vasp.6.3.2 27Jun22 (build Oct 31 2022 01:10:08) complex MD_VERSION_INFO: Compiled 2022-10-31T00:40:03-UTC in mrdevlin:/home/medea/data/ build/vasp6.3.2/17539/x86_64/src/src/build/std from svn 17539 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2023.05.11 08:35:22 running on 32 total cores distrk: each k-point on 32 cores, 1 groups distr: one band on NCORE= 1 cores, 32 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = kainite_100_0.02_D2_accurate_700_realspace_211_e5 PREC = Accurate ENCUT = 700 IBRION = 2 NSW = 800 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 60 ALGO = Normal (blocked Davidson) IVDW = 1 LVDW = .TRUE. VDW_S6 = 0.75 VDW_SCALING = 0.75 ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 0 SIGMA = 0.05 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 2.03 1.36 1.02 0.99 0.73 0.32 NPAR = 32 POTCAR: PAW_PBE K_sv 06Sep2000 POTCAR: PAW_PBE Mg 13Apr2007 POTCAR: PAW_PBE S 06Sep2000 POTCAR: PAW_PBE Cl 06Sep2000 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | For optimal performance we recommend to set | | NCORE = 2 up to number-of-cores-per-socket | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NCORE=1 might be grossly inefficient on modern | | multi-core architectures or massively parallel machines. Do your | | own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | | Unfortunately you need to use the default for GW and RPA | | calculations (for HF NCORE is supported but not extensively tested | | yet). | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE K_sv 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 5 number of lm-projection operators is LMMAX = 13 POTCAR: PAW_PBE Mg 13Apr2007 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 5 number of lm-projection operators is LMMAX = 13 POTCAR: PAW_PBE S 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Cl 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 16.25 optimisation between [QCUT,QGAM] = [ 13.49, 26.98] = [ 50.95,203.80] Ry Optimized for a Real-space Cutoff 1.32 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 11 13.489 11.234 0.17E-04 0.20E-04 0.80E-07 0 11 13.489 12.505 0.23E-04 0.38E-04 0.16E-06 1 10 13.489 167.359 0.66E-04 0.35E-03 0.90E-06 1 10 13.489 168.875 0.66E-04 0.35E-03 0.90E-06 2 10 13.489 3.435 0.39E-04 0.55E-04 0.30E-07 Optimization of the real space projectors (new method) maximal supplied QI-value = 18.90 optimisation between [QCUT,QGAM] = [ 13.42, 27.02] = [ 50.41,204.49] Ry Optimized for a Real-space Cutoff 1.21 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 13.417 28.265 0.56E-04 0.73E-04 0.17E-06 0 10 13.417 10.429 0.44E-04 0.56E-04 0.13E-06 1 9 13.417 13.073 0.21E-03 0.21E-03 0.97E-07 1 9 13.417 9.625 0.17E-03 0.17E-03 0.83E-07 2 9 13.417 4.652 0.12E-03 0.52E-05 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 13.49, 26.99] = [ 50.98,203.92] Ry Optimized for a Real-space Cutoff 1.14 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 13.493 187.594 0.16E-03 0.14E-03 0.50E-07 0 9 13.493 164.243 0.16E-03 0.13E-03 0.50E-07 1 9 13.493 67.533 0.13E-03 0.15E-03 0.15E-06 1 9 13.493 50.729 0.12E-03 0.15E-03 0.14E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 13.49, 26.99] = [ 50.98,203.92] Ry Optimized for a Real-space Cutoff 1.14 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 13.493 168.010 0.15E-03 0.13E-03 0.45E-07 0 9 13.493 164.674 0.15E-03 0.12E-03 0.44E-07 1 9 13.493 69.222 0.13E-03 0.15E-03 0.15E-06 1 9 13.493 56.786 0.13E-03 0.15E-03 0.15E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 13.37, 26.98] = [ 50.04,203.89] Ry Optimized for a Real-space Cutoff 1.07 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 13.368 20.381 0.21E-03 0.14E-03 0.16E-06 0 9 13.368 15.268 0.22E-03 0.15E-03 0.16E-06 1 8 13.368 5.964 0.23E-03 0.33E-03 0.15E-06 1 8 13.368 5.382 0.20E-03 0.28E-03 0.13E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 13.34, 27.02] = [ 49.83,204.46] Ry Optimized for a Real-space Cutoff 0.98 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 13.340 19.460 0.18E-03 0.41E-04 0.19E-06 0 8 13.340 12.209 0.17E-03 0.45E-04 0.18E-06 1 7 13.340 4.655 0.16E-03 0.30E-03 0.14E-06 PAW_PBE K_sv 06Sep2000 : energy of atom 1 EATOM= -775.0067 kinetic energy error for atom= 0.0005 (will be added to EATOM!!) PAW_PBE Mg 13Apr2007 : energy of atom 2 EATOM= -23.0369 kinetic energy error for atom= 0.0000 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 3 EATOM= -276.8230 kinetic energy error for atom= 0.0007 (will be added to EATOM!!) PAW_PBE Cl 06Sep2000 : energy of atom 4 EATOM= -409.7259 kinetic energy error for atom= 0.0011 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 5 EATOM= -432.3788 kinetic energy error for atom= 0.0091 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 6 EATOM= -12.4884 kinetic energy error for atom= 0.0002 (will be added to EATOM!!) POSCAR: kainite_100_0.02_D2_accurate_700_realspa positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.826 0.500 0.063- 50 3.00 51 3.00 31 3.25 32 3.25 25 3.28 26 3.34 2 4.30 2 0.463 0.500 0.164- 41 2.72 42 2.72 47 2.80 48 2.80 26 3.19 25 3.34 19 3.36 20 3.36 7 3.95 8 3.95 14 4.01 1 4.30 3 0.583 0.821 0.182- 37 2.64 33 2.69 45 2.84 47 2.87 85 2.89 84 3.04 27 3.09 19 3.34 17 3.35 9 3.67 15 3.95 8 4.16 6 4.83 4 0.583 0.179 0.182- 38 2.64 34 2.69 46 2.84 48 2.87 85 2.89 83 3.04 28 3.09 20 3.34 18 3.35 10 3.67 16 3.95 7 4.16 6 4.83 5 0.004 0.000 0.168- 39 2.84 40 2.84 45 2.86 46 2.86 30 3.21 28 3.39 27 3.39 18 3.50 17 3.50 10 4.04 9 4.04 6 4.43 6 0.356 0.000 0.054- 30 3.02 29 3.10 27 3.11 28 3.11 5 4.43 4 4.83 3 4.83 7 0.300 0.308 0.088- 48 2.59 57 2.76 77 3.03 31 3.08 28 3.37 25 3.48 10 3.91 2 3.95 4 4.16 8 0.300 0.692 0.088- 47 2.59 56 2.76 78 3.03 32 3.08 27 3.37 25 3.48 9 3.91 2 3.95 3 4.16 9 0.925 0.759 0.131- 45 1.94 50 2.00 78 2.04 56 2.07 84 2.13 3 3.67 8 3.91 5 4.04 10 0.925 0.241 0.131- 46 1.94 51 2.00 77 2.04 57 2.07 83 2.13 4 3.67 7 3.91 5 4.04 11 0.145 0.759 0.319- 58 1.98 62 1.98 81 2.14 52 2.14 35 2.16 43 2.24 12 0.145 0.241 0.319- 59 1.98 63 1.98 82 2.14 53 2.14 36 2.16 44 2.24 13 0.875 0.000 0.329- 64 2.03 65 2.03 76 2.04 75 2.08 39 2.21 40 2.21 14 0.361 0.500 0.320- 66 2.03 67 2.03 74 2.03 42 2.13 41 2.13 49 2.16 2 4.01 15 0.640 0.736 0.329- 68 2.00 60 2.02 79 2.09 33 2.14 54 2.14 37 2.26 3 3.95 16 0.640 0.264 0.329- 69 2.00 61 2.02 80 2.09 34 2.14 55 2.14 38 2.26 4 3.95 17 0.888 0.833 0.246- 37 1.46 35 1.47 39 1.49 45 1.54 3 3.35 5 3.50 18 0.888 0.167 0.246- 38 1.46 36 1.47 40 1.49 46 1.54 4 3.35 5 3.50 19 0.395 0.670 0.239- 33 1.48 41 1.48 47 1.50 43 1.51 3 3.34 2 3.36 20 0.395 0.330 0.239- 34 1.48 42 1.48 48 1.50 44 1.51 4 3.34 2 3.36 21 0.888 0.827 0.395- 70 1.44 62 1.49 60 1.52 64 1.53 22 0.888 0.173 0.395- 71 1.44 63 1.49 61 1.52 65 1.53 23 0.369 0.670 0.393- 72 1.44 68 1.49 58 1.51 66 1.54 24 0.369 0.330 0.393- 73 1.44 69 1.49 59 1.51 67 1.54 25 0.143 0.500 0.112- 1 3.28 2 3.34 7 3.48 8 3.48 26 0.786 0.500 0.196- 2 3.19 1 3.34 27 0.289 0.879 0.148- 3 3.09 6 3.11 8 3.37 5 3.39 28 0.289 0.121 0.148- 4 3.09 6 3.11 7 3.37 5 3.39 29 0.672 0.000 0.079- 6 3.10 30 0.044 0.000 0.041- 6 3.02 5 3.21 31 0.593 0.355 0.048- 7 3.08 1 3.25 32 0.593 0.645 0.048- 8 3.08 1 3.25 33 0.493 0.728 0.264- 19 1.48 15 2.14 3 2.69 34 0.493 0.272 0.264- 20 1.48 16 2.14 4 2.69 35 0.988 0.765 0.257- 17 1.47 11 2.16 36 0.988 0.235 0.257- 18 1.47 12 2.16 37 0.748 0.815 0.266- 17 1.46 15 2.26 3 2.64 38 0.748 0.185 0.266- 18 1.46 16 2.26 4 2.64 39 0.942 0.915 0.264- 17 1.49 13 2.21 5 2.84 40 0.942 0.085 0.264- 18 1.49 13 2.21 5 2.84 41 0.417 0.584 0.258- 19 1.48 14 2.13 2 2.72 42 0.417 0.416 0.258- 20 1.48 14 2.13 2 2.72 43 0.247 0.697 0.249- 19 1.51 11 2.24 44 0.247 0.303 0.249- 20 1.51 12 2.24 45 0.877 0.841 0.185- 17 1.54 9 1.94 3 2.84 5 2.86 46 0.877 0.159 0.185- 18 1.54 10 1.94 4 2.84 5 2.86 47 0.420 0.671 0.179- 19 1.50 8 2.59 2 2.80 3 2.87 48 0.420 0.329 0.179- 20 1.50 7 2.59 2 2.80 4 2.87 49 0.157 0.500 0.284- 87 0.97 88 0.97 14 2.16 50 0.811 0.656 0.129- 91 1.00 89 1.01 9 2.00 1 3.00 51 0.811 0.344 0.129- 92 1.00 90 1.01 10 2.00 1 3.00 52 0.218 0.872 0.284- 93 0.98 95 0.99 11 2.14 53 0.218 0.128 0.284- 94 0.98 96 0.99 12 2.14 54 0.758 0.633 0.298- 99 0.98 97 0.98 15 2.14 55 0.758 0.367 0.298- 100 0.98 98 0.98 16 2.14 56 0.084 0.685 0.161- 101 0.99 103 1.01 9 2.07 8 2.76 57 0.084 0.315 0.161- 102 0.99 104 1.01 10 2.07 7 2.76 58 0.306 0.747 0.368- 23 1.51 11 1.98 59 0.306 0.253 0.368- 24 1.51 12 1.98 60 0.807 0.752 0.376- 21 1.52 15 2.02 61 0.807 0.248 0.376- 22 1.52 16 2.02 62 0.025 0.825 0.367- 21 1.49 11 1.98 63 0.025 0.175 0.367- 22 1.49 12 1.98 64 0.809 0.904 0.375- 21 1.53 13 2.03 65 0.809 0.096 0.375- 22 1.53 13 2.03 66 0.295 0.596 0.366- 23 1.54 14 2.03 67 0.295 0.404 0.366- 24 1.54 14 2.03 68 0.519 0.668 0.377- 23 1.49 15 2.00 69 0.519 0.332 0.377- 24 1.49 16 2.00 70 0.901 0.829 0.453- 21 1.44 71 0.901 0.171 0.453- 22 1.44 72 0.350 0.668 0.450- 23 1.44 73 0.350 0.332 0.450- 24 1.44 74 0.558 0.500 0.350- 106 0.97 105 0.97 14 2.03 75 0.679 0.000 0.293- 109 0.97 107 0.98 13 2.08 76 0.079 0.000 0.352- 110 0.97 108 1.01 13 2.04 77 0.062 0.184 0.080- 113 1.00 111 1.01 10 2.04 7 3.03 78 0.062 0.816 0.080- 114 1.00 112 1.01 9 2.04 8 3.03 79 0.550 0.850 0.350- 115 0.98 117 1.00 15 2.09 80 0.550 0.150 0.350- 116 0.98 118 1.00 16 2.09 81 0.042 0.647 0.344- 119 0.98 121 1.02 11 2.14 82 0.042 0.353 0.344- 120 0.98 122 1.02 12 2.14 83 0.761 0.193 0.082- 125 0.99 123 0.99 10 2.13 4 3.04 84 0.761 0.807 0.082- 126 0.99 124 0.99 9 2.13 3 3.04 85 0.559 0.000 0.192- 129 0.98 127 1.00 3 2.89 4 2.89 86 0.108 0.000 0.456- 130 0.97 128 0.97 87 0.136 0.500 0.246- 49 0.97 88 0.070 0.500 0.303- 49 0.97 89 0.723 0.652 0.107- 50 1.01 90 0.723 0.348 0.107- 51 1.01 91 0.807 0.610 0.156- 50 1.00 92 0.807 0.390 0.156- 51 1.00 93 0.251 0.861 0.248- 52 0.98 94 0.251 0.139 0.248- 53 0.98 95 0.126 0.899 0.280- 52 0.99 96 0.126 0.101 0.280- 53 0.99 97 0.858 0.640 0.305- 54 0.98 98 0.858 0.360 0.305- 55 0.98 99 0.748 0.602 0.265- 54 0.98 100 0.748 0.398 0.265- 55 0.98 101 0.083 0.625 0.154- 56 0.99 102 0.083 0.375 0.154- 57 0.99 103 0.136 0.694 0.195- 56 1.01 104 0.136 0.306 0.195- 57 1.01 105 0.569 0.500 0.389- 74 0.97 106 0.651 0.500 0.335- 74 0.97 107 0.643 0.000 0.257- 75 0.98 108 0.096 0.000 0.392- 76 1.01 109 0.598 0.000 0.317- 75 0.97 110 0.169 0.000 0.335- 76 0.97 111 0.142 0.162 0.103- 77 1.01 112 0.142 0.838 0.103- 78 1.01 113 0.034 0.134 0.059- 77 1.00 114 0.034 0.866 0.059- 78 1.00 115 0.469 0.837 0.373- 79 0.98 116 0.469 0.163 0.373- 80 0.98 117 0.626 0.876 0.371- 79 1.00 118 0.626 0.124 0.371- 80 1.00 119 0.985 0.666 0.374- 81 0.98 120 0.985 0.334 0.374- 82 0.98 121 0.129 0.618 0.359- 81 1.02 122 0.129 0.382 0.359- 82 1.02 123 0.742 0.134 0.073- 83 0.99 124 0.742 0.866 0.073- 84 0.99 125 0.703 0.230 0.060- 83 0.99 126 0.703 0.770 0.060- 84 0.99 127 0.595 0.000 0.155- 85 1.00 128 0.022 0.000 0.476- 86 0.97 129 0.457 0.000 0.189- 85 0.98 130 0.184 0.000 0.481- 86 0.97 LATTYP: Found a simple orthorhombic cell. ALAT = 9.6018300000 B/A-ratio = 1.6721395817 C/A-ratio = 2.6036703420 Lattice vectors: A1 = ( 9.6018300000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 16.0556000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 25.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 2 space group operations (whereof 2 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1h. Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 2 space group operations (whereof 2 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1h. Subroutine INISYM returns: Found 2 space group operations (whereof 2 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3854.0785 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 position of ions in fractional coordinates (direct lattice) 0.825766660 0.500000000 0.063129000 0.463323630 0.500000000 0.164442620 0.582760320 0.821235900 0.182052580 0.582760320 0.178764100 0.182052580 0.003975710 0.000000000 0.168006130 0.356392580 0.000000000 0.053552570 0.299661580 0.308398020 0.087779220 0.299661580 0.691601980 0.087779220 0.925076260 0.759478790 0.130662620 0.925076260 0.240521210 0.130662620 0.144848230 0.758707780 0.319070830 0.144848230 0.241292220 0.319070830 0.874874920 0.000000000 0.329131620 0.361433210 0.500000000 0.320075840 0.639770540 0.735693780 0.328640280 0.639770540 0.264306220 0.328640280 0.888246550 0.832588490 0.246142260 0.888246550 0.167411510 0.246142260 0.394696530 0.669771890 0.238622970 0.394696530 0.330228110 0.238622970 0.887613140 0.827207720 0.395469600 0.887613140 0.172792280 0.395469600 0.369364920 0.670013680 0.393206100 0.369364920 0.329986320 0.393206100 0.142781840 0.500000000 0.112067240 0.785542710 0.500000000 0.195632360 0.289344510 0.879334790 0.147614230 0.289344510 0.120665210 0.147614230 0.672401010 0.000000000 0.079449920 0.043686670 0.000000000 0.040573130 0.592504760 0.355376290 0.047759180 0.592504760 0.644623710 0.047759180 0.493030060 0.728189620 0.264391950 0.493030060 0.271810380 0.264391950 0.987834480 0.765193490 0.257358090 0.987834480 0.234806510 0.257358090 0.748168500 0.814602500 0.266181180 0.748168500 0.185397500 0.266181180 0.941698010 0.914889160 0.264471760 0.941698010 0.085110840 0.264471760 0.417106240 0.583511120 0.257651590 0.417106240 0.416488880 0.257651590 0.247107410 0.697315230 0.248614170 0.247107410 0.302684770 0.248614170 0.877037480 0.841161870 0.185021920 0.877037480 0.158838130 0.185021920 0.420089560 0.671057790 0.179409940 0.420089560 0.328942210 0.179409940 0.157394770 0.500000000 0.283806500 0.810782710 0.655587680 0.129205410 0.810782710 0.344412320 0.129205410 0.218331340 0.872201490 0.283901810 0.218331340 0.127798510 0.283901810 0.757929450 0.632936700 0.298365470 0.757929450 0.367063300 0.298365470 0.083923770 0.685231640 0.160527980 0.083923770 0.314768360 0.160527980 0.306364610 0.746902670 0.367866920 0.306364610 0.253097330 0.367866920 0.807111000 0.751562880 0.376490470 0.807111000 0.248437120 0.376490470 0.024826360 0.825488870 0.367380880 0.024826360 0.174511130 0.367380880 0.808783480 0.903630010 0.375090660 0.808783480 0.096369990 0.375090660 0.294917490 0.595787080 0.366376680 0.294917490 0.404212920 0.366376680 0.518591470 0.667549260 0.376824210 0.518591470 0.332450740 0.376824210 0.900965050 0.829147740 0.452823000 0.900965050 0.170852260 0.452823000 0.350013170 0.667558310 0.450178660 0.350013170 0.332441690 0.450178660 0.558201500 0.500000000 0.350301040 0.679003600 0.000000000 0.293290710 0.078708880 0.000000000 0.352206650 0.062295910 0.184149900 0.080140800 0.062295910 0.815850100 0.080140800 0.549659560 0.849612320 0.350223060 0.549659560 0.150387680 0.350223060 0.042258100 0.646819160 0.344039430 0.042258100 0.353180840 0.344039430 0.761429080 0.193208110 0.081965200 0.761429080 0.806791890 0.081965200 0.558810540 0.000000000 0.192429560 0.108196800 0.000000000 0.455729500 0.135658810 0.500000000 0.245944630 0.069817130 0.500000000 0.303307620 0.723269440 0.652430820 0.106864730 0.723269440 0.347569180 0.106864730 0.807404850 0.610179660 0.156432000 0.807404850 0.389820340 0.156432000 0.250941090 0.860753100 0.247601380 0.250941090 0.139246900 0.247601380 0.126119340 0.898949710 0.279648320 0.126119340 0.101050290 0.279648320 0.858203500 0.640036250 0.304983100 0.858203500 0.359963750 0.304983100 0.747649760 0.602485780 0.264844900 0.747649760 0.397514220 0.264844900 0.082611270 0.624633360 0.154324870 0.082611270 0.375366640 0.154324870 0.136474510 0.694239670 0.195189140 0.136474510 0.305760330 0.195189140 0.568856300 0.500000000 0.388917440 0.650962370 0.500000000 0.335057070 0.643199220 0.000000000 0.256564170 0.095962390 0.000000000 0.391937090 0.598153670 0.000000000 0.316665890 0.169380820 0.000000000 0.335234780 0.141566490 0.161689930 0.102718370 0.141566490 0.838310070 0.102718370 0.033909940 0.133813160 0.059465970 0.033909940 0.866186840 0.059465970 0.469452600 0.836706770 0.373021140 0.469452600 0.163293230 0.373021140 0.626328160 0.876469600 0.370705410 0.626328160 0.123530400 0.370705410 0.985012870 0.665969750 0.374209980 0.985012870 0.334030250 0.374209980 0.128633940 0.618071440 0.358546120 0.128633940 0.381928560 0.358546120 0.742418550 0.134197840 0.073081130 0.742418550 0.865802160 0.073081130 0.702569990 0.230162520 0.059948770 0.702569990 0.769837480 0.059948770 0.595471030 0.000000000 0.155029700 0.021826990 0.000000000 0.475961900 0.457379070 0.000000000 0.188920740 0.184421280 0.000000000 0.481070740 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 91 92 92 93 93 94 94 95 95 96 96 97 97 98 98 99 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 118 118 119 119 120 120 121 121 122 122 123 123 124 124 125 125 126 126 127 127 128 128 129 129 130 130 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.052073407 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.040000000 0.000000000 0.000000000 1.000000000 Length of vectors 0.052073407 0.062283565 0.040000000 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 2 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.052073 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 2 k-points in BZ NKDIM = 2 number of bands NBANDS= 352 number of dos NEDOS = 301 number of ions NIONS = 130 non local maximal LDIM = 5 non local SUM 2l+1 LMDIM = 13 total plane-waves NPLWV = ****** max r-space proj IRMAX = 6428 max aug-charges IRDMAX= 30873 dimension x,y,z NGX = 84 NGY = 140 NGZ = 216 dimension x,y,z NGXF= 168 NGYF= 280 NGZF= 432 support grid NGXF= 168 NGYF= 280 NGZF= 432 ions per type = 8 8 8 8 54 44 NGX,Y,Z is equivalent to a cutoff of 14.54, 14.50, 14.36 a.u. NGXF,Y,Z is equivalent to a cutoff of 29.09, 28.99, 28.73 a.u. SYSTEM = kainite_100_0.02_D2_accurate_700_realspa POSCAR = kainite_100_0.02_D2_accurate_700_realspa Startparameter for this run: NWRITE = 1 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 700.0 eV 51.45 Ry 7.17 a.u. 20.71 34.64 53.93*2*pi/ulx,y,z ENINI = 700.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00025 -0.00025 -0.00025 -0.00025 ROPT = -0.00025 -0.00025 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 800 number of steps for IOM NBLOCK = 1; KBLOCK = 800 inner block; outer block IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 1 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.211E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 39.10 24.30 32.07 35.45 16.00 1.00 Ionic Valenz ZVAL = 9.00 2.00 6.00 7.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 2.03 1.36 1.02 0.99 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 1.00 NELECT = 560.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0010 energy-eigenvalue tresh-hold EBREAK = 0.71E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 29.65 200.07 Fermi-wavevector in a.u.,A,eV,Ry = 0.860658 1.626408 10.078275 0.740732 Thomas-Fermi vector in A = 1.978196 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- conjugate gradient relaxation of ions charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 72 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Gauss-broadening in eV SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.500 0.05207341 0.00000000 0.00000000 0.500 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.500 0.50000000 0.00000000 0.00000000 0.500 position of ions in fractional coordinates (direct lattice) 0.82576666 0.50000000 0.06312900 0.46332363 0.50000000 0.16444262 0.58276032 0.82123590 0.18205258 0.58276032 0.17876410 0.18205258 0.00397571 0.00000000 0.16800613 0.35639258 0.00000000 0.05355257 0.29966158 0.30839802 0.08777922 0.29966158 0.69160198 0.08777922 0.92507626 0.75947879 0.13066262 0.92507626 0.24052121 0.13066262 0.14484823 0.75870778 0.31907083 0.14484823 0.24129222 0.31907083 0.87487492 0.00000000 0.32913162 0.36143321 0.50000000 0.32007584 0.63977054 0.73569378 0.32864028 0.63977054 0.26430622 0.32864028 0.88824655 0.83258849 0.24614226 0.88824655 0.16741151 0.24614226 0.39469653 0.66977189 0.23862297 0.39469653 0.33022811 0.23862297 0.88761314 0.82720772 0.39546960 0.88761314 0.17279228 0.39546960 0.36936492 0.67001368 0.39320610 0.36936492 0.32998632 0.39320610 0.14278184 0.50000000 0.11206724 0.78554271 0.50000000 0.19563236 0.28934451 0.87933479 0.14761423 0.28934451 0.12066521 0.14761423 0.67240101 0.00000000 0.07944992 0.04368667 0.00000000 0.04057313 0.59250476 0.35537629 0.04775918 0.59250476 0.64462371 0.04775918 0.49303006 0.72818962 0.26439195 0.49303006 0.27181038 0.26439195 0.98783448 0.76519349 0.25735809 0.98783448 0.23480651 0.25735809 0.74816850 0.81460250 0.26618118 0.74816850 0.18539750 0.26618118 0.94169801 0.91488916 0.26447176 0.94169801 0.08511084 0.26447176 0.41710624 0.58351112 0.25765159 0.41710624 0.41648888 0.25765159 0.24710741 0.69731523 0.24861417 0.24710741 0.30268477 0.24861417 0.87703748 0.84116187 0.18502192 0.87703748 0.15883813 0.18502192 0.42008956 0.67105779 0.17940994 0.42008956 0.32894221 0.17940994 0.15739477 0.50000000 0.28380650 0.81078271 0.65558768 0.12920541 0.81078271 0.34441232 0.12920541 0.21833134 0.87220149 0.28390181 0.21833134 0.12779851 0.28390181 0.75792945 0.63293670 0.29836547 0.75792945 0.36706330 0.29836547 0.08392377 0.68523164 0.16052798 0.08392377 0.31476836 0.16052798 0.30636461 0.74690267 0.36786692 0.30636461 0.25309733 0.36786692 0.80711100 0.75156288 0.37649047 0.80711100 0.24843712 0.37649047 0.02482636 0.82548887 0.36738088 0.02482636 0.17451113 0.36738088 0.80878348 0.90363001 0.37509066 0.80878348 0.09636999 0.37509066 0.29491749 0.59578708 0.36637668 0.29491749 0.40421292 0.36637668 0.51859147 0.66754926 0.37682421 0.51859147 0.33245074 0.37682421 0.90096505 0.82914774 0.45282300 0.90096505 0.17085226 0.45282300 0.35001317 0.66755831 0.45017866 0.35001317 0.33244169 0.45017866 0.55820150 0.50000000 0.35030104 0.67900360 0.00000000 0.29329071 0.07870888 0.00000000 0.35220665 0.06229591 0.18414990 0.08014080 0.06229591 0.81585010 0.08014080 0.54965956 0.84961232 0.35022306 0.54965956 0.15038768 0.35022306 0.04225810 0.64681916 0.34403943 0.04225810 0.35318084 0.34403943 0.76142908 0.19320811 0.08196520 0.76142908 0.80679189 0.08196520 0.55881054 0.00000000 0.19242956 0.10819680 0.00000000 0.45572950 0.13565881 0.50000000 0.24594463 0.06981713 0.50000000 0.30330762 0.72326944 0.65243082 0.10686473 0.72326944 0.34756918 0.10686473 0.80740485 0.61017966 0.15643200 0.80740485 0.38982034 0.15643200 0.25094109 0.86075310 0.24760138 0.25094109 0.13924690 0.24760138 0.12611934 0.89894971 0.27964832 0.12611934 0.10105029 0.27964832 0.85820350 0.64003625 0.30498310 0.85820350 0.35996375 0.30498310 0.74764976 0.60248578 0.26484490 0.74764976 0.39751422 0.26484490 0.08261127 0.62463336 0.15432487 0.08261127 0.37536664 0.15432487 0.13647451 0.69423967 0.19518914 0.13647451 0.30576033 0.19518914 0.56885630 0.50000000 0.38891744 0.65096237 0.50000000 0.33505707 0.64319922 0.00000000 0.25656417 0.09596239 0.00000000 0.39193709 0.59815367 0.00000000 0.31666589 0.16938082 0.00000000 0.33523478 0.14156649 0.16168993 0.10271837 0.14156649 0.83831007 0.10271837 0.03390994 0.13381316 0.05946597 0.03390994 0.86618684 0.05946597 0.46945260 0.83670677 0.37302114 0.46945260 0.16329323 0.37302114 0.62632816 0.87646960 0.37070541 0.62632816 0.12353040 0.37070541 0.98501287 0.66596975 0.37420998 0.98501287 0.33403025 0.37420998 0.12863394 0.61807144 0.35854612 0.12863394 0.38192856 0.35854612 0.74241855 0.13419784 0.07308113 0.74241855 0.86580216 0.07308113 0.70256999 0.23016252 0.05994877 0.70256999 0.76983748 0.05994877 0.59547103 0.00000000 0.15502970 0.02182699 0.00000000 0.47596190 0.45737907 0.00000000 0.18892074 0.18442128 0.00000000 0.48107074 position of ions in cartesian coordinates (Angst): 7.92887109 8.02780000 1.57822500 4.44875473 8.02780000 4.11106550 5.59556552 13.18543512 4.55131450 5.59556552 2.87016488 4.55131450 0.03817409 0.00000000 4.20015325 3.42202097 0.00000000 1.33881425 2.87729955 4.95151525 2.19448050 2.87729955 11.10408475 2.19448050 8.88242499 12.19388766 3.26656550 8.88242499 3.86171234 3.26656550 1.39080808 12.18150863 7.97677075 1.39080808 3.87409137 7.97677075 8.40040025 0.00000000 8.22829050 3.47042024 8.02780000 8.00189600 6.14296796 11.81200505 8.21600700 6.14296796 4.24359495 8.21600700 8.52879237 13.36770776 6.15355650 8.52879237 2.68789224 6.15355650 3.78980898 10.75358956 5.96557425 3.78980898 5.30201044 5.96557425 8.52271048 13.28131627 9.88674000 8.52271048 2.77428373 9.88674000 3.54657917 10.75747164 9.83015250 3.54657917 5.29812836 9.83015250 1.37096695 8.02780000 2.80168100 7.54264756 8.02780000 4.89080900 2.77823680 14.11824765 3.69035575 2.77823680 1.93735235 3.69035575 6.45628019 0.00000000 1.98624800 0.41947198 0.00000000 1.01432825 5.68912998 5.70577956 1.19397950 5.68912998 10.34982044 1.19397950 4.73399082 11.69152126 6.60979875 4.73399082 4.36407874 6.60979875 9.48501875 12.28564060 6.43395225 9.48501875 3.76995940 6.43395225 7.18378675 13.07893190 6.65452950 7.18378675 2.97666810 6.65452950 9.04202420 14.68909440 6.61179400 9.04202420 1.36650560 6.61179400 4.00498321 9.36862114 6.44128975 4.00498321 6.68697886 6.44128975 2.37268334 11.19581441 6.21535425 2.37268334 4.85978559 6.21535425 8.42116479 13.50535852 4.62554800 8.42116479 2.55024148 4.62554800 4.03362854 10.77423545 4.48524850 4.03362854 5.28136455 4.48524850 1.51127782 8.02780000 7.09516250 7.78499775 10.52585356 3.23013525 7.78499775 5.52974644 3.23013525 2.09638041 14.00371824 7.09754525 2.09638041 2.05188176 7.09754525 7.27750973 10.16217848 7.45913675 7.27750973 5.89342152 7.45913675 0.80582177 11.00180512 4.01319950 0.80582177 5.05379488 4.01319950 2.94166090 11.99197051 9.19667300 2.94166090 4.06362949 9.19667300 7.74974261 12.06679298 9.41226175 7.74974261 3.98880702 9.41226175 0.23837849 13.25371910 9.18452200 0.23837849 2.80188090 9.18452200 7.76580148 14.50832199 9.37726650 7.76580148 1.54727801 9.37726650 2.83174760 9.56571904 9.15941700 2.83174760 6.48988096 9.15941700 4.97942713 10.71790390 9.42060525 4.97942713 5.33769610 9.42060525 8.65091325 13.31246445 11.32057500 8.65091325 2.74313555 11.32057500 3.36076696 10.71804920 11.25446650 3.36076696 5.33755080 11.25446650 5.35975591 8.02780000 8.75752600 6.51967714 0.00000000 7.33226775 0.75574929 0.00000000 8.80516625 0.59815474 2.95663713 2.00352000 0.59815474 13.09896287 2.00352000 5.27773765 13.64103556 8.75557650 5.27773765 2.41456444 8.75557650 0.40575509 10.38506971 8.60098575 0.40575509 5.67053029 8.60098575 7.31111258 3.10207213 2.04913000 7.31111258 12.95352787 2.04913000 5.36560381 0.00000000 4.81073900 1.03888728 0.00000000 11.39323750 1.30257283 8.02780000 6.14861575 0.67037221 8.02780000 7.58269050 6.94471021 10.47516827 2.67161825 6.94471021 5.58043173 2.67161825 7.75256411 9.79680055 3.91080000 7.75256411 6.25879945 3.91080000 2.40949369 13.81990747 6.19003450 2.40949369 2.23569253 6.19003450 1.21097646 14.43317696 6.99120800 1.21097646 1.62242304 6.99120800 8.24032411 10.27616602 7.62457750 8.24032411 5.77943398 7.62457750 7.17880590 9.67327069 6.62112250 7.17880590 6.38232931 6.62112250 0.79321937 10.02886337 3.85812175 0.79321937 6.02673663 3.85812175 1.31040504 11.14643445 4.87972850 1.31040504 4.90916555 4.87972850 5.46206149 8.02780000 9.72293600 6.25043001 8.02780000 8.37642675 6.17588957 0.00000000 6.41410425 0.92141456 0.00000000 9.79842725 5.74336985 0.00000000 7.91664725 1.62636584 0.00000000 8.38086950 1.35929737 2.59602884 2.56795925 1.35929737 13.45957116 2.56795925 0.32559748 2.14845057 1.48664925 0.32559748 13.90714943 1.48664925 4.50760406 13.43382922 9.32552850 4.50760406 2.62177078 9.32552850 6.01389652 14.07224531 9.26763525 6.01389652 1.98335469 9.26763525 9.45792613 10.69254392 9.35524950 9.45792613 5.36305608 9.35524950 1.23512122 9.92350781 8.96365300 1.23512122 6.13209219 8.96365300 7.12857671 2.15462684 1.82702825 7.12857671 13.90097316 1.82702825 6.74595761 3.69539736 1.49871925 6.74595761 12.36020264 1.49871925 5.71761160 0.00000000 3.87574250 0.20957905 0.00000000 11.89904750 4.39167608 0.00000000 4.72301850 1.77078178 0.00000000 12.02676850 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 162019 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 162058 maximum and minimum number of plane-waves per node : 162058 162019 maximum number of plane-waves: 162058 maximum index in each direction: IXMAX= 20 IYMAX= 34 IZMAX= 53 IXMIN= -21 IYMIN= -34 IZMIN= -53 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults NGX is ok and might be reduce to 84 NGY is ok and might be reduce to 140 NGZ is ok and might be reduce to 216 serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 334560. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 46293. kBytes fftplans : 33909. kBytes grid : 165903. kBytes one-center: 1054. kBytes wavefun : 57401. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 41 NGY = 69 NGZ =107 (NGX =168 NGY =280 NGZ =432) gives a total of 302703 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 6210 Maximum index for augmentation-charges 2082 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.113 Maximum number of real-space cells 4x 3x 2 Maximum number of reciprocal cells 2x 3x 4 --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6154747E+04 (-0.2684681E+05) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 448.02741169 Ewald energy TEWEN = 116433.97307331 -Hartree energ DENC = -147081.89141289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1775.73607522 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.03027442 eigenvalues EBANDS = -1577.58803480 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 6154.74657214 eV energy without entropy = 6154.77684656 energy(sigma->0) = 6154.76170935 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.5832571E+04 (-0.5650719E+04) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 448.02741169 Ewald energy TEWEN = 116433.97307331 -Hartree energ DENC = -147081.89141289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1775.73607522 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7410.18940607 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 322.17547528 eV energy without entropy = 322.17547528 energy(sigma->0) = 322.17547528 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1045092E+04 (-0.1041807E+04) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 448.02741169 Ewald energy TEWEN = 116433.97307331 -Hartree energ DENC = -147081.89141289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1775.73607522 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8455.28168182 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -722.91680047 eV energy without entropy = -722.91680047 energy(sigma->0) = -722.91680047 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2893612E+02 (-0.2884538E+02) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 448.02741169 Ewald energy TEWEN = 116433.97307331 -Hartree energ DENC = -147081.89141289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1775.73607522 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8484.21779811 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -751.85291675 eV energy without entropy = -751.85291675 energy(sigma->0) = -751.85291675 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.1157780E+01 (-0.1157081E+01) number of electron 559.9999982 magnetization augmentation part 42.5418209 magnetization Broyden mixing: rms(total) = 0.12585E+02 rms(broyden)= 0.12585E+02 rms(prec ) = 0.12724E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 448.02741169 Ewald energy TEWEN = 116433.97307331 -Hartree energ DENC = -147081.89141289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1775.73607522 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8485.37557822 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -753.01069686 eV energy without entropy = -753.01069686 energy(sigma->0) = -753.01069686 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.8038282E+02 (-0.3675027E+02) number of electron 559.9999986 magnetization augmentation part 35.0517478 magnetization Broyden mixing: rms(total) = 0.74220E+01 rms(broyden)= 0.74219E+01 rms(prec ) = 0.74363E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6511 1.6511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 448.02741169 Ewald energy TEWEN = 116433.97307331 -Hartree energ DENC = -148029.66264811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1836.78568752 PAW double counting = 41077.84310898 -40718.16394723 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7495.59549650 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -672.62787211 eV energy without entropy = -672.62787211 energy(sigma->0) = -672.62787211 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1109020E+01 (-0.2082960E+01) number of electron 559.9999986 magnetization augmentation part 34.9088484 magnetization Broyden mixing: rms(total) = 0.12310E+01 rms(broyden)= 0.12310E+01 rms(prec ) = 0.12506E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4133 1.0963 1.7303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 448.02741169 Ewald energy TEWEN = 116433.97307331 -Hartree energ DENC = -148282.83481749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1849.37701874 PAW double counting = 59463.58779115 -59105.56387065 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7252.25039693 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -671.51885196 eV energy without entropy = -671.51885196 energy(sigma->0) = -671.51885196 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.3876673E+00 (-0.1298255E+00) number of electron 559.9999986 magnetization augmentation part 35.0312865 magnetization Broyden mixing: rms(total) = 0.40172E+00 rms(broyden)= 0.40172E+00 rms(prec ) = 0.42428E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5368 1.0317 1.6484 1.9302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 448.02741169 Ewald energy TEWEN = 116433.97307331 -Hartree energ DENC = -148354.31364620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1851.43833627 PAW double counting = 62524.94619067 -62167.88919644 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7181.47829218 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -671.13118466 eV energy without entropy = -671.13118466 energy(sigma->0) = -671.13118466 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1769969E+00 (-0.3377301E-01) number of electron 559.9999986 magnetization augmentation part 35.0057228 magnetization Broyden mixing: rms(total) = 0.12800E+00 rms(broyden)= 0.12800E+00 rms(prec ) = 0.15005E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5400 2.2715 1.7634 1.0300 1.0951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 448.02741169 Ewald energy TEWEN = 116433.97307331 -Hartree energ DENC = -148442.77679300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.18861314 PAW double counting = 63571.75954831 -63215.45269066 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7094.83828876 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -670.95418774 eV energy without entropy = -670.95418774 energy(sigma->0) = -670.95418774 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.4786353E-01 (-0.1331405E-01) number of electron 559.9999986 magnetization augmentation part 34.9671963 magnetization Broyden mixing: rms(total) = 0.69691E-01 rms(broyden)= 0.69690E-01 rms(prec ) = 0.86990E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5447 2.2028 2.2028 1.3587 1.0798 0.8795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 448.02741169 Ewald energy TEWEN = 116433.97307331 -Hartree energ DENC = -148490.62792616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1855.28024245 PAW double counting = 63828.42947162 -63472.24351798 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7047.91001737 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -670.90632422 eV energy without entropy = -670.90632422 energy(sigma->0) = -670.90632422 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1317466E-01 (-0.4991760E-02) number of electron 559.9999986 magnetization augmentation part 34.9667131 magnetization Broyden mixing: rms(total) = 0.34738E-01 rms(broyden)= 0.34737E-01 rms(prec ) = 0.49512E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5757 2.6532 2.2567 1.4802 1.0317 1.0161 1.0161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 448.02741169 Ewald energy TEWEN = 116433.97307331 -Hartree energ DENC = -148521.24110714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1855.57087077 PAW double counting = 63793.48453139 -63437.14115670 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7017.73171109 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -670.89314956 eV energy without entropy = -670.89314956 energy(sigma->0) = -670.89314956 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1988389E-02 (-0.2090237E-02) number of electron 559.9999986 magnetization augmentation part 34.9619465 magnetization Broyden mixing: rms(total) = 0.18056E-01 rms(broyden)= 0.18056E-01 rms(prec ) = 0.29456E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5785 2.8459 2.3818 1.6049 0.9367 1.1531 1.0636 1.0636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 448.02741169 Ewald energy TEWEN = 116433.97307331 -Hartree energ DENC = -148544.88198111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1855.76112969 PAW double counting = 63769.64416025 -63413.21043638 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6994.36945685 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -670.89116117 eV energy without entropy = -670.89116117 energy(sigma->0) = -670.89116117 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4960248E-02 (-0.1086297E-02) number of electron 559.9999986 magnetization augmentation part 34.9617734 magnetization Broyden mixing: rms(total) = 0.11178E-01 rms(broyden)= 0.11177E-01 rms(prec ) = 0.18561E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6588 3.5959 2.5111 1.7471 1.3044 1.1010 1.1010 1.0291 0.8805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 448.02741169 Ewald energy TEWEN = 116433.97307331 -Hartree energ DENC = -148561.97426034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1855.80208896 PAW double counting = 63746.32470375 -63389.81702295 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6977.39705406 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -670.89612142 eV energy without entropy = -670.89612142 energy(sigma->0) = -670.89612142 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.6332438E-02 (-0.5932580E-03) number of electron 559.9999986 magnetization augmentation part 34.9596708 magnetization Broyden mixing: rms(total) = 0.69397E-02 rms(broyden)= 0.69394E-02 rms(prec ) = 0.10457E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7489 4.4497 2.5109 2.0909 1.5110 1.0900 1.0900 0.9637 1.0172 1.0172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 448.02741169 Ewald energy TEWEN = 116433.97307331 -Hartree energ DENC = -148577.85785211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1855.83335918 PAW double counting = 63716.91501838 -63360.36480822 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6961.59359431 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -670.90245386 eV energy without entropy = -670.90245386 energy(sigma->0) = -670.90245386 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4836525E-02 (-0.4588961E-03) number of electron 559.9999986 magnetization augmentation part 34.9584025 magnetization Broyden mixing: rms(total) = 0.72654E-02 rms(broyden)= 0.72652E-02 rms(prec ) = 0.86786E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6952 4.9110 2.5852 1.8885 1.6638 1.3045 1.0006 1.0006 1.0475 0.8638 0.6866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 448.02741169 Ewald energy TEWEN = 116433.97307331 -Hartree energ DENC = -148586.04116463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1855.84055064 PAW double counting = 63718.60228218 -63362.05540766 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6953.41897414 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -670.90729038 eV energy without entropy = -670.90729038 energy(sigma->0) = -670.90729038 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.1327035E-02 (-0.6762474E-04) number of electron 559.9999986 magnetization augmentation part 34.9574494 magnetization Broyden mixing: rms(total) = 0.54493E-02 rms(broyden)= 0.54493E-02 rms(prec ) = 0.66880E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6670 5.1144 2.5983 1.7856 1.7856 1.3830 1.0773 0.9082 0.9796 0.9796 0.8625 0.8625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 448.02741169 Ewald energy TEWEN = 116433.97307331 -Hartree energ DENC = -148588.24087156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1855.83898841 PAW double counting = 63708.79722008 -63352.25174864 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6951.21762894 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -670.90861742 eV energy without entropy = -670.90861742 energy(sigma->0) = -670.90861742 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1326268E-02 (-0.1220616E-04) number of electron 559.9999986 magnetization augmentation part 34.9580028 magnetization Broyden mixing: rms(total) = 0.22633E-02 rms(broyden)= 0.22632E-02 rms(prec ) = 0.38094E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7504 5.4525 2.5593 2.3693 2.3693 1.3931 0.9833 0.9833 1.0866 1.0866 0.8870 0.9175 0.9175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 448.02741169 Ewald energy TEWEN = 116433.97307331 -Hartree energ DENC = -148589.92271563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1855.83147794 PAW double counting = 63701.21457097 -63344.66973830 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6949.52896188 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -670.90994368 eV energy without entropy = -670.90994368 energy(sigma->0) = -670.90994368 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1915846E-02 (-0.1720884E-04) number of electron 559.9999986 magnetization augmentation part 34.9582957 magnetization Broyden mixing: rms(total) = 0.26507E-02 rms(broyden)= 0.26507E-02 rms(prec ) = 0.32558E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7521 5.7421 2.9181 2.4613 1.8921 1.4589 1.2274 1.2274 1.0808 0.9168 0.9778 0.9778 0.9482 0.9482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 448.02741169 Ewald energy TEWEN = 116433.97307331 -Hartree energ DENC = -148592.12381124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1855.82438310 PAW double counting = 63699.81323329 -63343.27592204 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6947.31516587 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -670.91185953 eV energy without entropy = -670.91185953 energy(sigma->0) = -670.91185953 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.7649725E-03 (-0.7456951E-05) number of electron 559.9999986 magnetization augmentation part 34.9579038 magnetization Broyden mixing: rms(total) = 0.12815E-02 rms(broyden)= 0.12815E-02 rms(prec ) = 0.18300E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7255 5.7666 3.2465 2.4272 1.7638 1.7638 1.4114 1.1460 1.1460 0.9441 0.9441 1.0364 0.8967 0.8323 0.8323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 448.02741169 Ewald energy TEWEN = 116433.97307331 -Hartree energ DENC = -148593.22178771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1855.82292605 PAW double counting = 63705.37659071 -63348.84007471 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6946.21570208 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -670.91262450 eV energy without entropy = -670.91262450 energy(sigma->0) = -670.91262450 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.4283591E-03 (-0.1312856E-05) number of electron 559.9999986 magnetization augmentation part 34.9579012 magnetization Broyden mixing: rms(total) = 0.79910E-03 rms(broyden)= 0.79909E-03 rms(prec ) = 0.12607E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7796 5.9997 3.6756 2.4268 2.0571 2.0571 1.2313 1.2313 0.9647 0.9647 1.2312 1.1926 0.9858 0.8839 0.8959 0.8959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 448.02741169 Ewald energy TEWEN = 116433.97307331 -Hartree energ DENC = -148593.69901525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1855.82159303 PAW double counting = 63706.35595804 -63349.81814132 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6945.73887058 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -670.91305286 eV energy without entropy = -670.91305286 energy(sigma->0) = -670.91305286 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4413502E-03 (-0.2070156E-05) number of electron 559.9999986 magnetization augmentation part 34.9579547 magnetization Broyden mixing: rms(total) = 0.43474E-03 rms(broyden)= 0.43473E-03 rms(prec ) = 0.72582E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8896 6.7064 4.7325 2.5723 2.5723 1.7492 1.4279 1.4279 1.1704 1.1704 0.9484 0.9484 1.1234 1.0168 0.9129 0.8770 0.8770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 448.02741169 Ewald energy TEWEN = 116433.97307331 -Hartree energ DENC = -148594.37468564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1855.82277583 PAW double counting = 63706.00755708 -63349.46755299 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6945.06701171 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -670.91349421 eV energy without entropy = -670.91349421 energy(sigma->0) = -670.91349421 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.3007728E-03 (-0.1535196E-05) number of electron 559.9999986 magnetization augmentation part 34.9579646 magnetization Broyden mixing: rms(total) = 0.28169E-03 rms(broyden)= 0.28169E-03 rms(prec ) = 0.40024E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9317 7.2307 4.9947 2.7682 2.5960 1.8695 1.8695 1.2734 1.2734 0.9475 0.9475 1.2192 1.2192 0.9702 0.9702 0.9276 0.8807 0.8807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 448.02741169 Ewald energy TEWEN = 116433.97307331 -Hartree energ DENC = -148594.87223912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1855.82420597 PAW double counting = 63705.17877496 -63348.63719580 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6944.57276421 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -670.91379499 eV energy without entropy = -670.91379499 energy(sigma->0) = -670.91379499 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1170499E-03 (-0.2000481E-06) number of electron 559.9999986 magnetization augmentation part 34.9579516 magnetization Broyden mixing: rms(total) = 0.17223E-03 rms(broyden)= 0.17223E-03 rms(prec ) = 0.24415E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9802 7.8414 5.2340 3.0565 2.5502 2.3115 1.8567 1.3655 1.3655 0.9468 0.9468 1.1470 1.1470 1.1974 1.0874 0.9604 0.8974 0.8666 0.8666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 448.02741169 Ewald energy TEWEN = 116433.97307331 -Hartree energ DENC = -148594.96955285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1855.82477224 PAW double counting = 63705.29469991 -63348.75338319 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6944.47587136 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -670.91391204 eV energy without entropy = -670.91391204 energy(sigma->0) = -670.91391204 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.7915744E-04 (-0.1197162E-06) number of electron 559.9999986 magnetization augmentation part 34.9579431 magnetization Broyden mixing: rms(total) = 0.13507E-03 rms(broyden)= 0.13507E-03 rms(prec ) = 0.16495E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0165 8.2785 5.6097 3.5582 2.5172 2.3625 1.9044 1.2922 1.2922 1.3518 1.2695 1.2695 0.9489 0.9489 1.0319 1.0319 0.9708 0.9140 0.8805 0.8805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 448.02741169 Ewald energy TEWEN = 116433.97307331 -Hartree energ DENC = -148595.00719258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1855.82484316 PAW double counting = 63705.36848243 -63348.82761755 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6944.43792988 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -670.91399119 eV energy without entropy = -670.91399119 energy(sigma->0) = -670.91399119 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.3728469E-04 (-0.8724921E-08) number of electron 559.9999986 magnetization augmentation part 34.9579638 magnetization Broyden mixing: rms(total) = 0.64890E-04 rms(broyden)= 0.64889E-04 rms(prec ) = 0.84203E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0310 8.6068 5.7208 3.8414 2.4774 2.4774 1.8754 1.8754 1.3103 1.3103 0.9468 0.9468 1.1553 1.1553 1.1888 1.1888 0.8675 0.8675 0.9573 0.9573 0.8939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 448.02741169 Ewald energy TEWEN = 116433.97307331 -Hartree energ DENC = -148595.00592024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1855.82473702 PAW double counting = 63705.29078403 -63348.75004229 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6944.43901022 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -670.91402848 eV energy without entropy = -670.91402848 energy(sigma->0) = -670.91402848 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1682550E-04 ( 0.6862574E-07) number of electron 559.9999986 magnetization augmentation part 34.9579740 magnetization Broyden mixing: rms(total) = 0.40535E-04 rms(broyden)= 0.40534E-04 rms(prec ) = 0.52574E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0537 8.9169 5.9904 4.1426 2.7599 2.4310 2.0488 2.0488 1.2956 1.2956 1.2991 1.2991 0.9454 0.9454 1.1143 1.1143 1.0363 0.8749 0.8749 0.9161 0.9161 0.8615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 448.02741169 Ewald energy TEWEN = 116433.97307331 -Hartree energ DENC = -148595.00446085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1855.82463174 PAW double counting = 63705.34289294 -63348.80224273 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6944.44028962 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -670.91404530 eV energy without entropy = -670.91404530 energy(sigma->0) = -670.91404530 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.8934585E-05 ( 0.8672418E-07) number of electron 559.9999986 magnetization augmentation part 34.9579740 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 448.02741169 Ewald energy TEWEN = 116433.97307331 -Hartree energ DENC = -148594.99792849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1855.82445674 PAW double counting = 63705.39480583 -63348.85423408 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6944.44657745 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -670.91405424 eV energy without entropy = -670.91405424 energy(sigma->0) = -670.91405424 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1177 2 -39.8194 3 -39.5830 4 -39.5830 5 -39.9043 6 -40.5846 7 -40.5015 8 -40.5015 9 -44.2069 10 -44.2069 11 -42.3740 12 -42.3740 13 -42.3318 14 -42.3865 15 -42.3249 16 -42.3249 17 -99.0600 18 -99.0600 19 -98.7430 20 -98.7430 21 -97.1166 22 -97.1166 23 -97.1896 24 -97.1896 25 -98.1866 26 -98.3785 27 -98.1994 28 -98.1994 29 -98.1013 30 -97.5044 31 -98.1443 32 -98.1443 33 -78.2840 34 -78.2840 35 -78.5231 36 -78.5231 37 -78.4971 38 -78.4971 39 -78.6737 40 -78.6737 41 -78.2921 42 -78.2921 43 -78.4253 44 -78.4253 45 -78.9549 46 -78.9549 47 -78.2680 48 -78.2680 49 -79.3678 50 -80.2964 51 -80.2964 52 -78.9138 53 -78.9138 54 -79.0301 55 -79.0301 56 -80.0031 57 -80.0031 58 -76.9893 59 -76.9893 60 -76.9058 61 -76.9058 62 -76.8430 63 -76.8430 64 -77.0075 65 -77.0075 66 -77.1709 67 -77.1709 68 -76.9103 69 -76.9103 70 -76.1945 71 -76.1945 72 -76.2605 73 -76.2605 74 -78.5582 75 -78.6092 76 -77.9970 77 -80.2166 78 -80.2166 79 -78.1469 80 -78.1469 81 -78.5128 82 -78.5128 83 -80.3622 84 -80.3622 85 -79.5543 86 -77.9533 87 -43.4306 88 -43.1960 89 -43.3052 90 -43.3052 91 -43.5463 92 -43.5463 93 -42.7808 94 -42.7808 95 -42.4202 96 -42.4202 97 -42.4692 98 -42.4692 99 -42.9069 100 -42.9069 101 -43.6489 102 -43.6489 103 -42.6724 104 -42.6724 105 -42.3776 106 -42.5335 107 -42.3193 108 -40.8969 109 -42.5501 110 -42.2874 111 -43.2320 112 -43.2320 113 -43.4063 114 -43.4063 115 -41.7643 116 -41.7643 117 -41.4102 118 -41.4102 119 -42.1214 120 -42.1214 121 -41.3558 122 -41.3558 123 -43.6704 124 -43.6704 125 -43.8082 126 -43.8082 127 -42.8916 128 -41.7582 129 -43.4335 130 -42.0378 E-fermi : -2.6210 XC(G=0): -3.8829 alpha+bet : -3.0568 Fermi energy: -2.6210249391 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8177 2.00000 2 -33.2996 2.00000 3 -33.2240 2.00000 4 -33.2239 2.00000 5 -32.6211 2.00000 6 -32.5475 2.00000 7 -32.3258 2.00000 8 -32.3254 2.00000 9 -27.4883 2.00000 10 -27.4807 2.00000 11 -27.1113 2.00000 12 -27.1039 2.00000 13 -25.5450 2.00000 14 -25.5386 2.00000 15 -25.4654 2.00000 16 -25.4599 2.00000 17 -24.9980 2.00000 18 -24.9962 2.00000 19 -24.7904 2.00000 20 -24.7875 2.00000 21 -24.7585 2.00000 22 -24.7566 2.00000 23 -24.5212 2.00000 24 -24.5195 2.00000 25 -24.2276 2.00000 26 -24.0820 2.00000 27 -23.7356 2.00000 28 -23.7075 2.00000 29 -23.7009 2.00000 30 -23.6865 2.00000 31 -23.3805 2.00000 32 -23.3325 2.00000 33 -23.3222 2.00000 34 -23.2915 2.00000 35 -23.2860 2.00000 36 -23.2780 2.00000 37 -23.1741 2.00000 38 -23.1604 2.00000 39 -23.0747 2.00000 40 -23.0685 2.00000 41 -23.0268 2.00000 42 -22.9705 2.00000 43 -22.9179 2.00000 44 -22.9032 2.00000 45 -22.8560 2.00000 46 -22.7734 2.00000 47 -22.7684 2.00000 48 -22.7520 2.00000 49 -22.7446 2.00000 50 -22.4283 2.00000 51 -21.4696 2.00000 52 -21.4594 2.00000 53 -21.4030 2.00000 54 -21.3964 2.00000 55 -21.3494 2.00000 56 -21.3422 2.00000 57 -21.3199 2.00000 58 -21.2941 2.00000 59 -21.2840 2.00000 60 -21.2696 2.00000 61 -21.2488 2.00000 62 -21.2351 2.00000 63 -18.0137 2.00000 64 -17.9004 2.00000 65 -17.8325 2.00000 66 -17.7991 2.00000 67 -17.7853 2.00000 68 -17.6829 2.00000 69 -17.6697 2.00000 70 -17.3271 2.00000 71 -17.2583 2.00000 72 -17.1723 2.00000 73 -17.1657 2.00000 74 -16.8290 2.00000 75 -16.7845 2.00000 76 -16.7666 2.00000 77 -16.7408 2.00000 78 -16.7262 2.00000 79 -16.7173 2.00000 80 -16.6517 2.00000 81 -16.6501 2.00000 82 -16.5364 2.00000 83 -16.1485 2.00000 84 -16.1384 2.00000 85 -16.0851 2.00000 86 -16.0516 2.00000 87 -16.0476 2.00000 88 -16.0279 2.00000 89 -15.8879 2.00000 90 -15.8714 2.00000 91 -15.8493 2.00000 92 -15.8426 2.00000 93 -15.8287 2.00000 94 -15.8230 2.00000 95 -13.4561 2.00000 96 -13.2982 2.00000 97 -13.1970 2.00000 98 -13.1137 2.00000 99 -12.9935 2.00000 100 -12.8241 2.00000 101 -12.6501 2.00000 102 -12.5512 2.00000 103 -12.4146 2.00000 104 -12.3648 2.00000 105 -12.2425 2.00000 106 -12.2335 2.00000 107 -12.1608 2.00000 108 -12.0167 2.00000 109 -11.8555 2.00000 110 -11.8425 2.00000 111 -11.7277 2.00000 112 -11.6540 2.00000 113 -11.6535 2.00000 114 -11.5967 2.00000 115 -11.5408 2.00000 116 -11.3577 2.00000 117 -11.3132 2.00000 118 -11.1889 2.00000 119 -11.0809 2.00000 120 -11.0143 2.00000 121 -10.9568 2.00000 122 -10.9478 2.00000 123 -10.8820 2.00000 124 -10.8399 2.00000 125 -10.7403 2.00000 126 -10.7392 2.00000 127 -10.6978 2.00000 128 -10.6524 2.00000 129 -10.5931 2.00000 130 -10.5899 2.00000 131 -10.4906 2.00000 132 -10.4218 2.00000 133 -10.3887 2.00000 134 -10.2148 2.00000 135 -10.1795 2.00000 136 -10.0942 2.00000 137 -10.0795 2.00000 138 -10.0557 2.00000 139 -9.9649 2.00000 140 -9.9525 2.00000 141 -9.6981 2.00000 142 -9.6582 2.00000 143 -9.5190 2.00000 144 -9.4250 2.00000 145 -9.3683 2.00000 146 -9.3672 2.00000 147 -9.3528 2.00000 148 -9.2667 2.00000 149 -9.2252 2.00000 150 -8.9615 2.00000 151 -8.9598 2.00000 152 -8.9017 2.00000 153 -8.8887 2.00000 154 -8.6773 2.00000 155 -8.4096 2.00000 156 -8.3738 2.00000 157 -8.3640 2.00000 158 -8.3141 2.00000 159 -8.2127 2.00000 160 -8.1542 2.00000 161 -8.0389 2.00000 162 -8.0029 2.00000 163 -7.9506 2.00000 164 -7.8898 2.00000 165 -7.8851 2.00000 166 -7.8239 2.00000 167 -7.8015 2.00000 168 -7.7664 2.00000 169 -7.7238 2.00000 170 -7.6481 2.00000 171 -7.6418 2.00000 172 -7.5720 2.00000 173 -7.4965 2.00000 174 -7.4541 2.00000 175 -7.4481 2.00000 176 -7.3308 2.00000 177 -7.3213 2.00000 178 -7.2764 2.00000 179 -7.2759 2.00000 180 -7.2439 2.00000 181 -7.2117 2.00000 182 -7.2041 2.00000 183 -7.1682 2.00000 184 -7.1018 2.00000 185 -7.0768 2.00000 186 -7.0607 2.00000 187 -6.9878 2.00000 188 -6.9693 2.00000 189 -6.9270 2.00000 190 -6.9092 2.00000 191 -6.8972 2.00000 192 -6.8366 2.00000 193 -6.7607 2.00000 194 -6.7131 2.00000 195 -6.6872 2.00000 196 -6.6529 2.00000 197 -6.6199 2.00000 198 -6.5493 2.00000 199 -6.4465 2.00000 200 -6.4232 2.00000 201 -6.4127 2.00000 202 -6.3482 2.00000 203 -6.2308 2.00000 204 -6.2307 2.00000 205 -6.2119 2.00000 206 -6.1300 2.00000 207 -6.1252 2.00000 208 -6.0929 2.00000 209 -6.0811 2.00000 210 -6.0716 2.00000 211 -6.0480 2.00000 212 -6.0371 2.00000 213 -6.0243 2.00000 214 -6.0064 2.00000 215 -6.0056 2.00000 216 -5.9889 2.00000 217 -5.9658 2.00000 218 -5.9360 2.00000 219 -5.9279 2.00000 220 -5.8918 2.00000 221 -5.8859 2.00000 222 -5.8742 2.00000 223 -5.8246 2.00000 224 -5.8238 2.00000 225 -5.7939 2.00000 226 -5.7758 2.00000 227 -5.7751 2.00000 228 -5.7148 2.00000 229 -5.7103 2.00000 230 -5.6813 2.00000 231 -5.6545 2.00000 232 -5.6405 2.00000 233 -5.6301 2.00000 234 -5.5240 2.00000 235 -5.5018 2.00000 236 -5.4648 2.00000 237 -5.3852 2.00000 238 -5.3059 2.00000 239 -5.2804 2.00000 240 -5.2516 2.00000 241 -5.1979 2.00000 242 -5.1672 2.00000 243 -5.1358 2.00000 244 -5.1355 2.00000 245 -5.1266 2.00000 246 -5.0922 2.00000 247 -5.0876 2.00000 248 -5.0755 2.00000 249 -5.0539 2.00000 250 -5.0355 2.00000 251 -5.0157 2.00000 252 -5.0065 2.00000 253 -4.9913 2.00000 254 -4.9841 2.00000 255 -4.9531 2.00000 256 -4.9092 2.00000 257 -4.8771 2.00000 258 -4.8309 2.00000 259 -4.8030 2.00000 260 -4.7994 2.00000 261 -4.7873 2.00000 262 -4.7417 2.00000 263 -4.7333 2.00000 264 -4.7059 2.00000 265 -4.6845 2.00000 266 -4.5798 2.00000 267 -4.4803 2.00000 268 -4.3693 2.00000 269 -3.8824 2.00000 270 -3.7087 2.00000 271 -3.6224 2.00000 272 -3.4784 2.00000 273 -3.1203 2.00000 274 -3.0703 2.00000 275 -3.0677 2.00000 276 -3.0371 2.00000 277 -3.0340 2.00000 278 -2.9552 2.00000 279 -2.9221 2.00000 280 -2.9063 2.00000 281 -0.5685 0.00000 282 0.2157 0.00000 283 0.2531 0.00000 284 0.7040 0.00000 285 1.1266 0.00000 286 1.1664 0.00000 287 1.1966 0.00000 288 1.3559 0.00000 289 1.4580 0.00000 290 1.5594 0.00000 291 1.7194 0.00000 292 1.7558 0.00000 293 1.8081 0.00000 294 1.8543 0.00000 295 1.9755 0.00000 296 2.0309 0.00000 297 2.0831 0.00000 298 2.1752 0.00000 299 2.2397 0.00000 300 2.2442 0.00000 301 2.3351 0.00000 302 2.3837 0.00000 303 2.4373 0.00000 304 2.4682 0.00000 305 2.5692 0.00000 306 2.6394 0.00000 307 2.7011 0.00000 308 2.7761 0.00000 309 2.7925 0.00000 310 2.8115 0.00000 311 2.8511 0.00000 312 2.8596 0.00000 313 2.9035 0.00000 314 2.9611 0.00000 315 3.0449 0.00000 316 3.0492 0.00000 317 3.1369 0.00000 318 3.1575 0.00000 319 3.1672 0.00000 320 3.1899 0.00000 321 3.2820 0.00000 322 3.2835 0.00000 323 3.3350 0.00000 324 3.3723 0.00000 325 3.4166 0.00000 326 3.4240 0.00000 327 3.4930 0.00000 328 3.4971 0.00000 329 3.5545 0.00000 330 3.5582 0.00000 331 3.6085 0.00000 332 3.6617 0.00000 333 3.6642 0.00000 334 3.7116 0.00000 335 3.7281 0.00000 336 3.7350 0.00000 337 3.7809 0.00000 338 3.8172 0.00000 339 3.8771 0.00000 340 3.8917 0.00000 341 3.9158 0.00000 342 3.9286 0.00000 343 3.9938 0.00000 344 4.0122 0.00000 345 4.0300 0.00000 346 4.0518 0.00000 347 4.0528 0.00000 348 4.0866 0.00000 349 4.1142 0.00000 350 4.1193 0.00000 351 4.1863 0.00000 352 4.2522 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8177 2.00000 2 -33.2996 2.00000 3 -33.2240 2.00000 4 -33.2239 2.00000 5 -32.6211 2.00000 6 -32.5475 2.00000 7 -32.3258 2.00000 8 -32.3254 2.00000 9 -27.4882 2.00000 10 -27.4806 2.00000 11 -27.1114 2.00000 12 -27.1041 2.00000 13 -25.5440 2.00000 14 -25.5376 2.00000 15 -25.4665 2.00000 16 -25.4609 2.00000 17 -24.9981 2.00000 18 -24.9963 2.00000 19 -24.7904 2.00000 20 -24.7875 2.00000 21 -24.7586 2.00000 22 -24.7567 2.00000 23 -24.5208 2.00000 24 -24.5191 2.00000 25 -24.2276 2.00000 26 -24.0821 2.00000 27 -23.7345 2.00000 28 -23.7064 2.00000 29 -23.7035 2.00000 30 -23.6888 2.00000 31 -23.3796 2.00000 32 -23.3310 2.00000 33 -23.3194 2.00000 34 -23.2924 2.00000 35 -23.2833 2.00000 36 -23.2803 2.00000 37 -23.1744 2.00000 38 -23.1607 2.00000 39 -23.0722 2.00000 40 -23.0670 2.00000 41 -23.0266 2.00000 42 -22.9717 2.00000 43 -22.9207 2.00000 44 -22.9051 2.00000 45 -22.8559 2.00000 46 -22.7729 2.00000 47 -22.7677 2.00000 48 -22.7531 2.00000 49 -22.7455 2.00000 50 -22.4283 2.00000 51 -21.4659 2.00000 52 -21.4559 2.00000 53 -21.3882 2.00000 54 -21.3850 2.00000 55 -21.3603 2.00000 56 -21.3498 2.00000 57 -21.3264 2.00000 58 -21.3003 2.00000 59 -21.2854 2.00000 60 -21.2707 2.00000 61 -21.2486 2.00000 62 -21.2352 2.00000 63 -18.0171 2.00000 64 -17.9005 2.00000 65 -17.8327 2.00000 66 -17.7927 2.00000 67 -17.7856 2.00000 68 -17.6907 2.00000 69 -17.6783 2.00000 70 -17.3266 2.00000 71 -17.2580 2.00000 72 -17.1643 2.00000 73 -17.1414 2.00000 74 -16.8289 2.00000 75 -16.7841 2.00000 76 -16.7666 2.00000 77 -16.7402 2.00000 78 -16.7264 2.00000 79 -16.7189 2.00000 80 -16.6505 2.00000 81 -16.6494 2.00000 82 -16.5569 2.00000 83 -16.1475 2.00000 84 -16.1392 2.00000 85 -16.0853 2.00000 86 -16.0531 2.00000 87 -16.0484 2.00000 88 -16.0278 2.00000 89 -15.8871 2.00000 90 -15.8719 2.00000 91 -15.8493 2.00000 92 -15.8407 2.00000 93 -15.8293 2.00000 94 -15.8231 2.00000 95 -13.4065 2.00000 96 -13.2489 2.00000 97 -13.1843 2.00000 98 -13.1184 2.00000 99 -13.0539 2.00000 100 -12.9091 2.00000 101 -12.6465 2.00000 102 -12.5509 2.00000 103 -12.4115 2.00000 104 -12.3627 2.00000 105 -12.2424 2.00000 106 -12.2323 2.00000 107 -12.1616 2.00000 108 -12.0146 2.00000 109 -11.8743 2.00000 110 -11.8714 2.00000 111 -11.7448 2.00000 112 -11.6461 2.00000 113 -11.6232 2.00000 114 -11.5295 2.00000 115 -11.5244 2.00000 116 -11.3547 2.00000 117 -11.3226 2.00000 118 -11.2109 2.00000 119 -11.0880 2.00000 120 -11.0495 2.00000 121 -10.9241 2.00000 122 -10.8950 2.00000 123 -10.8846 2.00000 124 -10.8333 2.00000 125 -10.8007 2.00000 126 -10.7938 2.00000 127 -10.7382 2.00000 128 -10.6513 2.00000 129 -10.5846 2.00000 130 -10.5644 2.00000 131 -10.4338 2.00000 132 -10.4225 2.00000 133 -10.3722 2.00000 134 -10.1842 2.00000 135 -10.1697 2.00000 136 -10.0897 2.00000 137 -10.0868 2.00000 138 -10.0593 2.00000 139 -9.9790 2.00000 140 -9.9483 2.00000 141 -9.7170 2.00000 142 -9.6797 2.00000 143 -9.5315 2.00000 144 -9.4288 2.00000 145 -9.4029 2.00000 146 -9.3582 2.00000 147 -9.3014 2.00000 148 -9.2673 2.00000 149 -9.1103 2.00000 150 -9.0425 2.00000 151 -8.9661 2.00000 152 -8.9291 2.00000 153 -8.8871 2.00000 154 -8.6527 2.00000 155 -8.4606 2.00000 156 -8.4090 2.00000 157 -8.3701 2.00000 158 -8.2922 2.00000 159 -8.2049 2.00000 160 -8.1481 2.00000 161 -7.9882 2.00000 162 -7.9835 2.00000 163 -7.9479 2.00000 164 -7.9393 2.00000 165 -7.9035 2.00000 166 -7.8273 2.00000 167 -7.7671 2.00000 168 -7.7594 2.00000 169 -7.7191 2.00000 170 -7.6359 2.00000 171 -7.6258 2.00000 172 -7.5597 2.00000 173 -7.4987 2.00000 174 -7.4764 2.00000 175 -7.4707 2.00000 176 -7.4052 2.00000 177 -7.3873 2.00000 178 -7.2744 2.00000 179 -7.2199 2.00000 180 -7.2046 2.00000 181 -7.1755 2.00000 182 -7.1607 2.00000 183 -7.1103 2.00000 184 -7.0779 2.00000 185 -7.0612 2.00000 186 -7.0360 2.00000 187 -7.0182 2.00000 188 -6.9450 2.00000 189 -6.9409 2.00000 190 -6.8933 2.00000 191 -6.8906 2.00000 192 -6.8173 2.00000 193 -6.8129 2.00000 194 -6.7245 2.00000 195 -6.7216 2.00000 196 -6.7015 2.00000 197 -6.6585 2.00000 198 -6.5465 2.00000 199 -6.4632 2.00000 200 -6.3927 2.00000 201 -6.3422 2.00000 202 -6.3160 2.00000 203 -6.2659 2.00000 204 -6.2305 2.00000 205 -6.1980 2.00000 206 -6.1514 2.00000 207 -6.1165 2.00000 208 -6.0999 2.00000 209 -6.0624 2.00000 210 -6.0408 2.00000 211 -6.0393 2.00000 212 -6.0381 2.00000 213 -6.0228 2.00000 214 -6.0150 2.00000 215 -5.9956 2.00000 216 -5.9841 2.00000 217 -5.9746 2.00000 218 -5.9668 2.00000 219 -5.9427 2.00000 220 -5.9154 2.00000 221 -5.8667 2.00000 222 -5.8560 2.00000 223 -5.8533 2.00000 224 -5.8242 2.00000 225 -5.7944 2.00000 226 -5.7754 2.00000 227 -5.7701 2.00000 228 -5.7624 2.00000 229 -5.7272 2.00000 230 -5.6837 2.00000 231 -5.6748 2.00000 232 -5.6428 2.00000 233 -5.6017 2.00000 234 -5.4784 2.00000 235 -5.4671 2.00000 236 -5.4605 2.00000 237 -5.3752 2.00000 238 -5.3292 2.00000 239 -5.2717 2.00000 240 -5.2622 2.00000 241 -5.1749 2.00000 242 -5.1634 2.00000 243 -5.1627 2.00000 244 -5.1473 2.00000 245 -5.1358 2.00000 246 -5.1124 2.00000 247 -5.1109 2.00000 248 -5.0990 2.00000 249 -5.0741 2.00000 250 -5.0479 2.00000 251 -5.0381 2.00000 252 -5.0044 2.00000 253 -5.0001 2.00000 254 -4.9574 2.00000 255 -4.9055 2.00000 256 -4.8980 2.00000 257 -4.8845 2.00000 258 -4.8750 2.00000 259 -4.8210 2.00000 260 -4.8051 2.00000 261 -4.7915 2.00000 262 -4.7453 2.00000 263 -4.7401 2.00000 264 -4.7060 2.00000 265 -4.6918 2.00000 266 -4.5799 2.00000 267 -4.4798 2.00000 268 -4.3716 2.00000 269 -3.8228 2.00000 270 -3.6752 2.00000 271 -3.6559 2.00000 272 -3.5312 2.00000 273 -3.1238 2.00000 274 -3.0799 2.00000 275 -3.0629 2.00000 276 -3.0452 2.00000 277 -3.0037 2.00000 278 -2.9415 2.00000 279 -2.9395 2.00000 280 -2.9201 2.00000 281 -0.0781 0.00000 282 -0.0429 0.00000 283 0.5435 0.00000 284 0.7100 0.00000 285 0.7428 0.00000 286 0.9025 0.00000 287 0.9388 0.00000 288 1.2269 0.00000 289 1.6084 0.00000 290 1.7108 0.00000 291 1.7153 0.00000 292 1.7805 0.00000 293 1.8643 0.00000 294 1.8778 0.00000 295 1.9625 0.00000 296 2.0817 0.00000 297 2.1107 0.00000 298 2.1399 0.00000 299 2.2194 0.00000 300 2.3435 0.00000 301 2.3820 0.00000 302 2.4229 0.00000 303 2.5186 0.00000 304 2.5363 0.00000 305 2.5925 0.00000 306 2.6368 0.00000 307 2.6806 0.00000 308 2.6847 0.00000 309 2.7617 0.00000 310 2.7854 0.00000 311 2.8292 0.00000 312 2.8907 0.00000 313 2.9154 0.00000 314 2.9907 0.00000 315 3.0271 0.00000 316 3.0993 0.00000 317 3.1633 0.00000 318 3.1679 0.00000 319 3.2143 0.00000 320 3.2216 0.00000 321 3.2379 0.00000 322 3.2696 0.00000 323 3.2717 0.00000 324 3.3424 0.00000 325 3.3693 0.00000 326 3.4074 0.00000 327 3.4399 0.00000 328 3.4706 0.00000 329 3.5397 0.00000 330 3.5729 0.00000 331 3.6065 0.00000 332 3.6442 0.00000 333 3.6676 0.00000 334 3.7250 0.00000 335 3.7376 0.00000 336 3.7433 0.00000 337 3.7734 0.00000 338 3.7950 0.00000 339 3.8011 0.00000 340 3.8014 0.00000 341 3.8692 0.00000 342 3.8810 0.00000 343 3.9090 0.00000 344 3.9232 0.00000 345 3.9578 0.00000 346 4.0348 0.00000 347 4.0403 0.00000 348 4.0535 0.00000 349 4.1070 0.00000 350 4.1176 0.00000 351 4.1787 0.00000 352 4.1898 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.522 -1.099 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.099 -1.333 0.000 0.003 -0.002 0.000 0.003 -0.002 0.000 0.000 -18.267 0.000 0.000 -17.968 0.000 0.000 0.001 0.003 0.000 -18.272 0.007 0.000 -17.972 0.007 -0.001 -0.002 0.000 0.007 -18.264 0.000 0.007 -17.965 0.000 0.000 -17.968 0.000 0.000 -17.666 0.000 0.000 0.001 0.003 0.000 -17.972 0.007 0.000 -17.670 0.006 -0.001 -0.002 0.000 0.007 -17.965 0.000 0.006 -17.663 0.000 0.000 -0.002 -0.000 0.000 -0.001 -0.000 0.000 0.000 0.000 0.002 0.000 -0.000 0.002 0.000 -0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.005 0.001 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.046 -0.023 0.000 -0.047 0.023 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.196 0.000 -0.222 0.099 0.000 0.189 -0.083 0.000 0.000 -0.008 0.007 0.001 0.000 0.000 3.108 0.000 0.000 -1.101 0.000 0.000 0.058 -0.034 0.000 0.000 0.000 0.046 -0.222 0.000 2.635 0.357 0.000 -0.684 -0.286 0.000 0.000 -0.043 0.007 0.005 -0.023 0.099 0.000 0.357 3.164 0.000 -0.286 -1.132 0.000 0.000 -0.015 -0.025 -0.026 0.000 0.000 -1.101 0.000 0.000 1.105 0.000 0.000 -0.050 0.027 0.000 0.000 0.000 -0.047 0.189 0.000 -0.684 -0.286 0.000 0.741 0.218 0.000 0.000 0.034 -0.005 -0.005 0.023 -0.083 0.000 -0.286 -1.132 0.000 0.218 1.110 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.058 0.000 0.000 -0.050 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.034 0.000 0.000 0.027 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.043 -0.015 0.000 0.034 0.012 0.000 0.000 0.005 -0.001 -0.000 -0.004 0.007 0.000 0.007 -0.025 0.000 -0.005 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.005 -0.026 0.000 -0.005 0.025 0.000 0.000 -0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- DFT-D2 method for vdW energy calculation ------------------------------------------------------------------- Parameters of vdW forcefield: C6(Jnm^6/mol) R0(A) ----------------------------- K 10.800 1.485 Mg 5.710 1.364 S 5.570 1.683 Cl 5.070 1.639 O 0.700 1.342 H 0.140 1.001 vdW correction parametrized for the method IVDW = 1 VDW_RADIUS = 50.000 A VDW_S6 = 0.750 VDW_SR = 1.000 VDW_D = 20.000 LVDW_EWALD = F Number of pair interactions contributing to vdW energy: 1130433 Edisp (eV): -9.53403 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127609.54113126882.00969************ -0.00000 -0.00000 701.87149 Hartree136608.57645136572.76619************ 0.00000 -0.00000 438.97869 E(xc) -2505.51560 -2509.35432 -2506.60079 -0.00000 0.00000 2.12966 Local ************************255048.37762 -0.00000 0.00000 -1093.27092 n-local -682.99395 -691.78606 -680.71989 -0.00000 -0.00000 -2.87674 augment 154.22310 169.86385 156.28135 -0.00000 0.00000 -2.49946 Kinetic 10152.58667 10372.15665 10183.57200 0.00000 -0.00000 -44.46429 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.70843 -11.23168 -8.37165 0.00000 -0.00000 0.43451 ------------------------------------------------------------------------------------- Total -5.68585 -5.81717 -3.51705 0.00000 0.00000 0.30296 in kB -2.36366 -2.41825 -1.46207 0.00000 0.00000 0.12594 external pressure = -2.08 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.614E+02 0.425E-12 0.133E+04 0.608E+02 -.860E-14 -.133E+04 0.644E+00 0.000E+00 -.134E+01 -.881E-04 -.160E-13 0.243E-03 -.472E+02 0.382E-11 0.868E+03 0.468E+02 -.178E-13 -.865E+03 0.407E+00 0.000E+00 -.316E+01 0.251E-04 -.131E-12 -.143E-03 0.890E+02 -.631E+02 0.676E+03 -.891E+02 0.628E+02 -.674E+03 0.108E+00 0.337E+00 -.250E+01 -.209E-04 -.791E-04 -.233E-03 0.890E+02 0.631E+02 0.676E+03 -.891E+02 -.628E+02 -.674E+03 0.108E+00 -.337E+00 -.250E+01 -.209E-04 0.791E-04 -.233E-03 -.881E+02 -.283E-12 0.776E+03 0.876E+02 0.240E-13 -.775E+03 0.404E+00 0.000E+00 -.645E+00 -.131E-04 0.913E-13 -.266E-03 -.596E+02 0.278E-11 0.135E+04 0.583E+02 -.976E-14 -.134E+04 0.128E+01 0.000E+00 -.252E+01 0.917E-05 0.717E-13 0.157E-03 -.549E+01 -.483E+02 0.135E+04 0.661E+01 0.488E+02 -.135E+04 -.104E+01 -.405E+00 -.304E+01 0.745E-04 0.451E-04 0.205E-03 -.549E+01 0.483E+02 0.135E+04 0.661E+01 -.488E+02 -.135E+04 -.104E+01 0.405E+00 -.304E+01 0.745E-04 -.451E-04 0.205E-03 -.582E+01 0.218E+02 0.231E+03 0.548E+01 -.211E+02 -.230E+03 0.352E+00 -.652E+00 -.109E+01 -.836E-05 0.118E-05 -.182E-04 -.582E+01 -.218E+02 0.231E+03 0.548E+01 0.211E+02 -.230E+03 0.352E+00 0.652E+00 -.109E+01 -.836E-05 -.118E-05 -.182E-04 -.134E+02 0.688E+01 -.130E+03 0.134E+02 -.627E+01 0.132E+03 0.718E-01 -.612E+00 -.195E+01 0.517E-05 -.120E-04 -.524E-04 -.134E+02 -.688E+01 -.130E+03 0.134E+02 0.627E+01 0.132E+03 0.718E-01 0.612E+00 -.195E+01 0.517E-05 0.120E-04 -.524E-04 0.104E+02 -.589E-13 -.154E+03 -.108E+02 -.171E-13 0.155E+03 0.321E+00 0.000E+00 -.140E+01 -.900E-06 0.363E-13 -.393E-04 0.471E+01 0.663E-12 -.138E+03 -.449E+01 -.505E-14 0.139E+03 -.229E+00 0.000E+00 -.130E+01 0.180E-04 -.389E-14 -.622E-04 -.718E+00 0.181E+02 -.153E+03 0.409E+00 -.180E+02 0.155E+03 0.293E+00 -.567E-01 -.186E+01 -.234E-05 -.208E-04 -.562E-04 -.718E+00 -.181E+02 -.153E+03 0.409E+00 0.180E+02 0.155E+03 0.293E+00 0.567E-01 -.186E+01 -.234E-05 0.208E-04 -.562E-04 0.583E+01 0.277E+02 0.789E+02 -.615E+01 -.297E+02 -.749E+02 0.284E+00 0.198E+01 -.411E+01 -.100E-04 -.315E-04 -.191E-03 0.583E+01 -.277E+02 0.789E+02 -.615E+01 0.297E+02 -.749E+02 0.284E+00 -.198E+01 -.411E+01 -.100E-04 0.315E-04 -.191E-03 -.118E+01 0.138E+02 0.105E+03 0.256E+01 -.143E+02 -.104E+03 -.137E+01 0.490E+00 -.563E+00 0.120E-04 -.424E-04 -.200E-03 -.118E+01 -.138E+02 0.105E+03 0.256E+01 0.143E+02 -.104E+03 -.137E+01 -.490E+00 -.563E+00 0.120E-04 0.424E-04 -.200E-03 0.224E+02 0.421E+02 -.859E+03 -.206E+02 -.427E+02 0.866E+03 -.184E+01 0.543E+00 -.686E+01 0.601E-05 -.107E-04 -.178E-03 0.224E+02 -.421E+02 -.859E+03 -.206E+02 0.427E+02 0.866E+03 -.184E+01 -.543E+00 -.686E+01 0.601E-05 0.107E-04 -.178E-03 -.731E+01 0.156E+02 -.848E+03 0.806E+01 -.142E+02 0.856E+03 -.797E+00 -.133E+01 -.767E+01 0.125E-04 -.296E-04 -.247E-03 -.731E+01 -.156E+02 -.848E+03 0.806E+01 0.142E+02 0.856E+03 -.797E+00 0.133E+01 -.767E+01 0.125E-04 0.296E-04 -.247E-03 0.129E+02 -.481E-12 0.864E+03 -.128E+02 0.886E-14 -.864E+03 -.170E+00 0.000E+00 0.125E+00 0.260E-04 0.385E-13 0.544E-04 -.676E+02 0.119E-11 0.291E+03 0.678E+02 0.117E-13 -.290E+03 -.193E+00 0.000E+00 -.770E+00 -.970E-04 -.302E-13 -.209E-03 -.488E+02 -.542E+02 0.622E+03 0.492E+02 0.545E+02 -.622E+03 -.336E+00 -.252E+00 -.696E+00 0.245E-04 -.181E-04 -.118E-03 -.488E+02 0.542E+02 0.622E+03 0.492E+02 -.545E+02 -.622E+03 -.336E+00 0.252E+00 -.696E+00 0.245E-04 0.181E-04 -.118E-03 0.144E+02 -.119E-11 0.100E+04 -.138E+02 -.710E-14 -.100E+04 -.587E+00 0.000E+00 0.540E+00 -.989E-05 0.101E-12 -.220E-05 0.269E+02 0.110E-11 0.110E+04 -.274E+02 -.400E-14 -.110E+04 0.563E+00 0.000E+00 0.629E+00 -.170E-04 -.170E-13 0.153E-03 0.478E+02 -.355E+02 0.110E+04 -.483E+02 0.358E+02 -.110E+04 0.540E+00 -.396E+00 0.101E+01 0.271E-04 0.153E-04 0.229E-03 0.478E+02 0.355E+02 0.110E+04 -.483E+02 -.358E+02 -.110E+04 0.540E+00 0.396E+00 0.101E+01 0.271E-04 -.153E-04 0.229E-03 -.137E+03 -.148E+03 -.145E+03 0.162E+03 0.178E+03 0.163E+03 -.252E+02 -.296E+02 -.179E+02 -.178E-04 -.723E-04 -.200E-03 -.137E+03 0.148E+03 -.145E+03 0.162E+03 -.178E+03 0.163E+03 -.252E+02 0.296E+02 -.179E+02 -.178E-04 0.723E-04 -.200E-03 -.128E+03 0.247E+03 -.255E+02 0.154E+03 -.283E+03 0.312E+02 -.269E+02 0.360E+02 -.574E+01 -.118E-04 0.658E-05 -.169E-03 -.128E+03 -.247E+03 -.255E+02 0.154E+03 0.283E+03 0.312E+02 -.269E+02 -.360E+02 -.574E+01 -.118E-04 -.658E-05 -.169E-03 0.238E+03 0.607E+02 -.130E+03 -.280E+03 -.671E+02 0.146E+03 0.427E+02 0.636E+01 -.160E+02 0.108E-04 -.303E-04 -.177E-03 0.238E+03 -.607E+02 -.130E+03 -.280E+03 0.671E+02 0.146E+03 0.427E+02 -.636E+01 -.160E+02 0.108E-04 0.303E-04 -.177E-03 -.926E+02 -.198E+03 -.864E+02 0.107E+03 0.236E+03 0.980E+02 -.144E+02 -.380E+02 -.117E+02 -.426E-04 -.679E-04 -.165E-03 -.926E+02 0.198E+03 -.864E+02 0.107E+03 -.236E+03 0.980E+02 -.144E+02 0.380E+02 -.117E+02 -.426E-04 0.679E-04 -.165E-03 -.675E+02 0.216E+03 -.718E+02 0.763E+02 -.256E+03 0.839E+02 -.882E+01 0.396E+02 -.121E+02 0.471E-04 -.854E-05 -.205E-03 -.675E+02 -.216E+03 -.718E+02 0.763E+02 0.256E+03 0.839E+02 -.882E+01 -.396E+02 -.121E+02 0.471E-04 0.854E-05 -.205E-03 0.204E+03 -.294E+02 0.865E+01 -.242E+03 0.403E+02 -.165E+01 0.377E+02 -.109E+02 -.702E+01 0.646E-04 -.285E-04 -.196E-03 0.204E+03 0.294E+02 0.865E+01 -.242E+03 -.403E+02 -.165E+01 0.377E+02 0.109E+02 -.702E+01 0.646E-04 0.285E-04 -.196E-03 0.155E+02 -.203E+02 0.613E+03 -.208E+02 0.310E+02 -.645E+03 0.527E+01 -.108E+02 0.328E+02 -.271E-04 -.197E-04 -.168E-03 0.155E+02 0.203E+02 0.613E+03 -.208E+02 -.310E+02 -.645E+03 0.527E+01 0.108E+02 0.328E+02 -.271E-04 0.197E-04 -.168E-03 -.657E+02 0.197E+02 0.651E+03 0.735E+02 -.188E+02 -.692E+03 -.778E+01 -.935E+00 0.413E+02 0.238E-04 -.506E-04 -.144E-03 -.657E+02 -.197E+02 0.651E+03 0.735E+02 0.188E+02 -.692E+03 -.778E+01 0.935E+00 0.413E+02 0.238E-04 0.506E-04 -.144E-03 0.130E+03 -.927E-13 -.162E+03 -.941E+02 0.711E-14 0.178E+03 -.361E+02 0.000E+00 -.165E+02 0.607E-04 -.171E-13 -.148E-03 -.368E+02 0.471E+02 0.625E+03 0.584E+02 -.288E+02 -.630E+03 -.216E+02 -.183E+02 0.487E+01 -.541E-04 -.185E-04 -.625E-04 -.368E+02 -.471E+02 0.625E+03 0.584E+02 0.288E+02 -.630E+03 -.216E+02 0.183E+02 0.487E+01 -.541E-04 0.185E-04 -.625E-04 -.187E+03 -.113E+03 -.220E+03 0.209E+03 0.110E+03 0.257E+03 -.220E+02 0.295E+01 -.368E+02 -.248E-04 -.951E-04 -.171E-03 -.187E+03 0.113E+03 -.220E+03 0.209E+03 -.110E+03 0.257E+03 -.220E+02 -.295E+01 -.368E+02 -.248E-04 0.951E-04 -.171E-03 -.227E+02 0.156E+03 -.296E+03 -.510E+01 -.147E+03 0.321E+03 0.278E+02 -.949E+01 -.252E+02 -.553E-04 -.425E-04 -.129E-03 -.227E+02 -.156E+03 -.296E+03 -.510E+01 0.147E+03 0.321E+03 0.278E+02 0.949E+01 -.252E+02 -.553E-04 0.425E-04 -.129E-03 0.471E+02 0.682E+02 0.542E+03 -.567E+02 -.433E+02 -.558E+03 0.968E+01 -.250E+02 0.161E+02 0.450E-04 -.295E-04 -.109E-03 0.471E+02 -.682E+02 0.542E+03 -.567E+02 0.433E+02 -.558E+03 0.968E+01 0.250E+02 0.161E+02 0.450E-04 0.295E-04 -.109E-03 0.734E+02 -.250E+03 -.656E+03 -.841E+02 0.285E+03 0.645E+03 0.107E+02 -.349E+02 0.111E+02 0.298E-04 -.564E-04 -.150E-03 0.734E+02 0.250E+03 -.656E+03 -.841E+02 -.285E+03 0.645E+03 0.107E+02 0.349E+02 0.111E+02 0.298E-04 0.564E-04 -.150E-03 0.133E+03 0.289E+03 -.746E+03 -.149E+03 -.322E+03 0.740E+03 0.159E+02 0.335E+02 0.641E+01 0.160E-04 -.201E-04 -.149E-03 0.133E+03 -.289E+03 -.746E+03 -.149E+03 0.322E+03 0.740E+03 0.159E+02 -.335E+02 0.641E+01 0.160E-04 0.201E-04 -.149E-03 -.260E+03 0.196E+02 -.650E+03 0.296E+03 -.142E+02 0.636E+03 -.362E+02 -.541E+01 0.138E+02 -.318E-04 0.400E-05 -.115E-03 -.260E+03 -.196E+02 -.650E+03 0.296E+03 0.142E+02 0.636E+03 -.362E+02 0.541E+01 0.138E+02 -.318E-04 -.400E-05 -.115E-03 0.183E+03 -.198E+03 -.727E+03 -.204E+03 0.225E+03 0.719E+03 0.210E+02 -.280E+02 0.801E+01 0.282E-04 -.349E-04 -.127E-03 0.183E+03 0.198E+03 -.727E+03 -.204E+03 -.225E+03 0.719E+03 0.210E+02 0.280E+02 0.801E+01 0.282E-04 0.349E-04 -.127E-03 0.135E+03 0.221E+03 -.661E+03 -.152E+03 -.247E+03 0.650E+03 0.171E+02 0.263E+02 0.111E+02 0.463E-04 0.293E-04 -.154E-03 0.135E+03 -.221E+03 -.661E+03 -.152E+03 0.247E+03 0.650E+03 0.171E+02 -.263E+02 0.111E+02 0.463E-04 -.293E-04 -.154E-03 -.281E+03 0.514E+02 -.746E+03 0.321E+03 -.584E+02 0.741E+03 -.398E+02 0.707E+01 0.545E+01 -.241E-04 -.452E-04 -.195E-03 -.281E+03 -.514E+02 -.746E+03 0.321E+03 0.584E+02 0.741E+03 -.398E+02 -.707E+01 0.545E+01 -.241E-04 0.452E-04 -.195E-03 -.167E+01 0.485E+02 -.125E+04 0.645E+01 -.478E+02 0.131E+04 -.479E+01 -.764E+00 -.531E+02 0.277E-04 0.232E-04 -.216E-03 -.167E+01 -.485E+02 -.125E+04 0.645E+01 0.478E+02 0.131E+04 -.479E+01 0.764E+00 -.531E+02 0.277E-04 -.232E-04 -.216E-03 0.314E+02 0.235E+02 -.125E+04 -.384E+02 -.249E+02 0.130E+04 0.697E+01 0.148E+01 -.536E+02 -.502E-05 -.884E-05 -.261E-03 0.314E+02 -.235E+02 -.125E+04 -.384E+02 0.249E+02 0.130E+04 0.697E+01 -.148E+01 -.536E+02 -.502E-05 0.884E-05 -.261E-03 -.132E+03 0.329E-11 -.606E+03 0.100E+03 0.237E-13 0.588E+03 0.313E+02 0.000E+00 0.186E+02 0.213E-04 0.448E-13 -.143E-03 0.141E+03 -.127E-11 -.260E+03 -.105E+03 -.273E-13 0.269E+03 -.354E+02 0.000E+00 -.856E+01 0.330E-04 0.914E-13 -.146E-03 -.144E+03 -.694E-12 -.570E+03 0.113E+03 -.181E-13 0.560E+03 0.309E+02 0.000E+00 0.104E+02 -.263E-04 0.129E-12 -.515E-04 -.299E+01 -.672E+02 0.901E+03 -.529E+01 0.996E+02 -.907E+03 0.831E+01 -.324E+02 0.548E+01 -.346E-04 -.134E-04 0.874E-04 -.299E+01 0.672E+02 0.901E+03 -.529E+01 -.996E+02 -.907E+03 0.831E+01 0.324E+02 0.548E+01 -.346E-04 0.134E-04 0.874E-04 0.125E+03 -.127E+03 -.577E+03 -.125E+03 0.126E+03 0.539E+03 -.173E+00 0.944E+00 0.383E+02 0.942E-05 -.387E-04 -.868E-04 0.125E+03 0.127E+03 -.577E+03 -.125E+03 -.126E+03 0.539E+03 -.173E+00 -.944E+00 0.383E+02 0.942E-05 0.387E-04 -.868E-04 0.102E+03 0.169E+03 -.537E+03 -.109E+03 -.170E+03 0.501E+03 0.691E+01 0.114E+01 0.356E+02 -.213E-04 -.262E-04 -.730E-04 0.102E+03 -.169E+03 -.537E+03 -.109E+03 0.170E+03 0.501E+03 0.691E+01 -.114E+01 0.356E+02 -.213E-04 0.262E-04 -.730E-04 0.139E+02 0.320E+01 0.868E+03 0.754E+01 0.641E+01 -.844E+03 -.215E+02 -.960E+01 -.235E+02 -.314E-04 0.149E-04 0.640E-04 0.139E+02 -.320E+01 0.868E+03 0.754E+01 -.641E+01 -.844E+03 -.215E+02 0.960E+01 -.235E+02 -.314E-04 -.149E-04 0.640E-04 0.640E+02 -.496E-12 0.278E+03 -.409E+02 0.173E-13 -.246E+03 -.231E+02 0.000E+00 -.321E+02 0.141E-04 0.117E-12 -.235E-03 -.132E+03 0.680E-12 -.941E+03 0.135E+03 -.137E-13 0.901E+03 -.284E+01 0.000E+00 0.402E+02 0.975E-04 0.670E-13 -.822E-04 0.399E+02 0.146E-12 0.894E+02 -.416E+02 -.265E-14 -.977E+02 0.162E+01 0.000E+00 0.832E+01 0.990E-05 -.285E-14 -.401E-04 0.913E+02 0.222E-12 -.880E+02 -.985E+02 0.181E-14 0.924E+02 0.721E+01 0.000E+00 -.446E+01 -.330E-05 -.725E-14 -.152E-04 0.528E+02 0.108E+02 0.150E+03 -.585E+02 -.111E+02 -.154E+03 0.572E+01 0.226E+00 0.384E+01 -.161E-04 -.473E-05 -.332E-05 0.528E+02 -.108E+02 0.150E+03 -.585E+02 0.111E+02 -.154E+03 0.572E+01 -.226E+00 0.384E+01 -.161E-04 0.473E-05 -.332E-05 -.187E+01 0.544E+02 0.314E+02 0.173E+01 -.598E+02 -.263E+02 0.127E+00 0.534E+01 -.512E+01 -.892E-05 -.881E-05 -.176E-04 -.187E+01 -.544E+02 0.314E+02 0.173E+01 0.598E+02 -.263E+02 0.127E+00 -.534E+01 -.512E+01 -.892E-05 0.881E-05 -.176E-04 -.426E+02 -.746E+01 0.734E+02 0.454E+02 0.588E+01 -.810E+02 -.284E+01 0.162E+01 0.755E+01 0.656E-05 -.195E-04 -.477E-04 -.426E+02 0.746E+01 0.734E+02 0.454E+02 -.588E+01 -.810E+02 -.284E+01 -.162E+01 0.755E+01 0.656E-05 0.195E-04 -.477E-04 0.196E+02 -.450E+02 -.174E+02 -.266E+02 0.484E+02 0.168E+02 0.702E+01 -.344E+01 0.556E+00 -.179E-04 -.551E-05 -.256E-04 0.196E+02 0.450E+02 -.174E+02 -.266E+02 -.484E+02 0.168E+02 0.702E+01 0.344E+01 0.556E+00 -.179E-04 0.551E-05 -.256E-04 -.654E+02 0.272E+02 -.611E+02 0.733E+02 -.262E+02 0.627E+02 -.791E+01 -.105E+01 -.159E+01 -.122E-04 -.377E-05 -.194E-04 -.654E+02 -.272E+02 -.611E+02 0.733E+02 0.262E+02 0.627E+02 -.791E+01 0.105E+01 -.159E+01 -.122E-04 0.377E-05 -.194E-04 -.290E+01 0.547E+02 0.506E+02 0.191E+01 -.590E+02 -.577E+02 0.103E+01 0.419E+01 0.706E+01 -.125E-04 -.558E-05 -.288E-04 -.290E+01 -.547E+02 0.506E+02 0.191E+01 0.590E+02 -.577E+02 0.103E+01 -.419E+01 0.706E+01 -.125E-04 0.558E-05 -.288E-04 0.927E+01 0.886E+02 0.982E+02 -.940E+01 -.965E+02 -.996E+02 0.148E+00 0.786E+01 0.133E+01 0.550E-05 -.879E-05 -.188E-04 0.927E+01 -.886E+02 0.982E+02 -.940E+01 0.965E+02 -.996E+02 0.148E+00 -.786E+01 0.133E+01 0.550E-05 0.879E-05 -.188E-04 -.152E+02 0.315E+01 0.134E+02 0.187E+02 -.202E+01 -.732E+01 -.345E+01 -.116E+01 -.604E+01 0.132E-04 -.354E-05 -.230E-04 -.152E+02 -.315E+01 0.134E+02 0.187E+02 0.202E+01 -.732E+01 -.345E+01 0.116E+01 -.604E+01 0.132E-04 0.354E-05 -.230E-04 -.348E+02 -.260E-12 -.220E+03 0.356E+02 -.239E-14 0.229E+03 -.712E+00 0.000E+00 -.851E+01 0.104E-04 0.449E-14 -.213E-04 -.956E+02 -.101E-12 -.594E+02 0.103E+03 0.111E-14 0.559E+02 -.779E+01 0.000E+00 0.349E+01 0.533E-05 -.212E-14 -.226E-04 0.443E+02 -.566E-13 0.530E+02 -.470E+02 -.172E-14 -.606E+02 0.271E+01 0.000E+00 0.764E+01 0.579E-05 0.163E-13 -.308E-04 -.392E+02 0.167E-12 -.180E+03 0.403E+02 -.860E-15 0.187E+03 -.105E+01 0.000E+00 -.704E+01 0.276E-05 0.183E-13 -.993E-05 0.936E+02 -.432E-12 -.115E+03 -.100E+03 0.176E-14 0.120E+03 0.666E+01 0.000E+00 -.522E+01 0.593E-05 0.126E-13 -.184E-04 -.105E+03 0.163E-12 -.515E+02 0.112E+03 -.241E-14 0.478E+02 -.761E+01 0.000E+00 0.376E+01 -.331E-06 0.133E-13 -.792E-05 -.509E+02 0.219E+02 0.972E+02 0.560E+02 -.243E+02 -.934E+02 -.510E+01 0.236E+01 -.378E+01 -.140E-04 0.442E-05 -.540E-05 -.509E+02 -.219E+02 0.972E+02 0.560E+02 0.243E+02 -.934E+02 -.510E+01 -.236E+01 -.378E+01 -.140E-04 -.442E-05 -.540E-05 0.197E+02 0.486E+02 0.194E+03 -.218E+02 -.547E+02 -.198E+03 0.211E+01 0.609E+01 0.402E+01 -.330E-06 0.377E-05 0.308E-04 0.197E+02 -.486E+02 0.194E+03 -.218E+02 0.547E+02 -.198E+03 0.211E+01 -.609E+01 0.402E+01 -.330E-06 -.377E-05 0.308E-04 0.626E+02 -.185E+02 -.168E+03 -.692E+02 0.167E+02 0.173E+03 0.661E+01 0.182E+01 -.454E+01 -.159E-04 -.791E-05 -.695E-05 0.626E+02 0.185E+02 -.168E+03 -.692E+02 -.167E+02 0.173E+03 0.661E+01 -.182E+01 -.454E+01 -.159E-04 0.791E-05 -.695E-05 -.978E+01 -.457E+02 -.162E+03 0.156E+02 0.491E+02 0.166E+03 -.580E+01 -.336E+01 -.372E+01 0.158E-04 0.559E-05 -.878E-05 -.978E+01 0.457E+02 -.162E+03 0.156E+02 -.491E+02 0.166E+03 -.580E+01 0.336E+01 -.372E+01 0.158E-04 -.559E-05 -.878E-05 0.458E+02 0.168E+02 -.187E+03 -.506E+02 -.142E+02 0.193E+03 0.472E+01 -.262E+01 -.613E+01 -.138E-04 -.487E-05 -.560E-05 0.458E+02 -.168E+02 -.187E+03 -.506E+02 0.142E+02 0.193E+03 0.472E+01 0.262E+01 -.613E+01 -.138E-04 0.487E-05 -.560E-05 -.113E+02 0.504E+02 -.134E+03 0.169E+02 -.536E+02 0.137E+03 -.560E+01 0.318E+01 -.231E+01 0.113E-04 -.934E-05 -.115E-04 -.113E+02 -.504E+02 -.134E+03 0.169E+02 0.536E+02 0.137E+03 -.560E+01 -.318E+01 -.231E+01 0.113E-04 0.934E-05 -.115E-04 0.181E+02 0.690E+02 0.167E+03 -.195E+02 -.766E+02 -.169E+03 0.132E+01 0.754E+01 0.163E+01 0.142E-05 0.107E-04 0.145E-04 0.181E+02 -.690E+02 0.167E+03 -.195E+02 0.766E+02 -.169E+03 0.132E+01 -.754E+01 0.163E+01 0.142E-05 -.107E-04 0.145E-04 0.462E+02 -.377E+02 0.198E+03 -.506E+02 0.426E+02 -.202E+03 0.446E+01 -.490E+01 0.434E+01 0.178E-05 -.161E-05 0.302E-04 0.462E+02 0.377E+02 0.198E+03 -.506E+02 -.426E+02 -.202E+03 0.446E+01 0.490E+01 0.434E+01 0.178E-05 0.161E-05 0.302E-04 -.166E+02 -.393E-12 0.147E+03 0.194E+02 -.111E-15 -.153E+03 -.277E+01 0.000E+00 0.679E+01 -.840E-06 0.167E-13 -.297E-04 0.622E+02 -.280E-12 -.208E+03 -.696E+02 -.124E-14 0.212E+03 0.738E+01 0.000E+00 -.421E+01 0.873E-05 0.152E-13 -.762E-05 0.853E+02 -.814E-13 0.525E+02 -.935E+02 0.166E-15 -.530E+02 0.821E+01 0.000E+00 0.555E+00 -.274E-05 0.191E-13 -.396E-04 -.825E+02 0.742E-12 -.207E+03 0.891E+02 -.750E-15 0.212E+03 -.657E+01 0.000E+00 -.542E+01 0.110E-04 0.696E-14 -.316E-05 ----------------------------------------------------------------------------------------------- 0.660E+02 0.169E-10 0.132E+03 0.583E-12 0.261E-12 0.105E-10 -.661E+02 0.000E+00 -.132E+03 0.167E-03 0.115E-11 -.972E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.92887 8.02780 1.57823 0.002557 0.000000 0.006866 4.44875 8.02780 4.11107 0.005626 0.000000 -0.010120 5.59557 13.18544 4.55131 0.000250 0.004844 -0.007357 5.59557 2.87016 4.55131 0.000250 -0.004844 -0.007357 0.03817 0.00000 4.20015 0.000793 0.000000 -0.002888 3.42202 0.00000 1.33881 -0.002505 0.000000 0.001642 2.87730 4.95152 2.19448 -0.003154 0.003552 0.004999 2.87730 11.10408 2.19448 -0.003154 -0.003552 0.004999 8.88242 12.19389 3.26657 -0.002401 0.005841 0.004717 8.88242 3.86171 3.26657 -0.002401 -0.005841 0.004717 1.39081 12.18151 7.97677 0.011062 -0.004314 -0.009386 1.39081 3.87409 7.97677 0.011062 0.004314 -0.009386 8.40040 0.00000 8.22829 -0.011132 0.000000 0.005211 3.47042 8.02780 8.00190 -0.002806 0.000000 -0.001859 6.14297 11.81201 8.21601 -0.006976 0.002326 -0.008940 6.14297 4.24359 8.21601 -0.006976 -0.002326 -0.008940 8.52879 13.36771 6.15356 -0.041572 0.026204 -0.020909 8.52879 2.68789 6.15356 -0.041572 -0.026204 -0.020909 3.78981 10.75359 5.96557 -0.013311 -0.000756 -0.018841 3.78981 5.30201 5.96557 -0.013311 0.000756 -0.018841 8.52271 13.28132 9.88674 -0.001926 -0.000217 0.037133 8.52271 2.77428 9.88674 -0.001926 0.000217 0.037133 3.54658 10.75747 9.83015 -0.008821 -0.007188 0.000941 3.54658 5.29813 9.83015 -0.008821 0.007188 0.000941 1.37097 8.02780 2.80168 -0.002125 0.000000 -0.001229 7.54265 8.02780 4.89081 0.002126 0.000000 -0.002124 2.77824 14.11825 3.69036 -0.003666 -0.001395 -0.000999 2.77824 1.93735 3.69036 -0.003666 0.001395 -0.000999 6.45628 0.00000 1.98625 0.004662 0.000000 -0.010758 0.41947 0.00000 1.01433 -0.000744 0.000000 0.006751 5.68913 5.70578 1.19398 0.007356 -0.000608 -0.011718 5.68913 10.34982 1.19398 0.007356 0.000608 -0.011718 4.73399 11.69152 6.60980 0.024839 0.032977 0.025367 4.73399 4.36408 6.60980 0.024839 -0.032977 0.025367 9.48502 12.28564 6.43395 -0.013662 -0.003477 0.005687 9.48502 3.76996 6.43395 -0.013662 0.003477 0.005687 7.18379 13.07893 6.65453 0.029236 -0.014615 0.025740 7.18379 2.97667 6.65453 0.029236 0.014615 0.025740 9.04202 14.68909 6.61179 0.008436 -0.019273 0.014525 9.04202 1.36651 6.61179 0.008436 0.019273 0.014525 4.00498 9.36862 6.44129 -0.025514 -0.014806 -0.021788 4.00498 6.68698 6.44129 -0.025514 0.014806 -0.021788 2.37268 11.19581 6.21535 -0.007471 -0.002513 -0.001104 2.37268 4.85979 6.21535 -0.007471 0.002513 -0.001104 8.42116 13.50536 4.62555 -0.000369 -0.038444 -0.026988 8.42116 2.55024 4.62555 -0.000369 0.038444 -0.026988 4.03363 10.77424 4.48525 -0.001046 -0.017491 -0.014263 4.03363 5.28136 4.48525 -0.001046 0.017491 -0.014263 1.51128 8.02780 7.09516 0.012730 0.000000 -0.007190 7.78500 10.52585 3.23014 0.005185 -0.026646 -0.014374 7.78500 5.52975 3.23014 0.005185 0.026646 -0.014374 2.09638 14.00372 7.09755 0.005576 0.029061 0.004652 2.09638 2.05188 7.09755 0.005576 -0.029061 0.004652 7.27751 10.16218 7.45914 -0.017576 -0.021733 0.030820 7.27751 5.89342 7.45914 -0.017576 0.021733 0.030820 0.80582 11.00181 4.01320 0.006843 -0.003522 0.000849 0.80582 5.05379 4.01320 0.006843 0.003522 0.000849 2.94166 11.99197 9.19667 -0.003418 0.002807 -0.021117 2.94166 4.06363 9.19667 -0.003418 -0.002807 -0.021117 7.74974 12.06679 9.41226 -0.021345 -0.002096 -0.000822 7.74974 3.98881 9.41226 -0.021345 0.002096 -0.000822 0.23838 13.25372 9.18452 -0.002079 0.002784 0.004007 0.23838 2.80188 9.18452 -0.002079 -0.002784 0.004007 7.76580 14.50832 9.37727 0.031362 -0.019124 0.001627 7.76580 1.54728 9.37727 0.031362 0.019124 0.001627 2.83175 9.56572 9.15942 0.024179 0.018361 -0.007268 2.83175 6.48988 9.15942 0.024179 -0.018361 -0.007268 4.97943 10.71790 9.42061 0.025183 -0.011542 0.006510 4.97943 5.33770 9.42061 0.025183 0.011542 0.006510 8.65091 13.31246 11.32058 -0.005663 0.008796 -0.004922 8.65091 2.74314 11.32058 -0.005663 -0.008796 -0.004922 3.36077 10.71805 11.25447 0.019693 0.007924 -0.013644 3.36077 5.33755 11.25447 0.019693 -0.007924 -0.013644 5.35976 8.02780 8.75753 -0.001799 0.000000 -0.044533 6.51968 0.00000 7.33227 -0.006848 0.000000 0.003164 0.75575 0.00000 8.80517 -0.008847 0.000000 0.024734 0.59815 2.95664 2.00352 0.010470 -0.001885 0.002335 0.59815 13.09896 2.00352 0.010470 0.001885 0.002335 5.27774 13.64104 8.75558 0.014064 -0.008810 -0.018108 5.27774 2.41456 8.75558 0.014064 0.008810 -0.018108 0.40576 10.38507 8.60099 -0.003229 0.004236 0.003399 0.40576 5.67053 8.60099 -0.003229 -0.004236 0.003399 7.31111 3.10207 2.04913 -0.013026 0.006001 0.002735 7.31111 12.95353 2.04913 -0.013026 -0.006001 0.002735 5.36560 0.00000 4.81074 -0.033408 0.000000 0.009809 1.03889 0.00000 11.39324 -0.020907 0.000000 -0.032682 1.30257 8.02780 6.14862 -0.008957 0.000000 0.021683 0.67037 8.02780 7.58269 0.006677 0.000000 0.006191 6.94471 10.47517 2.67162 -0.001069 0.000656 0.009998 6.94471 5.58043 2.67162 -0.001069 -0.000656 0.009998 7.75256 9.79680 3.91080 0.001385 0.005680 0.002443 7.75256 6.25880 3.91080 0.001385 -0.005680 0.002443 2.40949 13.81991 6.19003 -0.003911 -0.002328 0.001677 2.40949 2.23569 6.19003 -0.003911 0.002328 0.001677 1.21098 14.43318 6.99121 -0.005357 0.005683 0.002137 1.21098 1.62242 6.99121 -0.005357 -0.005683 0.002137 8.24032 10.27617 7.62458 0.017352 -0.001649 0.011235 8.24032 5.77943 7.62458 0.017352 0.001649 0.011235 7.17881 9.67327 6.62112 0.013979 0.009876 0.002436 7.17881 6.38233 6.62112 0.013979 -0.009876 0.002436 0.79322 10.02886 3.85812 0.002708 0.000192 0.003096 0.79322 6.02674 3.85812 0.002708 -0.000192 0.003096 1.31041 11.14643 4.87973 0.000224 -0.005587 -0.007074 1.31041 4.90917 4.87973 0.000224 0.005587 -0.007074 5.46206 8.02780 9.72294 -0.003363 0.000000 0.018042 6.25043 8.02780 8.37643 -0.014572 0.000000 -0.014721 6.17589 0.00000 6.41410 -0.003521 0.000000 0.005026 0.92141 0.00000 9.79843 0.014652 0.000000 0.007210 5.74337 0.00000 7.91665 0.003917 0.000000 -0.009044 1.62637 0.00000 8.38087 -0.007799 0.000000 0.015326 1.35930 2.59603 2.56796 -0.007076 -0.001216 0.002293 1.35930 13.45957 2.56796 -0.007076 0.001216 0.002293 0.32560 2.14845 1.48665 -0.001279 -0.000346 0.004188 0.32560 13.90715 1.48665 -0.001279 0.000346 0.004188 4.50760 13.43383 9.32553 0.002039 -0.003624 -0.008119 4.50760 2.62177 9.32553 0.002039 0.003624 -0.008119 6.01390 14.07225 9.26764 -0.006859 0.000502 -0.002546 6.01390 1.98335 9.26764 -0.006859 -0.000502 -0.002546 9.45793 10.69254 9.35525 0.009555 -0.000809 0.002257 9.45793 5.36306 9.35525 0.009555 0.000809 0.002257 1.23512 9.92351 8.96365 0.003173 -0.006644 0.008137 1.23512 6.13209 8.96365 0.003173 0.006644 0.008137 7.12858 2.15463 1.82703 -0.001186 -0.002713 0.004605 7.12858 13.90097 1.82703 -0.001186 0.002713 0.004605 6.74596 3.69540 1.49872 -0.002291 0.000952 0.003792 6.74596 12.36020 1.49872 -0.002291 -0.000952 0.003792 5.71761 0.00000 3.87574 0.002022 0.000000 -0.003864 0.20958 0.00000 11.89905 -0.033007 0.000000 0.000961 4.39168 0.00000 4.72302 0.010826 0.000000 0.003096 1.77078 0.00000 12.02677 -0.002035 0.000000 0.017205 ----------------------------------------------------------------------------------- total drift: -0.031539 0.000000 -0.015977 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4480819616 eV energy without entropy= -680.4480819616 energy(sigma->0) = -680.44808196 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1392711E-02 (-0.6112857E-01) number of electron 559.9999984 magnetization augmentation part 34.9566024 magnetization free energy = -0.670912652592E+03 energy without entropy= -0.670912652592E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1267974E-02 (-0.1774850E-02) number of electron 559.9999984 magnetization augmentation part 34.9571652 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0948 1.0948 free energy = -0.670913920566E+03 energy without entropy= -0.670913920566E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2377673E-03 (-0.7329941E-04) number of electron 559.9999984 magnetization augmentation part 34.9567050 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4047 1.0413 1.7682 free energy = -0.670913682799E+03 energy without entropy= -0.670913682799E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.5980364E-04 (-0.3768711E-04) number of electron 559.9999984 magnetization augmentation part 34.9565153 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3976 2.1943 0.9993 0.9993 free energy = -0.670913622995E+03 energy without entropy= -0.670913622995E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.6742761E-05 (-0.6175762E-05) number of electron 559.9999984 magnetization augmentation part 34.9565153 magnetization free energy = -0.670913616253E+03 energy without entropy= -0.670913616253E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1142 2 -39.8180 3 -39.5870 4 -39.5870 5 -39.9101 6 -40.5856 7 -40.5014 8 -40.5014 9 -44.2082 10 -44.2082 11 -42.3673 12 -42.3673 13 -42.3336 14 -42.3881 15 -42.3128 16 -42.3128 17 -99.0595 18 -99.0595 19 -98.7468 20 -98.7468 21 -97.1105 22 -97.1105 23 -97.1884 24 -97.1884 25 -98.1848 26 -98.3735 27 -98.1986 28 -98.1986 29 -98.1062 30 -97.5064 31 -98.1421 32 -98.1421 33 -78.2721 34 -78.2721 35 -78.4918 36 -78.4918 37 -78.5103 38 -78.5103 39 -78.6796 40 -78.6796 41 -78.2912 42 -78.2912 43 -78.4317 44 -78.4317 45 -78.9667 46 -78.9667 47 -78.2781 48 -78.2781 49 -79.3695 50 -80.2971 51 -80.2971 52 -78.9083 53 -78.9083 54 -79.0198 55 -79.0198 56 -80.0025 57 -80.0025 58 -76.9844 59 -76.9844 60 -76.8899 61 -76.8899 62 -76.8257 63 -76.8257 64 -77.0031 65 -77.0031 66 -77.1813 67 -77.1813 68 -76.8928 69 -76.8928 70 -76.2090 71 -76.2090 72 -76.2669 73 -76.2669 74 -78.5505 75 -78.6165 76 -77.9904 77 -80.2187 78 -80.2187 79 -78.1453 80 -78.1453 81 -78.5117 82 -78.5117 83 -80.3640 84 -80.3640 85 -79.5574 86 -77.9527 87 -43.4448 88 -43.1895 89 -43.3104 90 -43.3104 91 -43.5517 92 -43.5517 93 -42.7736 94 -42.7736 95 -42.4156 96 -42.4156 97 -42.4418 98 -42.4418 99 -42.8959 100 -42.8959 101 -43.6501 102 -43.6501 103 -42.6768 104 -42.6768 105 -42.3366 106 -42.5395 107 -42.3270 108 -40.8974 109 -42.5640 110 -42.2785 111 -43.2395 112 -43.2395 113 -43.4077 114 -43.4077 115 -41.7545 116 -41.7545 117 -41.4119 118 -41.4119 119 -42.1238 120 -42.1238 121 -41.3533 122 -41.3533 123 -43.6694 124 -43.6694 125 -43.8142 126 -43.8142 127 -42.8823 128 -41.7423 129 -43.4595 130 -42.0094 E-fermi : -2.6261 XC(G=0): -3.8703 alpha+bet : -3.0568 Fermi energy: -2.6260740237 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8143 2.00000 2 -33.3007 2.00000 3 -33.2239 2.00000 4 -33.2239 2.00000 5 -32.6267 2.00000 6 -32.5462 2.00000 7 -32.3298 2.00000 8 -32.3293 2.00000 9 -27.4895 2.00000 10 -27.4819 2.00000 11 -27.0991 2.00000 12 -27.0917 2.00000 13 -25.5435 2.00000 14 -25.5370 2.00000 15 -25.4640 2.00000 16 -25.4585 2.00000 17 -25.0008 2.00000 18 -24.9989 2.00000 19 -24.7943 2.00000 20 -24.7915 2.00000 21 -24.7620 2.00000 22 -24.7601 2.00000 23 -24.5235 2.00000 24 -24.5218 2.00000 25 -24.2346 2.00000 26 -24.0867 2.00000 27 -23.7323 2.00000 28 -23.7028 2.00000 29 -23.6860 2.00000 30 -23.6720 2.00000 31 -23.3759 2.00000 32 -23.3490 2.00000 33 -23.3291 2.00000 34 -23.2723 2.00000 35 -23.2720 2.00000 36 -23.2619 2.00000 37 -23.1871 2.00000 38 -23.1737 2.00000 39 -23.0720 2.00000 40 -23.0660 2.00000 41 -23.0136 2.00000 42 -22.9509 2.00000 43 -22.9084 2.00000 44 -22.9008 2.00000 45 -22.8483 2.00000 46 -22.7793 2.00000 47 -22.7728 2.00000 48 -22.7498 2.00000 49 -22.7418 2.00000 50 -22.4158 2.00000 51 -21.4587 2.00000 52 -21.4439 2.00000 53 -21.3961 2.00000 54 -21.3925 2.00000 55 -21.3543 2.00000 56 -21.3439 2.00000 57 -21.3201 2.00000 58 -21.3006 2.00000 59 -21.2807 2.00000 60 -21.2552 2.00000 61 -21.2540 2.00000 62 -21.2505 2.00000 63 -18.0093 2.00000 64 -17.9000 2.00000 65 -17.8320 2.00000 66 -17.7969 2.00000 67 -17.7831 2.00000 68 -17.6845 2.00000 69 -17.6705 2.00000 70 -17.3238 2.00000 71 -17.2551 2.00000 72 -17.1743 2.00000 73 -17.1626 2.00000 74 -16.8298 2.00000 75 -16.7851 2.00000 76 -16.7666 2.00000 77 -16.7410 2.00000 78 -16.7265 2.00000 79 -16.7174 2.00000 80 -16.6515 2.00000 81 -16.6499 2.00000 82 -16.5380 2.00000 83 -16.1538 2.00000 84 -16.1440 2.00000 85 -16.0836 2.00000 86 -16.0567 2.00000 87 -16.0463 2.00000 88 -16.0271 2.00000 89 -15.8916 2.00000 90 -15.8749 2.00000 91 -15.8525 2.00000 92 -15.8462 2.00000 93 -15.8330 2.00000 94 -15.8271 2.00000 95 -13.4590 2.00000 96 -13.3017 2.00000 97 -13.2009 2.00000 98 -13.1180 2.00000 99 -12.9989 2.00000 100 -12.8295 2.00000 101 -12.6558 2.00000 102 -12.5568 2.00000 103 -12.4188 2.00000 104 -12.3686 2.00000 105 -12.2455 2.00000 106 -12.2367 2.00000 107 -12.1612 2.00000 108 -12.0248 2.00000 109 -11.8433 2.00000 110 -11.8292 2.00000 111 -11.7229 2.00000 112 -11.6500 2.00000 113 -11.6484 2.00000 114 -11.5929 2.00000 115 -11.5336 2.00000 116 -11.3478 2.00000 117 -11.3115 2.00000 118 -11.1742 2.00000 119 -11.0835 2.00000 120 -11.0142 2.00000 121 -10.9524 2.00000 122 -10.9411 2.00000 123 -10.8765 2.00000 124 -10.8324 2.00000 125 -10.7389 2.00000 126 -10.7374 2.00000 127 -10.6928 2.00000 128 -10.6480 2.00000 129 -10.5920 2.00000 130 -10.5874 2.00000 131 -10.4873 2.00000 132 -10.4063 2.00000 133 -10.3884 2.00000 134 -10.2133 2.00000 135 -10.1785 2.00000 136 -10.0947 2.00000 137 -10.0793 2.00000 138 -10.0547 2.00000 139 -9.9639 2.00000 140 -9.9494 2.00000 141 -9.6982 2.00000 142 -9.6581 2.00000 143 -9.5180 2.00000 144 -9.4237 2.00000 145 -9.3615 2.00000 146 -9.3611 2.00000 147 -9.3517 2.00000 148 -9.2641 2.00000 149 -9.2237 2.00000 150 -8.9638 2.00000 151 -8.9557 2.00000 152 -8.8956 2.00000 153 -8.8825 2.00000 154 -8.6804 2.00000 155 -8.4050 2.00000 156 -8.3689 2.00000 157 -8.3580 2.00000 158 -8.3092 2.00000 159 -8.2112 2.00000 160 -8.1491 2.00000 161 -8.0358 2.00000 162 -7.9997 2.00000 163 -7.9529 2.00000 164 -7.8874 2.00000 165 -7.8836 2.00000 166 -7.8264 2.00000 167 -7.8032 2.00000 168 -7.7628 2.00000 169 -7.7219 2.00000 170 -7.6461 2.00000 171 -7.6399 2.00000 172 -7.5732 2.00000 173 -7.4963 2.00000 174 -7.4517 2.00000 175 -7.4451 2.00000 176 -7.3323 2.00000 177 -7.3219 2.00000 178 -7.2790 2.00000 179 -7.2779 2.00000 180 -7.2437 2.00000 181 -7.2124 2.00000 182 -7.2043 2.00000 183 -7.1697 2.00000 184 -7.1015 2.00000 185 -7.0757 2.00000 186 -7.0593 2.00000 187 -6.9872 2.00000 188 -6.9720 2.00000 189 -6.9240 2.00000 190 -6.9030 2.00000 191 -6.9013 2.00000 192 -6.8363 2.00000 193 -6.7610 2.00000 194 -6.7127 2.00000 195 -6.6885 2.00000 196 -6.6520 2.00000 197 -6.6183 2.00000 198 -6.5476 2.00000 199 -6.4443 2.00000 200 -6.4213 2.00000 201 -6.4098 2.00000 202 -6.3446 2.00000 203 -6.2282 2.00000 204 -6.2240 2.00000 205 -6.2102 2.00000 206 -6.1263 2.00000 207 -6.1250 2.00000 208 -6.0930 2.00000 209 -6.0786 2.00000 210 -6.0696 2.00000 211 -6.0459 2.00000 212 -6.0347 2.00000 213 -6.0213 2.00000 214 -6.0033 2.00000 215 -6.0021 2.00000 216 -5.9867 2.00000 217 -5.9633 2.00000 218 -5.9363 2.00000 219 -5.9262 2.00000 220 -5.8912 2.00000 221 -5.8867 2.00000 222 -5.8709 2.00000 223 -5.8242 2.00000 224 -5.8212 2.00000 225 -5.7918 2.00000 226 -5.7770 2.00000 227 -5.7743 2.00000 228 -5.7086 2.00000 229 -5.7073 2.00000 230 -5.6763 2.00000 231 -5.6512 2.00000 232 -5.6384 2.00000 233 -5.6246 2.00000 234 -5.5234 2.00000 235 -5.5003 2.00000 236 -5.4665 2.00000 237 -5.3841 2.00000 238 -5.3000 2.00000 239 -5.2788 2.00000 240 -5.2547 2.00000 241 -5.1991 2.00000 242 -5.1629 2.00000 243 -5.1381 2.00000 244 -5.1380 2.00000 245 -5.1259 2.00000 246 -5.0919 2.00000 247 -5.0910 2.00000 248 -5.0709 2.00000 249 -5.0493 2.00000 250 -5.0374 2.00000 251 -5.0175 2.00000 252 -4.9999 2.00000 253 -4.9902 2.00000 254 -4.9853 2.00000 255 -4.9481 2.00000 256 -4.9080 2.00000 257 -4.8802 2.00000 258 -4.8319 2.00000 259 -4.8026 2.00000 260 -4.8001 2.00000 261 -4.7859 2.00000 262 -4.7398 2.00000 263 -4.7312 2.00000 264 -4.7061 2.00000 265 -4.6837 2.00000 266 -4.5780 2.00000 267 -4.4755 2.00000 268 -4.3652 2.00000 269 -3.8749 2.00000 270 -3.7013 2.00000 271 -3.6109 2.00000 272 -3.4678 2.00000 273 -3.1239 2.00000 274 -3.0710 2.00000 275 -3.0675 2.00000 276 -3.0410 2.00000 277 -3.0377 2.00000 278 -2.9582 2.00000 279 -2.9215 2.00000 280 -2.9059 2.00000 281 -0.5677 0.00000 282 0.2167 0.00000 283 0.2538 0.00000 284 0.7059 0.00000 285 1.1288 0.00000 286 1.1674 0.00000 287 1.1979 0.00000 288 1.3569 0.00000 289 1.4608 0.00000 290 1.5598 0.00000 291 1.7216 0.00000 292 1.7582 0.00000 293 1.8096 0.00000 294 1.8557 0.00000 295 1.9765 0.00000 296 2.0299 0.00000 297 2.0842 0.00000 298 2.1798 0.00000 299 2.2411 0.00000 300 2.2480 0.00000 301 2.3363 0.00000 302 2.3837 0.00000 303 2.4424 0.00000 304 2.4713 0.00000 305 2.5756 0.00000 306 2.6399 0.00000 307 2.7089 0.00000 308 2.7787 0.00000 309 2.7899 0.00000 310 2.8153 0.00000 311 2.8544 0.00000 312 2.8661 0.00000 313 2.9099 0.00000 314 2.9639 0.00000 315 3.0510 0.00000 316 3.0610 0.00000 317 3.1375 0.00000 318 3.1593 0.00000 319 3.1744 0.00000 320 3.1983 0.00000 321 3.2855 0.00000 322 3.2863 0.00000 323 3.3407 0.00000 324 3.3778 0.00000 325 3.4312 0.00000 326 3.4353 0.00000 327 3.4971 0.00000 328 3.5031 0.00000 329 3.5629 0.00000 330 3.5629 0.00000 331 3.6184 0.00000 332 3.6649 0.00000 333 3.6651 0.00000 334 3.7170 0.00000 335 3.7304 0.00000 336 3.7510 0.00000 337 3.7903 0.00000 338 3.8190 0.00000 339 3.8742 0.00000 340 3.8915 0.00000 341 3.9226 0.00000 342 3.9342 0.00000 343 3.9941 0.00000 344 4.0169 0.00000 345 4.0308 0.00000 346 4.0522 0.00000 347 4.0568 0.00000 348 4.0948 0.00000 349 4.1115 0.00000 350 4.1323 0.00000 351 4.1855 0.00000 352 4.2453 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8143 2.00000 2 -33.3007 2.00000 3 -33.2239 2.00000 4 -33.2239 2.00000 5 -32.6267 2.00000 6 -32.5462 2.00000 7 -32.3298 2.00000 8 -32.3293 2.00000 9 -27.4894 2.00000 10 -27.4818 2.00000 11 -27.0993 2.00000 12 -27.0919 2.00000 13 -25.5425 2.00000 14 -25.5360 2.00000 15 -25.4651 2.00000 16 -25.4595 2.00000 17 -25.0009 2.00000 18 -24.9990 2.00000 19 -24.7943 2.00000 20 -24.7915 2.00000 21 -24.7621 2.00000 22 -24.7602 2.00000 23 -24.5231 2.00000 24 -24.5214 2.00000 25 -24.2346 2.00000 26 -24.0867 2.00000 27 -23.7314 2.00000 28 -23.7020 2.00000 29 -23.6885 2.00000 30 -23.6741 2.00000 31 -23.3755 2.00000 32 -23.3478 2.00000 33 -23.3277 2.00000 34 -23.2713 2.00000 35 -23.2682 2.00000 36 -23.2647 2.00000 37 -23.1873 2.00000 38 -23.1739 2.00000 39 -23.0697 2.00000 40 -23.0647 2.00000 41 -23.0131 2.00000 42 -22.9515 2.00000 43 -22.9115 2.00000 44 -22.9032 2.00000 45 -22.8482 2.00000 46 -22.7788 2.00000 47 -22.7721 2.00000 48 -22.7506 2.00000 49 -22.7426 2.00000 50 -22.4158 2.00000 51 -21.4548 2.00000 52 -21.4405 2.00000 53 -21.3845 2.00000 54 -21.3838 2.00000 55 -21.3601 2.00000 56 -21.3468 2.00000 57 -21.3273 2.00000 58 -21.3057 2.00000 59 -21.2798 2.00000 60 -21.2582 2.00000 61 -21.2576 2.00000 62 -21.2518 2.00000 63 -18.0127 2.00000 64 -17.9000 2.00000 65 -17.8323 2.00000 66 -17.7905 2.00000 67 -17.7834 2.00000 68 -17.6937 2.00000 69 -17.6775 2.00000 70 -17.3232 2.00000 71 -17.2547 2.00000 72 -17.1612 2.00000 73 -17.1435 2.00000 74 -16.8298 2.00000 75 -16.7848 2.00000 76 -16.7666 2.00000 77 -16.7404 2.00000 78 -16.7267 2.00000 79 -16.7190 2.00000 80 -16.6504 2.00000 81 -16.6493 2.00000 82 -16.5584 2.00000 83 -16.1527 2.00000 84 -16.1449 2.00000 85 -16.0838 2.00000 86 -16.0583 2.00000 87 -16.0470 2.00000 88 -16.0270 2.00000 89 -15.8907 2.00000 90 -15.8753 2.00000 91 -15.8524 2.00000 92 -15.8443 2.00000 93 -15.8336 2.00000 94 -15.8272 2.00000 95 -13.4094 2.00000 96 -13.2530 2.00000 97 -13.1877 2.00000 98 -13.1228 2.00000 99 -13.0589 2.00000 100 -12.9142 2.00000 101 -12.6521 2.00000 102 -12.5564 2.00000 103 -12.4157 2.00000 104 -12.3666 2.00000 105 -12.2455 2.00000 106 -12.2356 2.00000 107 -12.1621 2.00000 108 -12.0226 2.00000 109 -11.8619 2.00000 110 -11.8594 2.00000 111 -11.7413 2.00000 112 -11.6432 2.00000 113 -11.6170 2.00000 114 -11.5233 2.00000 115 -11.5176 2.00000 116 -11.3429 2.00000 117 -11.3197 2.00000 118 -11.1977 2.00000 119 -11.0916 2.00000 120 -11.0509 2.00000 121 -10.9196 2.00000 122 -10.8892 2.00000 123 -10.8803 2.00000 124 -10.8313 2.00000 125 -10.7939 2.00000 126 -10.7869 2.00000 127 -10.7306 2.00000 128 -10.6514 2.00000 129 -10.5836 2.00000 130 -10.5617 2.00000 131 -10.4224 2.00000 132 -10.4188 2.00000 133 -10.3692 2.00000 134 -10.1825 2.00000 135 -10.1677 2.00000 136 -10.0898 2.00000 137 -10.0870 2.00000 138 -10.0584 2.00000 139 -9.9781 2.00000 140 -9.9449 2.00000 141 -9.7174 2.00000 142 -9.6799 2.00000 143 -9.5301 2.00000 144 -9.4280 2.00000 145 -9.3983 2.00000 146 -9.3574 2.00000 147 -9.2983 2.00000 148 -9.2620 2.00000 149 -9.1073 2.00000 150 -9.0374 2.00000 151 -8.9613 2.00000 152 -8.9288 2.00000 153 -8.8819 2.00000 154 -8.6562 2.00000 155 -8.4555 2.00000 156 -8.4042 2.00000 157 -8.3665 2.00000 158 -8.2866 2.00000 159 -8.2038 2.00000 160 -8.1432 2.00000 161 -7.9851 2.00000 162 -7.9797 2.00000 163 -7.9467 2.00000 164 -7.9369 2.00000 165 -7.9040 2.00000 166 -7.8301 2.00000 167 -7.7688 2.00000 168 -7.7564 2.00000 169 -7.7176 2.00000 170 -7.6336 2.00000 171 -7.6233 2.00000 172 -7.5612 2.00000 173 -7.4968 2.00000 174 -7.4732 2.00000 175 -7.4665 2.00000 176 -7.4077 2.00000 177 -7.3900 2.00000 178 -7.2783 2.00000 179 -7.2239 2.00000 180 -7.2044 2.00000 181 -7.1754 2.00000 182 -7.1609 2.00000 183 -7.1127 2.00000 184 -7.0774 2.00000 185 -7.0593 2.00000 186 -7.0347 2.00000 187 -7.0165 2.00000 188 -6.9404 2.00000 189 -6.9377 2.00000 190 -6.8960 2.00000 191 -6.8957 2.00000 192 -6.8152 2.00000 193 -6.8131 2.00000 194 -6.7220 2.00000 195 -6.7212 2.00000 196 -6.7006 2.00000 197 -6.6585 2.00000 198 -6.5443 2.00000 199 -6.4613 2.00000 200 -6.3890 2.00000 201 -6.3405 2.00000 202 -6.3128 2.00000 203 -6.2593 2.00000 204 -6.2286 2.00000 205 -6.1946 2.00000 206 -6.1471 2.00000 207 -6.1147 2.00000 208 -6.0971 2.00000 209 -6.0610 2.00000 210 -6.0395 2.00000 211 -6.0373 2.00000 212 -6.0359 2.00000 213 -6.0236 2.00000 214 -6.0133 2.00000 215 -5.9946 2.00000 216 -5.9804 2.00000 217 -5.9727 2.00000 218 -5.9628 2.00000 219 -5.9407 2.00000 220 -5.9154 2.00000 221 -5.8617 2.00000 222 -5.8561 2.00000 223 -5.8537 2.00000 224 -5.8236 2.00000 225 -5.7958 2.00000 226 -5.7761 2.00000 227 -5.7680 2.00000 228 -5.7563 2.00000 229 -5.7244 2.00000 230 -5.6766 2.00000 231 -5.6701 2.00000 232 -5.6421 2.00000 233 -5.5968 2.00000 234 -5.4798 2.00000 235 -5.4628 2.00000 236 -5.4622 2.00000 237 -5.3722 2.00000 238 -5.3294 2.00000 239 -5.2721 2.00000 240 -5.2614 2.00000 241 -5.1751 2.00000 242 -5.1631 2.00000 243 -5.1626 2.00000 244 -5.1463 2.00000 245 -5.1394 2.00000 246 -5.1142 2.00000 247 -5.1059 2.00000 248 -5.1011 2.00000 249 -5.0714 2.00000 250 -5.0473 2.00000 251 -5.0376 2.00000 252 -5.0000 2.00000 253 -4.9984 2.00000 254 -4.9528 2.00000 255 -4.9020 2.00000 256 -4.8973 2.00000 257 -4.8869 2.00000 258 -4.8769 2.00000 259 -4.8196 2.00000 260 -4.8059 2.00000 261 -4.7912 2.00000 262 -4.7444 2.00000 263 -4.7386 2.00000 264 -4.7053 2.00000 265 -4.6921 2.00000 266 -4.5778 2.00000 267 -4.4751 2.00000 268 -4.3674 2.00000 269 -3.8170 2.00000 270 -3.6622 2.00000 271 -3.6501 2.00000 272 -3.5189 2.00000 273 -3.1276 2.00000 274 -3.0823 2.00000 275 -3.0634 2.00000 276 -3.0487 2.00000 277 -3.0049 2.00000 278 -2.9419 2.00000 279 -2.9416 2.00000 280 -2.9204 2.00000 281 -0.0768 0.00000 282 -0.0423 0.00000 283 0.5441 0.00000 284 0.7108 0.00000 285 0.7433 0.00000 286 0.9030 0.00000 287 0.9412 0.00000 288 1.2300 0.00000 289 1.6110 0.00000 290 1.7117 0.00000 291 1.7171 0.00000 292 1.7809 0.00000 293 1.8655 0.00000 294 1.8791 0.00000 295 1.9668 0.00000 296 2.0818 0.00000 297 2.1103 0.00000 298 2.1410 0.00000 299 2.2218 0.00000 300 2.3483 0.00000 301 2.3813 0.00000 302 2.4247 0.00000 303 2.5216 0.00000 304 2.5331 0.00000 305 2.5956 0.00000 306 2.6390 0.00000 307 2.6818 0.00000 308 2.6870 0.00000 309 2.7658 0.00000 310 2.7894 0.00000 311 2.8303 0.00000 312 2.8955 0.00000 313 2.9155 0.00000 314 2.9961 0.00000 315 3.0277 0.00000 316 3.1098 0.00000 317 3.1659 0.00000 318 3.1812 0.00000 319 3.2176 0.00000 320 3.2310 0.00000 321 3.2441 0.00000 322 3.2703 0.00000 323 3.2756 0.00000 324 3.3619 0.00000 325 3.3853 0.00000 326 3.4173 0.00000 327 3.4535 0.00000 328 3.4746 0.00000 329 3.5469 0.00000 330 3.5843 0.00000 331 3.6096 0.00000 332 3.6535 0.00000 333 3.6711 0.00000 334 3.7369 0.00000 335 3.7504 0.00000 336 3.7594 0.00000 337 3.7739 0.00000 338 3.8004 0.00000 339 3.8075 0.00000 340 3.8201 0.00000 341 3.8738 0.00000 342 3.8888 0.00000 343 3.9111 0.00000 344 3.9210 0.00000 345 3.9660 0.00000 346 4.0530 0.00000 347 4.0559 0.00000 348 4.0984 0.00000 349 4.1089 0.00000 350 4.1269 0.00000 351 4.1688 0.00000 352 4.1764 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.522 -1.098 -0.000 0.001 -0.001 -0.000 0.001 -0.001 -1.098 -1.333 -0.000 0.003 -0.002 -0.000 0.003 -0.002 -0.000 -0.000 -18.267 -0.000 -0.000 -17.967 -0.000 -0.000 0.001 0.003 -0.000 -18.271 0.007 -0.000 -17.971 0.007 -0.001 -0.002 -0.000 0.007 -18.263 -0.000 0.007 -17.964 -0.000 -0.000 -17.967 -0.000 -0.000 -17.665 -0.000 -0.000 0.001 0.003 -0.000 -17.971 0.007 -0.000 -17.669 0.006 -0.001 -0.002 -0.000 0.007 -17.964 -0.000 0.006 -17.662 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 0.002 -0.000 -0.000 0.002 -0.000 -0.000 -0.003 -0.001 0.000 0.003 0.001 0.000 0.003 0.001 0.005 0.001 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.023 0.000 -0.047 0.023 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.196 0.000 -0.222 0.099 0.000 0.189 -0.083 0.000 0.000 -0.008 0.007 0.001 0.000 0.000 3.111 0.000 0.000 -1.103 0.000 0.000 0.058 -0.034 0.000 0.000 0.000 0.047 -0.222 0.000 2.636 0.357 0.000 -0.685 -0.287 0.000 0.000 -0.043 0.007 0.005 -0.023 0.099 0.000 0.357 3.164 0.000 -0.287 -1.132 0.000 0.000 -0.015 -0.025 -0.026 0.000 0.000 -1.103 0.000 0.000 1.107 0.000 0.000 -0.050 0.027 0.000 0.000 0.000 -0.047 0.189 0.000 -0.685 -0.287 0.000 0.742 0.218 0.000 0.000 0.034 -0.005 -0.005 0.023 -0.083 0.000 -0.287 -1.132 0.000 0.218 1.111 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.058 0.000 0.000 -0.050 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.034 0.000 0.000 0.027 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.043 -0.015 0.000 0.034 0.012 0.000 0.000 0.005 -0.001 -0.000 -0.004 0.007 0.000 0.007 -0.025 0.000 -0.005 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.005 -0.026 0.000 -0.005 0.025 0.000 0.000 -0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130427 Edisp (eV): -9.53436 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127604.11597126876.95585************ 0.00000 0.00000 701.22320 Hartree136607.58413136571.27332************ -0.00000 -0.00000 438.78499 E(xc) -2505.49785 -2509.33471 -2506.56815 -0.00000 -0.00000 2.12459 Local ************************255040.37996 -0.00000 0.00000 -1092.46959 n-local -683.07336 -691.90227 -680.40085 -0.00000 -0.00000 -2.90420 augment 154.22925 169.86807 156.24800 -0.00000 0.00000 -2.50973 Kinetic 10152.92124 10372.46729 10182.53678 0.00001 -0.00000 -44.48966 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.71098 -11.23469 -8.37186 -0.00000 -0.00000 0.43480 ------------------------------------------------------------------------------------- Total -5.96366 -6.01333 -3.33896 0.00000 0.00000 0.19441 in kB -2.47915 -2.49980 -1.38804 0.00000 0.00000 0.08082 external pressure = -2.12 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.614E+02 -.935E-12 0.133E+04 0.608E+02 0.161E-13 -.133E+04 0.643E+00 0.000E+00 -.134E+01 -.239E-04 0.253E-11 0.958E-04 -.473E+02 0.316E-11 0.868E+03 0.469E+02 0.443E-14 -.865E+03 0.407E+00 0.000E+00 -.316E+01 -.219E-02 0.100E-11 -.211E-02 0.890E+02 -.631E+02 0.676E+03 -.892E+02 0.627E+02 -.674E+03 0.121E+00 0.340E+00 -.250E+01 0.199E-02 0.594E-02 -.494E-02 0.890E+02 0.631E+02 0.676E+03 -.892E+02 -.627E+02 -.674E+03 0.121E+00 -.340E+00 -.250E+01 0.199E-02 -.594E-02 -.494E-02 -.878E+02 -.292E-11 0.776E+03 0.874E+02 0.298E-13 -.775E+03 0.391E+00 0.000E+00 -.637E+00 -.421E-02 -.140E-12 -.449E-02 -.596E+02 -.421E-11 0.135E+04 0.583E+02 -.355E-14 -.134E+04 0.128E+01 0.000E+00 -.252E+01 0.939E-03 -.224E-12 0.153E-02 -.553E+01 -.482E+02 0.135E+04 0.665E+01 0.487E+02 -.135E+04 -.103E+01 -.405E+00 -.304E+01 0.495E-04 -.317E-02 0.822E-03 -.553E+01 0.482E+02 0.135E+04 0.665E+01 -.487E+02 -.135E+04 -.103E+01 0.405E+00 -.304E+01 0.495E-04 0.317E-02 0.822E-03 -.584E+01 0.219E+02 0.231E+03 0.549E+01 -.212E+02 -.230E+03 0.357E+00 -.678E+00 -.111E+01 -.276E-03 0.161E-02 -.383E-03 -.584E+01 -.219E+02 0.231E+03 0.549E+01 0.212E+02 -.230E+03 0.357E+00 0.678E+00 -.111E+01 -.276E-03 -.161E-02 -.383E-03 -.134E+02 0.682E+01 -.129E+03 0.133E+02 -.620E+01 0.131E+03 0.585E-01 -.602E+00 -.195E+01 0.276E-03 -.601E-04 0.954E-04 -.134E+02 -.682E+01 -.129E+03 0.133E+02 0.620E+01 0.131E+03 0.585E-01 0.602E+00 -.195E+01 0.276E-03 0.601E-04 0.954E-04 0.105E+02 0.301E-12 -.154E+03 -.108E+02 -.258E-14 0.155E+03 0.321E+00 0.000E+00 -.141E+01 -.989E-03 -.559E-13 -.708E-03 0.478E+01 -.510E-12 -.138E+03 -.454E+01 0.509E-14 0.139E+03 -.239E+00 0.000E+00 -.129E+01 -.114E-02 -.149E-12 0.906E-04 -.733E+00 0.181E+02 -.153E+03 0.416E+00 -.180E+02 0.155E+03 0.304E+00 -.573E-01 -.186E+01 -.315E-03 0.129E-02 -.443E-03 -.733E+00 -.181E+02 -.153E+03 0.416E+00 0.180E+02 0.155E+03 0.304E+00 0.573E-01 -.186E+01 -.315E-03 -.129E-02 -.443E-03 0.555E+01 0.273E+02 0.800E+02 -.583E+01 -.293E+02 -.759E+02 0.441E+00 0.192E+01 -.417E+01 -.395E-02 0.486E-02 -.502E-02 0.555E+01 -.273E+02 0.800E+02 -.583E+01 0.293E+02 -.759E+02 0.441E+00 -.192E+01 -.417E+01 -.395E-02 -.486E-02 -.502E-02 -.200E+01 0.130E+02 0.104E+03 0.333E+01 -.135E+02 -.104E+03 -.125E+01 0.586E+00 -.480E+00 -.182E-02 0.929E-04 -.369E-02 -.200E+01 -.130E+02 0.104E+03 0.333E+01 0.135E+02 -.104E+03 -.125E+01 -.586E+00 -.480E+00 -.182E-02 -.929E-04 -.369E-02 0.223E+02 0.429E+02 -.859E+03 -.205E+02 -.435E+02 0.866E+03 -.183E+01 0.466E+00 -.700E+01 -.951E-04 0.421E-02 0.441E-02 0.223E+02 -.429E+02 -.859E+03 -.205E+02 0.435E+02 0.866E+03 -.183E+01 -.466E+00 -.700E+01 -.951E-04 -.421E-02 0.441E-02 -.745E+01 0.151E+02 -.847E+03 0.823E+01 -.138E+02 0.855E+03 -.729E+00 -.127E+01 -.774E+01 -.415E-02 -.252E-02 0.493E-02 -.745E+01 -.151E+02 -.847E+03 0.823E+01 0.138E+02 0.855E+03 -.729E+00 0.127E+01 -.774E+01 -.415E-02 0.252E-02 0.493E-02 0.129E+02 -.548E-11 0.864E+03 -.128E+02 0.939E-14 -.864E+03 -.169E+00 0.000E+00 0.123E+00 0.106E-02 0.552E-12 0.301E-03 -.676E+02 0.470E-11 0.291E+03 0.678E+02 -.930E-14 -.290E+03 -.192E+00 0.000E+00 -.768E+00 0.443E-03 -.205E-12 -.429E-02 -.488E+02 -.542E+02 0.622E+03 0.492E+02 0.545E+02 -.622E+03 -.334E+00 -.253E+00 -.696E+00 0.195E-03 0.201E-02 -.261E-02 -.488E+02 0.542E+02 0.622E+03 0.492E+02 -.545E+02 -.622E+03 -.334E+00 0.253E+00 -.696E+00 0.195E-03 -.201E-02 -.261E-02 0.144E+02 0.360E-12 0.100E+04 -.138E+02 0.204E-13 -.100E+04 -.586E+00 0.000E+00 0.548E+00 0.124E-02 -.129E-12 0.602E-03 0.269E+02 0.111E-11 0.110E+04 -.274E+02 0.102E-13 -.110E+04 0.561E+00 0.000E+00 0.630E+00 -.124E-02 -.614E-12 0.237E-02 0.478E+02 -.354E+02 0.110E+04 -.483E+02 0.358E+02 -.110E+04 0.537E+00 -.397E+00 0.100E+01 0.214E-03 -.266E-02 -.366E-03 0.478E+02 0.354E+02 0.110E+04 -.483E+02 -.358E+02 -.110E+04 0.537E+00 0.397E+00 0.100E+01 0.214E-03 0.266E-02 -.366E-03 -.136E+03 -.148E+03 -.145E+03 0.161E+03 0.177E+03 0.163E+03 -.250E+02 -.295E+02 -.179E+02 0.683E-02 0.102E-01 0.147E-02 -.136E+03 0.148E+03 -.145E+03 0.161E+03 -.177E+03 0.163E+03 -.250E+02 0.295E+02 -.179E+02 0.683E-02 -.102E-01 0.147E-02 -.127E+03 0.247E+03 -.255E+02 0.154E+03 -.283E+03 0.313E+02 -.268E+02 0.359E+02 -.577E+01 -.110E-02 0.217E-02 -.256E-02 -.127E+03 -.247E+03 -.255E+02 0.154E+03 0.283E+03 0.313E+02 -.268E+02 -.359E+02 -.577E+01 -.110E-02 -.217E-02 -.256E-02 0.238E+03 0.610E+02 -.130E+03 -.281E+03 -.675E+02 0.147E+03 0.427E+02 0.654E+01 -.162E+02 0.429E-02 0.463E-02 -.326E-02 0.238E+03 -.610E+02 -.130E+03 -.281E+03 0.675E+02 0.147E+03 0.427E+02 -.654E+01 -.162E+02 0.429E-02 -.463E-02 -.326E-02 -.928E+02 -.198E+03 -.865E+02 0.107E+03 0.236E+03 0.982E+02 -.146E+02 -.379E+02 -.118E+02 -.343E-02 0.976E-03 -.301E-02 -.928E+02 0.198E+03 -.865E+02 0.107E+03 -.236E+03 0.982E+02 -.146E+02 0.379E+02 -.118E+02 -.343E-02 -.976E-03 -.301E-02 -.674E+02 0.215E+03 -.715E+02 0.761E+02 -.255E+03 0.835E+02 -.878E+01 0.396E+02 -.121E+02 -.514E-02 -.557E-02 -.233E-02 -.674E+02 -.215E+03 -.715E+02 0.761E+02 0.255E+03 0.835E+02 -.878E+01 -.396E+02 -.121E+02 -.514E-02 0.557E-02 -.233E-02 0.204E+03 -.295E+02 0.854E+01 -.242E+03 0.404E+02 -.152E+01 0.378E+02 -.109E+02 -.705E+01 -.380E-02 -.877E-03 -.214E-02 0.204E+03 0.295E+02 0.854E+01 -.242E+03 -.404E+02 -.152E+01 0.378E+02 0.109E+02 -.705E+01 -.380E-02 0.877E-03 -.214E-02 0.153E+02 -.202E+02 0.613E+03 -.206E+02 0.308E+02 -.645E+03 0.518E+01 -.106E+02 0.328E+02 -.202E-02 0.211E-02 -.689E-02 0.153E+02 0.202E+02 0.613E+03 -.206E+02 -.308E+02 -.645E+03 0.518E+01 0.106E+02 0.328E+02 -.202E-02 -.211E-02 -.689E-02 -.659E+02 0.195E+02 0.651E+03 0.737E+02 -.187E+02 -.692E+03 -.781E+01 -.883E+00 0.413E+02 -.101E-03 0.268E-03 -.711E-02 -.659E+02 -.195E+02 0.651E+03 0.737E+02 0.187E+02 -.692E+03 -.781E+01 0.883E+00 0.413E+02 -.101E-03 -.268E-03 -.711E-02 0.130E+03 0.144E-11 -.162E+03 -.941E+02 -.563E-14 0.178E+03 -.361E+02 0.000E+00 -.165E+02 0.356E-02 -.615E-12 -.294E-02 -.369E+02 0.469E+02 0.625E+03 0.586E+02 -.287E+02 -.630E+03 -.217E+02 -.182E+02 0.495E+01 -.390E-03 0.162E-02 -.167E-02 -.369E+02 -.469E+02 0.625E+03 0.586E+02 0.287E+02 -.630E+03 -.217E+02 0.182E+02 0.495E+01 -.390E-03 -.162E-02 -.167E-02 -.187E+03 -.113E+03 -.220E+03 0.209E+03 0.110E+03 0.257E+03 -.220E+02 0.287E+01 -.368E+02 -.663E-03 0.246E-02 -.199E-02 -.187E+03 0.113E+03 -.220E+03 0.209E+03 -.110E+03 0.257E+03 -.220E+02 -.287E+01 -.368E+02 -.663E-03 -.246E-02 -.199E-02 -.229E+02 0.156E+03 -.296E+03 -.477E+01 -.147E+03 0.322E+03 0.278E+02 -.938E+01 -.253E+02 -.281E-02 0.989E-03 0.616E-03 -.229E+02 -.156E+03 -.296E+03 -.477E+01 0.147E+03 0.322E+03 0.278E+02 0.938E+01 -.253E+02 -.281E-02 -.989E-03 0.616E-03 0.472E+02 0.681E+02 0.542E+03 -.568E+02 -.431E+02 -.558E+03 0.969E+01 -.250E+02 0.161E+02 0.179E-02 0.186E-02 -.172E-02 0.472E+02 -.681E+02 0.542E+03 -.568E+02 0.431E+02 -.558E+03 0.969E+01 0.250E+02 0.161E+02 0.179E-02 -.186E-02 -.172E-02 0.733E+02 -.250E+03 -.655E+03 -.839E+02 0.285E+03 0.644E+03 0.107E+02 -.349E+02 0.111E+02 -.238E-02 0.303E-03 -.634E-04 0.733E+02 0.250E+03 -.655E+03 -.839E+02 -.285E+03 0.644E+03 0.107E+02 0.349E+02 0.111E+02 -.238E-02 -.303E-03 -.634E-04 0.133E+03 0.288E+03 -.746E+03 -.148E+03 -.322E+03 0.739E+03 0.159E+02 0.334E+02 0.647E+01 0.638E-04 0.517E-02 0.205E-02 0.133E+03 -.288E+03 -.746E+03 -.148E+03 0.322E+03 0.739E+03 0.159E+02 -.334E+02 0.647E+01 0.638E-04 -.517E-02 0.205E-02 -.260E+03 0.198E+02 -.650E+03 0.296E+03 -.144E+02 0.636E+03 -.361E+02 -.543E+01 0.139E+02 -.269E-02 0.270E-02 0.346E-02 -.260E+03 -.198E+02 -.650E+03 0.296E+03 0.144E+02 0.636E+03 -.361E+02 0.543E+01 0.139E+02 -.269E-02 -.270E-02 0.346E-02 0.183E+03 -.198E+03 -.726E+03 -.204E+03 0.226E+03 0.718E+03 0.210E+02 -.280E+02 0.812E+01 0.318E-02 -.193E-02 0.266E-02 0.183E+03 0.198E+03 -.726E+03 -.204E+03 -.226E+03 0.718E+03 0.210E+02 0.280E+02 0.812E+01 0.318E-02 0.193E-02 0.266E-02 0.135E+03 0.221E+03 -.660E+03 -.152E+03 -.247E+03 0.649E+03 0.171E+02 0.264E+02 0.112E+02 0.125E-02 0.294E-03 0.389E-02 0.135E+03 -.221E+03 -.660E+03 -.152E+03 0.247E+03 0.649E+03 0.171E+02 -.264E+02 0.112E+02 0.125E-02 -.294E-03 0.389E-02 -.280E+03 0.514E+02 -.747E+03 0.320E+03 -.585E+02 0.741E+03 -.397E+02 0.708E+01 0.540E+01 -.689E-03 -.813E-03 0.220E-02 -.280E+03 -.514E+02 -.747E+03 0.320E+03 0.585E+02 0.741E+03 -.397E+02 -.708E+01 0.540E+01 -.689E-03 0.813E-03 0.220E-02 -.172E+01 0.486E+02 -.125E+04 0.652E+01 -.478E+02 0.131E+04 -.481E+01 -.793E+00 -.532E+02 -.104E-03 0.387E-02 -.718E-03 -.172E+01 -.486E+02 -.125E+04 0.652E+01 0.478E+02 0.131E+04 -.481E+01 0.793E+00 -.532E+02 -.104E-03 -.387E-02 -.718E-03 0.314E+02 0.233E+02 -.125E+04 -.383E+02 -.248E+02 0.130E+04 0.690E+01 0.145E+01 -.537E+02 -.220E-02 -.215E-02 0.370E-02 0.314E+02 -.233E+02 -.125E+04 -.383E+02 0.248E+02 0.130E+04 0.690E+01 -.145E+01 -.537E+02 -.220E-02 0.215E-02 0.370E-02 -.132E+03 -.209E-11 -.606E+03 0.100E+03 0.225E-14 0.588E+03 0.313E+02 0.000E+00 0.185E+02 -.449E-02 -.573E-12 -.838E-02 0.141E+03 0.140E-11 -.260E+03 -.105E+03 -.388E-14 0.269E+03 -.354E+02 0.000E+00 -.856E+01 -.221E-02 -.997E-13 -.282E-02 -.144E+03 -.157E-11 -.570E+03 0.113E+03 -.239E-14 0.560E+03 0.309E+02 0.000E+00 0.104E+02 -.280E-02 -.310E-12 0.530E-02 -.292E+01 -.672E+02 0.902E+03 -.537E+01 0.997E+02 -.907E+03 0.829E+01 -.324E+02 0.551E+01 0.684E-03 -.337E-02 0.143E-02 -.292E+01 0.672E+02 0.902E+03 -.537E+01 -.997E+02 -.907E+03 0.829E+01 0.324E+02 0.551E+01 0.684E-03 0.337E-02 0.143E-02 0.125E+03 -.127E+03 -.577E+03 -.125E+03 0.126E+03 0.539E+03 -.176E+00 0.996E+00 0.383E+02 0.258E-02 0.348E-02 -.258E-02 0.125E+03 0.127E+03 -.577E+03 -.125E+03 -.126E+03 0.539E+03 -.176E+00 -.996E+00 0.383E+02 0.258E-02 -.348E-02 -.258E-02 0.102E+03 0.169E+03 -.537E+03 -.109E+03 -.171E+03 0.501E+03 0.691E+01 0.112E+01 0.356E+02 0.240E-02 0.113E-03 0.288E-02 0.102E+03 -.169E+03 -.537E+03 -.109E+03 0.171E+03 0.501E+03 0.691E+01 -.112E+01 0.356E+02 0.240E-02 -.113E-03 0.288E-02 0.139E+02 0.329E+01 0.868E+03 0.754E+01 0.629E+01 -.844E+03 -.215E+02 -.959E+01 -.235E+02 -.131E-02 -.295E-02 0.124E-02 0.139E+02 -.329E+01 0.868E+03 0.754E+01 -.629E+01 -.844E+03 -.215E+02 0.959E+01 -.235E+02 -.131E-02 0.295E-02 0.124E-02 0.637E+02 -.205E-11 0.278E+03 -.404E+02 -.409E-13 -.246E+03 -.231E+02 0.000E+00 -.321E+02 -.416E-02 -.869E-12 0.247E-03 -.132E+03 0.963E-12 -.941E+03 0.135E+03 -.106E-13 0.901E+03 -.286E+01 0.000E+00 0.401E+02 -.378E-02 0.960E-14 0.242E-02 0.400E+02 0.743E-13 0.894E+02 -.417E+02 0.372E-14 -.978E+02 0.164E+01 0.000E+00 0.835E+01 0.530E-03 -.622E-13 -.436E-04 0.912E+02 0.196E-12 -.880E+02 -.984E+02 -.227E-15 0.924E+02 0.719E+01 0.000E+00 -.445E+01 0.738E-03 -.113E-12 0.126E-04 0.529E+02 0.107E+02 0.150E+03 -.587E+02 -.110E+02 -.154E+03 0.573E+01 0.217E+00 0.384E+01 -.234E-03 0.631E-03 -.285E-04 0.529E+02 -.107E+02 0.150E+03 -.587E+02 0.110E+02 -.154E+03 0.573E+01 -.217E+00 0.384E+01 -.234E-03 -.631E-03 -.285E-04 -.185E+01 0.544E+02 0.313E+02 0.170E+01 -.597E+02 -.261E+02 0.128E+00 0.534E+01 -.514E+01 -.948E-04 0.544E-03 -.405E-03 -.185E+01 -.544E+02 0.313E+02 0.170E+01 0.597E+02 -.261E+02 0.128E+00 -.534E+01 -.514E+01 -.948E-04 -.544E-03 -.405E-03 -.425E+02 -.734E+01 0.733E+02 0.454E+02 0.575E+01 -.809E+02 -.284E+01 0.163E+01 0.754E+01 0.137E-03 0.166E-03 -.846E-03 -.425E+02 0.734E+01 0.733E+02 0.454E+02 -.575E+01 -.809E+02 -.284E+01 -.163E+01 0.754E+01 0.137E-03 -.166E-03 -.846E-03 0.196E+02 -.449E+02 -.174E+02 -.267E+02 0.483E+02 0.168E+02 0.703E+01 -.343E+01 0.557E+00 -.369E-03 0.217E-03 -.617E-03 0.196E+02 0.449E+02 -.174E+02 -.267E+02 -.483E+02 0.168E+02 0.703E+01 0.343E+01 0.557E+00 -.369E-03 -.217E-03 -.617E-03 -.652E+02 0.272E+02 -.610E+02 0.730E+02 -.262E+02 0.626E+02 -.786E+01 -.105E+01 -.157E+01 0.189E-03 0.192E-03 -.121E-03 -.652E+02 -.272E+02 -.610E+02 0.730E+02 0.262E+02 0.626E+02 -.786E+01 0.105E+01 -.157E+01 0.189E-03 -.192E-03 -.121E-03 -.302E+01 0.546E+02 0.507E+02 0.204E+01 -.588E+02 -.578E+02 0.102E+01 0.417E+01 0.706E+01 -.230E-03 0.485E-03 -.361E-03 -.302E+01 -.546E+02 0.507E+02 0.204E+01 0.588E+02 -.578E+02 0.102E+01 -.417E+01 0.706E+01 -.230E-03 -.485E-03 -.361E-03 0.930E+01 0.886E+02 0.982E+02 -.943E+01 -.966E+02 -.995E+02 0.149E+00 0.786E+01 0.133E+01 0.305E-03 0.244E-03 -.119E-03 0.930E+01 -.886E+02 0.982E+02 -.943E+01 0.966E+02 -.995E+02 0.149E+00 -.786E+01 0.133E+01 0.305E-03 -.244E-03 -.119E-03 -.152E+02 0.312E+01 0.133E+02 0.187E+02 -.199E+01 -.723E+01 -.346E+01 -.116E+01 -.605E+01 0.322E-03 0.775E-04 -.481E-03 -.152E+02 -.312E+01 0.133E+02 0.187E+02 0.199E+01 -.723E+01 -.346E+01 0.116E+01 -.605E+01 0.322E-03 -.775E-04 -.481E-03 -.347E+02 0.111E-11 -.220E+03 0.355E+02 0.179E-14 0.228E+03 -.700E+00 0.000E+00 -.843E+01 -.767E-03 -.511E-13 0.750E-03 -.957E+02 0.129E-12 -.594E+02 0.104E+03 0.498E-14 0.559E+02 -.783E+01 0.000E+00 0.349E+01 -.951E-03 -.514E-13 -.458E-04 0.442E+02 -.797E-13 0.530E+02 -.470E+02 -.197E-14 -.607E+02 0.271E+01 0.000E+00 0.764E+01 0.183E-03 -.633E-13 -.669E-03 -.394E+02 -.296E-12 -.180E+03 0.405E+02 -.532E-14 0.187E+03 -.106E+01 0.000E+00 -.705E+01 -.211E-03 -.358E-13 0.113E-02 0.936E+02 -.297E-12 -.115E+03 -.100E+03 -.562E-14 0.120E+03 0.668E+01 0.000E+00 -.523E+01 0.483E-03 -.668E-13 -.566E-03 -.105E+03 -.140E-12 -.515E+02 0.112E+03 0.314E-14 0.478E+02 -.761E+01 0.000E+00 0.376E+01 0.432E-04 -.442E-13 0.206E-03 -.510E+02 0.219E+02 0.971E+02 0.561E+02 -.243E+02 -.933E+02 -.511E+01 0.237E+01 -.379E+01 -.177E-03 -.471E-03 -.162E-04 -.510E+02 -.219E+02 0.971E+02 0.561E+02 0.243E+02 -.933E+02 -.511E+01 -.237E+01 -.379E+01 -.177E-03 0.471E-03 -.162E-04 0.197E+02 0.486E+02 0.194E+03 -.218E+02 -.547E+02 -.198E+03 0.211E+01 0.609E+01 0.402E+01 -.153E-03 -.540E-03 0.195E-03 0.197E+02 -.486E+02 0.194E+03 -.218E+02 0.547E+02 -.198E+03 0.211E+01 -.609E+01 0.402E+01 -.153E-03 0.540E-03 0.195E-03 0.626E+02 -.185E+02 -.168E+03 -.692E+02 0.167E+02 0.173E+03 0.660E+01 0.181E+01 -.453E+01 0.136E-03 0.541E-03 0.279E-03 0.626E+02 0.185E+02 -.168E+03 -.692E+02 -.167E+02 0.173E+03 0.660E+01 -.181E+01 -.453E+01 0.136E-03 -.541E-03 0.279E-03 -.977E+01 -.458E+02 -.162E+03 0.155E+02 0.492E+02 0.166E+03 -.580E+01 -.337E+01 -.373E+01 -.604E-04 0.693E-03 -.669E-04 -.977E+01 0.458E+02 -.162E+03 0.155E+02 -.492E+02 0.166E+03 -.580E+01 0.337E+01 -.373E+01 -.604E-04 -.693E-03 -.669E-04 0.458E+02 0.167E+02 -.187E+03 -.506E+02 -.141E+02 0.193E+03 0.472E+01 -.262E+01 -.614E+01 0.660E-03 -.113E-03 0.774E-03 0.458E+02 -.167E+02 -.187E+03 -.506E+02 0.141E+02 0.193E+03 0.472E+01 0.262E+01 -.614E+01 0.660E-03 0.113E-03 0.774E-03 -.112E+02 0.505E+02 -.134E+03 0.168E+02 -.536E+02 0.137E+03 -.559E+01 0.317E+01 -.230E+01 0.568E-03 -.468E-03 0.667E-03 -.112E+02 -.505E+02 -.134E+03 0.168E+02 0.536E+02 0.137E+03 -.559E+01 -.317E+01 -.230E+01 0.568E-03 0.468E-03 0.667E-03 0.181E+02 0.690E+02 0.167E+03 -.194E+02 -.766E+02 -.169E+03 0.131E+01 0.754E+01 0.163E+01 -.453E-04 -.688E-03 0.235E-03 0.181E+02 -.690E+02 0.167E+03 -.194E+02 0.766E+02 -.169E+03 0.131E+01 -.754E+01 0.163E+01 -.453E-04 0.688E-03 0.235E-03 0.462E+02 -.377E+02 0.198E+03 -.507E+02 0.426E+02 -.203E+03 0.446E+01 -.491E+01 0.435E+01 0.371E-04 -.676E-03 0.233E-03 0.462E+02 0.377E+02 0.198E+03 -.507E+02 -.426E+02 -.203E+03 0.446E+01 0.491E+01 0.435E+01 0.371E-04 0.676E-03 0.233E-03 -.167E+02 0.552E-12 0.146E+03 0.194E+02 0.200E-14 -.153E+03 -.277E+01 0.000E+00 0.675E+01 0.251E-03 -.856E-13 -.419E-03 0.620E+02 0.542E-12 -.208E+03 -.694E+02 -.205E-15 0.212E+03 0.734E+01 0.000E+00 -.420E+01 0.113E-03 0.173E-13 0.489E-03 0.855E+02 0.389E-12 0.525E+02 -.939E+02 -.300E-14 -.531E+02 0.828E+01 0.000E+00 0.565E+00 0.639E-03 -.123E-12 -.454E-03 -.823E+02 0.570E-12 -.207E+03 0.887E+02 -.119E-14 0.212E+03 -.651E+01 0.000E+00 -.538E+01 -.142E-03 -.331E-14 0.631E-03 ----------------------------------------------------------------------------------------------- 0.653E+02 0.188E-10 0.132E+03 0.152E-11 0.211E-12 -.333E-11 -.653E+02 0.000E+00 -.132E+03 -.444E-01 0.767E-11 -.484E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.92899 8.02780 1.57856 0.002953 0.000000 0.007033 4.44903 8.02780 4.11058 0.006407 0.000000 -0.010023 5.59558 13.18567 4.55096 -0.003410 0.003192 -0.005263 5.59558 2.86993 4.55096 -0.003410 -0.003192 -0.005263 0.03821 0.00000 4.20001 0.003414 0.000000 -0.001966 3.42190 0.00000 1.33889 -0.002267 0.000000 0.001278 2.87715 4.95169 2.19472 -0.003043 0.003893 0.001914 2.87715 11.10391 2.19472 -0.003043 -0.003893 0.001914 8.88231 12.19417 3.26679 0.003020 -0.017277 -0.009617 8.88231 3.86143 3.26679 0.003020 0.017277 -0.009617 1.39134 12.18130 7.97632 -0.009465 0.007707 -0.010037 1.39134 3.87430 7.97632 -0.009465 -0.007707 -0.010037 8.39986 0.00000 8.22854 -0.003028 0.000000 0.014549 3.47028 8.02780 8.00181 0.001847 0.000000 -0.006575 6.14263 11.81212 8.21558 -0.004955 -0.007259 0.000771 6.14263 4.24348 8.21558 -0.004955 0.007259 0.000771 8.52679 13.36897 6.15255 0.140296 -0.098657 0.019288 8.52679 2.68663 6.15255 0.140296 0.098657 0.019288 3.78917 10.75355 5.96467 0.067392 0.039375 0.060107 3.78917 5.30205 5.96467 0.067392 -0.039375 0.060107 8.52262 13.28131 9.88853 0.010479 -0.044744 -0.127995 8.52262 2.77429 9.88853 0.010479 0.044744 -0.127995 3.54615 10.75712 9.83020 0.084203 0.043691 -0.063953 3.54615 5.29848 9.83020 0.084203 -0.043691 -0.063953 1.37086 8.02780 2.80162 -0.001260 0.000000 -0.002112 7.54275 8.02780 4.89071 0.001881 0.000000 0.000197 2.77806 14.11818 3.69031 -0.002172 -0.001137 -0.000252 2.77806 1.93742 3.69031 -0.002172 0.001137 -0.000252 6.45651 0.00000 1.98573 0.004352 0.000000 -0.005725 0.41944 0.00000 1.01465 -0.001606 0.000000 0.006644 5.68948 5.70575 1.19341 0.005269 -0.001062 -0.011693 5.68948 10.34985 1.19341 0.005269 0.001062 -0.011693 4.73519 11.69311 6.61102 -0.065985 -0.054580 -0.054555 4.73519 4.36249 6.61102 -0.065985 0.054580 -0.054555 9.48436 12.28547 6.43423 -0.061617 0.055899 -0.022948 9.48436 3.77013 6.43423 -0.061617 -0.055899 -0.022948 7.18520 13.07823 6.65577 -0.061793 -0.002906 0.022490 7.18520 2.97737 6.65577 -0.061793 0.002906 0.022490 9.04243 14.68816 6.61249 -0.008791 0.015387 -0.006909 9.04243 1.36744 6.61249 -0.008791 -0.015387 -0.006909 4.00375 9.36791 6.44024 -0.022267 0.015986 -0.026350 4.00375 6.68769 6.44024 -0.022267 -0.015986 -0.026350 2.37232 11.19569 6.21530 0.001454 0.003304 -0.008430 2.37232 4.85991 6.21530 0.001454 -0.003304 -0.008430 8.42115 13.50350 4.62425 -0.024450 0.004225 -0.001446 8.42115 2.55210 4.62425 -0.024450 -0.004225 -0.001446 4.03358 10.77339 4.48456 0.000251 -0.002315 -0.007226 4.03358 5.28221 4.48456 0.000251 0.002315 -0.007226 1.51189 8.02780 7.09482 -0.007689 0.000000 0.065429 7.78525 10.52457 3.22944 0.023786 0.002697 -0.020352 7.78525 5.53103 3.22944 0.023786 -0.002697 -0.020352 2.09665 14.00512 7.09777 0.010339 0.022632 -0.007396 2.09665 2.05048 7.09777 0.010339 -0.022632 -0.007396 7.27666 10.16113 7.46062 0.058519 -0.022976 0.025468 7.27666 5.89447 7.46062 0.058519 0.022976 0.025468 0.80615 11.00164 4.01324 -0.001249 0.002030 -0.012471 0.80615 5.05396 4.01324 -0.001249 -0.002030 -0.012471 2.94150 11.99211 9.19565 0.012022 -0.017643 -0.001954 2.94150 4.06349 9.19565 0.012022 0.017643 -0.001954 7.74871 12.06669 9.41222 0.004255 0.024051 0.028612 7.74871 3.98891 9.41222 0.004255 -0.024051 0.028612 0.23828 13.25385 9.18472 -0.015184 -0.009735 0.027524 0.23828 2.80175 9.18472 -0.015184 0.009735 0.027524 7.76731 14.50740 9.37734 0.002956 0.016252 0.001474 7.76731 1.54820 9.37734 0.002956 -0.016252 0.001474 2.83291 9.56660 9.15907 -0.004676 -0.018844 -0.017089 2.83291 6.48900 9.15907 -0.004676 0.018844 -0.017089 4.98064 10.71735 9.42092 -0.034565 -0.006036 0.019139 4.98064 5.33825 9.42092 -0.034565 0.006036 0.019139 8.65064 13.31289 11.32034 0.002249 0.004668 0.106575 8.65064 2.74271 11.32034 0.002249 -0.004668 0.106575 3.36172 10.71843 11.25381 0.000562 0.005018 0.033232 3.36172 5.33717 11.25381 0.000562 -0.005018 0.033232 5.35967 8.02780 8.75538 -0.040948 0.000000 0.129402 6.51935 0.00000 7.33242 0.028351 0.000000 -0.015558 0.75532 0.00000 8.80636 0.002739 0.000000 -0.016407 0.59866 2.95655 2.00363 -0.012534 0.005371 -0.009990 0.59866 13.09905 2.00363 -0.012534 -0.005371 -0.009990 5.27842 13.64061 8.75470 -0.016957 -0.007034 0.004341 5.27842 2.41499 8.75470 -0.016957 0.007034 0.004341 0.40560 10.38527 8.60115 0.031282 -0.018195 -0.001743 0.40560 5.67033 8.60115 0.031282 0.018195 -0.001743 7.31048 3.10236 2.04926 0.001056 -0.017424 0.014520 7.31048 12.95324 2.04926 0.001056 0.017424 0.014520 5.36399 0.00000 4.81121 0.087750 0.000000 -0.027177 1.03788 0.00000 11.39166 0.010669 0.000000 0.091835 1.30214 8.02780 6.14966 -0.016023 0.000000 -0.036323 0.67069 8.02780 7.58299 0.031347 0.000000 -0.004406 6.94466 10.47520 2.67210 -0.011317 -0.003774 0.002454 6.94466 5.58040 2.67210 -0.011317 0.003774 0.002454 7.75263 9.79707 3.91092 -0.000859 -0.011646 0.015349 7.75263 6.25853 3.91092 -0.000859 0.011646 0.015349 2.40931 13.81980 6.19012 -0.008307 0.002346 0.012997 2.40931 2.23580 6.19012 -0.008307 -0.002346 0.012997 1.21072 14.43345 6.99131 -0.004082 0.002745 0.002000 1.21072 1.62215 6.99131 -0.004082 -0.002745 0.002000 8.24116 10.27609 7.62512 -0.049959 -0.004702 0.005749 8.24116 5.77951 7.62512 -0.049959 0.004702 0.005749 7.17948 9.67375 6.62124 0.008882 0.014532 0.011270 7.17948 6.38185 6.62124 0.008882 -0.014532 0.011270 0.79335 10.02887 3.85827 0.002108 -0.007861 0.001217 0.79335 6.02673 3.85827 0.002108 0.007861 0.001217 1.31042 11.14616 4.87939 0.002846 -0.000794 0.006041 1.31042 4.90944 4.87939 0.002846 0.000794 0.006041 5.46190 8.02780 9.72381 -0.017812 0.000000 -0.129009 6.24973 8.02780 8.37572 0.039814 0.000000 -0.039020 6.17572 0.00000 6.41435 -0.007072 0.000000 -0.000968 0.92212 0.00000 9.79878 0.009669 0.000000 0.029652 5.74356 0.00000 7.91621 -0.026730 0.000000 0.014855 1.62599 0.00000 8.38161 -0.019254 0.000000 0.016475 1.35896 2.59597 2.56807 0.009368 -0.008457 0.012500 1.35896 13.45963 2.56807 0.009368 0.008457 0.012500 0.32554 2.14843 1.48685 0.001107 0.001099 0.004967 0.32554 13.90717 1.48685 0.001107 -0.001099 0.004967 4.50770 13.43365 9.32514 0.022761 -0.000330 -0.029104 4.50770 2.62195 9.32514 0.022761 0.000330 -0.029104 6.01357 14.07227 9.26751 -0.000938 -0.000381 -0.003266 6.01357 1.98333 9.26751 -0.000938 0.000381 -0.003266 9.45839 10.69250 9.35536 -0.004408 0.008275 0.016842 9.45839 5.36310 9.35536 -0.004408 -0.008275 0.016842 1.23527 9.92319 8.96405 -0.017500 0.006149 -0.002812 1.23527 6.13241 8.96405 -0.017500 -0.006149 -0.002812 7.12852 2.15450 1.82725 -0.000863 0.009560 0.005454 7.12852 13.90110 1.82725 -0.000863 -0.009560 0.005454 6.74585 3.69544 1.49890 -0.014364 0.011946 -0.008861 6.74585 12.36016 1.49890 -0.014364 -0.011946 -0.008861 5.71771 0.00000 3.87556 -0.017731 0.000000 0.037541 0.20799 0.00000 11.89909 0.018116 0.000000 -0.036430 4.39220 0.00000 4.72317 -0.086834 0.000000 -0.006206 1.77068 0.00000 12.02760 -0.082559 0.000000 -0.058158 ----------------------------------------------------------------------------------- total drift: -0.044095 0.000000 -0.015982 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4479773157 eV energy without entropy= -680.4479773157 energy(sigma->0) = -680.44797732 d Force =-0.8637460E-04[-0.313E-02, 0.296E-02] d Energy =-0.1046459E-03 0.183E-04 d Force = 0.2651157E+01[ 0.265E+01, 0.266E+01] d Ewald = 0.2651146E+01 0.110E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: 0.000105 1 .order 0.000086 -0.002961 0.003133 (g-gl).g = 0.296E-02 g.g = 0.296E-02 gl.gl = 0.000E+00 g(Force) = 0.296E-02 g(Stress)= 0.000E+00 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.48583 (harmonic = 0.48583) maximal distance =0.00090103 next E = -680.448801 (d E = -0.00072) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.7320925E-03 (-0.1616561E-01) number of electron 559.9999985 magnetization augmentation part 34.9574070 magnetization free energy = -0.670914355088E+03 energy without entropy= -0.670914355088E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.3292913E-03 (-0.4656953E-03) number of electron 559.9999985 magnetization augmentation part 34.9571701 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0878 1.0878 free energy = -0.670914684379E+03 energy without entropy= -0.670914684379E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.6017180E-04 (-0.1984748E-04) number of electron 559.9999985 magnetization augmentation part 34.9572997 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3934 1.0497 1.7372 free energy = -0.670914624207E+03 energy without entropy= -0.670914624207E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1120130E-04 (-0.9778744E-05) number of electron 559.9999985 magnetization augmentation part 34.9573630 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3853 2.1585 0.9987 0.9987 free energy = -0.670914613006E+03 energy without entropy= -0.670914613006E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.8849020E-07 (-0.1248311E-05) number of electron 559.9999985 magnetization augmentation part 34.9573630 magnetization free energy = -0.670914612918E+03 energy without entropy= -0.670914612918E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1150 2 -39.8183 3 -39.5856 4 -39.5856 5 -39.9082 6 -40.5856 7 -40.5013 8 -40.5013 9 -44.2077 10 -44.2077 11 -42.3696 12 -42.3696 13 -42.3324 14 -42.3871 15 -42.3174 16 -42.3174 17 -99.0596 18 -99.0596 19 -98.7436 20 -98.7436 21 -97.1134 22 -97.1134 23 -97.1883 24 -97.1883 25 -98.1853 26 -98.3752 27 -98.1993 28 -98.1993 29 -98.1042 30 -97.5059 31 -98.1429 32 -98.1429 33 -78.2779 34 -78.2779 35 -78.5078 36 -78.5078 37 -78.5028 38 -78.5028 39 -78.6761 40 -78.6761 41 -78.2909 42 -78.2909 43 -78.4276 44 -78.4276 45 -78.9608 46 -78.9608 47 -78.2721 48 -78.2721 49 -79.3682 50 -80.2962 51 -80.2962 52 -78.9103 53 -78.9103 54 -79.0240 55 -79.0240 56 -80.0024 57 -80.0024 58 -76.9863 59 -76.9863 60 -76.8975 61 -76.8975 62 -76.8342 63 -76.8342 64 -77.0048 65 -77.0048 66 -77.1749 67 -77.1749 68 -76.9012 69 -76.9012 70 -76.2008 71 -76.2008 72 -76.2632 73 -76.2632 74 -78.5532 75 -78.6129 76 -77.9928 77 -80.2178 78 -80.2178 79 -78.1456 80 -78.1456 81 -78.5112 82 -78.5112 83 -80.3633 84 -80.3633 85 -79.5563 86 -77.9534 87 -43.4376 88 -43.1926 89 -43.3073 90 -43.3073 91 -43.5483 92 -43.5483 93 -42.7762 94 -42.7762 95 -42.4170 96 -42.4170 97 -42.4539 98 -42.4539 99 -42.8995 100 -42.8995 101 -43.6490 102 -43.6490 103 -42.6742 104 -42.6742 105 -42.3555 106 -42.5348 107 -42.3240 108 -40.8965 109 -42.5577 110 -42.2816 111 -43.2361 112 -43.2361 113 -43.4073 114 -43.4073 115 -41.7587 116 -41.7587 117 -41.4103 118 -41.4103 119 -42.1217 120 -42.1217 121 -41.3537 122 -41.3537 123 -43.6704 124 -43.6704 125 -43.8114 126 -43.8114 127 -42.8877 128 -41.7511 129 -43.4474 130 -42.0243 E-fermi : -2.6361 XC(G=0): -3.8771 alpha+bet : -3.0568 Fermi energy: -2.6361299858 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8150 2.00000 2 -33.3006 2.00000 3 -33.2238 2.00000 4 -33.2237 2.00000 5 -32.6249 2.00000 6 -32.5465 2.00000 7 -32.3284 2.00000 8 -32.3280 2.00000 9 -27.4886 2.00000 10 -27.4810 2.00000 11 -27.1045 2.00000 12 -27.0972 2.00000 13 -25.5436 2.00000 14 -25.5371 2.00000 15 -25.4641 2.00000 16 -25.4586 2.00000 17 -24.9994 2.00000 18 -24.9976 2.00000 19 -24.7922 2.00000 20 -24.7893 2.00000 21 -24.7604 2.00000 22 -24.7584 2.00000 23 -24.5219 2.00000 24 -24.5202 2.00000 25 -24.2318 2.00000 26 -24.0840 2.00000 27 -23.7329 2.00000 28 -23.7041 2.00000 29 -23.6921 2.00000 30 -23.6780 2.00000 31 -23.3773 2.00000 32 -23.3402 2.00000 33 -23.3222 2.00000 34 -23.2846 2.00000 35 -23.2791 2.00000 36 -23.2697 2.00000 37 -23.1807 2.00000 38 -23.1669 2.00000 39 -23.0725 2.00000 40 -23.0664 2.00000 41 -23.0194 2.00000 42 -22.9600 2.00000 43 -22.9127 2.00000 44 -22.9015 2.00000 45 -22.8518 2.00000 46 -22.7757 2.00000 47 -22.7699 2.00000 48 -22.7504 2.00000 49 -22.7426 2.00000 50 -22.4220 2.00000 51 -21.4631 2.00000 52 -21.4507 2.00000 53 -21.3989 2.00000 54 -21.3937 2.00000 55 -21.3510 2.00000 56 -21.3420 2.00000 57 -21.3201 2.00000 58 -21.2967 2.00000 59 -21.2786 2.00000 60 -21.2620 2.00000 61 -21.2540 2.00000 62 -21.2428 2.00000 63 -18.0105 2.00000 64 -17.9005 2.00000 65 -17.8325 2.00000 66 -17.7976 2.00000 67 -17.7838 2.00000 68 -17.6837 2.00000 69 -17.6702 2.00000 70 -17.3245 2.00000 71 -17.2558 2.00000 72 -17.1739 2.00000 73 -17.1632 2.00000 74 -16.8298 2.00000 75 -16.7851 2.00000 76 -16.7665 2.00000 77 -16.7408 2.00000 78 -16.7262 2.00000 79 -16.7173 2.00000 80 -16.6514 2.00000 81 -16.6498 2.00000 82 -16.5377 2.00000 83 -16.1521 2.00000 84 -16.1422 2.00000 85 -16.0839 2.00000 86 -16.0551 2.00000 87 -16.0466 2.00000 88 -16.0271 2.00000 89 -15.8904 2.00000 90 -15.8737 2.00000 91 -15.8515 2.00000 92 -15.8450 2.00000 93 -15.8315 2.00000 94 -15.8257 2.00000 95 -13.4573 2.00000 96 -13.2997 2.00000 97 -13.1988 2.00000 98 -13.1157 2.00000 99 -12.9957 2.00000 100 -12.8263 2.00000 101 -12.6527 2.00000 102 -12.5537 2.00000 103 -12.4169 2.00000 104 -12.3667 2.00000 105 -12.2437 2.00000 106 -12.2346 2.00000 107 -12.1606 2.00000 108 -12.0214 2.00000 109 -11.8485 2.00000 110 -11.8347 2.00000 111 -11.7246 2.00000 112 -11.6511 2.00000 113 -11.6505 2.00000 114 -11.5943 2.00000 115 -11.5363 2.00000 116 -11.3520 2.00000 117 -11.3121 2.00000 118 -11.1803 2.00000 119 -11.0820 2.00000 120 -11.0140 2.00000 121 -10.9540 2.00000 122 -10.9437 2.00000 123 -10.8787 2.00000 124 -10.8356 2.00000 125 -10.7391 2.00000 126 -10.7377 2.00000 127 -10.6948 2.00000 128 -10.6495 2.00000 129 -10.5924 2.00000 130 -10.5884 2.00000 131 -10.4886 2.00000 132 -10.4143 2.00000 133 -10.3882 2.00000 134 -10.2136 2.00000 135 -10.1784 2.00000 136 -10.0939 2.00000 137 -10.0789 2.00000 138 -10.0551 2.00000 139 -9.9643 2.00000 140 -9.9504 2.00000 141 -9.6982 2.00000 142 -9.6581 2.00000 143 -9.5179 2.00000 144 -9.4240 2.00000 145 -9.3641 2.00000 146 -9.3634 2.00000 147 -9.3521 2.00000 148 -9.2650 2.00000 149 -9.2238 2.00000 150 -8.9631 2.00000 151 -8.9571 2.00000 152 -8.8979 2.00000 153 -8.8849 2.00000 154 -8.6783 2.00000 155 -8.4063 2.00000 156 -8.3704 2.00000 157 -8.3597 2.00000 158 -8.3106 2.00000 159 -8.2115 2.00000 160 -8.1509 2.00000 161 -8.0367 2.00000 162 -8.0007 2.00000 163 -7.9516 2.00000 164 -7.8881 2.00000 165 -7.8839 2.00000 166 -7.8251 2.00000 167 -7.8023 2.00000 168 -7.7645 2.00000 169 -7.7225 2.00000 170 -7.6465 2.00000 171 -7.6401 2.00000 172 -7.5723 2.00000 173 -7.4961 2.00000 174 -7.4526 2.00000 175 -7.4464 2.00000 176 -7.3312 2.00000 177 -7.3211 2.00000 178 -7.2772 2.00000 179 -7.2764 2.00000 180 -7.2434 2.00000 181 -7.2117 2.00000 182 -7.2040 2.00000 183 -7.1689 2.00000 184 -7.1012 2.00000 185 -7.0757 2.00000 186 -7.0595 2.00000 187 -6.9871 2.00000 188 -6.9703 2.00000 189 -6.9249 2.00000 190 -6.9057 2.00000 191 -6.8990 2.00000 192 -6.8360 2.00000 193 -6.7605 2.00000 194 -6.7124 2.00000 195 -6.6879 2.00000 196 -6.6523 2.00000 197 -6.6186 2.00000 198 -6.5479 2.00000 199 -6.4451 2.00000 200 -6.4216 2.00000 201 -6.4105 2.00000 202 -6.3457 2.00000 203 -6.2291 2.00000 204 -6.2265 2.00000 205 -6.2109 2.00000 206 -6.1272 2.00000 207 -6.1255 2.00000 208 -6.0931 2.00000 209 -6.0795 2.00000 210 -6.0706 2.00000 211 -6.0464 2.00000 212 -6.0354 2.00000 213 -6.0222 2.00000 214 -6.0043 2.00000 215 -6.0032 2.00000 216 -5.9873 2.00000 217 -5.9641 2.00000 218 -5.9364 2.00000 219 -5.9265 2.00000 220 -5.8915 2.00000 221 -5.8866 2.00000 222 -5.8719 2.00000 223 -5.8243 2.00000 224 -5.8219 2.00000 225 -5.7923 2.00000 226 -5.7764 2.00000 227 -5.7747 2.00000 228 -5.7106 2.00000 229 -5.7081 2.00000 230 -5.6779 2.00000 231 -5.6525 2.00000 232 -5.6394 2.00000 233 -5.6267 2.00000 234 -5.5234 2.00000 235 -5.5003 2.00000 236 -5.4661 2.00000 237 -5.3841 2.00000 238 -5.3026 2.00000 239 -5.2791 2.00000 240 -5.2527 2.00000 241 -5.1980 2.00000 242 -5.1645 2.00000 243 -5.1373 2.00000 244 -5.1364 2.00000 245 -5.1257 2.00000 246 -5.0911 2.00000 247 -5.0892 2.00000 248 -5.0727 2.00000 249 -5.0510 2.00000 250 -5.0359 2.00000 251 -5.0171 2.00000 252 -5.0028 2.00000 253 -4.9903 2.00000 254 -4.9839 2.00000 255 -4.9503 2.00000 256 -4.9082 2.00000 257 -4.8781 2.00000 258 -4.8308 2.00000 259 -4.8022 2.00000 260 -4.7992 2.00000 261 -4.7861 2.00000 262 -4.7402 2.00000 263 -4.7316 2.00000 264 -4.7055 2.00000 265 -4.6835 2.00000 266 -4.5781 2.00000 267 -4.4771 2.00000 268 -4.3673 2.00000 269 -3.8779 2.00000 270 -3.7043 2.00000 271 -3.6160 2.00000 272 -3.4724 2.00000 273 -3.1216 2.00000 274 -3.0701 2.00000 275 -3.0670 2.00000 276 -3.0385 2.00000 277 -3.0352 2.00000 278 -2.9561 2.00000 279 -2.9211 2.00000 280 -2.9054 2.00000 281 -0.5682 0.00000 282 0.2159 0.00000 283 0.2530 0.00000 284 0.7051 0.00000 285 1.1273 0.00000 286 1.1667 0.00000 287 1.1971 0.00000 288 1.3564 0.00000 289 1.4594 0.00000 290 1.5593 0.00000 291 1.7209 0.00000 292 1.7572 0.00000 293 1.8088 0.00000 294 1.8551 0.00000 295 1.9763 0.00000 296 2.0310 0.00000 297 2.0834 0.00000 298 2.1795 0.00000 299 2.2406 0.00000 300 2.2471 0.00000 301 2.3358 0.00000 302 2.3837 0.00000 303 2.4408 0.00000 304 2.4705 0.00000 305 2.5742 0.00000 306 2.6399 0.00000 307 2.7075 0.00000 308 2.7780 0.00000 309 2.7907 0.00000 310 2.8151 0.00000 311 2.8537 0.00000 312 2.8659 0.00000 313 2.9116 0.00000 314 2.9633 0.00000 315 3.0508 0.00000 316 3.0580 0.00000 317 3.1378 0.00000 318 3.1591 0.00000 319 3.1733 0.00000 320 3.1984 0.00000 321 3.2845 0.00000 322 3.2861 0.00000 323 3.3382 0.00000 324 3.3753 0.00000 325 3.4291 0.00000 326 3.4322 0.00000 327 3.4969 0.00000 328 3.4986 0.00000 329 3.5592 0.00000 330 3.5608 0.00000 331 3.6139 0.00000 332 3.6646 0.00000 333 3.6655 0.00000 334 3.7156 0.00000 335 3.7268 0.00000 336 3.7447 0.00000 337 3.7814 0.00000 338 3.8181 0.00000 339 3.8760 0.00000 340 3.8922 0.00000 341 3.9183 0.00000 342 3.9333 0.00000 343 3.9935 0.00000 344 4.0152 0.00000 345 4.0322 0.00000 346 4.0505 0.00000 347 4.0559 0.00000 348 4.0880 0.00000 349 4.1125 0.00000 350 4.1287 0.00000 351 4.1877 0.00000 352 4.2331 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8150 2.00000 2 -33.3006 2.00000 3 -33.2238 2.00000 4 -33.2237 2.00000 5 -32.6249 2.00000 6 -32.5465 2.00000 7 -32.3284 2.00000 8 -32.3280 2.00000 9 -27.4886 2.00000 10 -27.4809 2.00000 11 -27.1047 2.00000 12 -27.0973 2.00000 13 -25.5426 2.00000 14 -25.5361 2.00000 15 -25.4652 2.00000 16 -25.4596 2.00000 17 -24.9995 2.00000 18 -24.9976 2.00000 19 -24.7922 2.00000 20 -24.7893 2.00000 21 -24.7605 2.00000 22 -24.7586 2.00000 23 -24.5216 2.00000 24 -24.5198 2.00000 25 -24.2318 2.00000 26 -24.0841 2.00000 27 -23.7320 2.00000 28 -23.7031 2.00000 29 -23.6947 2.00000 30 -23.6802 2.00000 31 -23.3767 2.00000 32 -23.3388 2.00000 33 -23.3202 2.00000 34 -23.2846 2.00000 35 -23.2756 2.00000 36 -23.2722 2.00000 37 -23.1809 2.00000 38 -23.1672 2.00000 39 -23.0701 2.00000 40 -23.0649 2.00000 41 -23.0190 2.00000 42 -22.9609 2.00000 43 -22.9157 2.00000 44 -22.9036 2.00000 45 -22.8517 2.00000 46 -22.7751 2.00000 47 -22.7691 2.00000 48 -22.7513 2.00000 49 -22.7434 2.00000 50 -22.4220 2.00000 51 -21.4593 2.00000 52 -21.4473 2.00000 53 -21.3854 2.00000 54 -21.3835 2.00000 55 -21.3592 2.00000 56 -21.3471 2.00000 57 -21.3272 2.00000 58 -21.3028 2.00000 59 -21.2793 2.00000 60 -21.2638 2.00000 61 -21.2554 2.00000 62 -21.2435 2.00000 63 -18.0140 2.00000 64 -17.9006 2.00000 65 -17.8328 2.00000 66 -17.7912 2.00000 67 -17.7841 2.00000 68 -17.6926 2.00000 69 -17.6777 2.00000 70 -17.3239 2.00000 71 -17.2555 2.00000 72 -17.1619 2.00000 73 -17.1430 2.00000 74 -16.8298 2.00000 75 -16.7848 2.00000 76 -16.7664 2.00000 77 -16.7402 2.00000 78 -16.7264 2.00000 79 -16.7189 2.00000 80 -16.6502 2.00000 81 -16.6492 2.00000 82 -16.5582 2.00000 83 -16.1511 2.00000 84 -16.1430 2.00000 85 -16.0841 2.00000 86 -16.0566 2.00000 87 -16.0473 2.00000 88 -16.0270 2.00000 89 -15.8895 2.00000 90 -15.8742 2.00000 91 -15.8514 2.00000 92 -15.8431 2.00000 93 -15.8321 2.00000 94 -15.8258 2.00000 95 -13.4077 2.00000 96 -13.2508 2.00000 97 -13.1858 2.00000 98 -13.1203 2.00000 99 -13.0560 2.00000 100 -12.9111 2.00000 101 -12.6491 2.00000 102 -12.5534 2.00000 103 -12.4138 2.00000 104 -12.3647 2.00000 105 -12.2437 2.00000 106 -12.2335 2.00000 107 -12.1614 2.00000 108 -12.0193 2.00000 109 -11.8670 2.00000 110 -11.8645 2.00000 111 -11.7425 2.00000 112 -11.6440 2.00000 113 -11.6194 2.00000 114 -11.5258 2.00000 115 -11.5201 2.00000 116 -11.3480 2.00000 117 -11.3209 2.00000 118 -11.2032 2.00000 119 -11.0897 2.00000 120 -11.0500 2.00000 121 -10.9214 2.00000 122 -10.8914 2.00000 123 -10.8816 2.00000 124 -10.8318 2.00000 125 -10.7966 2.00000 126 -10.7897 2.00000 127 -10.7340 2.00000 128 -10.6510 2.00000 129 -10.5839 2.00000 130 -10.5627 2.00000 131 -10.4265 2.00000 132 -10.4221 2.00000 133 -10.3704 2.00000 134 -10.1829 2.00000 135 -10.1683 2.00000 136 -10.0892 2.00000 137 -10.0864 2.00000 138 -10.0588 2.00000 139 -9.9785 2.00000 140 -9.9460 2.00000 141 -9.7172 2.00000 142 -9.6798 2.00000 143 -9.5302 2.00000 144 -9.4282 2.00000 145 -9.4000 2.00000 146 -9.3576 2.00000 147 -9.2991 2.00000 148 -9.2638 2.00000 149 -9.1083 2.00000 150 -9.0394 2.00000 151 -8.9630 2.00000 152 -8.9291 2.00000 153 -8.8838 2.00000 154 -8.6540 2.00000 155 -8.4568 2.00000 156 -8.4053 2.00000 157 -8.3675 2.00000 158 -8.2882 2.00000 159 -8.2039 2.00000 160 -8.1449 2.00000 161 -7.9861 2.00000 162 -7.9810 2.00000 163 -7.9468 2.00000 164 -7.9376 2.00000 165 -7.9035 2.00000 166 -7.8286 2.00000 167 -7.7680 2.00000 168 -7.7578 2.00000 169 -7.7180 2.00000 170 -7.6341 2.00000 171 -7.6238 2.00000 172 -7.5602 2.00000 173 -7.4973 2.00000 174 -7.4747 2.00000 175 -7.4682 2.00000 176 -7.4062 2.00000 177 -7.3884 2.00000 178 -7.2760 2.00000 179 -7.2216 2.00000 180 -7.2042 2.00000 181 -7.1750 2.00000 182 -7.1604 2.00000 183 -7.1112 2.00000 184 -7.0772 2.00000 185 -7.0598 2.00000 186 -7.0350 2.00000 187 -7.0168 2.00000 188 -6.9422 2.00000 189 -6.9386 2.00000 190 -6.8944 2.00000 191 -6.8927 2.00000 192 -6.8158 2.00000 193 -6.8129 2.00000 194 -6.7223 2.00000 195 -6.7214 2.00000 196 -6.7005 2.00000 197 -6.6586 2.00000 198 -6.5449 2.00000 199 -6.4620 2.00000 200 -6.3901 2.00000 201 -6.3407 2.00000 202 -6.3136 2.00000 203 -6.2618 2.00000 204 -6.2294 2.00000 205 -6.1957 2.00000 206 -6.1488 2.00000 207 -6.1156 2.00000 208 -6.0979 2.00000 209 -6.0615 2.00000 210 -6.0398 2.00000 211 -6.0380 2.00000 212 -6.0364 2.00000 213 -6.0232 2.00000 214 -6.0140 2.00000 215 -5.9951 2.00000 216 -5.9815 2.00000 217 -5.9734 2.00000 218 -5.9641 2.00000 219 -5.9412 2.00000 220 -5.9156 2.00000 221 -5.8632 2.00000 222 -5.8553 2.00000 223 -5.8544 2.00000 224 -5.8238 2.00000 225 -5.7952 2.00000 226 -5.7758 2.00000 227 -5.7686 2.00000 228 -5.7588 2.00000 229 -5.7251 2.00000 230 -5.6791 2.00000 231 -5.6719 2.00000 232 -5.6426 2.00000 233 -5.5984 2.00000 234 -5.4790 2.00000 235 -5.4642 2.00000 236 -5.4618 2.00000 237 -5.3730 2.00000 238 -5.3287 2.00000 239 -5.2716 2.00000 240 -5.2613 2.00000 241 -5.1747 2.00000 242 -5.1633 2.00000 243 -5.1621 2.00000 244 -5.1466 2.00000 245 -5.1372 2.00000 246 -5.1132 2.00000 247 -5.1081 2.00000 248 -5.1001 2.00000 249 -5.0723 2.00000 250 -5.0471 2.00000 251 -5.0371 2.00000 252 -5.0011 2.00000 253 -4.9995 2.00000 254 -4.9546 2.00000 255 -4.9031 2.00000 256 -4.8972 2.00000 257 -4.8851 2.00000 258 -4.8754 2.00000 259 -4.8197 2.00000 260 -4.8050 2.00000 261 -4.7908 2.00000 262 -4.7445 2.00000 263 -4.7387 2.00000 264 -4.7050 2.00000 265 -4.6913 2.00000 266 -4.5780 2.00000 267 -4.4767 2.00000 268 -4.3696 2.00000 269 -3.8192 2.00000 270 -3.6680 2.00000 271 -3.6522 2.00000 272 -3.5244 2.00000 273 -3.1252 2.00000 274 -3.0805 2.00000 275 -3.0626 2.00000 276 -3.0465 2.00000 277 -3.0037 2.00000 278 -2.9410 2.00000 279 -2.9399 2.00000 280 -2.9196 2.00000 281 -0.0776 0.00000 282 -0.0429 0.00000 283 0.5432 0.00000 284 0.7102 0.00000 285 0.7427 0.00000 286 0.9026 0.00000 287 0.9402 0.00000 288 1.2282 0.00000 289 1.6099 0.00000 290 1.7112 0.00000 291 1.7162 0.00000 292 1.7806 0.00000 293 1.8647 0.00000 294 1.8782 0.00000 295 1.9657 0.00000 296 2.0816 0.00000 297 2.1109 0.00000 298 2.1406 0.00000 299 2.2215 0.00000 300 2.3467 0.00000 301 2.3817 0.00000 302 2.4244 0.00000 303 2.5208 0.00000 304 2.5347 0.00000 305 2.5942 0.00000 306 2.6391 0.00000 307 2.6814 0.00000 308 2.6861 0.00000 309 2.7652 0.00000 310 2.7910 0.00000 311 2.8301 0.00000 312 2.8943 0.00000 313 2.9157 0.00000 314 2.9987 0.00000 315 3.0278 0.00000 316 3.1102 0.00000 317 3.1651 0.00000 318 3.1777 0.00000 319 3.2175 0.00000 320 3.2298 0.00000 321 3.2433 0.00000 322 3.2710 0.00000 323 3.2748 0.00000 324 3.3592 0.00000 325 3.3776 0.00000 326 3.4163 0.00000 327 3.4501 0.00000 328 3.4743 0.00000 329 3.5460 0.00000 330 3.5813 0.00000 331 3.6090 0.00000 332 3.6518 0.00000 333 3.6699 0.00000 334 3.7335 0.00000 335 3.7506 0.00000 336 3.7554 0.00000 337 3.7741 0.00000 338 3.7994 0.00000 339 3.8059 0.00000 340 3.8181 0.00000 341 3.8726 0.00000 342 3.8843 0.00000 343 3.9119 0.00000 344 3.9207 0.00000 345 3.9635 0.00000 346 4.0409 0.00000 347 4.0443 0.00000 348 4.0869 0.00000 349 4.1087 0.00000 350 4.1230 0.00000 351 4.1626 0.00000 352 4.1738 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.522 -1.098 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.098 -1.333 0.000 0.003 -0.002 0.000 0.003 -0.002 0.000 0.000 -18.267 -0.000 0.000 -17.967 -0.000 0.000 0.001 0.003 -0.000 -18.271 0.007 -0.000 -17.971 0.007 -0.001 -0.002 0.000 0.007 -18.264 0.000 0.007 -17.964 0.000 0.000 -17.967 -0.000 0.000 -17.665 -0.000 0.000 0.001 0.003 -0.000 -17.971 0.007 -0.000 -17.670 0.006 -0.001 -0.002 0.000 0.007 -17.964 0.000 0.006 -17.662 0.000 0.000 -0.002 0.000 0.000 -0.001 0.000 0.000 -0.000 -0.000 0.002 0.000 0.000 0.002 0.000 0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.005 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.023 0.000 -0.047 0.023 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.196 0.000 -0.222 0.099 0.000 0.189 -0.083 0.000 0.000 -0.008 0.007 0.001 0.000 0.000 3.109 0.000 0.000 -1.102 0.000 0.000 0.058 -0.034 0.000 0.000 0.000 0.047 -0.222 0.000 2.636 0.357 0.000 -0.685 -0.286 0.000 0.000 -0.043 0.007 0.005 -0.023 0.099 0.000 0.357 3.164 0.000 -0.286 -1.132 0.000 0.000 -0.015 -0.025 -0.026 0.000 0.000 -1.102 0.000 0.000 1.106 0.000 0.000 -0.050 0.027 0.000 0.000 0.000 -0.047 0.189 0.000 -0.685 -0.286 0.000 0.742 0.218 0.000 0.000 0.034 -0.005 -0.005 0.023 -0.083 0.000 -0.286 -1.132 0.000 0.218 1.110 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.058 0.000 0.000 -0.050 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.034 0.000 0.000 0.027 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.043 -0.015 0.000 0.034 0.012 0.000 0.000 0.005 -0.001 -0.000 -0.004 0.007 0.000 0.007 -0.025 0.000 -0.005 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.005 -0.026 0.000 -0.005 0.025 0.000 0.000 -0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130437 Edisp (eV): -9.53419 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127606.90633126879.55412************ -0.00000 -0.00000 701.55653 Hartree136607.97508136571.94087************ 0.00000 -0.00000 438.88667 E(xc) -2505.50736 -2509.34530 -2506.58498 -0.00000 0.00000 2.12699 Local ************************255044.36867 -0.00000 0.00000 -1092.88284 n-local -683.03174 -691.84803 -680.57593 0.00000 -0.00000 -2.88629 augment 154.22616 169.86603 156.26547 -0.00000 0.00000 -2.50446 Kinetic 10152.75254 10372.30951 10183.06043 -0.00000 0.00001 -44.47685 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.70968 -11.23315 -8.37176 -0.00000 -0.00000 0.43465 ------------------------------------------------------------------------------------- Total -5.81431 -5.90871 -3.45086 0.00000 0.00000 0.25439 in kB -2.41706 -2.45631 -1.43456 0.00000 0.00000 0.10575 external pressure = -2.10 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.614E+02 0.649E-11 0.133E+04 0.608E+02 0.160E-13 -.133E+04 0.644E+00 0.000E+00 -.134E+01 -.244E-04 0.368E-12 0.220E-03 -.473E+02 -.998E-12 0.868E+03 0.469E+02 0.273E-13 -.865E+03 0.407E+00 0.000E+00 -.316E+01 0.663E-03 0.405E-12 0.103E-02 0.890E+02 -.631E+02 0.676E+03 -.891E+02 0.628E+02 -.674E+03 0.115E+00 0.340E+00 -.250E+01 -.137E-02 -.183E-02 0.148E-02 0.890E+02 0.631E+02 0.676E+03 -.891E+02 -.628E+02 -.674E+03 0.115E+00 -.340E+00 -.250E+01 -.137E-02 0.183E-02 0.148E-02 -.880E+02 0.461E-11 0.776E+03 0.875E+02 0.311E-13 -.775E+03 0.397E+00 0.000E+00 -.642E+00 0.208E-02 -.107E-11 0.128E-02 -.596E+02 -.275E-11 0.135E+04 0.583E+02 0.710E-14 -.134E+04 0.128E+01 0.000E+00 -.252E+01 -.315E-03 -.796E-12 -.506E-03 -.551E+01 -.483E+02 0.135E+04 0.663E+01 0.487E+02 -.135E+04 -.103E+01 -.405E+00 -.304E+01 -.173E-03 0.581E-03 -.213E-03 -.551E+01 0.483E+02 0.135E+04 0.663E+01 -.487E+02 -.135E+04 -.103E+01 0.405E+00 -.304E+01 -.173E-03 -.581E-03 -.213E-03 -.583E+01 0.218E+02 0.231E+03 0.548E+01 -.212E+02 -.230E+03 0.354E+00 -.665E+00 -.110E+01 0.190E-03 -.580E-03 0.877E-04 -.583E+01 -.218E+02 0.231E+03 0.548E+01 0.212E+02 -.230E+03 0.354E+00 0.665E+00 -.110E+01 0.190E-03 0.580E-03 0.877E-04 -.134E+02 0.685E+01 -.130E+03 0.134E+02 -.624E+01 0.132E+03 0.653E-01 -.607E+00 -.195E+01 -.208E-03 0.811E-04 -.121E-03 -.134E+02 -.685E+01 -.130E+03 0.134E+02 0.624E+01 0.132E+03 0.653E-01 0.607E+00 -.195E+01 -.208E-03 -.811E-04 -.121E-03 0.105E+02 0.404E-12 -.154E+03 -.108E+02 0.201E-13 0.155E+03 0.321E+00 0.000E+00 -.141E+01 0.387E-03 0.477E-13 0.390E-03 0.474E+01 0.582E-12 -.138E+03 -.452E+01 0.153E-14 0.139E+03 -.234E+00 0.000E+00 -.130E+01 0.392E-03 0.118E-12 -.395E-04 -.726E+00 0.181E+02 -.153E+03 0.412E+00 -.180E+02 0.155E+03 0.299E+00 -.570E-01 -.186E+01 0.115E-03 -.493E-03 0.242E-03 -.726E+00 -.181E+02 -.153E+03 0.412E+00 0.180E+02 0.155E+03 0.299E+00 0.570E-01 -.186E+01 0.115E-03 0.493E-03 0.242E-03 0.569E+01 0.275E+02 0.794E+02 -.599E+01 -.295E+02 -.754E+02 0.361E+00 0.196E+01 -.414E+01 0.286E-02 -.254E-02 0.240E-02 0.569E+01 -.275E+02 0.794E+02 -.599E+01 0.295E+02 -.754E+02 0.361E+00 -.196E+01 -.414E+01 0.286E-02 0.254E-02 0.240E-02 -.158E+01 0.134E+02 0.104E+03 0.293E+01 -.139E+02 -.104E+03 -.131E+01 0.539E+00 -.522E+00 0.674E-03 0.950E-04 0.171E-02 -.158E+01 -.134E+02 0.104E+03 0.293E+01 0.139E+02 -.104E+03 -.131E+01 -.539E+00 -.522E+00 0.674E-03 -.950E-04 0.171E-02 0.224E+02 0.425E+02 -.859E+03 -.206E+02 -.431E+02 0.866E+03 -.184E+01 0.504E+00 -.693E+01 0.173E-03 -.155E-02 -.188E-02 0.224E+02 -.425E+02 -.859E+03 -.206E+02 0.431E+02 0.866E+03 -.184E+01 -.504E+00 -.693E+01 0.173E-03 0.155E-02 -.188E-02 -.738E+01 0.154E+02 -.848E+03 0.814E+01 -.140E+02 0.855E+03 -.763E+00 -.130E+01 -.770E+01 0.153E-02 0.124E-02 -.144E-02 -.738E+01 -.154E+02 -.848E+03 0.814E+01 0.140E+02 0.855E+03 -.763E+00 0.130E+01 -.770E+01 0.153E-02 -.124E-02 -.144E-02 0.129E+02 -.240E-11 0.864E+03 -.128E+02 -.443E-13 -.864E+03 -.169E+00 0.000E+00 0.124E+00 -.381E-03 0.930E-12 0.115E-03 -.676E+02 0.786E-11 0.291E+03 0.678E+02 0.339E-13 -.290E+03 -.193E+00 0.000E+00 -.770E+00 -.138E-03 0.487E-12 0.184E-02 -.488E+02 -.542E+02 0.622E+03 0.492E+02 0.545E+02 -.622E+03 -.335E+00 -.252E+00 -.697E+00 0.593E-05 -.522E-03 0.911E-03 -.488E+02 0.542E+02 0.622E+03 0.492E+02 -.545E+02 -.622E+03 -.335E+00 0.252E+00 -.697E+00 0.593E-05 0.522E-03 0.911E-03 0.144E+02 -.103E-11 0.100E+04 -.138E+02 0.622E-14 -.100E+04 -.587E+00 0.000E+00 0.545E+00 -.676E-03 -.676E-12 -.382E-03 0.269E+02 0.133E-11 0.110E+04 -.274E+02 -.222E-14 -.110E+04 0.562E+00 0.000E+00 0.629E+00 0.528E-03 -.407E-12 -.109E-02 0.478E+02 -.354E+02 0.110E+04 -.483E+02 0.358E+02 -.110E+04 0.537E+00 -.397E+00 0.101E+01 -.199E-03 0.745E-03 0.397E-03 0.478E+02 0.354E+02 0.110E+04 -.483E+02 -.358E+02 -.110E+04 0.537E+00 0.397E+00 0.101E+01 -.199E-03 -.745E-03 0.397E-03 -.137E+03 -.148E+03 -.145E+03 0.162E+03 0.178E+03 0.163E+03 -.251E+02 -.296E+02 -.179E+02 -.395E-02 -.502E-02 -.142E-02 -.137E+03 0.148E+03 -.145E+03 0.162E+03 -.178E+03 0.163E+03 -.251E+02 0.296E+02 -.179E+02 -.395E-02 0.502E-02 -.142E-02 -.127E+03 0.247E+03 -.255E+02 0.154E+03 -.283E+03 0.313E+02 -.269E+02 0.360E+02 -.575E+01 0.136E-02 -.141E-02 0.112E-02 -.127E+03 -.247E+03 -.255E+02 0.154E+03 0.283E+03 0.313E+02 -.269E+02 -.360E+02 -.575E+01 0.136E-02 0.141E-02 0.112E-02 0.238E+03 0.608E+02 -.130E+03 -.280E+03 -.673E+02 0.146E+03 0.427E+02 0.645E+01 -.161E+02 -.165E-02 -.176E-02 0.123E-02 0.238E+03 -.608E+02 -.130E+03 -.280E+03 0.673E+02 0.146E+03 0.427E+02 -.645E+01 -.161E+02 -.165E-02 0.176E-02 0.123E-02 -.927E+02 -.198E+03 -.864E+02 0.107E+03 0.236E+03 0.981E+02 -.145E+02 -.379E+02 -.118E+02 0.177E-02 -.267E-03 0.115E-02 -.927E+02 0.198E+03 -.864E+02 0.107E+03 -.236E+03 0.981E+02 -.145E+02 0.379E+02 -.118E+02 0.177E-02 0.267E-03 0.115E-02 -.674E+02 0.216E+03 -.717E+02 0.762E+02 -.255E+03 0.837E+02 -.881E+01 0.396E+02 -.121E+02 0.198E-02 0.305E-02 0.829E-03 -.674E+02 -.216E+03 -.717E+02 0.762E+02 0.255E+03 0.837E+02 -.881E+01 -.396E+02 -.121E+02 0.198E-02 -.305E-02 0.829E-03 0.204E+03 -.294E+02 0.860E+01 -.242E+03 0.404E+02 -.159E+01 0.378E+02 -.109E+02 -.704E+01 0.186E-02 0.630E-03 0.763E-03 0.204E+03 0.294E+02 0.860E+01 -.242E+03 -.404E+02 -.159E+01 0.378E+02 0.109E+02 -.704E+01 0.186E-02 -.630E-03 0.763E-03 0.154E+02 -.202E+02 0.613E+03 -.207E+02 0.309E+02 -.645E+03 0.523E+01 -.107E+02 0.328E+02 0.119E-02 -.797E-03 0.323E-02 0.154E+02 0.202E+02 0.613E+03 -.207E+02 -.309E+02 -.645E+03 0.523E+01 0.107E+02 0.328E+02 0.119E-02 0.797E-03 0.323E-02 -.658E+02 0.196E+02 0.651E+03 0.736E+02 -.187E+02 -.692E+03 -.779E+01 -.910E+00 0.413E+02 -.126E-03 0.353E-03 0.387E-02 -.658E+02 -.196E+02 0.651E+03 0.736E+02 0.187E+02 -.692E+03 -.779E+01 0.910E+00 0.413E+02 -.126E-03 -.353E-03 0.387E-02 0.130E+03 0.571E-13 -.162E+03 -.941E+02 -.863E-14 0.178E+03 -.361E+02 0.000E+00 -.165E+02 -.138E-02 0.326E-12 0.128E-02 -.369E+02 0.470E+02 0.625E+03 0.585E+02 -.288E+02 -.630E+03 -.216E+02 -.183E+02 0.491E+01 0.286E-03 -.239E-03 0.651E-03 -.369E+02 -.470E+02 0.625E+03 0.585E+02 0.288E+02 -.630E+03 -.216E+02 0.183E+02 0.491E+01 0.286E-03 0.239E-03 0.651E-03 -.187E+03 -.113E+03 -.220E+03 0.209E+03 0.110E+03 0.257E+03 -.220E+02 0.291E+01 -.368E+02 0.347E-04 -.122E-02 0.507E-03 -.187E+03 0.113E+03 -.220E+03 0.209E+03 -.110E+03 0.257E+03 -.220E+02 -.291E+01 -.368E+02 0.347E-04 0.122E-02 0.507E-03 -.228E+02 0.156E+03 -.296E+03 -.494E+01 -.147E+03 0.322E+03 0.278E+02 -.944E+01 -.253E+02 0.128E-02 -.164E-03 -.278E-03 -.228E+02 -.156E+03 -.296E+03 -.494E+01 0.147E+03 0.322E+03 0.278E+02 0.944E+01 -.253E+02 0.128E-02 0.164E-03 -.278E-03 0.471E+02 0.682E+02 0.542E+03 -.568E+02 -.432E+02 -.558E+03 0.968E+01 -.250E+02 0.161E+02 -.689E-03 -.328E-03 0.888E-03 0.471E+02 -.682E+02 0.542E+03 -.568E+02 0.432E+02 -.558E+03 0.968E+01 0.250E+02 0.161E+02 -.689E-03 0.328E-03 0.888E-03 0.734E+02 -.250E+03 -.655E+03 -.840E+02 0.285E+03 0.644E+03 0.107E+02 -.349E+02 0.111E+02 0.926E-03 -.219E-03 0.453E-03 0.734E+02 0.250E+03 -.655E+03 -.840E+02 -.285E+03 0.644E+03 0.107E+02 0.349E+02 0.111E+02 0.926E-03 0.219E-03 0.453E-03 0.133E+03 0.289E+03 -.746E+03 -.149E+03 -.322E+03 0.739E+03 0.159E+02 0.334E+02 0.644E+01 0.266E-03 -.204E-02 -.682E-03 0.133E+03 -.289E+03 -.746E+03 -.149E+03 0.322E+03 0.739E+03 0.159E+02 -.334E+02 0.644E+01 0.266E-03 0.204E-02 -.682E-03 -.260E+03 0.197E+02 -.650E+03 0.296E+03 -.143E+02 0.636E+03 -.361E+02 -.542E+01 0.139E+02 0.161E-02 -.130E-02 -.164E-02 -.260E+03 -.197E+02 -.650E+03 0.296E+03 0.143E+02 0.636E+03 -.361E+02 0.542E+01 0.139E+02 0.161E-02 0.130E-02 -.164E-02 0.183E+03 -.198E+03 -.727E+03 -.204E+03 0.226E+03 0.719E+03 0.210E+02 -.280E+02 0.806E+01 -.184E-02 0.171E-02 -.108E-02 0.183E+03 0.198E+03 -.727E+03 -.204E+03 -.226E+03 0.719E+03 0.210E+02 0.280E+02 0.806E+01 -.184E-02 -.171E-02 -.108E-02 0.135E+03 0.221E+03 -.660E+03 -.152E+03 -.247E+03 0.649E+03 0.171E+02 0.263E+02 0.111E+02 -.966E-03 -.283E-03 -.129E-02 0.135E+03 -.221E+03 -.660E+03 -.152E+03 0.247E+03 0.649E+03 0.171E+02 -.263E+02 0.111E+02 -.966E-03 0.283E-03 -.129E-02 -.281E+03 0.514E+02 -.746E+03 0.320E+03 -.585E+02 0.741E+03 -.398E+02 0.708E+01 0.543E+01 -.324E-03 0.736E-03 -.586E-03 -.281E+03 -.514E+02 -.746E+03 0.320E+03 0.585E+02 0.741E+03 -.398E+02 -.708E+01 0.543E+01 -.324E-03 -.736E-03 -.586E-03 -.170E+01 0.485E+02 -.125E+04 0.649E+01 -.478E+02 0.131E+04 -.480E+01 -.777E+00 -.532E+02 0.290E-03 -.151E-02 0.157E-02 -.170E+01 -.485E+02 -.125E+04 0.649E+01 0.478E+02 0.131E+04 -.480E+01 0.777E+00 -.532E+02 0.290E-03 0.151E-02 0.157E-02 0.314E+02 0.234E+02 -.125E+04 -.383E+02 -.248E+02 0.130E+04 0.694E+01 0.147E+01 -.536E+02 0.355E-03 0.864E-03 -.507E-04 0.314E+02 -.234E+02 -.125E+04 -.383E+02 0.248E+02 0.130E+04 0.694E+01 -.147E+01 -.536E+02 0.355E-03 -.864E-03 -.507E-04 -.132E+03 -.963E-12 -.606E+03 0.100E+03 0.510E-14 0.588E+03 0.313E+02 0.000E+00 0.186E+02 0.133E-02 0.278E-12 0.388E-02 0.141E+03 0.144E-11 -.260E+03 -.105E+03 -.466E-14 0.269E+03 -.354E+02 0.000E+00 -.856E+01 0.905E-03 0.108E-12 0.124E-02 -.144E+03 0.857E-12 -.570E+03 0.113E+03 -.244E-13 0.560E+03 0.309E+02 0.000E+00 0.104E+02 0.115E-02 0.332E-12 -.221E-02 -.296E+01 -.672E+02 0.901E+03 -.533E+01 0.996E+02 -.907E+03 0.830E+01 -.324E+02 0.549E+01 -.196E-03 0.927E-03 -.711E-03 -.296E+01 0.672E+02 0.901E+03 -.533E+01 -.996E+02 -.907E+03 0.830E+01 0.324E+02 0.549E+01 -.196E-03 -.927E-03 -.711E-03 0.125E+03 -.127E+03 -.577E+03 -.125E+03 0.126E+03 0.539E+03 -.174E+00 0.970E+00 0.383E+02 -.110E-02 -.126E-02 0.148E-02 0.125E+03 0.127E+03 -.577E+03 -.125E+03 -.126E+03 0.539E+03 -.174E+00 -.970E+00 0.383E+02 -.110E-02 0.126E-02 0.148E-02 0.102E+03 0.169E+03 -.537E+03 -.109E+03 -.171E+03 0.501E+03 0.691E+01 0.113E+01 0.356E+02 -.704E-03 0.314E-03 -.117E-02 0.102E+03 -.169E+03 -.537E+03 -.109E+03 0.171E+03 0.501E+03 0.691E+01 -.113E+01 0.356E+02 -.704E-03 -.314E-03 -.117E-02 0.139E+02 0.325E+01 0.868E+03 0.754E+01 0.635E+01 -.844E+03 -.215E+02 -.960E+01 -.235E+02 0.519E-03 0.582E-03 -.708E-03 0.139E+02 -.325E+01 0.868E+03 0.754E+01 -.635E+01 -.844E+03 -.215E+02 0.960E+01 -.235E+02 0.519E-03 -.582E-03 -.708E-03 0.638E+02 -.143E-11 0.278E+03 -.407E+02 0.249E-13 -.246E+03 -.231E+02 0.000E+00 -.321E+02 0.162E-02 0.289E-13 -.810E-03 -.132E+03 -.835E-12 -.941E+03 0.135E+03 0.129E-13 0.901E+03 -.285E+01 0.000E+00 0.401E+02 0.180E-02 -.321E-12 0.380E-03 0.400E+02 0.343E-12 0.894E+02 -.417E+02 0.290E-14 -.977E+02 0.163E+01 0.000E+00 0.834E+01 -.200E-03 0.612E-13 -.254E-04 0.913E+02 0.247E-12 -.880E+02 -.985E+02 -.496E-15 0.924E+02 0.720E+01 0.000E+00 -.445E+01 -.283E-03 0.737E-14 0.297E-04 0.528E+02 0.108E+02 0.150E+03 -.586E+02 -.110E+02 -.154E+03 0.573E+01 0.222E+00 0.384E+01 0.962E-04 -.195E-03 0.702E-05 0.528E+02 -.108E+02 0.150E+03 -.586E+02 0.110E+02 -.154E+03 0.573E+01 -.222E+00 0.384E+01 0.962E-04 0.195E-03 0.702E-05 -.186E+01 0.544E+02 0.314E+02 0.171E+01 -.598E+02 -.262E+02 0.127E+00 0.534E+01 -.513E+01 0.616E-04 -.167E-03 0.155E-03 -.186E+01 -.544E+02 0.314E+02 0.171E+01 0.598E+02 -.262E+02 0.127E+00 -.534E+01 -.513E+01 0.616E-04 0.167E-03 0.155E-03 -.425E+02 -.740E+01 0.734E+02 0.454E+02 0.581E+01 -.809E+02 -.284E+01 0.163E+01 0.755E+01 -.900E-04 -.679E-04 0.300E-03 -.425E+02 0.740E+01 0.734E+02 0.454E+02 -.581E+01 -.809E+02 -.284E+01 -.163E+01 0.755E+01 -.900E-04 0.679E-04 0.300E-03 0.196E+02 -.450E+02 -.174E+02 -.266E+02 0.484E+02 0.168E+02 0.703E+01 -.344E+01 0.557E+00 0.158E-03 -.154E-03 0.210E-03 0.196E+02 0.450E+02 -.174E+02 -.266E+02 -.484E+02 0.168E+02 0.703E+01 0.344E+01 0.557E+00 0.158E-03 0.154E-03 0.210E-03 -.653E+02 0.272E+02 -.611E+02 0.731E+02 -.262E+02 0.626E+02 -.789E+01 -.105E+01 -.158E+01 -.305E-04 0.300E-05 0.252E-04 -.653E+02 -.272E+02 -.611E+02 0.731E+02 0.262E+02 0.626E+02 -.789E+01 0.105E+01 -.158E+01 -.305E-04 -.300E-05 0.252E-04 -.296E+01 0.547E+02 0.507E+02 0.197E+01 -.589E+02 -.578E+02 0.103E+01 0.418E+01 0.706E+01 0.109E-03 -.150E-03 0.147E-03 -.296E+01 -.547E+02 0.507E+02 0.197E+01 0.589E+02 -.578E+02 0.103E+01 -.418E+01 0.706E+01 0.109E-03 0.150E-03 0.147E-03 0.929E+01 0.886E+02 0.982E+02 -.942E+01 -.965E+02 -.995E+02 0.149E+00 0.786E+01 0.133E+01 -.109E-03 -.329E-04 0.719E-04 0.929E+01 -.886E+02 0.982E+02 -.942E+01 0.965E+02 -.995E+02 0.149E+00 -.786E+01 0.133E+01 -.109E-03 0.329E-04 0.719E-04 -.152E+02 0.314E+01 0.134E+02 0.187E+02 -.201E+01 -.728E+01 -.345E+01 -.116E+01 -.605E+01 -.169E-03 0.539E-04 0.227E-03 -.152E+02 -.314E+01 0.134E+02 0.187E+02 0.201E+01 -.728E+01 -.345E+01 0.116E+01 -.605E+01 -.169E-03 -.539E-04 0.227E-03 -.348E+02 -.478E-13 -.220E+03 0.355E+02 -.669E-14 0.228E+03 -.706E+00 0.000E+00 -.847E+01 0.260E-03 0.599E-13 -.156E-03 -.957E+02 0.272E-12 -.594E+02 0.104E+03 0.512E-17 0.559E+02 -.781E+01 0.000E+00 0.349E+01 0.410E-03 -.347E-13 0.110E-04 0.443E+02 -.212E-12 0.530E+02 -.470E+02 0.155E-14 -.606E+02 0.271E+01 0.000E+00 0.764E+01 -.128E-03 0.320E-13 0.148E-03 -.393E+02 0.284E-12 -.180E+03 0.404E+02 0.291E-16 0.187E+03 -.106E+01 0.000E+00 -.704E+01 0.974E-04 0.155E-13 -.332E-03 0.936E+02 -.584E-12 -.115E+03 -.100E+03 0.183E-14 0.120E+03 0.667E+01 0.000E+00 -.523E+01 -.211E-03 -.160E-13 0.277E-03 -.105E+03 0.124E-12 -.515E+02 0.112E+03 0.398E-14 0.478E+02 -.761E+01 0.000E+00 0.376E+01 -.196E-05 0.177E-13 -.888E-04 -.510E+02 0.219E+02 0.972E+02 0.561E+02 -.243E+02 -.934E+02 -.511E+01 0.237E+01 -.378E+01 0.977E-04 0.124E-03 -.371E-05 -.510E+02 -.219E+02 0.972E+02 0.561E+02 0.243E+02 -.934E+02 -.511E+01 -.237E+01 -.378E+01 0.977E-04 -.124E-03 -.371E-05 0.197E+02 0.486E+02 0.194E+03 -.218E+02 -.547E+02 -.198E+03 0.211E+01 0.609E+01 0.402E+01 0.693E-04 0.142E-03 -.947E-04 0.197E+02 -.486E+02 0.194E+03 -.218E+02 0.547E+02 -.198E+03 0.211E+01 -.609E+01 0.402E+01 0.693E-04 -.142E-03 -.947E-04 0.626E+02 -.185E+02 -.168E+03 -.692E+02 0.167E+02 0.173E+03 0.660E+01 0.182E+01 -.453E+01 -.842E-04 -.209E-03 -.791E-05 0.626E+02 0.185E+02 -.168E+03 -.692E+02 -.167E+02 0.173E+03 0.660E+01 -.182E+01 -.453E+01 -.842E-04 0.209E-03 -.791E-05 -.977E+01 -.458E+02 -.162E+03 0.156E+02 0.491E+02 0.166E+03 -.580E+01 -.336E+01 -.373E+01 0.808E-04 -.212E-03 0.131E-03 -.977E+01 0.458E+02 -.162E+03 0.156E+02 -.491E+02 0.166E+03 -.580E+01 0.336E+01 -.373E+01 0.808E-04 0.212E-03 0.131E-03 0.458E+02 0.167E+02 -.187E+03 -.506E+02 -.141E+02 0.193E+03 0.472E+01 -.262E+01 -.614E+01 -.224E-03 0.950E-04 -.249E-03 0.458E+02 -.167E+02 -.187E+03 -.506E+02 0.141E+02 0.193E+03 0.472E+01 0.262E+01 -.614E+01 -.224E-03 -.950E-04 -.249E-03 -.113E+02 0.504E+02 -.134E+03 0.168E+02 -.536E+02 0.137E+03 -.560E+01 0.318E+01 -.230E+01 -.221E-03 0.206E-03 -.215E-03 -.113E+02 -.504E+02 -.134E+03 0.168E+02 0.536E+02 0.137E+03 -.560E+01 -.318E+01 -.230E+01 -.221E-03 -.206E-03 -.215E-03 0.181E+02 0.690E+02 0.167E+03 -.195E+02 -.766E+02 -.169E+03 0.132E+01 0.754E+01 0.163E+01 0.408E-05 0.195E-03 -.120E-03 0.181E+02 -.690E+02 0.167E+03 -.195E+02 0.766E+02 -.169E+03 0.132E+01 -.754E+01 0.163E+01 0.408E-05 -.195E-03 -.120E-03 0.462E+02 -.377E+02 0.198E+03 -.507E+02 0.426E+02 -.203E+03 0.446E+01 -.490E+01 0.434E+01 -.735E-05 0.155E-03 -.828E-04 0.462E+02 0.377E+02 0.198E+03 -.507E+02 -.426E+02 -.203E+03 0.446E+01 0.490E+01 0.434E+01 -.735E-05 -.155E-03 -.828E-04 -.166E+02 0.145E-12 0.147E+03 0.194E+02 -.266E-14 -.153E+03 -.277E+01 0.000E+00 0.677E+01 -.137E-03 -.335E-13 0.101E-03 0.621E+02 0.156E-12 -.208E+03 -.695E+02 0.423E-15 0.212E+03 0.736E+01 0.000E+00 -.420E+01 -.618E-04 -.725E-13 0.291E-04 0.854E+02 0.708E-13 0.525E+02 -.937E+02 0.211E-14 -.531E+02 0.825E+01 0.000E+00 0.560E+00 -.269E-03 -.284E-13 0.883E-04 -.824E+02 0.285E-12 -.207E+03 0.889E+02 -.118E-14 0.212E+03 -.654E+01 0.000E+00 -.540E+01 0.896E-04 -.686E-13 -.361E-04 ----------------------------------------------------------------------------------------------- 0.656E+02 0.886E-10 0.132E+03 0.142E-12 0.560E-12 0.395E-11 -.657E+02 0.000E+00 -.132E+03 0.186E-01 -.264E-12 0.310E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.92893 8.02780 1.57839 0.002708 0.000000 0.006956 4.44889 8.02780 4.11083 0.005933 0.000000 -0.009916 5.59557 13.18555 4.55114 -0.001380 0.003984 -0.006078 5.59557 2.87005 4.55114 -0.001380 -0.003984 -0.006078 0.03819 0.00000 4.20009 0.001791 0.000000 -0.002369 3.42196 0.00000 1.33885 -0.002680 0.000000 0.001710 2.87723 4.95160 2.19460 -0.003049 0.003921 0.003423 2.87723 11.10400 2.19460 -0.003049 -0.003921 0.003423 8.88237 12.19402 3.26668 0.000119 -0.005870 -0.001902 8.88237 3.86158 3.26668 0.000119 0.005870 -0.001902 1.39107 12.18141 7.97655 0.000930 0.001654 -0.009533 1.39107 3.87419 7.97655 0.000930 -0.001654 -0.009533 8.40014 0.00000 8.22841 -0.006705 0.000000 0.010036 3.47035 8.02780 8.00185 0.000074 0.000000 -0.004196 6.14280 11.81206 8.21580 -0.005947 -0.002884 -0.004116 6.14280 4.24354 8.21580 -0.005947 0.002884 -0.004116 8.52782 13.36832 6.15307 0.047679 -0.035235 -0.000107 8.52782 2.68728 6.15307 0.047679 0.035235 -0.000107 3.78950 10.75357 5.96513 0.027031 0.019405 0.020850 3.78950 5.30203 5.96513 0.027031 -0.019405 0.020850 8.52267 13.28131 9.88761 0.004606 -0.023116 -0.041589 8.52267 2.77429 9.88761 0.004606 0.023116 -0.041589 3.54637 10.75730 9.83017 0.038069 0.018843 -0.032206 3.54637 5.29830 9.83017 0.038069 -0.018843 -0.032206 1.37092 8.02780 2.80165 -0.001789 0.000000 -0.001871 7.54270 8.02780 4.89076 0.001929 0.000000 -0.001380 2.77815 14.11821 3.69033 -0.002875 -0.001144 -0.001031 2.77815 1.93739 3.69033 -0.002875 0.001144 -0.001031 6.45639 0.00000 1.98600 0.004711 0.000000 -0.008169 0.41945 0.00000 1.01449 -0.001249 0.000000 0.006700 5.68930 5.70577 1.19370 0.005917 -0.001283 -0.011455 5.68930 10.34983 1.19370 0.005917 0.001283 -0.011455 4.73457 11.69229 6.61039 -0.019328 -0.009512 -0.013564 4.73457 4.36331 6.61039 -0.019328 0.009512 -0.013564 9.48470 12.28556 6.43409 -0.035811 0.024134 -0.008326 9.48470 3.77004 6.43409 -0.035811 -0.024134 -0.008326 7.18447 13.07859 6.65513 -0.014180 -0.008343 0.023484 7.18447 2.97701 6.65513 -0.014180 0.008343 0.023484 9.04222 14.68864 6.61213 -0.000340 -0.002734 0.003819 9.04222 1.36696 6.61213 -0.000340 0.002734 0.003819 4.00439 9.36827 6.44078 -0.023581 -0.000688 -0.024122 4.00439 6.68733 6.44078 -0.023581 0.000688 -0.024122 2.37251 11.19576 6.21533 -0.003673 0.000605 -0.004896 2.37251 4.85984 6.21533 -0.003673 -0.000605 -0.004896 8.42116 13.50446 4.62492 -0.012327 -0.018292 -0.014557 8.42116 2.55114 4.62492 -0.012327 0.018292 -0.014557 4.03360 10.77383 4.48491 -0.000332 -0.010114 -0.011113 4.03360 5.28177 4.48491 -0.000332 0.010114 -0.011113 1.51158 8.02780 7.09499 0.003212 0.000000 0.027515 7.78512 10.52523 3.22980 0.013968 -0.011891 -0.017321 7.78512 5.53037 3.22980 0.013968 0.011891 -0.017321 2.09651 14.00440 7.09765 0.008214 0.026629 -0.001171 2.09651 2.05120 7.09765 0.008214 -0.026629 -0.001171 7.27710 10.16167 7.45986 0.018997 -0.022350 0.028604 7.27710 5.89393 7.45986 0.018997 0.022350 0.028604 0.80598 11.00172 4.01322 0.002871 -0.000798 -0.006232 0.80598 5.05388 4.01322 0.002871 0.000798 -0.006232 2.94158 11.99204 9.19618 0.003985 -0.007322 -0.012039 2.94158 4.06356 9.19618 0.003985 0.007322 -0.012039 7.74924 12.06674 9.41224 -0.008908 0.011930 0.013433 7.74924 3.98886 9.41224 -0.008908 -0.011930 0.013433 0.23833 13.25378 9.18462 -0.008267 -0.003036 0.015509 0.23833 2.80182 9.18462 -0.008267 0.003036 0.015509 7.76654 14.50787 9.37730 0.016573 -0.000946 0.001323 7.76654 1.54773 9.37730 0.016573 0.000946 0.001323 2.83231 9.56615 9.15925 0.009993 -0.000103 -0.011870 2.83231 6.48945 9.15925 0.009993 0.000103 -0.011870 4.98002 10.71763 9.42076 -0.004918 -0.008788 0.012863 4.98002 5.33797 9.42076 -0.004918 0.008788 0.012863 8.65078 13.31267 11.32046 -0.002015 0.006971 0.048029 8.65078 2.74293 11.32046 -0.002015 -0.006971 0.048029 3.36123 10.71823 11.25415 0.010094 0.005997 0.009722 3.36123 5.33737 11.25415 0.010094 -0.005997 0.009722 5.35971 8.02780 8.75648 -0.020997 0.000000 0.039050 6.51952 0.00000 7.33234 0.009445 0.000000 -0.006043 0.75554 0.00000 8.80575 -0.002991 0.000000 0.005333 0.59840 2.95659 2.00357 -0.000569 0.001400 -0.003755 0.59840 13.09901 2.00357 -0.000569 -0.001400 -0.003755 5.27807 13.64083 8.75515 -0.000702 -0.007803 -0.006385 5.27807 2.41477 8.75515 -0.000702 0.007803 -0.006385 0.40568 10.38517 8.60107 0.013352 -0.006526 0.000887 0.40568 5.67043 8.60107 0.013352 0.006526 0.000887 7.31081 3.10221 2.04919 -0.006224 -0.005775 0.008458 7.31081 12.95339 2.04919 -0.006224 0.005775 0.008458 5.36482 0.00000 4.81097 0.024780 0.000000 -0.008247 1.03840 0.00000 11.39247 -0.005082 0.000000 0.028690 1.30236 8.02780 6.14912 -0.012470 0.000000 -0.006365 0.67053 8.02780 7.58284 0.018424 0.000000 0.001013 6.94469 10.47518 2.67185 -0.006082 -0.001605 0.006170 6.94469 5.58042 2.67185 -0.006082 0.001605 0.006170 7.75260 9.79693 3.91086 0.000251 -0.003037 0.008835 7.75260 6.25867 3.91086 0.000251 0.003037 0.008835 2.40940 13.81985 6.19007 -0.006146 -0.000056 0.007263 2.40940 2.23575 6.19007 -0.006146 0.000056 0.007263 1.21085 14.43331 6.99126 -0.004521 0.004216 0.002198 1.21085 1.62229 6.99126 -0.004521 -0.004216 0.002198 8.24073 10.27613 7.62484 -0.015661 -0.003153 0.008583 8.24073 5.77947 7.62484 -0.015661 0.003153 0.008583 7.17913 9.67350 6.62118 0.011448 0.012150 0.007090 7.17913 6.38210 6.62118 0.011448 -0.012150 0.007090 0.79328 10.02887 3.85819 0.002318 -0.003806 0.002123 0.79328 6.02673 3.85819 0.002318 0.003806 0.002123 1.31041 11.14630 4.87956 0.001417 -0.003282 -0.000632 1.31041 4.90930 4.87956 0.001417 0.003282 -0.000632 5.46198 8.02780 9.72336 -0.010381 0.000000 -0.053887 6.25009 8.02780 8.37608 0.011401 0.000000 -0.026530 6.17581 0.00000 6.41422 -0.005402 0.000000 0.002405 0.92176 0.00000 9.79860 0.012040 0.000000 0.017237 5.74346 0.00000 7.91644 -0.010998 0.000000 0.002502 1.62618 0.00000 8.38123 -0.013463 0.000000 0.015882 1.35913 2.59600 2.56801 0.000855 -0.004672 0.007170 1.35913 13.45960 2.56801 0.000855 0.004672 0.007170 0.32557 2.14844 1.48675 -0.000143 0.000433 0.004516 0.32557 13.90716 1.48675 -0.000143 -0.000433 0.004516 4.50765 13.43374 9.32534 0.012226 -0.002039 -0.018581 4.50765 2.62186 9.32534 0.012226 0.002039 -0.018581 6.01374 14.07226 9.26758 -0.004085 -0.000132 -0.003005 6.01374 1.98334 9.26758 -0.004085 0.000132 -0.003005 9.45815 10.69252 9.35530 0.002575 0.003671 0.009218 9.45815 5.36308 9.35530 0.002575 -0.003671 0.009218 1.23520 9.92335 8.96384 -0.007123 -0.000227 0.002757 1.23520 6.13225 8.96384 -0.007123 0.000227 0.002757 7.12855 2.15456 1.82714 -0.001121 0.003383 0.004913 7.12855 13.90104 1.82714 -0.001121 -0.003383 0.004913 6.74590 3.69542 1.49881 -0.008327 0.006522 -0.002459 6.74590 12.36018 1.49881 -0.008327 -0.006522 -0.002459 5.71766 0.00000 3.87565 -0.007613 0.000000 0.016024 0.20881 0.00000 11.89907 -0.008228 0.000000 -0.017440 4.39193 0.00000 4.72309 -0.036610 0.000000 -0.001384 1.77073 0.00000 12.02717 -0.041492 0.000000 -0.019645 ----------------------------------------------------------------------------------- total drift: -0.029816 0.000000 -0.011430 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4488033732 eV energy without entropy= -680.4488033732 energy(sigma->0) = -680.44880337 d Force = 0.8096972E-03[ 0.834E-05, 0.161E-02] d Energy = 0.8260575E-03-0.164E-04 d Force =-0.1361625E+01[-0.136E+01,-0.136E+01] d Ewald =-0.1361623E+01-0.194E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.7952473E-04 (-0.2175830E-01) number of electron 559.9999985 magnetization augmentation part 34.9567356 magnetization free energy = -0.670914692531E+03 energy without entropy= -0.670914692531E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.4031114E-03 (-0.5242150E-03) number of electron 559.9999985 magnetization augmentation part 34.9572970 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9934 0.9934 free energy = -0.670915095642E+03 energy without entropy= -0.670915095642E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.4890736E-04 (-0.1836674E-04) number of electron 559.9999985 magnetization augmentation part 34.9570532 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3297 1.0607 1.5987 free energy = -0.670915046735E+03 energy without entropy= -0.670915046735E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1258061E-04 (-0.1099666E-04) number of electron 559.9999985 magnetization augmentation part 34.9569363 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2354 1.9178 0.8942 0.8942 free energy = -0.670915034154E+03 energy without entropy= -0.670915034154E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.1045380E-05 (-0.1426284E-05) number of electron 559.9999985 magnetization augmentation part 34.9569363 magnetization free energy = -0.670915033109E+03 energy without entropy= -0.670915033109E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1138 2 -39.8180 3 -39.5882 4 -39.5882 5 -39.9110 6 -40.5862 7 -40.5012 8 -40.5012 9 -44.2084 10 -44.2084 11 -42.3741 12 -42.3741 13 -42.3333 14 -42.3869 15 -42.3193 16 -42.3193 17 -99.0621 18 -99.0621 19 -98.7482 20 -98.7482 21 -97.1115 22 -97.1115 23 -97.1886 24 -97.1886 25 -98.1853 26 -98.3762 27 -98.2007 28 -98.2007 29 -98.1046 30 -97.5065 31 -98.1423 32 -98.1423 33 -78.2865 34 -78.2865 35 -78.5134 36 -78.5134 37 -78.5015 38 -78.5015 39 -78.6793 40 -78.6793 41 -78.2925 42 -78.2925 43 -78.4300 44 -78.4300 45 -78.9654 46 -78.9654 47 -78.2731 48 -78.2731 49 -79.3698 50 -80.2976 51 -80.2976 52 -78.9121 53 -78.9121 54 -79.0260 55 -79.0260 56 -80.0041 57 -80.0041 58 -76.9887 59 -76.9887 60 -76.8987 61 -76.8987 62 -76.8357 63 -76.8357 64 -77.0034 65 -77.0034 66 -77.1763 67 -77.1763 68 -76.9041 69 -76.9041 70 -76.1930 71 -76.1930 72 -76.2584 73 -76.2584 74 -78.5533 75 -78.6160 76 -77.9916 77 -80.2185 78 -80.2185 79 -78.1489 80 -78.1489 81 -78.5142 82 -78.5142 83 -80.3634 84 -80.3634 85 -79.5588 86 -77.9521 87 -43.4359 88 -43.1970 89 -43.3099 90 -43.3099 91 -43.5499 92 -43.5499 93 -42.7786 94 -42.7786 95 -42.4183 96 -42.4183 97 -42.4559 98 -42.4559 99 -42.9001 100 -42.9001 101 -43.6509 102 -43.6509 103 -42.6774 104 -42.6774 105 -42.3615 106 -42.5277 107 -42.3277 108 -40.8946 109 -42.5591 110 -42.2829 111 -43.2378 112 -43.2378 113 -43.4085 114 -43.4085 115 -41.7623 116 -41.7623 117 -41.4134 118 -41.4134 119 -42.1228 120 -42.1228 121 -41.3573 122 -41.3573 123 -43.6712 124 -43.6712 125 -43.8103 126 -43.8103 127 -42.8916 128 -41.7474 129 -43.4460 130 -42.0254 E-fermi : -2.6487 XC(G=0): -3.8872 alpha+bet : -3.0568 Fermi energy: -2.6486919082 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8139 2.00000 2 -33.3012 2.00000 3 -33.2238 2.00000 4 -33.2237 2.00000 5 -32.6276 2.00000 6 -32.5462 2.00000 7 -32.3309 2.00000 8 -32.3304 2.00000 9 -27.4926 2.00000 10 -27.4851 2.00000 11 -27.1041 2.00000 12 -27.0967 2.00000 13 -25.5446 2.00000 14 -25.5381 2.00000 15 -25.4634 2.00000 16 -25.4579 2.00000 17 -25.0000 2.00000 18 -24.9981 2.00000 19 -24.7937 2.00000 20 -24.7908 2.00000 21 -24.7615 2.00000 22 -24.7595 2.00000 23 -24.5244 2.00000 24 -24.5226 2.00000 25 -24.2332 2.00000 26 -24.0863 2.00000 27 -23.7345 2.00000 28 -23.7056 2.00000 29 -23.6941 2.00000 30 -23.6800 2.00000 31 -23.3823 2.00000 32 -23.3393 2.00000 33 -23.3226 2.00000 34 -23.2912 2.00000 35 -23.2831 2.00000 36 -23.2714 2.00000 37 -23.1852 2.00000 38 -23.1715 2.00000 39 -23.0752 2.00000 40 -23.0690 2.00000 41 -23.0226 2.00000 42 -22.9655 2.00000 43 -22.9147 2.00000 44 -22.9015 2.00000 45 -22.8518 2.00000 46 -22.7746 2.00000 47 -22.7691 2.00000 48 -22.7531 2.00000 49 -22.7460 2.00000 50 -22.4211 2.00000 51 -21.4673 2.00000 52 -21.4553 2.00000 53 -21.4000 2.00000 54 -21.3933 2.00000 55 -21.3472 2.00000 56 -21.3394 2.00000 57 -21.3210 2.00000 58 -21.2971 2.00000 59 -21.2796 2.00000 60 -21.2644 2.00000 61 -21.2477 2.00000 62 -21.2358 2.00000 63 -18.0116 2.00000 64 -17.9019 2.00000 65 -17.8339 2.00000 66 -17.7970 2.00000 67 -17.7831 2.00000 68 -17.6839 2.00000 69 -17.6703 2.00000 70 -17.3235 2.00000 71 -17.2547 2.00000 72 -17.1746 2.00000 73 -17.1623 2.00000 74 -16.8304 2.00000 75 -16.7856 2.00000 76 -16.7666 2.00000 77 -16.7409 2.00000 78 -16.7263 2.00000 79 -16.7174 2.00000 80 -16.6515 2.00000 81 -16.6499 2.00000 82 -16.5384 2.00000 83 -16.1548 2.00000 84 -16.1450 2.00000 85 -16.0837 2.00000 86 -16.0576 2.00000 87 -16.0465 2.00000 88 -16.0269 2.00000 89 -15.8928 2.00000 90 -15.8761 2.00000 91 -15.8538 2.00000 92 -15.8472 2.00000 93 -15.8338 2.00000 94 -15.8282 2.00000 95 -13.4607 2.00000 96 -13.3035 2.00000 97 -13.2002 2.00000 98 -13.1175 2.00000 99 -12.9995 2.00000 100 -12.8305 2.00000 101 -12.6547 2.00000 102 -12.5557 2.00000 103 -12.4184 2.00000 104 -12.3683 2.00000 105 -12.2457 2.00000 106 -12.2373 2.00000 107 -12.1602 2.00000 108 -12.0235 2.00000 109 -11.8479 2.00000 110 -11.8346 2.00000 111 -11.7253 2.00000 112 -11.6521 2.00000 113 -11.6511 2.00000 114 -11.5953 2.00000 115 -11.5376 2.00000 116 -11.3520 2.00000 117 -11.3127 2.00000 118 -11.1808 2.00000 119 -11.0848 2.00000 120 -11.0159 2.00000 121 -10.9555 2.00000 122 -10.9448 2.00000 123 -10.8804 2.00000 124 -10.8357 2.00000 125 -10.7417 2.00000 126 -10.7397 2.00000 127 -10.6969 2.00000 128 -10.6514 2.00000 129 -10.5937 2.00000 130 -10.5891 2.00000 131 -10.4903 2.00000 132 -10.4128 2.00000 133 -10.3914 2.00000 134 -10.2157 2.00000 135 -10.1803 2.00000 136 -10.0971 2.00000 137 -10.0820 2.00000 138 -10.0556 2.00000 139 -9.9646 2.00000 140 -9.9519 2.00000 141 -9.6987 2.00000 142 -9.6586 2.00000 143 -9.5190 2.00000 144 -9.4254 2.00000 145 -9.3653 2.00000 146 -9.3647 2.00000 147 -9.3532 2.00000 148 -9.2654 2.00000 149 -9.2244 2.00000 150 -8.9647 2.00000 151 -8.9567 2.00000 152 -8.8985 2.00000 153 -8.8853 2.00000 154 -8.6816 2.00000 155 -8.4079 2.00000 156 -8.3718 2.00000 157 -8.3617 2.00000 158 -8.3123 2.00000 159 -8.2129 2.00000 160 -8.1526 2.00000 161 -8.0386 2.00000 162 -8.0020 2.00000 163 -7.9536 2.00000 164 -7.8898 2.00000 165 -7.8854 2.00000 166 -7.8272 2.00000 167 -7.8039 2.00000 168 -7.7676 2.00000 169 -7.7256 2.00000 170 -7.6489 2.00000 171 -7.6423 2.00000 172 -7.5738 2.00000 173 -7.4980 2.00000 174 -7.4544 2.00000 175 -7.4480 2.00000 176 -7.3329 2.00000 177 -7.3229 2.00000 178 -7.2795 2.00000 179 -7.2792 2.00000 180 -7.2451 2.00000 181 -7.2135 2.00000 182 -7.2055 2.00000 183 -7.1706 2.00000 184 -7.1024 2.00000 185 -7.0784 2.00000 186 -7.0618 2.00000 187 -6.9890 2.00000 188 -6.9725 2.00000 189 -6.9273 2.00000 190 -6.9089 2.00000 191 -6.9023 2.00000 192 -6.8376 2.00000 193 -6.7618 2.00000 194 -6.7155 2.00000 195 -6.6906 2.00000 196 -6.6550 2.00000 197 -6.6208 2.00000 198 -6.5493 2.00000 199 -6.4450 2.00000 200 -6.4230 2.00000 201 -6.4125 2.00000 202 -6.3469 2.00000 203 -6.2302 2.00000 204 -6.2293 2.00000 205 -6.2119 2.00000 206 -6.1286 2.00000 207 -6.1266 2.00000 208 -6.0940 2.00000 209 -6.0810 2.00000 210 -6.0718 2.00000 211 -6.0474 2.00000 212 -6.0356 2.00000 213 -6.0238 2.00000 214 -6.0058 2.00000 215 -6.0049 2.00000 216 -5.9878 2.00000 217 -5.9638 2.00000 218 -5.9377 2.00000 219 -5.9271 2.00000 220 -5.8924 2.00000 221 -5.8874 2.00000 222 -5.8740 2.00000 223 -5.8242 2.00000 224 -5.8232 2.00000 225 -5.7928 2.00000 226 -5.7774 2.00000 227 -5.7745 2.00000 228 -5.7141 2.00000 229 -5.7088 2.00000 230 -5.6805 2.00000 231 -5.6540 2.00000 232 -5.6411 2.00000 233 -5.6281 2.00000 234 -5.5256 2.00000 235 -5.5025 2.00000 236 -5.4667 2.00000 237 -5.3861 2.00000 238 -5.3059 2.00000 239 -5.2805 2.00000 240 -5.2547 2.00000 241 -5.1984 2.00000 242 -5.1657 2.00000 243 -5.1388 2.00000 244 -5.1382 2.00000 245 -5.1253 2.00000 246 -5.0913 2.00000 247 -5.0874 2.00000 248 -5.0738 2.00000 249 -5.0512 2.00000 250 -5.0355 2.00000 251 -5.0174 2.00000 252 -5.0039 2.00000 253 -4.9887 2.00000 254 -4.9833 2.00000 255 -4.9517 2.00000 256 -4.9079 2.00000 257 -4.8797 2.00000 258 -4.8312 2.00000 259 -4.8055 2.00000 260 -4.8004 2.00000 261 -4.7865 2.00000 262 -4.7427 2.00000 263 -4.7315 2.00000 264 -4.7086 2.00000 265 -4.6853 2.00000 266 -4.5796 2.00000 267 -4.4759 2.00000 268 -4.3661 2.00000 269 -3.8797 2.00000 270 -3.7062 2.00000 271 -3.6159 2.00000 272 -3.4727 2.00000 273 -3.1194 2.00000 274 -3.0678 2.00000 275 -3.0648 2.00000 276 -3.0370 2.00000 277 -3.0310 2.00000 278 -2.9519 2.00000 279 -2.9187 2.00000 280 -2.9030 2.00000 281 -0.5685 0.00000 282 0.2157 0.00000 283 0.2529 0.00000 284 0.7032 0.00000 285 1.1263 0.00000 286 1.1669 0.00000 287 1.1969 0.00000 288 1.3557 0.00000 289 1.4578 0.00000 290 1.5574 0.00000 291 1.7181 0.00000 292 1.7557 0.00000 293 1.8083 0.00000 294 1.8541 0.00000 295 1.9744 0.00000 296 2.0300 0.00000 297 2.0816 0.00000 298 2.1765 0.00000 299 2.2388 0.00000 300 2.2443 0.00000 301 2.3349 0.00000 302 2.3819 0.00000 303 2.4374 0.00000 304 2.4678 0.00000 305 2.5685 0.00000 306 2.6383 0.00000 307 2.6983 0.00000 308 2.7747 0.00000 309 2.7900 0.00000 310 2.8104 0.00000 311 2.8486 0.00000 312 2.8571 0.00000 313 2.8992 0.00000 314 2.9596 0.00000 315 3.0445 0.00000 316 3.0475 0.00000 317 3.1355 0.00000 318 3.1587 0.00000 319 3.1660 0.00000 320 3.1898 0.00000 321 3.2795 0.00000 322 3.2826 0.00000 323 3.3363 0.00000 324 3.3712 0.00000 325 3.4192 0.00000 326 3.4242 0.00000 327 3.4896 0.00000 328 3.4948 0.00000 329 3.5537 0.00000 330 3.5546 0.00000 331 3.6072 0.00000 332 3.6606 0.00000 333 3.6640 0.00000 334 3.7110 0.00000 335 3.7228 0.00000 336 3.7394 0.00000 337 3.7744 0.00000 338 3.8103 0.00000 339 3.8725 0.00000 340 3.8890 0.00000 341 3.9171 0.00000 342 3.9269 0.00000 343 3.9870 0.00000 344 4.0108 0.00000 345 4.0201 0.00000 346 4.0489 0.00000 347 4.0504 0.00000 348 4.0859 0.00000 349 4.1101 0.00000 350 4.1175 0.00000 351 4.1797 0.00000 352 4.2176 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8139 2.00000 2 -33.3012 2.00000 3 -33.2238 2.00000 4 -33.2237 2.00000 5 -32.6276 2.00000 6 -32.5462 2.00000 7 -32.3309 2.00000 8 -32.3304 2.00000 9 -27.4925 2.00000 10 -27.4850 2.00000 11 -27.1042 2.00000 12 -27.0969 2.00000 13 -25.5436 2.00000 14 -25.5371 2.00000 15 -25.4645 2.00000 16 -25.4589 2.00000 17 -25.0001 2.00000 18 -24.9982 2.00000 19 -24.7937 2.00000 20 -24.7908 2.00000 21 -24.7616 2.00000 22 -24.7596 2.00000 23 -24.5240 2.00000 24 -24.5223 2.00000 25 -24.2332 2.00000 26 -24.0863 2.00000 27 -23.7336 2.00000 28 -23.7047 2.00000 29 -23.6967 2.00000 30 -23.6822 2.00000 31 -23.3817 2.00000 32 -23.3379 2.00000 33 -23.3203 2.00000 34 -23.2915 2.00000 35 -23.2809 2.00000 36 -23.2727 2.00000 37 -23.1854 2.00000 38 -23.1718 2.00000 39 -23.0727 2.00000 40 -23.0675 2.00000 41 -23.0223 2.00000 42 -22.9666 2.00000 43 -22.9176 2.00000 44 -22.9035 2.00000 45 -22.8517 2.00000 46 -22.7741 2.00000 47 -22.7683 2.00000 48 -22.7541 2.00000 49 -22.7469 2.00000 50 -22.4211 2.00000 51 -21.4636 2.00000 52 -21.4518 2.00000 53 -21.3856 2.00000 54 -21.3823 2.00000 55 -21.3572 2.00000 56 -21.3459 2.00000 57 -21.3277 2.00000 58 -21.3036 2.00000 59 -21.2809 2.00000 60 -21.2658 2.00000 61 -21.2480 2.00000 62 -21.2361 2.00000 63 -18.0150 2.00000 64 -17.9020 2.00000 65 -17.8341 2.00000 66 -17.7906 2.00000 67 -17.7835 2.00000 68 -17.6927 2.00000 69 -17.6778 2.00000 70 -17.3230 2.00000 71 -17.2544 2.00000 72 -17.1609 2.00000 73 -17.1437 2.00000 74 -16.8304 2.00000 75 -16.7853 2.00000 76 -16.7665 2.00000 77 -16.7403 2.00000 78 -16.7265 2.00000 79 -16.7190 2.00000 80 -16.6504 2.00000 81 -16.6493 2.00000 82 -16.5589 2.00000 83 -16.1537 2.00000 84 -16.1458 2.00000 85 -16.0839 2.00000 86 -16.0591 2.00000 87 -16.0472 2.00000 88 -16.0268 2.00000 89 -15.8919 2.00000 90 -15.8766 2.00000 91 -15.8538 2.00000 92 -15.8453 2.00000 93 -15.8344 2.00000 94 -15.8283 2.00000 95 -13.4110 2.00000 96 -13.2541 2.00000 97 -13.1877 2.00000 98 -13.1229 2.00000 99 -13.0591 2.00000 100 -12.9153 2.00000 101 -12.6511 2.00000 102 -12.5554 2.00000 103 -12.4152 2.00000 104 -12.3663 2.00000 105 -12.2457 2.00000 106 -12.2362 2.00000 107 -12.1611 2.00000 108 -12.0213 2.00000 109 -11.8669 2.00000 110 -11.8639 2.00000 111 -11.7429 2.00000 112 -11.6456 2.00000 113 -11.6198 2.00000 114 -11.5261 2.00000 115 -11.5216 2.00000 116 -11.3477 2.00000 117 -11.3214 2.00000 118 -11.2036 2.00000 119 -11.0927 2.00000 120 -11.0524 2.00000 121 -10.9233 2.00000 122 -10.8924 2.00000 123 -10.8832 2.00000 124 -10.8338 2.00000 125 -10.7977 2.00000 126 -10.7913 2.00000 127 -10.7351 2.00000 128 -10.6531 2.00000 129 -10.5848 2.00000 130 -10.5637 2.00000 131 -10.4259 2.00000 132 -10.4254 2.00000 133 -10.3717 2.00000 134 -10.1855 2.00000 135 -10.1703 2.00000 136 -10.0919 2.00000 137 -10.0896 2.00000 138 -10.0593 2.00000 139 -9.9786 2.00000 140 -9.9475 2.00000 141 -9.7177 2.00000 142 -9.6803 2.00000 143 -9.5313 2.00000 144 -9.4294 2.00000 145 -9.4005 2.00000 146 -9.3587 2.00000 147 -9.2999 2.00000 148 -9.2649 2.00000 149 -9.1097 2.00000 150 -9.0401 2.00000 151 -8.9631 2.00000 152 -8.9303 2.00000 153 -8.8839 2.00000 154 -8.6570 2.00000 155 -8.4585 2.00000 156 -8.4075 2.00000 157 -8.3694 2.00000 158 -8.2897 2.00000 159 -8.2052 2.00000 160 -8.1466 2.00000 161 -7.9875 2.00000 162 -7.9826 2.00000 163 -7.9483 2.00000 164 -7.9392 2.00000 165 -7.9053 2.00000 166 -7.8307 2.00000 167 -7.7698 2.00000 168 -7.7609 2.00000 169 -7.7211 2.00000 170 -7.6362 2.00000 171 -7.6258 2.00000 172 -7.5617 2.00000 173 -7.4989 2.00000 174 -7.4769 2.00000 175 -7.4703 2.00000 176 -7.4084 2.00000 177 -7.3908 2.00000 178 -7.2778 2.00000 179 -7.2230 2.00000 180 -7.2059 2.00000 181 -7.1770 2.00000 182 -7.1622 2.00000 183 -7.1135 2.00000 184 -7.0793 2.00000 185 -7.0621 2.00000 186 -7.0368 2.00000 187 -7.0186 2.00000 188 -6.9448 2.00000 189 -6.9413 2.00000 190 -6.8968 2.00000 191 -6.8954 2.00000 192 -6.8175 2.00000 193 -6.8143 2.00000 194 -6.7248 2.00000 195 -6.7239 2.00000 196 -6.7037 2.00000 197 -6.6610 2.00000 198 -6.5469 2.00000 199 -6.4619 2.00000 200 -6.3922 2.00000 201 -6.3423 2.00000 202 -6.3148 2.00000 203 -6.2642 2.00000 204 -6.2305 2.00000 205 -6.1969 2.00000 206 -6.1503 2.00000 207 -6.1171 2.00000 208 -6.0986 2.00000 209 -6.0617 2.00000 210 -6.0409 2.00000 211 -6.0387 2.00000 212 -6.0376 2.00000 213 -6.0242 2.00000 214 -6.0140 2.00000 215 -5.9964 2.00000 216 -5.9837 2.00000 217 -5.9731 2.00000 218 -5.9662 2.00000 219 -5.9416 2.00000 220 -5.9169 2.00000 221 -5.8659 2.00000 222 -5.8559 2.00000 223 -5.8557 2.00000 224 -5.8236 2.00000 225 -5.7956 2.00000 226 -5.7760 2.00000 227 -5.7687 2.00000 228 -5.7610 2.00000 229 -5.7258 2.00000 230 -5.6820 2.00000 231 -5.6738 2.00000 232 -5.6443 2.00000 233 -5.6007 2.00000 234 -5.4815 2.00000 235 -5.4666 2.00000 236 -5.4625 2.00000 237 -5.3750 2.00000 238 -5.3304 2.00000 239 -5.2743 2.00000 240 -5.2633 2.00000 241 -5.1749 2.00000 242 -5.1638 2.00000 243 -5.1616 2.00000 244 -5.1475 2.00000 245 -5.1403 2.00000 246 -5.1125 2.00000 247 -5.1084 2.00000 248 -5.0996 2.00000 249 -5.0733 2.00000 250 -5.0463 2.00000 251 -5.0370 2.00000 252 -5.0024 2.00000 253 -4.9989 2.00000 254 -4.9553 2.00000 255 -4.9023 2.00000 256 -4.8977 2.00000 257 -4.8867 2.00000 258 -4.8742 2.00000 259 -4.8180 2.00000 260 -4.8080 2.00000 261 -4.7939 2.00000 262 -4.7448 2.00000 263 -4.7427 2.00000 264 -4.7087 2.00000 265 -4.6919 2.00000 266 -4.5796 2.00000 267 -4.4756 2.00000 268 -4.3684 2.00000 269 -3.8213 2.00000 270 -3.6675 2.00000 271 -3.6546 2.00000 272 -3.5243 2.00000 273 -3.1230 2.00000 274 -3.0774 2.00000 275 -3.0603 2.00000 276 -3.0447 2.00000 277 -3.0008 2.00000 278 -2.9382 2.00000 279 -2.9363 2.00000 280 -2.9169 2.00000 281 -0.0777 0.00000 282 -0.0430 0.00000 283 0.5432 0.00000 284 0.7102 0.00000 285 0.7423 0.00000 286 0.9023 0.00000 287 0.9385 0.00000 288 1.2264 0.00000 289 1.6083 0.00000 290 1.7099 0.00000 291 1.7141 0.00000 292 1.7783 0.00000 293 1.8638 0.00000 294 1.8781 0.00000 295 1.9635 0.00000 296 2.0793 0.00000 297 2.1105 0.00000 298 2.1396 0.00000 299 2.2201 0.00000 300 2.3434 0.00000 301 2.3800 0.00000 302 2.4194 0.00000 303 2.5179 0.00000 304 2.5350 0.00000 305 2.5917 0.00000 306 2.6374 0.00000 307 2.6798 0.00000 308 2.6832 0.00000 309 2.7617 0.00000 310 2.7856 0.00000 311 2.8271 0.00000 312 2.8884 0.00000 313 2.9127 0.00000 314 2.9876 0.00000 315 3.0266 0.00000 316 3.0869 0.00000 317 3.1616 0.00000 318 3.1638 0.00000 319 3.2134 0.00000 320 3.2184 0.00000 321 3.2399 0.00000 322 3.2677 0.00000 323 3.2687 0.00000 324 3.3443 0.00000 325 3.3683 0.00000 326 3.4095 0.00000 327 3.4429 0.00000 328 3.4694 0.00000 329 3.5396 0.00000 330 3.5624 0.00000 331 3.6043 0.00000 332 3.6447 0.00000 333 3.6711 0.00000 334 3.7240 0.00000 335 3.7392 0.00000 336 3.7460 0.00000 337 3.7721 0.00000 338 3.7900 0.00000 339 3.8003 0.00000 340 3.8046 0.00000 341 3.8689 0.00000 342 3.8817 0.00000 343 3.9067 0.00000 344 3.9149 0.00000 345 3.9575 0.00000 346 4.0321 0.00000 347 4.0446 0.00000 348 4.0612 0.00000 349 4.1034 0.00000 350 4.1139 0.00000 351 4.1567 0.00000 352 4.1674 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.522 -1.098 -0.000 0.001 -0.001 -0.000 0.001 -0.001 -1.098 -1.334 -0.000 0.003 -0.002 -0.000 0.003 -0.002 -0.000 -0.000 -18.266 0.000 -0.000 -17.967 0.000 -0.000 0.001 0.003 0.000 -18.271 0.007 0.000 -17.971 0.007 -0.001 -0.002 -0.000 0.007 -18.263 -0.000 0.007 -17.964 -0.000 -0.000 -17.967 0.000 -0.000 -17.665 0.000 -0.000 0.001 0.003 0.000 -17.971 0.007 0.000 -17.669 0.006 -0.001 -0.002 -0.000 0.007 -17.964 -0.000 0.006 -17.662 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 0.000 0.000 0.002 -0.000 -0.000 0.002 -0.000 -0.000 -0.003 -0.001 0.000 0.003 0.001 0.000 0.003 0.001 0.005 0.001 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.023 0.000 -0.047 0.023 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.196 0.000 -0.222 0.099 0.000 0.189 -0.083 0.000 0.000 -0.008 0.007 0.001 0.000 0.000 3.111 0.000 0.000 -1.104 0.000 0.000 0.058 -0.034 0.000 0.000 0.000 0.047 -0.222 0.000 2.636 0.357 0.000 -0.685 -0.287 0.000 0.000 -0.043 0.007 0.005 -0.023 0.099 0.000 0.357 3.164 0.000 -0.287 -1.132 0.000 0.000 -0.015 -0.025 -0.026 0.000 0.000 -1.104 0.000 0.000 1.107 0.000 0.000 -0.050 0.027 0.000 0.000 0.000 -0.047 0.189 0.000 -0.685 -0.287 0.000 0.743 0.219 0.000 0.000 0.034 -0.005 -0.005 0.023 -0.083 0.000 -0.287 -1.132 0.000 0.219 1.111 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.058 0.000 0.000 -0.050 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.034 0.000 0.000 0.027 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.043 -0.015 0.000 0.034 0.012 0.000 0.000 0.005 -0.001 -0.000 -0.004 0.007 0.000 0.007 -0.025 0.000 -0.005 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.005 -0.026 0.000 -0.005 0.025 0.000 0.000 -0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130433 Edisp (eV): -9.53466 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127603.36502126876.61517************ 0.00000 -0.00000 701.77463 Hartree136603.00483136567.38018************ -0.00000 -0.00000 438.85780 E(xc) -2505.50576 -2509.34436 -2506.57991 0.00000 0.00000 2.12630 Local ************************255036.60567 -0.00000 0.00000 -1093.00651 n-local -683.01647 -691.80667 -680.65303 0.00000 -0.00000 -2.87876 augment 154.23338 169.87819 156.23887 -0.00000 -0.00000 -2.50673 Kinetic 10152.80952 10372.36408 10182.86953 -0.00000 -0.00000 -44.53256 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.71033 -11.23411 -8.36987 0.00000 -0.00000 0.43413 ------------------------------------------------------------------------------------- Total -5.72129 -5.83307 -3.70392 0.00000 0.00000 0.26829 in kB -2.37839 -2.42486 -1.53976 0.00000 0.00000 0.11153 external pressure = -2.11 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.614E+02 0.365E-11 0.133E+04 0.608E+02 0.214E-13 -.133E+04 0.642E+00 0.000E+00 -.134E+01 0.638E-04 0.372E-12 0.326E-02 -.474E+02 -.779E-13 0.868E+03 0.470E+02 -.379E-13 -.865E+03 0.410E+00 0.000E+00 -.316E+01 0.112E-02 -.728E-12 0.285E-02 0.889E+02 -.631E+02 0.676E+03 -.891E+02 0.628E+02 -.673E+03 0.114E+00 0.338E+00 -.249E+01 0.112E-02 0.186E-03 0.345E-02 0.889E+02 0.631E+02 0.676E+03 -.891E+02 -.628E+02 -.673E+03 0.114E+00 -.338E+00 -.249E+01 0.112E-02 -.186E-03 0.345E-02 -.878E+02 0.276E-12 0.776E+03 0.874E+02 -.120E-13 -.775E+03 0.393E+00 0.000E+00 -.637E+00 -.146E-02 0.171E-11 0.189E-02 -.596E+02 0.326E-12 0.135E+04 0.583E+02 -.115E-13 -.134E+04 0.128E+01 0.000E+00 -.252E+01 -.574E-03 0.236E-13 0.286E-02 -.555E+01 -.482E+02 0.135E+04 0.667E+01 0.487E+02 -.135E+04 -.103E+01 -.405E+00 -.304E+01 -.281E-03 -.170E-02 0.361E-02 -.555E+01 0.482E+02 0.135E+04 0.667E+01 -.487E+02 -.135E+04 -.103E+01 0.405E+00 -.304E+01 -.281E-03 0.170E-02 0.361E-02 -.584E+01 0.219E+02 0.231E+03 0.549E+01 -.212E+02 -.230E+03 0.358E+00 -.679E+00 -.111E+01 -.105E-03 0.687E-03 0.121E-02 -.584E+01 -.219E+02 0.231E+03 0.549E+01 0.212E+02 -.230E+03 0.358E+00 0.679E+00 -.111E+01 -.105E-03 -.687E-03 0.121E-02 -.134E+02 0.680E+01 -.129E+03 0.133E+02 -.619E+01 0.131E+03 0.548E-01 -.599E+00 -.195E+01 0.202E-03 -.544E-04 -.942E-03 -.134E+02 -.680E+01 -.129E+03 0.133E+02 0.619E+01 0.131E+03 0.548E-01 0.599E+00 -.195E+01 0.202E-03 0.544E-04 -.942E-03 0.105E+02 0.280E-12 -.154E+03 -.108E+02 -.217E-14 0.155E+03 0.323E+00 0.000E+00 -.141E+01 -.129E-03 0.150E-12 -.178E-02 0.474E+01 0.224E-12 -.138E+03 -.452E+01 -.201E-14 0.139E+03 -.236E+00 0.000E+00 -.130E+01 0.470E-04 0.198E-12 -.493E-03 -.731E+00 0.181E+02 -.153E+03 0.420E+00 -.180E+02 0.155E+03 0.302E+00 -.622E-01 -.186E+01 -.340E-03 -.136E-04 -.127E-02 -.731E+00 -.181E+02 -.153E+03 0.420E+00 0.180E+02 0.155E+03 0.302E+00 0.622E-01 -.186E+01 -.340E-03 0.136E-04 -.127E-02 0.602E+01 0.270E+02 0.800E+02 -.630E+01 -.290E+02 -.759E+02 0.303E+00 0.200E+01 -.418E+01 -.101E-02 -.476E-03 -.293E-02 0.602E+01 -.270E+02 0.800E+02 -.630E+01 0.290E+02 -.759E+02 0.303E+00 -.200E+01 -.418E+01 -.101E-02 0.476E-03 -.293E-02 -.186E+01 0.131E+02 0.104E+03 0.319E+01 -.136E+02 -.104E+03 -.131E+01 0.551E+00 -.529E+00 0.177E-02 0.347E-02 0.761E-03 -.186E+01 -.131E+02 0.104E+03 0.319E+01 0.136E+02 -.104E+03 -.131E+01 -.551E+00 -.529E+00 0.177E-02 -.347E-02 0.761E-03 0.223E+02 0.429E+02 -.860E+03 -.205E+02 -.434E+02 0.867E+03 -.183E+01 0.492E+00 -.685E+01 -.316E-04 -.214E-02 -.482E-02 0.223E+02 -.429E+02 -.860E+03 -.205E+02 0.434E+02 0.867E+03 -.183E+01 -.492E+00 -.685E+01 -.316E-04 0.214E-02 -.482E-02 -.724E+01 0.151E+02 -.848E+03 0.801E+01 -.138E+02 0.855E+03 -.787E+00 -.129E+01 -.766E+01 0.177E-02 0.114E-02 -.546E-02 -.724E+01 -.151E+02 -.848E+03 0.801E+01 0.138E+02 0.855E+03 -.787E+00 0.129E+01 -.766E+01 0.177E-02 -.114E-02 -.546E-02 0.129E+02 0.432E-12 0.864E+03 -.128E+02 -.140E-13 -.864E+03 -.169E+00 0.000E+00 0.124E+00 -.366E-03 -.269E-12 0.192E-02 -.676E+02 0.700E-11 0.291E+03 0.677E+02 0.628E-14 -.290E+03 -.193E+00 0.000E+00 -.767E+00 0.349E-03 -.114E-11 0.165E-02 -.488E+02 -.542E+02 0.622E+03 0.492E+02 0.545E+02 -.622E+03 -.335E+00 -.251E+00 -.695E+00 -.641E-03 0.176E-03 0.174E-02 -.488E+02 0.542E+02 0.622E+03 0.492E+02 -.545E+02 -.622E+03 -.335E+00 0.251E+00 -.695E+00 -.641E-03 -.176E-03 0.174E-02 0.144E+02 -.947E-13 0.100E+04 -.139E+02 -.249E-13 -.100E+04 -.587E+00 0.000E+00 0.546E+00 0.856E-03 0.111E-12 0.197E-02 0.269E+02 0.559E-11 0.110E+04 -.274E+02 -.107E-13 -.110E+04 0.561E+00 0.000E+00 0.630E+00 -.123E-03 0.532E-14 0.260E-02 0.478E+02 -.354E+02 0.110E+04 -.484E+02 0.358E+02 -.110E+04 0.537E+00 -.398E+00 0.101E+01 0.286E-03 -.110E-02 0.118E-02 0.478E+02 0.354E+02 0.110E+04 -.484E+02 -.358E+02 -.110E+04 0.537E+00 0.398E+00 0.101E+01 0.286E-03 0.110E-02 0.118E-02 -.137E+03 -.148E+03 -.145E+03 0.162E+03 0.178E+03 0.163E+03 -.251E+02 -.296E+02 -.179E+02 0.318E-02 0.315E-02 0.133E-02 -.137E+03 0.148E+03 -.145E+03 0.162E+03 -.178E+03 0.163E+03 -.251E+02 0.296E+02 -.179E+02 0.318E-02 -.315E-02 0.133E-02 -.128E+03 0.247E+03 -.256E+02 0.155E+03 -.283E+03 0.314E+02 -.269E+02 0.360E+02 -.580E+01 -.291E-02 0.248E-02 -.134E-02 -.128E+03 -.247E+03 -.256E+02 0.155E+03 0.283E+03 0.314E+02 -.269E+02 -.360E+02 -.580E+01 -.291E-02 -.248E-02 -.134E-02 0.238E+03 0.608E+02 -.130E+03 -.280E+03 -.673E+02 0.146E+03 0.427E+02 0.646E+01 -.162E+02 0.462E-03 -.122E-02 -.206E-02 0.238E+03 -.608E+02 -.130E+03 -.280E+03 0.673E+02 0.146E+03 0.427E+02 -.646E+01 -.162E+02 0.462E-03 0.122E-02 -.206E-02 -.927E+02 -.198E+03 -.864E+02 0.107E+03 0.236E+03 0.982E+02 -.145E+02 -.379E+02 -.118E+02 -.483E-03 -.143E-02 -.239E-02 -.927E+02 0.198E+03 -.864E+02 0.107E+03 -.236E+03 0.982E+02 -.145E+02 0.379E+02 -.118E+02 -.483E-03 0.143E-02 -.239E-02 -.673E+02 0.216E+03 -.714E+02 0.760E+02 -.255E+03 0.834E+02 -.874E+01 0.396E+02 -.121E+02 0.912E-03 0.256E-03 0.110E-02 -.673E+02 -.216E+03 -.714E+02 0.760E+02 0.255E+03 0.834E+02 -.874E+01 -.396E+02 -.121E+02 0.912E-03 -.256E-03 0.110E-02 0.204E+03 -.295E+02 0.863E+01 -.242E+03 0.404E+02 -.164E+01 0.377E+02 -.109E+02 -.702E+01 -.136E-02 0.136E-02 0.566E-03 0.204E+03 0.295E+02 0.863E+01 -.242E+03 -.404E+02 -.164E+01 0.377E+02 0.109E+02 -.702E+01 -.136E-02 -.136E-02 0.566E-03 0.155E+02 -.202E+02 0.613E+03 -.207E+02 0.309E+02 -.645E+03 0.524E+01 -.107E+02 0.328E+02 0.283E-03 0.685E-03 0.257E-03 0.155E+02 0.202E+02 0.613E+03 -.207E+02 -.309E+02 -.645E+03 0.524E+01 0.107E+02 0.328E+02 0.283E-03 -.685E-03 0.257E-03 -.659E+02 0.196E+02 0.651E+03 0.736E+02 -.187E+02 -.692E+03 -.777E+01 -.858E+00 0.412E+02 0.872E-03 0.177E-02 0.930E-04 -.659E+02 -.196E+02 0.651E+03 0.736E+02 0.187E+02 -.692E+03 -.777E+01 0.858E+00 0.412E+02 0.872E-03 -.177E-02 0.930E-04 0.130E+03 -.851E-13 -.162E+03 -.941E+02 0.428E-13 0.178E+03 -.361E+02 0.000E+00 -.165E+02 -.101E-02 0.911E-13 0.185E-03 -.369E+02 0.470E+02 0.625E+03 0.586E+02 -.288E+02 -.630E+03 -.217E+02 -.182E+02 0.497E+01 -.587E-05 0.156E-02 0.354E-02 -.369E+02 -.470E+02 0.625E+03 0.586E+02 0.288E+02 -.630E+03 -.217E+02 0.182E+02 0.497E+01 -.587E-05 -.156E-02 0.354E-02 -.187E+03 -.113E+03 -.220E+03 0.209E+03 0.110E+03 0.257E+03 -.220E+02 0.283E+01 -.368E+02 0.102E-03 -.114E-02 -.169E-02 -.187E+03 0.113E+03 -.220E+03 0.209E+03 -.110E+03 0.257E+03 -.220E+02 -.283E+01 -.368E+02 0.102E-03 0.114E-02 -.169E-02 -.228E+02 0.157E+03 -.297E+03 -.494E+01 -.147E+03 0.322E+03 0.278E+02 -.934E+01 -.254E+02 0.371E-05 0.225E-02 -.212E-02 -.228E+02 -.157E+03 -.297E+03 -.494E+01 0.147E+03 0.322E+03 0.278E+02 0.934E+01 -.254E+02 0.371E-05 -.225E-02 -.212E-02 0.471E+02 0.681E+02 0.542E+03 -.568E+02 -.431E+02 -.558E+03 0.968E+01 -.250E+02 0.162E+02 -.673E-03 0.159E-02 0.273E-02 0.471E+02 -.681E+02 0.542E+03 -.568E+02 0.431E+02 -.558E+03 0.968E+01 0.250E+02 0.162E+02 -.673E-03 -.159E-02 0.273E-02 0.734E+02 -.250E+03 -.655E+03 -.841E+02 0.285E+03 0.644E+03 0.107E+02 -.349E+02 0.111E+02 0.871E-03 0.505E-03 -.442E-02 0.734E+02 0.250E+03 -.655E+03 -.841E+02 -.285E+03 0.644E+03 0.107E+02 0.349E+02 0.111E+02 0.871E-03 -.505E-03 -.442E-02 0.133E+03 0.289E+03 -.746E+03 -.149E+03 -.322E+03 0.740E+03 0.159E+02 0.334E+02 0.644E+01 -.564E-03 -.788E-03 -.592E-02 0.133E+03 -.289E+03 -.746E+03 -.149E+03 0.322E+03 0.740E+03 0.159E+02 -.334E+02 0.644E+01 -.564E-03 0.788E-03 -.592E-02 -.260E+03 0.198E+02 -.650E+03 0.297E+03 -.144E+02 0.636E+03 -.362E+02 -.545E+01 0.139E+02 -.104E-02 -.408E-03 -.497E-02 -.260E+03 -.198E+02 -.650E+03 0.297E+03 0.144E+02 0.636E+03 -.362E+02 0.545E+01 0.139E+02 -.104E-02 0.408E-03 -.497E-02 0.183E+03 -.198E+03 -.727E+03 -.204E+03 0.226E+03 0.719E+03 0.209E+02 -.280E+02 0.807E+01 0.142E-03 -.323E-02 -.474E-02 0.183E+03 0.198E+03 -.727E+03 -.204E+03 -.226E+03 0.719E+03 0.209E+02 0.280E+02 0.807E+01 0.142E-03 0.323E-02 -.474E-02 0.135E+03 0.221E+03 -.660E+03 -.152E+03 -.247E+03 0.649E+03 0.171E+02 0.264E+02 0.111E+02 0.226E-03 0.101E-02 -.248E-02 0.135E+03 -.221E+03 -.660E+03 -.152E+03 0.247E+03 0.649E+03 0.171E+02 -.264E+02 0.111E+02 0.226E-03 -.101E-02 -.248E-02 -.281E+03 0.514E+02 -.747E+03 0.320E+03 -.585E+02 0.741E+03 -.398E+02 0.711E+01 0.538E+01 -.990E-04 0.279E-03 -.457E-02 -.281E+03 -.514E+02 -.747E+03 0.320E+03 0.585E+02 0.741E+03 -.398E+02 -.711E+01 0.538E+01 -.990E-04 -.279E-03 -.457E-02 -.163E+01 0.485E+02 -.125E+04 0.640E+01 -.477E+02 0.131E+04 -.479E+01 -.815E+00 -.531E+02 0.195E-03 -.263E-03 -.282E-02 -.163E+01 -.485E+02 -.125E+04 0.640E+01 0.477E+02 0.131E+04 -.479E+01 0.815E+00 -.531E+02 0.195E-03 0.263E-03 -.282E-02 0.314E+02 0.233E+02 -.125E+04 -.383E+02 -.248E+02 0.130E+04 0.692E+01 0.147E+01 -.536E+02 0.134E-03 -.703E-03 -.427E-02 0.314E+02 -.233E+02 -.125E+04 -.383E+02 0.248E+02 0.130E+04 0.692E+01 -.147E+01 -.536E+02 0.134E-03 0.703E-03 -.427E-02 -.132E+03 0.109E-12 -.606E+03 0.100E+03 -.195E-13 0.588E+03 0.313E+02 0.000E+00 0.186E+02 -.596E-03 0.135E-11 -.254E-02 0.141E+03 0.326E-11 -.260E+03 -.105E+03 -.266E-14 0.269E+03 -.354E+02 0.000E+00 -.856E+01 -.110E-02 0.198E-12 -.313E-02 -.144E+03 -.564E-13 -.570E+03 0.113E+03 -.214E-13 0.560E+03 0.309E+02 0.000E+00 0.104E+02 0.484E-03 -.463E-13 -.352E-02 -.294E+01 -.672E+02 0.902E+03 -.533E+01 0.996E+02 -.907E+03 0.828E+01 -.324E+02 0.551E+01 -.190E-03 -.129E-02 0.278E-02 -.294E+01 0.672E+02 0.902E+03 -.533E+01 -.996E+02 -.907E+03 0.828E+01 0.324E+02 0.551E+01 -.190E-03 0.129E-02 0.278E-02 0.125E+03 -.127E+03 -.577E+03 -.125E+03 0.126E+03 0.539E+03 -.192E+00 0.986E+00 0.383E+02 -.124E-02 -.237E-03 -.404E-02 0.125E+03 0.127E+03 -.577E+03 -.125E+03 -.126E+03 0.539E+03 -.192E+00 -.986E+00 0.383E+02 -.124E-02 0.237E-03 -.404E-02 0.102E+03 0.169E+03 -.537E+03 -.109E+03 -.170E+03 0.501E+03 0.692E+01 0.112E+01 0.356E+02 -.185E-03 -.325E-03 -.293E-02 0.102E+03 -.169E+03 -.537E+03 -.109E+03 0.170E+03 0.501E+03 0.692E+01 -.112E+01 0.356E+02 -.185E-03 0.325E-03 -.293E-02 0.140E+02 0.325E+01 0.868E+03 0.749E+01 0.636E+01 -.844E+03 -.215E+02 -.960E+01 -.235E+02 0.475E-03 -.120E-02 0.308E-02 0.140E+02 -.325E+01 0.868E+03 0.749E+01 -.636E+01 -.844E+03 -.215E+02 0.960E+01 -.235E+02 0.475E-03 0.120E-02 0.308E-02 0.638E+02 -.382E-12 0.278E+03 -.407E+02 0.204E-13 -.246E+03 -.231E+02 0.000E+00 -.321E+02 0.887E-03 0.963E-12 0.167E-02 -.132E+03 0.552E-12 -.941E+03 0.135E+03 -.168E-13 0.901E+03 -.285E+01 0.000E+00 0.401E+02 0.940E-03 -.110E-12 -.375E-02 0.400E+02 -.319E-13 0.893E+02 -.417E+02 -.333E-14 -.977E+02 0.164E+01 0.000E+00 0.833E+01 -.139E-03 -.318E-13 0.330E-03 0.913E+02 -.319E-12 -.880E+02 -.985E+02 0.325E-14 0.924E+02 0.721E+01 0.000E+00 -.446E+01 0.347E-04 0.521E-13 -.239E-03 0.529E+02 0.107E+02 0.150E+03 -.587E+02 -.110E+02 -.154E+03 0.573E+01 0.217E+00 0.383E+01 0.144E-05 0.292E-03 0.603E-03 0.529E+02 -.107E+02 0.150E+03 -.587E+02 0.110E+02 -.154E+03 0.573E+01 -.217E+00 0.383E+01 0.144E-05 -.292E-03 0.603E-03 -.183E+01 0.543E+02 0.313E+02 0.168E+01 -.597E+02 -.261E+02 0.129E+00 0.534E+01 -.514E+01 -.506E-04 0.273E-03 0.626E-03 -.183E+01 -.543E+02 0.313E+02 0.168E+01 0.597E+02 -.261E+02 0.129E+00 -.534E+01 -.514E+01 -.506E-04 -.273E-03 0.626E-03 -.425E+02 -.730E+01 0.733E+02 0.454E+02 0.571E+01 -.809E+02 -.284E+01 0.164E+01 0.755E+01 -.248E-05 -.200E-03 -.508E-04 -.425E+02 0.730E+01 0.733E+02 0.454E+02 -.571E+01 -.809E+02 -.284E+01 -.164E+01 0.755E+01 -.248E-05 0.200E-03 -.508E-04 0.196E+02 -.449E+02 -.174E+02 -.267E+02 0.483E+02 0.168E+02 0.703E+01 -.343E+01 0.556E+00 -.536E-04 -.297E-03 -.414E-03 0.196E+02 0.449E+02 -.174E+02 -.267E+02 -.483E+02 0.168E+02 0.703E+01 0.343E+01 0.556E+00 -.536E-04 0.297E-03 -.414E-03 -.653E+02 0.271E+02 -.610E+02 0.732E+02 -.261E+02 0.626E+02 -.789E+01 -.106E+01 -.157E+01 -.156E-03 0.238E-03 -.503E-03 -.653E+02 -.271E+02 -.610E+02 0.732E+02 0.261E+02 0.626E+02 -.789E+01 0.106E+01 -.157E+01 -.156E-03 -.238E-03 -.503E-03 -.299E+01 0.546E+02 0.507E+02 0.201E+01 -.588E+02 -.578E+02 0.102E+01 0.417E+01 0.707E+01 -.309E-04 0.520E-03 -.260E-04 -.299E+01 -.546E+02 0.507E+02 0.201E+01 0.588E+02 -.578E+02 0.102E+01 -.417E+01 0.707E+01 -.309E-04 -.520E-03 -.260E-04 0.930E+01 0.886E+02 0.982E+02 -.943E+01 -.966E+02 -.995E+02 0.149E+00 0.786E+01 0.133E+01 -.104E-03 0.328E-03 0.478E-03 0.930E+01 -.886E+02 0.982E+02 -.943E+01 0.966E+02 -.995E+02 0.149E+00 -.786E+01 0.133E+01 -.104E-03 -.328E-03 0.478E-03 -.152E+02 0.313E+01 0.133E+02 0.187E+02 -.200E+01 -.724E+01 -.345E+01 -.116E+01 -.605E+01 -.137E-03 0.253E-03 0.324E-03 -.152E+02 -.313E+01 0.133E+02 0.187E+02 0.200E+01 -.724E+01 -.345E+01 0.116E+01 -.605E+01 -.137E-03 -.253E-03 0.324E-03 -.348E+02 0.816E-12 -.220E+03 0.355E+02 0.180E-16 0.228E+03 -.709E+00 0.000E+00 -.848E+01 -.621E-04 0.194E-12 -.677E-03 -.956E+02 0.257E-12 -.594E+02 0.103E+03 0.211E-15 0.559E+02 -.779E+01 0.000E+00 0.349E+01 -.175E-03 0.151E-12 -.294E-03 0.443E+02 0.743E-13 0.530E+02 -.470E+02 -.122E-14 -.607E+02 0.271E+01 0.000E+00 0.764E+01 0.324E-04 0.920E-13 -.243E-03 -.394E+02 -.728E-12 -.180E+03 0.405E+02 -.361E-15 0.187E+03 -.106E+01 0.000E+00 -.704E+01 0.280E-03 -.191E-13 -.767E-03 0.936E+02 0.230E-12 -.115E+03 -.100E+03 0.135E-14 0.120E+03 0.667E+01 0.000E+00 -.522E+01 -.179E-03 0.227E-13 -.474E-03 -.105E+03 0.147E-12 -.515E+02 0.112E+03 0.382E-14 0.478E+02 -.761E+01 0.000E+00 0.376E+01 0.293E-03 -.182E-13 -.628E-03 -.509E+02 0.219E+02 0.971E+02 0.561E+02 -.243E+02 -.934E+02 -.511E+01 0.237E+01 -.379E+01 -.830E-04 -.185E-03 0.464E-03 -.509E+02 -.219E+02 0.971E+02 0.561E+02 0.243E+02 -.934E+02 -.511E+01 -.237E+01 -.379E+01 -.830E-04 0.185E-03 0.464E-03 0.197E+02 0.486E+02 0.194E+03 -.218E+02 -.547E+02 -.198E+03 0.211E+01 0.609E+01 0.402E+01 -.244E-04 -.144E-03 0.423E-03 0.197E+02 -.486E+02 0.194E+03 -.218E+02 0.547E+02 -.198E+03 0.211E+01 -.609E+01 0.402E+01 -.244E-04 0.144E-03 0.423E-03 0.626E+02 -.185E+02 -.168E+03 -.692E+02 0.167E+02 0.173E+03 0.661E+01 0.182E+01 -.453E+01 0.144E-03 -.479E-05 -.871E-03 0.626E+02 0.185E+02 -.168E+03 -.692E+02 -.167E+02 0.173E+03 0.661E+01 -.182E+01 -.453E+01 0.144E-03 0.479E-05 -.871E-03 -.977E+01 -.458E+02 -.162E+03 0.155E+02 0.492E+02 0.166E+03 -.580E+01 -.337E+01 -.373E+01 -.711E-03 -.182E-03 -.912E-03 -.977E+01 0.458E+02 -.162E+03 0.155E+02 -.492E+02 0.166E+03 -.580E+01 0.337E+01 -.373E+01 -.711E-03 0.182E-03 -.912E-03 0.458E+02 0.167E+02 -.187E+03 -.506E+02 -.141E+02 0.193E+03 0.472E+01 -.262E+01 -.613E+01 -.512E-04 -.971E-04 -.680E-03 0.458E+02 -.167E+02 -.187E+03 -.506E+02 0.141E+02 0.193E+03 0.472E+01 0.262E+01 -.613E+01 -.512E-04 0.971E-04 -.680E-03 -.113E+02 0.505E+02 -.134E+03 0.169E+02 -.536E+02 0.137E+03 -.560E+01 0.318E+01 -.231E+01 -.120E-03 -.600E-04 -.480E-03 -.113E+02 -.505E+02 -.134E+03 0.169E+02 0.536E+02 0.137E+03 -.560E+01 -.318E+01 -.231E+01 -.120E-03 0.600E-04 -.480E-03 0.181E+02 0.690E+02 0.167E+03 -.194E+02 -.766E+02 -.169E+03 0.131E+01 0.754E+01 0.163E+01 0.108E-03 -.166E-03 0.454E-03 0.181E+02 -.690E+02 0.167E+03 -.194E+02 0.766E+02 -.169E+03 0.131E+01 -.754E+01 0.163E+01 0.108E-03 0.166E-03 0.454E-03 0.461E+02 -.377E+02 0.198E+03 -.506E+02 0.426E+02 -.203E+03 0.446E+01 -.490E+01 0.434E+01 0.783E-04 -.217E-03 0.404E-03 0.461E+02 0.377E+02 0.198E+03 -.506E+02 -.426E+02 -.203E+03 0.446E+01 0.490E+01 0.434E+01 0.783E-04 0.217E-03 0.404E-03 -.166E+02 -.340E-12 0.147E+03 0.194E+02 -.233E-14 -.153E+03 -.277E+01 0.000E+00 0.678E+01 0.144E-03 0.122E-12 0.414E-03 0.621E+02 0.138E-12 -.208E+03 -.695E+02 -.936E-16 0.212E+03 0.736E+01 0.000E+00 -.420E+01 0.349E-03 0.335E-13 -.397E-03 0.853E+02 0.142E-12 0.525E+02 -.936E+02 -.999E-15 -.531E+02 0.824E+01 0.000E+00 0.559E+00 0.172E-03 0.158E-12 0.187E-03 -.824E+02 0.331E-12 -.207E+03 0.889E+02 0.156E-14 0.212E+03 -.654E+01 0.000E+00 -.540E+01 0.352E-03 -.405E-13 -.429E-03 ----------------------------------------------------------------------------------------------- 0.659E+02 0.391E-10 0.132E+03 -.540E-12 -.445E-13 -.287E-11 -.659E+02 0.000E+00 -.132E+03 0.179E-02 0.513E-11 -.754E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.92904 8.02780 1.57866 0.002274 0.000000 0.006147 4.44912 8.02780 4.11043 0.005326 0.000000 -0.010197 5.59555 13.18573 4.55087 -0.001342 0.004176 -0.005622 5.59555 2.86987 4.55087 -0.001342 -0.004176 -0.005622 0.03824 0.00000 4.19998 0.001976 0.000000 -0.001683 3.42186 0.00000 1.33892 -0.002007 0.000000 0.000850 2.87710 4.95175 2.19477 -0.002105 0.003771 0.001696 2.87710 11.10385 2.19477 -0.002105 -0.003771 0.001696 8.88232 12.19403 3.26674 0.002371 -0.015951 -0.012684 8.88232 3.86157 3.26674 0.002371 0.015951 -0.012684 1.39132 12.18135 7.97617 -0.003369 0.004705 -0.007081 1.39132 3.87425 7.97617 -0.003369 -0.004705 -0.007081 8.39978 0.00000 8.22871 -0.003294 0.000000 0.013152 3.47030 8.02780 8.00173 -0.000231 0.000000 -0.004799 6.14255 11.81205 8.21553 0.000029 -0.004176 -0.000599 6.14255 4.24355 8.21553 0.000029 0.004176 -0.000599 8.52786 13.36819 6.15263 0.011021 -0.021653 0.010463 8.52786 2.68741 6.15263 0.011021 0.021653 0.010463 3.78974 10.75393 5.96514 0.010441 0.000700 0.003224 3.78974 5.30167 5.96514 0.010441 -0.000700 0.003224 8.52271 13.28086 9.88759 0.002190 -0.010368 0.014829 8.52271 2.77474 9.88759 0.002190 0.010368 0.014829 3.54692 10.75751 9.82958 0.021011 0.013636 0.011382 3.54692 5.29809 9.82958 0.021011 -0.013636 0.011382 1.37084 8.02780 2.80159 -0.001433 0.000000 -0.001560 7.54278 8.02780 4.89069 0.001690 0.000000 0.001060 2.77802 14.11816 3.69029 -0.002394 -0.000788 0.000302 2.77802 1.93744 3.69029 -0.002394 0.000788 0.000302 6.45658 0.00000 1.98562 0.003664 0.000000 -0.006527 0.41942 0.00000 1.01476 -0.001411 0.000000 0.006549 5.68957 5.70573 1.19324 0.005307 -0.001609 -0.010868 5.68957 10.34987 1.19324 0.005307 0.001609 -0.010868 4.73472 11.69280 6.61066 -0.027393 -0.021930 -0.022860 4.73472 4.36280 6.61066 -0.027393 0.021930 -0.022860 9.48373 12.28595 6.43404 0.002562 -0.009252 -0.003105 9.48373 3.76965 6.43404 0.002562 0.009252 -0.003105 7.18481 13.07812 6.65612 -0.009272 0.001370 0.003724 7.18481 2.97748 6.65612 -0.009272 -0.001370 0.003724 9.04239 14.68819 6.61251 -0.003291 0.000622 -0.010900 9.04239 1.36741 6.61251 -0.003291 -0.000622 -0.010900 4.00340 9.36795 6.43986 -0.015088 0.012869 -0.016682 4.00340 6.68765 6.43986 -0.015088 -0.012869 -0.016682 2.37228 11.19571 6.21521 0.008464 0.006197 -0.005166 2.37228 4.85989 6.21521 0.008464 -0.006197 -0.005166 8.42091 13.50331 4.62407 -0.016212 -0.000212 0.012157 8.42091 2.55229 4.62407 -0.016212 0.000212 0.012157 4.03358 10.77327 4.48440 0.002286 0.002333 0.010015 4.03358 5.28233 4.48440 0.002286 -0.002333 0.010015 1.51190 8.02780 7.09537 0.004967 0.000000 0.009801 7.78549 10.52445 3.22917 0.019011 -0.006352 -0.014010 7.78549 5.53115 3.22917 0.019011 0.006352 -0.014010 2.09678 14.00552 7.09773 0.005050 0.020621 0.001097 2.09678 2.05008 7.09773 0.005050 -0.020621 0.001097 7.27709 10.16079 7.46105 0.020421 -0.025871 0.018916 7.27709 5.89481 7.46105 0.020421 0.025871 0.018916 0.80618 11.00163 4.01312 -0.000826 0.000382 -0.008295 0.80618 5.05397 4.01312 -0.000826 -0.000382 -0.008295 2.94159 11.99195 9.19551 0.012372 -0.005020 -0.011250 2.94159 4.06365 9.19551 0.012372 0.005020 -0.011250 7.74863 12.06693 9.41248 -0.005147 0.003581 0.013345 7.74863 3.98867 9.41248 -0.005147 -0.003581 0.013345 0.23813 13.25378 9.18500 0.011176 -0.016108 0.003898 0.23813 2.80182 9.18500 0.011176 0.016108 0.003898 7.76751 14.50746 9.37736 0.001021 0.013080 -0.004979 7.76751 1.54814 9.37736 0.001021 -0.013080 -0.004979 2.83301 9.56653 9.15887 0.004131 -0.007526 -0.015389 2.83301 6.48907 9.15887 0.004131 0.007526 -0.015389 4.98045 10.71722 9.42114 0.008111 -0.001106 -0.000283 4.98045 5.33838 9.42114 0.008111 0.001106 -0.000283 8.65062 13.31299 11.32128 -0.004851 -0.000340 0.003932 8.65062 2.74261 11.32128 -0.004851 0.000340 0.003932 3.36183 10.71852 11.25405 0.009552 0.009490 -0.017279 3.36183 5.33708 11.25405 0.009552 -0.009490 -0.017279 5.35927 8.02780 8.75630 0.004307 0.000000 0.004460 6.51955 0.00000 7.33229 0.006141 0.000000 0.001329 0.75530 0.00000 8.80636 -0.006369 0.000000 0.003597 0.59861 2.95658 2.00355 -0.005584 0.004763 -0.003609 0.59861 13.09902 2.00355 -0.005584 -0.004763 -0.003609 5.27835 13.64050 8.75465 -0.000876 -0.003817 -0.004623 5.27835 2.41510 8.75465 -0.000876 0.003817 -0.004623 0.40587 10.38513 8.60115 0.009361 -0.003921 0.004079 0.40587 5.67047 8.60115 0.009361 0.003921 0.004079 7.31042 3.10223 2.04941 -0.005250 -0.000641 0.008423 7.31042 12.95337 2.04941 -0.005250 0.000641 0.008423 5.36460 0.00000 4.81102 0.012868 0.000000 -0.004918 1.03786 0.00000 11.39234 -0.016808 0.000000 0.030038 1.30194 8.02780 6.14945 -0.006264 0.000000 0.002054 0.67102 8.02780 7.58298 0.007674 0.000000 0.011089 6.94455 10.47517 2.67218 -0.008321 -0.003174 0.003059 6.94455 5.58043 2.67218 -0.008321 0.003174 0.003059 7.75263 9.79699 3.91108 -0.000021 -0.004582 0.007958 7.75263 6.25861 3.91108 -0.000021 0.004582 0.007958 2.40920 13.81980 6.19025 -0.005669 0.001557 0.005438 2.40920 2.23580 6.19025 -0.005669 -0.001557 0.005438 1.21065 14.43351 6.99134 -0.004026 0.005099 0.001592 1.21065 1.62209 6.99134 -0.004026 -0.005099 0.001592 8.24079 10.27603 7.62524 -0.016440 -0.002228 0.011606 8.24079 5.77957 7.62524 -0.016440 0.002228 0.011606 7.17964 9.67394 6.62137 0.009898 0.014399 0.012160 7.17964 6.38166 6.62137 0.009898 -0.014399 0.012160 0.79338 10.02880 3.85830 0.001956 -0.006289 0.000854 0.79338 6.02680 3.85830 0.001956 0.006289 0.000854 1.31044 11.14612 4.87940 0.004244 -0.001862 0.003144 1.31044 4.90948 4.87940 0.004244 0.001862 0.003144 5.46171 8.02780 9.72270 -0.007083 0.000000 -0.031579 6.25000 8.02780 8.37527 -0.014065 0.000000 -0.013659 6.17563 0.00000 6.41437 -0.005382 0.000000 -0.003386 0.92229 0.00000 9.79908 0.006067 0.000000 0.021031 5.74333 0.00000 7.91629 -0.007434 0.000000 0.001767 1.62576 0.00000 8.38185 -0.006662 0.000000 0.009045 1.35900 2.59589 2.56820 0.003808 -0.005419 0.008267 1.35900 13.45971 2.56820 0.003808 0.005419 0.008267 0.32554 2.14844 1.48692 -0.000149 -0.000947 0.003210 0.32554 13.90716 1.48692 -0.000149 0.000947 0.003210 4.50793 13.43363 9.32481 0.008148 -0.002581 -0.017617 4.50793 2.62197 9.32481 0.008148 0.002581 -0.017617 6.01351 14.07227 9.26746 -0.001885 -0.001244 -0.004646 6.01351 1.98333 9.26746 -0.001885 0.001244 -0.004646 9.45840 10.69258 9.35553 0.004951 0.002133 0.005580 9.45840 5.36302 9.35553 0.004951 -0.002133 0.005580 1.23513 9.92321 8.96407 -0.004647 0.000019 0.002299 1.23513 6.13239 8.96407 -0.004647 -0.000019 0.002299 7.12850 2.15457 1.82733 -0.002372 0.001879 0.003541 7.12850 13.90103 1.82733 -0.002372 -0.001879 0.003541 6.74570 3.69556 1.49884 -0.007011 0.004163 -0.001535 6.74570 12.36004 1.49884 -0.007011 -0.004163 -0.001535 5.71756 0.00000 3.87588 -0.007369 0.000000 0.011806 0.20796 0.00000 11.89876 -0.001391 0.000000 -0.022104 4.39146 0.00000 4.72313 -0.024735 0.000000 -0.001187 1.76990 0.00000 12.02715 -0.035714 0.000000 -0.014395 ----------------------------------------------------------------------------------- total drift: -0.032458 0.000000 -0.023182 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4496881439 eV energy without entropy= -680.4496881439 energy(sigma->0) = -680.44968814 d Force = 0.8907119E-03[ 0.515E-03, 0.127E-02] d Energy = 0.8847708E-03 0.594E-05 d Force = 0.3472714E+01[ 0.347E+01, 0.347E+01] d Ewald = 0.3472713E+01 0.126E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000885 1 .order -0.000891 -0.001267 -0.000515 (g-gl).g = 0.323E-02 g.g = 0.321E-02 gl.gl = 0.296E-02 g(Force) = 0.321E-02 g(Stress)= 0.000E+00 ortho =-0.162E-04 gamma = 1.09047 trial = 0.39659 opt step = 0.66779 (harmonic = 0.66779) maximal distance =0.00200420 next E = -680.449870 (d E = -0.00107) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.3091857E-03 (-0.1016220E-01) number of electron 559.9999984 magnetization augmentation part 34.9566555 magnetization free energy = -0.670914724969E+03 energy without entropy= -0.670914724969E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1920424E-03 (-0.2485907E-03) number of electron 559.9999984 magnetization augmentation part 34.9570600 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0094 1.0094 free energy = -0.670914917011E+03 energy without entropy= -0.670914917011E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2543374E-04 (-0.8231645E-05) number of electron 559.9999984 magnetization augmentation part 34.9568893 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3601 1.0241 1.6961 free energy = -0.670914891577E+03 energy without entropy= -0.670914891577E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.6112103E-05 (-0.5536023E-05) number of electron 559.9999984 magnetization augmentation part 34.9568893 magnetization free energy = -0.670914885465E+03 energy without entropy= -0.670914885465E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1127 2 -39.8179 3 -39.5907 4 -39.5907 5 -39.9139 6 -40.5870 7 -40.5014 8 -40.5014 9 -44.2092 10 -44.2092 11 -42.3775 12 -42.3775 13 -42.3343 14 -42.3873 15 -42.3207 16 -42.3207 17 -99.0645 18 -99.0645 19 -98.7515 20 -98.7515 21 -97.1104 22 -97.1104 23 -97.1889 24 -97.1889 25 -98.1856 26 -98.3771 27 -98.2021 28 -98.2021 29 -98.1052 30 -97.5073 31 -98.1420 32 -98.1420 33 -78.2925 34 -78.2925 35 -78.5177 36 -78.5177 37 -78.5011 38 -78.5011 39 -78.6823 40 -78.6823 41 -78.2943 42 -78.2943 43 -78.4319 44 -78.4319 45 -78.9689 46 -78.9689 47 -78.2739 48 -78.2739 49 -79.3712 50 -80.2987 51 -80.2987 52 -78.9136 53 -78.9136 54 -79.0278 55 -79.0278 56 -80.0055 57 -80.0055 58 -76.9904 59 -76.9904 60 -76.8995 61 -76.8995 62 -76.8371 63 -76.8371 64 -77.0029 65 -77.0029 66 -77.1774 67 -77.1774 68 -76.9059 69 -76.9059 70 -76.1871 71 -76.1871 72 -76.2557 73 -76.2557 74 -78.5535 75 -78.6188 76 -77.9906 77 -80.2193 78 -80.2193 79 -78.1513 80 -78.1513 81 -78.5165 82 -78.5165 83 -80.3639 84 -80.3639 85 -79.5610 86 -77.9512 87 -43.4354 88 -43.2006 89 -43.3118 90 -43.3118 91 -43.5513 92 -43.5513 93 -42.7806 94 -42.7806 95 -42.4196 96 -42.4196 97 -42.4576 98 -42.4576 99 -42.9006 100 -42.9006 101 -43.6524 102 -43.6524 103 -42.6801 104 -42.6801 105 -42.3655 106 -42.5230 107 -42.3312 108 -40.8932 109 -42.5611 110 -42.2836 111 -43.2394 112 -43.2394 113 -43.4097 114 -43.4097 115 -41.7650 116 -41.7650 117 -41.4160 118 -41.4160 119 -42.1240 120 -42.1240 121 -41.3601 122 -41.3601 123 -43.6722 124 -43.6722 125 -43.8099 126 -43.8099 127 -42.8948 128 -41.7446 129 -43.4459 130 -42.0256 E-fermi : -2.6542 XC(G=0): -3.8867 alpha+bet : -3.0568 Fermi energy: -2.6541957299 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8129 2.00000 2 -33.3020 2.00000 3 -33.2240 2.00000 4 -33.2239 2.00000 5 -32.6305 2.00000 6 -32.5462 2.00000 7 -32.3334 2.00000 8 -32.3330 2.00000 9 -27.4960 2.00000 10 -27.4885 2.00000 11 -27.1041 2.00000 12 -27.0967 2.00000 13 -25.5454 2.00000 14 -25.5390 2.00000 15 -25.4630 2.00000 16 -25.4575 2.00000 17 -25.0008 2.00000 18 -24.9989 2.00000 19 -24.7950 2.00000 20 -24.7921 2.00000 21 -24.7626 2.00000 22 -24.7607 2.00000 23 -24.5264 2.00000 24 -24.5247 2.00000 25 -24.2349 2.00000 26 -24.0883 2.00000 27 -23.7359 2.00000 28 -23.7071 2.00000 29 -23.6958 2.00000 30 -23.6817 2.00000 31 -23.3865 2.00000 32 -23.3393 2.00000 33 -23.3241 2.00000 34 -23.2957 2.00000 35 -23.2870 2.00000 36 -23.2720 2.00000 37 -23.1888 2.00000 38 -23.1753 2.00000 39 -23.0773 2.00000 40 -23.0711 2.00000 41 -23.0253 2.00000 42 -22.9697 2.00000 43 -22.9163 2.00000 44 -22.9019 2.00000 45 -22.8517 2.00000 46 -22.7743 2.00000 47 -22.7692 2.00000 48 -22.7548 2.00000 49 -22.7485 2.00000 50 -22.4202 2.00000 51 -21.4703 2.00000 52 -21.4585 2.00000 53 -21.4011 2.00000 54 -21.3934 2.00000 55 -21.3450 2.00000 56 -21.3380 2.00000 57 -21.3218 2.00000 58 -21.2977 2.00000 59 -21.2812 2.00000 60 -21.2661 2.00000 61 -21.2421 2.00000 62 -21.2305 2.00000 63 -18.0125 2.00000 64 -17.9034 2.00000 65 -17.8354 2.00000 66 -17.7967 2.00000 67 -17.7827 2.00000 68 -17.6843 2.00000 69 -17.6706 2.00000 70 -17.3226 2.00000 71 -17.2537 2.00000 72 -17.1756 2.00000 73 -17.1614 2.00000 74 -16.8312 2.00000 75 -16.7863 2.00000 76 -16.7668 2.00000 77 -16.7412 2.00000 78 -16.7265 2.00000 79 -16.7178 2.00000 80 -16.6518 2.00000 81 -16.6502 2.00000 82 -16.5392 2.00000 83 -16.1575 2.00000 84 -16.1479 2.00000 85 -16.0837 2.00000 86 -16.0602 2.00000 87 -16.0466 2.00000 88 -16.0269 2.00000 89 -15.8952 2.00000 90 -15.8785 2.00000 91 -15.8563 2.00000 92 -15.8496 2.00000 93 -15.8362 2.00000 94 -15.8307 2.00000 95 -13.4636 2.00000 96 -13.3066 2.00000 97 -13.2015 2.00000 98 -13.1191 2.00000 99 -13.0026 2.00000 100 -12.8339 2.00000 101 -12.6564 2.00000 102 -12.5573 2.00000 103 -12.4198 2.00000 104 -12.3698 2.00000 105 -12.2475 2.00000 106 -12.2395 2.00000 107 -12.1604 2.00000 108 -12.0256 2.00000 109 -11.8477 2.00000 110 -11.8347 2.00000 111 -11.7260 2.00000 112 -11.6530 2.00000 113 -11.6516 2.00000 114 -11.5964 2.00000 115 -11.5388 2.00000 116 -11.3523 2.00000 117 -11.3134 2.00000 118 -11.1812 2.00000 119 -11.0873 2.00000 120 -11.0176 2.00000 121 -10.9570 2.00000 122 -10.9458 2.00000 123 -10.8819 2.00000 124 -10.8358 2.00000 125 -10.7439 2.00000 126 -10.7414 2.00000 127 -10.6987 2.00000 128 -10.6529 2.00000 129 -10.5950 2.00000 130 -10.5900 2.00000 131 -10.4920 2.00000 132 -10.4116 2.00000 133 -10.3943 2.00000 134 -10.2175 2.00000 135 -10.1820 2.00000 136 -10.0997 2.00000 137 -10.0846 2.00000 138 -10.0563 2.00000 139 -9.9650 2.00000 140 -9.9534 2.00000 141 -9.6994 2.00000 142 -9.6594 2.00000 143 -9.5200 2.00000 144 -9.4266 2.00000 145 -9.3663 2.00000 146 -9.3658 2.00000 147 -9.3542 2.00000 148 -9.2660 2.00000 149 -9.2250 2.00000 150 -8.9664 2.00000 151 -8.9566 2.00000 152 -8.8990 2.00000 153 -8.8857 2.00000 154 -8.6842 2.00000 155 -8.4092 2.00000 156 -8.3729 2.00000 157 -8.3633 2.00000 158 -8.3136 2.00000 159 -8.2143 2.00000 160 -8.1542 2.00000 161 -8.0400 2.00000 162 -8.0031 2.00000 163 -7.9554 2.00000 164 -7.8911 2.00000 165 -7.8865 2.00000 166 -7.8292 2.00000 167 -7.8054 2.00000 168 -7.7700 2.00000 169 -7.7282 2.00000 170 -7.6510 2.00000 171 -7.6442 2.00000 172 -7.5752 2.00000 173 -7.4997 2.00000 174 -7.4560 2.00000 175 -7.4495 2.00000 176 -7.3345 2.00000 177 -7.3245 2.00000 178 -7.2821 2.00000 179 -7.2809 2.00000 180 -7.2466 2.00000 181 -7.2152 2.00000 182 -7.2068 2.00000 183 -7.1721 2.00000 184 -7.1036 2.00000 185 -7.0807 2.00000 186 -7.0637 2.00000 187 -6.9908 2.00000 188 -6.9745 2.00000 189 -6.9293 2.00000 190 -6.9115 2.00000 191 -6.9049 2.00000 192 -6.8390 2.00000 193 -6.7631 2.00000 194 -6.7181 2.00000 195 -6.6929 2.00000 196 -6.6572 2.00000 197 -6.6227 2.00000 198 -6.5506 2.00000 199 -6.4450 2.00000 200 -6.4241 2.00000 201 -6.4141 2.00000 202 -6.3479 2.00000 203 -6.2314 2.00000 204 -6.2313 2.00000 205 -6.2129 2.00000 206 -6.1298 2.00000 207 -6.1278 2.00000 208 -6.0950 2.00000 209 -6.0824 2.00000 210 -6.0729 2.00000 211 -6.0484 2.00000 212 -6.0357 2.00000 213 -6.0250 2.00000 214 -6.0072 2.00000 215 -6.0065 2.00000 216 -5.9882 2.00000 217 -5.9637 2.00000 218 -5.9391 2.00000 219 -5.9276 2.00000 220 -5.8934 2.00000 221 -5.8884 2.00000 222 -5.8758 2.00000 223 -5.8244 2.00000 224 -5.8242 2.00000 225 -5.7933 2.00000 226 -5.7784 2.00000 227 -5.7745 2.00000 228 -5.7168 2.00000 229 -5.7094 2.00000 230 -5.6825 2.00000 231 -5.6553 2.00000 232 -5.6427 2.00000 233 -5.6293 2.00000 234 -5.5276 2.00000 235 -5.5044 2.00000 236 -5.4675 2.00000 237 -5.3879 2.00000 238 -5.3085 2.00000 239 -5.2817 2.00000 240 -5.2565 2.00000 241 -5.1989 2.00000 242 -5.1669 2.00000 243 -5.1408 2.00000 244 -5.1392 2.00000 245 -5.1253 2.00000 246 -5.0916 2.00000 247 -5.0864 2.00000 248 -5.0746 2.00000 249 -5.0516 2.00000 250 -5.0353 2.00000 251 -5.0180 2.00000 252 -5.0051 2.00000 253 -4.9876 2.00000 254 -4.9830 2.00000 255 -4.9532 2.00000 256 -4.9079 2.00000 257 -4.8812 2.00000 258 -4.8319 2.00000 259 -4.8081 2.00000 260 -4.8013 2.00000 261 -4.7868 2.00000 262 -4.7453 2.00000 263 -4.7308 2.00000 264 -4.7111 2.00000 265 -4.6868 2.00000 266 -4.5809 2.00000 267 -4.4751 2.00000 268 -4.3651 2.00000 269 -3.8810 2.00000 270 -3.7076 2.00000 271 -3.6159 2.00000 272 -3.4730 2.00000 273 -3.1182 2.00000 274 -3.0664 2.00000 275 -3.0634 2.00000 276 -3.0361 2.00000 277 -3.0278 2.00000 278 -2.9489 2.00000 279 -2.9169 2.00000 280 -2.9012 2.00000 281 -0.5687 0.00000 282 0.2155 0.00000 283 0.2528 0.00000 284 0.7021 0.00000 285 1.1253 0.00000 286 1.1670 0.00000 287 1.1966 0.00000 288 1.3552 0.00000 289 1.4575 0.00000 290 1.5562 0.00000 291 1.7173 0.00000 292 1.7546 0.00000 293 1.8079 0.00000 294 1.8535 0.00000 295 1.9736 0.00000 296 2.0300 0.00000 297 2.0808 0.00000 298 2.1757 0.00000 299 2.2378 0.00000 300 2.2436 0.00000 301 2.3342 0.00000 302 2.3810 0.00000 303 2.4363 0.00000 304 2.4663 0.00000 305 2.5667 0.00000 306 2.6371 0.00000 307 2.6956 0.00000 308 2.7741 0.00000 309 2.7900 0.00000 310 2.8082 0.00000 311 2.8469 0.00000 312 2.8543 0.00000 313 2.8954 0.00000 314 2.9585 0.00000 315 3.0413 0.00000 316 3.0460 0.00000 317 3.1343 0.00000 318 3.1585 0.00000 319 3.1637 0.00000 320 3.1876 0.00000 321 3.2782 0.00000 322 3.2814 0.00000 323 3.3358 0.00000 324 3.3697 0.00000 325 3.4158 0.00000 326 3.4228 0.00000 327 3.4884 0.00000 328 3.4939 0.00000 329 3.5520 0.00000 330 3.5543 0.00000 331 3.6057 0.00000 332 3.6595 0.00000 333 3.6633 0.00000 334 3.7091 0.00000 335 3.7222 0.00000 336 3.7389 0.00000 337 3.7743 0.00000 338 3.8076 0.00000 339 3.8698 0.00000 340 3.8884 0.00000 341 3.9177 0.00000 342 3.9251 0.00000 343 3.9849 0.00000 344 4.0092 0.00000 345 4.0163 0.00000 346 4.0481 0.00000 347 4.0504 0.00000 348 4.0867 0.00000 349 4.1098 0.00000 350 4.1157 0.00000 351 4.1767 0.00000 352 4.2106 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8129 2.00000 2 -33.3020 2.00000 3 -33.2240 2.00000 4 -33.2239 2.00000 5 -32.6305 2.00000 6 -32.5462 2.00000 7 -32.3334 2.00000 8 -32.3330 2.00000 9 -27.4959 2.00000 10 -27.4884 2.00000 11 -27.1043 2.00000 12 -27.0969 2.00000 13 -25.5444 2.00000 14 -25.5380 2.00000 15 -25.4640 2.00000 16 -25.4585 2.00000 17 -25.0009 2.00000 18 -24.9990 2.00000 19 -24.7950 2.00000 20 -24.7921 2.00000 21 -24.7627 2.00000 22 -24.7608 2.00000 23 -24.5260 2.00000 24 -24.5243 2.00000 25 -24.2349 2.00000 26 -24.0884 2.00000 27 -23.7350 2.00000 28 -23.7061 2.00000 29 -23.6983 2.00000 30 -23.6839 2.00000 31 -23.3859 2.00000 32 -23.3380 2.00000 33 -23.3215 2.00000 34 -23.2963 2.00000 35 -23.2854 2.00000 36 -23.2728 2.00000 37 -23.1891 2.00000 38 -23.1755 2.00000 39 -23.0748 2.00000 40 -23.0696 2.00000 41 -23.0251 2.00000 42 -22.9709 2.00000 43 -22.9191 2.00000 44 -22.9038 2.00000 45 -22.8516 2.00000 46 -22.7737 2.00000 47 -22.7685 2.00000 48 -22.7557 2.00000 49 -22.7494 2.00000 50 -22.4202 2.00000 51 -21.4667 2.00000 52 -21.4550 2.00000 53 -21.3862 2.00000 54 -21.3817 2.00000 55 -21.3563 2.00000 56 -21.3455 2.00000 57 -21.3279 2.00000 58 -21.3043 2.00000 59 -21.2824 2.00000 60 -21.2673 2.00000 61 -21.2420 2.00000 62 -21.2305 2.00000 63 -18.0159 2.00000 64 -17.9034 2.00000 65 -17.8356 2.00000 66 -17.7903 2.00000 67 -17.7831 2.00000 68 -17.6932 2.00000 69 -17.6780 2.00000 70 -17.3221 2.00000 71 -17.2534 2.00000 72 -17.1601 2.00000 73 -17.1446 2.00000 74 -16.8311 2.00000 75 -16.7859 2.00000 76 -16.7668 2.00000 77 -16.7406 2.00000 78 -16.7267 2.00000 79 -16.7193 2.00000 80 -16.6506 2.00000 81 -16.6496 2.00000 82 -16.5597 2.00000 83 -16.1565 2.00000 84 -16.1487 2.00000 85 -16.0839 2.00000 86 -16.0617 2.00000 87 -16.0473 2.00000 88 -16.0268 2.00000 89 -15.8943 2.00000 90 -15.8790 2.00000 91 -15.8562 2.00000 92 -15.8477 2.00000 93 -15.8368 2.00000 94 -15.8308 2.00000 95 -13.4139 2.00000 96 -13.2569 2.00000 97 -13.1894 2.00000 98 -13.1251 2.00000 99 -13.0615 2.00000 100 -12.9186 2.00000 101 -12.6527 2.00000 102 -12.5570 2.00000 103 -12.4166 2.00000 104 -12.3678 2.00000 105 -12.2475 2.00000 106 -12.2385 2.00000 107 -12.1614 2.00000 108 -12.0234 2.00000 109 -11.8671 2.00000 110 -11.8638 2.00000 111 -11.7435 2.00000 112 -11.6471 2.00000 113 -11.6202 2.00000 114 -11.5268 2.00000 115 -11.5229 2.00000 116 -11.3478 2.00000 117 -11.3221 2.00000 118 -11.2040 2.00000 119 -11.0954 2.00000 120 -11.0545 2.00000 121 -10.9251 2.00000 122 -10.8932 2.00000 123 -10.8845 2.00000 124 -10.8356 2.00000 125 -10.7987 2.00000 126 -10.7927 2.00000 127 -10.7359 2.00000 128 -10.6549 2.00000 129 -10.5858 2.00000 130 -10.5648 2.00000 131 -10.4291 2.00000 132 -10.4246 2.00000 133 -10.3729 2.00000 134 -10.1877 2.00000 135 -10.1721 2.00000 136 -10.0941 2.00000 137 -10.0923 2.00000 138 -10.0600 2.00000 139 -9.9791 2.00000 140 -9.9490 2.00000 141 -9.7184 2.00000 142 -9.6810 2.00000 143 -9.5324 2.00000 144 -9.4305 2.00000 145 -9.4010 2.00000 146 -9.3599 2.00000 147 -9.3006 2.00000 148 -9.2657 2.00000 149 -9.1109 2.00000 150 -9.0407 2.00000 151 -8.9633 2.00000 152 -8.9316 2.00000 153 -8.8840 2.00000 154 -8.6595 2.00000 155 -8.4599 2.00000 156 -8.4092 2.00000 157 -8.3707 2.00000 158 -8.2909 2.00000 159 -8.2066 2.00000 160 -8.1482 2.00000 161 -7.9886 2.00000 162 -7.9839 2.00000 163 -7.9496 2.00000 164 -7.9405 2.00000 165 -7.9068 2.00000 166 -7.8326 2.00000 167 -7.7714 2.00000 168 -7.7635 2.00000 169 -7.7236 2.00000 170 -7.6380 2.00000 171 -7.6274 2.00000 172 -7.5631 2.00000 173 -7.5005 2.00000 174 -7.4789 2.00000 175 -7.4722 2.00000 176 -7.4103 2.00000 177 -7.3929 2.00000 178 -7.2794 2.00000 179 -7.2243 2.00000 180 -7.2074 2.00000 181 -7.1787 2.00000 182 -7.1638 2.00000 183 -7.1155 2.00000 184 -7.0812 2.00000 185 -7.0640 2.00000 186 -7.0384 2.00000 187 -7.0203 2.00000 188 -6.9470 2.00000 189 -6.9436 2.00000 190 -6.8988 2.00000 191 -6.8977 2.00000 192 -6.8191 2.00000 193 -6.8157 2.00000 194 -6.7268 2.00000 195 -6.7260 2.00000 196 -6.7061 2.00000 197 -6.6631 2.00000 198 -6.5487 2.00000 199 -6.4619 2.00000 200 -6.3940 2.00000 201 -6.3435 2.00000 202 -6.3159 2.00000 203 -6.2659 2.00000 204 -6.2317 2.00000 205 -6.1979 2.00000 206 -6.1516 2.00000 207 -6.1185 2.00000 208 -6.0993 2.00000 209 -6.0621 2.00000 210 -6.0421 2.00000 211 -6.0394 2.00000 212 -6.0385 2.00000 213 -6.0251 2.00000 214 -6.0142 2.00000 215 -5.9977 2.00000 216 -5.9856 2.00000 217 -5.9730 2.00000 218 -5.9680 2.00000 219 -5.9420 2.00000 220 -5.9182 2.00000 221 -5.8681 2.00000 222 -5.8570 2.00000 223 -5.8568 2.00000 224 -5.8236 2.00000 225 -5.7963 2.00000 226 -5.7763 2.00000 227 -5.7690 2.00000 228 -5.7626 2.00000 229 -5.7264 2.00000 230 -5.6843 2.00000 231 -5.6754 2.00000 232 -5.6458 2.00000 233 -5.6025 2.00000 234 -5.4837 2.00000 235 -5.4684 2.00000 236 -5.4634 2.00000 237 -5.3765 2.00000 238 -5.3319 2.00000 239 -5.2765 2.00000 240 -5.2650 2.00000 241 -5.1754 2.00000 242 -5.1644 2.00000 243 -5.1614 2.00000 244 -5.1484 2.00000 245 -5.1430 2.00000 246 -5.1124 2.00000 247 -5.1087 2.00000 248 -5.0994 2.00000 249 -5.0743 2.00000 250 -5.0458 2.00000 251 -5.0371 2.00000 252 -5.0037 2.00000 253 -4.9987 2.00000 254 -4.9559 2.00000 255 -4.9017 2.00000 256 -4.8983 2.00000 257 -4.8882 2.00000 258 -4.8735 2.00000 259 -4.8169 2.00000 260 -4.8105 2.00000 261 -4.7964 2.00000 262 -4.7457 2.00000 263 -4.7453 2.00000 264 -4.7115 2.00000 265 -4.6925 2.00000 266 -4.5808 2.00000 267 -4.4749 2.00000 268 -4.3674 2.00000 269 -3.8228 2.00000 270 -3.6673 2.00000 271 -3.6562 2.00000 272 -3.5243 2.00000 273 -3.1217 2.00000 274 -3.0752 2.00000 275 -3.0589 2.00000 276 -3.0436 2.00000 277 -2.9986 2.00000 278 -2.9360 2.00000 279 -2.9336 2.00000 280 -2.9149 2.00000 281 -0.0778 0.00000 282 -0.0432 0.00000 283 0.5432 0.00000 284 0.7102 0.00000 285 0.7420 0.00000 286 0.9019 0.00000 287 0.9376 0.00000 288 1.2249 0.00000 289 1.6071 0.00000 290 1.7090 0.00000 291 1.7136 0.00000 292 1.7769 0.00000 293 1.8631 0.00000 294 1.8781 0.00000 295 1.9628 0.00000 296 2.0777 0.00000 297 2.1102 0.00000 298 2.1390 0.00000 299 2.2195 0.00000 300 2.3424 0.00000 301 2.3787 0.00000 302 2.4181 0.00000 303 2.5163 0.00000 304 2.5352 0.00000 305 2.5908 0.00000 306 2.6370 0.00000 307 2.6789 0.00000 308 2.6819 0.00000 309 2.7604 0.00000 310 2.7842 0.00000 311 2.8259 0.00000 312 2.8868 0.00000 313 2.9110 0.00000 314 2.9841 0.00000 315 3.0259 0.00000 316 3.0808 0.00000 317 3.1602 0.00000 318 3.1604 0.00000 319 3.2121 0.00000 320 3.2148 0.00000 321 3.2389 0.00000 322 3.2661 0.00000 323 3.2668 0.00000 324 3.3411 0.00000 325 3.3674 0.00000 326 3.4076 0.00000 327 3.4423 0.00000 328 3.4673 0.00000 329 3.5374 0.00000 330 3.5576 0.00000 331 3.6025 0.00000 332 3.6432 0.00000 333 3.6722 0.00000 334 3.7214 0.00000 335 3.7357 0.00000 336 3.7457 0.00000 337 3.7709 0.00000 338 3.7863 0.00000 339 3.7988 0.00000 340 3.8027 0.00000 341 3.8681 0.00000 342 3.8835 0.00000 343 3.9042 0.00000 344 3.9141 0.00000 345 3.9556 0.00000 346 4.0316 0.00000 347 4.0465 0.00000 348 4.0573 0.00000 349 4.1009 0.00000 350 4.1127 0.00000 351 4.1538 0.00000 352 4.1647 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.522 -1.098 -0.000 0.001 -0.001 -0.000 0.001 -0.001 -1.098 -1.334 -0.000 0.003 -0.002 -0.000 0.003 -0.002 -0.000 -0.000 -18.266 0.000 0.000 -17.967 0.000 0.000 0.001 0.003 0.000 -18.271 0.007 0.000 -17.971 0.007 -0.001 -0.002 0.000 0.007 -18.263 0.000 0.007 -17.964 -0.000 -0.000 -17.967 0.000 0.000 -17.665 0.000 0.000 0.001 0.003 0.000 -17.971 0.007 0.000 -17.669 0.006 -0.001 -0.002 0.000 0.007 -17.964 0.000 0.006 -17.662 0.000 0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 0.000 0.000 0.002 -0.000 -0.000 0.002 -0.000 -0.000 -0.003 -0.001 0.000 0.003 0.001 0.000 0.003 0.001 0.005 0.001 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.023 0.000 -0.047 0.023 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.196 0.000 -0.222 0.099 0.000 0.189 -0.083 0.000 0.000 -0.008 0.007 0.001 0.000 0.000 3.113 0.000 0.000 -1.105 0.000 0.000 0.058 -0.034 0.000 0.000 0.000 0.047 -0.222 0.000 2.637 0.357 0.000 -0.686 -0.287 0.000 0.000 -0.043 0.007 0.005 -0.023 0.099 0.000 0.357 3.164 0.000 -0.287 -1.132 0.000 0.000 -0.015 -0.025 -0.026 0.000 0.000 -1.105 0.000 0.000 1.108 0.000 0.000 -0.050 0.027 0.000 0.000 0.000 -0.047 0.189 0.000 -0.686 -0.287 0.000 0.743 0.219 0.000 0.000 0.034 -0.005 -0.005 0.023 -0.083 0.000 -0.287 -1.132 0.000 0.219 1.111 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.058 0.000 0.000 -0.050 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.034 0.000 0.000 0.027 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.043 -0.015 0.000 0.034 0.012 0.000 0.000 0.005 -0.001 -0.000 -0.004 0.007 0.000 0.007 -0.025 0.000 -0.005 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.005 -0.026 0.000 -0.005 0.025 0.000 0.000 -0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130423 Edisp (eV): -9.53497 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127600.94187126874.60468************ -0.00000 0.00000 701.92389 Hartree136599.74600136564.39261************ 0.00000 -0.00000 438.83666 E(xc) -2505.50473 -2509.34376 -2506.57639 0.00000 0.00000 2.12573 Local ************************255031.41984 -0.00000 0.00000 -1093.08894 n-local -682.99590 -691.77160 -680.70113 -0.00000 -0.00000 -2.86953 augment 154.23788 169.88618 156.22016 -0.00000 0.00000 -2.50813 Kinetic 10152.84816 10372.40572 10182.73784 -0.00000 0.00000 -44.56947 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.71077 -11.23475 -8.36857 0.00000 0.00000 0.43378 ------------------------------------------------------------------------------------- Total -5.65108 -5.76188 -3.87985 0.00000 0.00000 0.28399 in kB -2.34921 -2.39527 -1.61289 0.00000 0.00000 0.11806 external pressure = -2.12 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.614E+02 0.422E-11 0.133E+04 0.608E+02 0.295E-13 -.133E+04 0.641E+00 0.000E+00 -.134E+01 -.135E-03 0.320E-11 0.331E-02 -.474E+02 -.418E-12 0.868E+03 0.470E+02 0.872E-15 -.865E+03 0.412E+00 0.000E+00 -.317E+01 0.806E-03 0.147E-11 0.307E-02 0.889E+02 -.631E+02 0.676E+03 -.891E+02 0.627E+02 -.673E+03 0.114E+00 0.337E+00 -.249E+01 0.127E-02 0.225E-03 0.394E-02 0.889E+02 0.631E+02 0.676E+03 -.891E+02 -.627E+02 -.673E+03 0.114E+00 -.337E+00 -.249E+01 0.127E-02 -.225E-03 0.394E-02 -.877E+02 0.331E-11 0.776E+03 0.873E+02 0.178E-14 -.775E+03 0.389E+00 0.000E+00 -.633E+00 -.181E-02 -.179E-11 0.112E-02 -.596E+02 0.681E-11 0.135E+04 0.583E+02 -.115E-13 -.134E+04 0.128E+01 0.000E+00 -.252E+01 -.440E-03 -.229E-11 0.328E-02 -.557E+01 -.482E+02 0.135E+04 0.669E+01 0.486E+02 -.135E+04 -.103E+01 -.406E+00 -.304E+01 -.130E-04 -.229E-02 0.436E-02 -.557E+01 0.482E+02 0.135E+04 0.669E+01 -.486E+02 -.135E+04 -.103E+01 0.406E+00 -.304E+01 -.130E-04 0.229E-02 0.436E-02 -.584E+01 0.219E+02 0.231E+03 0.549E+01 -.212E+02 -.230E+03 0.360E+00 -.688E+00 -.112E+01 -.138E-03 0.907E-03 0.137E-02 -.584E+01 -.219E+02 0.231E+03 0.549E+01 0.212E+02 -.230E+03 0.360E+00 0.688E+00 -.112E+01 -.138E-03 -.907E-03 0.137E-02 -.133E+02 0.676E+01 -.129E+03 0.133E+02 -.616E+01 0.131E+03 0.477E-01 -.593E+00 -.196E+01 0.369E-03 -.102E-03 -.113E-02 -.133E+02 -.676E+01 -.129E+03 0.133E+02 0.616E+01 0.131E+03 0.477E-01 0.593E+00 -.196E+01 0.369E-03 0.102E-03 -.113E-02 0.105E+02 -.155E-12 -.154E+03 -.109E+02 0.827E-14 0.155E+03 0.324E+00 0.000E+00 -.141E+01 -.149E-03 0.181E-12 -.215E-02 0.474E+01 0.110E-11 -.138E+03 -.451E+01 -.117E-13 0.139E+03 -.237E+00 0.000E+00 -.130E+01 0.140E-05 -.615E-13 -.461E-03 -.734E+00 0.181E+02 -.153E+03 0.426E+00 -.181E+02 0.155E+03 0.304E+00 -.658E-01 -.185E+01 -.606E-03 -.456E-04 -.142E-02 -.734E+00 -.181E+02 -.153E+03 0.426E+00 0.181E+02 0.155E+03 0.304E+00 0.658E-01 -.185E+01 -.606E-03 0.456E-04 -.142E-02 0.624E+01 0.266E+02 0.805E+02 -.651E+01 -.287E+02 -.763E+02 0.263E+00 0.204E+01 -.420E+01 -.118E-02 -.841E-03 -.403E-02 0.624E+01 -.266E+02 0.805E+02 -.651E+01 0.287E+02 -.763E+02 0.263E+00 -.204E+01 -.420E+01 -.118E-02 0.841E-03 -.403E-02 -.205E+01 0.128E+02 0.104E+03 0.336E+01 -.134E+02 -.104E+03 -.130E+01 0.560E+00 -.533E+00 0.217E-02 0.484E-02 0.505E-03 -.205E+01 -.128E+02 0.104E+03 0.336E+01 0.134E+02 -.104E+03 -.130E+01 -.560E+00 -.533E+00 0.217E-02 -.484E-02 0.505E-03 0.222E+02 0.431E+02 -.860E+03 -.204E+02 -.436E+02 0.867E+03 -.183E+01 0.483E+00 -.680E+01 -.139E-03 -.301E-02 -.388E-02 0.222E+02 -.431E+02 -.860E+03 -.204E+02 0.436E+02 0.867E+03 -.183E+01 -.483E+00 -.680E+01 -.139E-03 0.301E-02 -.388E-02 -.714E+01 0.150E+02 -.848E+03 0.792E+01 -.137E+02 0.855E+03 -.803E+00 -.128E+01 -.763E+01 0.299E-02 0.158E-02 -.752E-02 -.714E+01 -.150E+02 -.848E+03 0.792E+01 0.137E+02 0.855E+03 -.803E+00 0.128E+01 -.763E+01 0.299E-02 -.158E-02 -.752E-02 0.129E+02 0.231E-11 0.864E+03 -.127E+02 0.178E-13 -.864E+03 -.168E+00 0.000E+00 0.125E+00 -.865E-04 0.152E-11 0.226E-02 -.676E+02 -.459E-11 0.291E+03 0.677E+02 0.497E-14 -.290E+03 -.192E+00 0.000E+00 -.764E+00 0.253E-03 0.194E-11 0.178E-02 -.488E+02 -.542E+02 0.622E+03 0.492E+02 0.545E+02 -.622E+03 -.334E+00 -.251E+00 -.694E+00 -.422E-03 0.350E-03 0.174E-02 -.488E+02 0.542E+02 0.622E+03 0.492E+02 -.545E+02 -.622E+03 -.334E+00 0.251E+00 -.694E+00 -.422E-03 -.350E-03 0.174E-02 0.144E+02 0.156E-12 0.100E+04 -.139E+02 -.249E-13 -.100E+04 -.589E+00 0.000E+00 0.549E+00 0.873E-03 -.187E-11 0.252E-02 0.269E+02 0.252E-11 0.110E+04 -.274E+02 0.124E-13 -.110E+04 0.561E+00 0.000E+00 0.631E+00 -.201E-03 -.911E-12 0.279E-02 0.478E+02 -.354E+02 0.110E+04 -.484E+02 0.357E+02 -.110E+04 0.534E+00 -.398E+00 0.101E+01 0.512E-04 -.142E-02 0.179E-02 0.478E+02 0.354E+02 0.110E+04 -.484E+02 -.357E+02 -.110E+04 0.534E+00 0.398E+00 0.101E+01 0.512E-04 0.142E-02 0.179E-02 -.136E+03 -.148E+03 -.145E+03 0.162E+03 0.178E+03 0.163E+03 -.251E+02 -.296E+02 -.179E+02 0.417E-02 0.410E-02 0.182E-02 -.136E+03 0.148E+03 -.145E+03 0.162E+03 -.178E+03 0.163E+03 -.251E+02 0.296E+02 -.179E+02 0.417E-02 -.410E-02 0.182E-02 -.128E+03 0.248E+03 -.257E+02 0.155E+03 -.284E+03 0.315E+02 -.269E+02 0.360E+02 -.583E+01 -.237E-02 0.282E-02 -.171E-02 -.128E+03 -.248E+03 -.257E+02 0.155E+03 0.284E+03 0.315E+02 -.269E+02 -.360E+02 -.583E+01 -.237E-02 -.282E-02 -.171E-02 0.238E+03 0.608E+02 -.130E+03 -.280E+03 -.673E+02 0.147E+03 0.426E+02 0.647E+01 -.162E+02 0.238E-03 -.871E-03 -.359E-02 0.238E+03 -.608E+02 -.130E+03 -.280E+03 0.673E+02 0.147E+03 0.426E+02 -.647E+01 -.162E+02 0.238E-03 0.871E-03 -.359E-02 -.926E+02 -.198E+03 -.864E+02 0.107E+03 0.236E+03 0.982E+02 -.145E+02 -.379E+02 -.119E+02 -.120E-02 -.239E-02 -.357E-02 -.926E+02 0.198E+03 -.864E+02 0.107E+03 -.236E+03 0.982E+02 -.145E+02 0.379E+02 -.119E+02 -.120E-02 0.239E-02 -.357E-02 -.672E+02 0.216E+03 -.712E+02 0.759E+02 -.255E+03 0.831E+02 -.869E+01 0.397E+02 -.120E+02 0.122E-02 0.150E-02 0.151E-02 -.672E+02 -.216E+03 -.712E+02 0.759E+02 0.255E+03 0.831E+02 -.869E+01 -.397E+02 -.120E+02 0.122E-02 -.150E-02 0.151E-02 0.204E+03 -.295E+02 0.865E+01 -.242E+03 0.404E+02 -.167E+01 0.377E+02 -.109E+02 -.701E+01 -.101E-02 0.120E-02 0.486E-03 0.204E+03 0.295E+02 0.865E+01 -.242E+03 -.404E+02 -.167E+01 0.377E+02 0.109E+02 -.701E+01 -.101E-02 -.120E-02 0.486E-03 0.155E+02 -.203E+02 0.612E+03 -.208E+02 0.309E+02 -.645E+03 0.524E+01 -.106E+02 0.328E+02 0.492E-03 0.188E-02 0.444E-03 0.155E+02 0.203E+02 0.612E+03 -.208E+02 -.309E+02 -.645E+03 0.524E+01 0.106E+02 0.328E+02 0.492E-03 -.188E-02 0.444E-03 -.659E+02 0.195E+02 0.651E+03 0.737E+02 -.187E+02 -.692E+03 -.775E+01 -.821E+00 0.412E+02 0.878E-03 0.242E-02 -.190E-03 -.659E+02 -.195E+02 0.651E+03 0.737E+02 0.187E+02 -.692E+03 -.775E+01 0.821E+00 0.412E+02 0.878E-03 -.242E-02 -.190E-03 0.130E+03 0.195E-11 -.162E+03 -.941E+02 0.699E-14 0.178E+03 -.361E+02 0.000E+00 -.165E+02 -.115E-02 0.406E-12 -.347E-03 -.370E+02 0.469E+02 0.625E+03 0.587E+02 -.288E+02 -.630E+03 -.217E+02 -.182E+02 0.502E+01 -.788E-03 0.369E-02 0.518E-02 -.370E+02 -.469E+02 0.625E+03 0.587E+02 0.288E+02 -.630E+03 -.217E+02 0.182E+02 0.502E+01 -.788E-03 -.369E-02 0.518E-02 -.187E+03 -.113E+03 -.220E+03 0.209E+03 0.110E+03 0.257E+03 -.220E+02 0.277E+01 -.368E+02 0.225E-03 -.327E-02 -.241E-02 -.187E+03 0.113E+03 -.220E+03 0.209E+03 -.110E+03 0.257E+03 -.220E+02 -.277E+01 -.368E+02 0.225E-03 0.327E-02 -.241E-02 -.228E+02 0.157E+03 -.297E+03 -.495E+01 -.147E+03 0.322E+03 0.278E+02 -.928E+01 -.254E+02 -.351E-03 0.399E-02 -.429E-02 -.228E+02 -.157E+03 -.297E+03 -.495E+01 0.147E+03 0.322E+03 0.278E+02 0.928E+01 -.254E+02 -.351E-03 -.399E-02 -.429E-02 0.472E+02 0.681E+02 0.542E+03 -.568E+02 -.431E+02 -.558E+03 0.967E+01 -.250E+02 0.162E+02 -.993E-03 0.218E-02 0.285E-02 0.472E+02 -.681E+02 0.542E+03 -.568E+02 0.431E+02 -.558E+03 0.967E+01 0.250E+02 0.162E+02 -.993E-03 -.218E-02 0.285E-02 0.735E+02 -.250E+03 -.655E+03 -.842E+02 0.285E+03 0.644E+03 0.107E+02 -.349E+02 0.111E+02 0.110E-02 0.805E-03 -.426E-02 0.735E+02 0.250E+03 -.655E+03 -.842E+02 -.285E+03 0.644E+03 0.107E+02 0.349E+02 0.111E+02 0.110E-02 -.805E-03 -.426E-02 0.133E+03 0.289E+03 -.746E+03 -.149E+03 -.322E+03 0.740E+03 0.159E+02 0.334E+02 0.644E+01 -.927E-03 -.198E-02 -.719E-02 0.133E+03 -.289E+03 -.746E+03 -.149E+03 0.322E+03 0.740E+03 0.159E+02 -.334E+02 0.644E+01 -.927E-03 0.198E-02 -.719E-02 -.261E+03 0.198E+02 -.650E+03 0.297E+03 -.144E+02 0.636E+03 -.362E+02 -.547E+01 0.139E+02 -.798E-03 -.351E-03 -.600E-02 -.261E+03 -.198E+02 -.650E+03 0.297E+03 0.144E+02 0.636E+03 -.362E+02 0.547E+01 0.139E+02 -.798E-03 0.351E-03 -.600E-02 0.183E+03 -.198E+03 -.727E+03 -.204E+03 0.226E+03 0.718E+03 0.209E+02 -.280E+02 0.807E+01 -.242E-03 -.395E-02 -.515E-02 0.183E+03 0.198E+03 -.727E+03 -.204E+03 -.226E+03 0.718E+03 0.209E+02 0.280E+02 0.807E+01 -.242E-03 0.395E-02 -.515E-02 0.135E+03 0.221E+03 -.660E+03 -.152E+03 -.247E+03 0.649E+03 0.172E+02 0.264E+02 0.111E+02 -.116E-03 0.103E-02 -.184E-02 0.135E+03 -.221E+03 -.660E+03 -.152E+03 0.247E+03 0.649E+03 0.172E+02 -.264E+02 0.111E+02 -.116E-03 -.103E-02 -.184E-02 -.281E+03 0.515E+02 -.747E+03 0.321E+03 -.586E+02 0.741E+03 -.398E+02 0.714E+01 0.535E+01 0.672E-03 0.619E-03 -.544E-02 -.281E+03 -.515E+02 -.747E+03 0.321E+03 0.586E+02 0.741E+03 -.398E+02 -.714E+01 0.535E+01 0.672E-03 -.619E-03 -.544E-02 -.159E+01 0.485E+02 -.125E+04 0.634E+01 -.476E+02 0.131E+04 -.477E+01 -.840E+00 -.531E+02 0.651E-03 -.337E-03 -.122E-02 -.159E+01 -.485E+02 -.125E+04 0.634E+01 0.476E+02 0.131E+04 -.477E+01 0.840E+00 -.531E+02 0.651E-03 0.337E-03 -.122E-02 0.314E+02 0.233E+02 -.125E+04 -.383E+02 -.247E+02 0.130E+04 0.691E+01 0.147E+01 -.536E+02 -.323E-03 -.125E-02 -.651E-02 0.314E+02 -.233E+02 -.125E+04 -.383E+02 0.247E+02 0.130E+04 0.691E+01 -.147E+01 -.536E+02 -.323E-03 0.125E-02 -.651E-02 -.132E+03 -.240E-11 -.606E+03 0.100E+03 -.314E-14 0.588E+03 0.313E+02 0.000E+00 0.186E+02 -.413E-03 -.428E-12 -.230E-02 0.140E+03 0.106E-11 -.260E+03 -.105E+03 -.208E-13 0.269E+03 -.354E+02 0.000E+00 -.857E+01 -.194E-02 0.170E-11 -.421E-02 -.144E+03 -.566E-12 -.570E+03 0.113E+03 -.178E-13 0.560E+03 0.309E+02 0.000E+00 0.104E+02 0.111E-02 0.444E-12 -.514E-02 -.293E+01 -.672E+02 0.902E+03 -.533E+01 0.997E+02 -.907E+03 0.827E+01 -.324E+02 0.552E+01 -.740E-03 -.159E-02 0.314E-02 -.293E+01 0.672E+02 0.902E+03 -.533E+01 -.997E+02 -.907E+03 0.827E+01 0.324E+02 0.552E+01 -.740E-03 0.159E-02 0.314E-02 0.125E+03 -.127E+03 -.577E+03 -.125E+03 0.126E+03 0.539E+03 -.204E+00 0.997E+00 0.383E+02 -.194E-02 -.322E-03 -.443E-02 0.125E+03 0.127E+03 -.577E+03 -.125E+03 -.126E+03 0.539E+03 -.204E+00 -.997E+00 0.383E+02 -.194E-02 0.322E-03 -.443E-02 0.102E+03 0.169E+03 -.537E+03 -.109E+03 -.170E+03 0.501E+03 0.692E+01 0.112E+01 0.356E+02 -.206E-03 -.614E-03 -.287E-02 0.102E+03 -.169E+03 -.537E+03 -.109E+03 0.170E+03 0.501E+03 0.692E+01 -.112E+01 0.356E+02 -.206E-03 0.614E-03 -.287E-02 0.140E+02 0.326E+01 0.868E+03 0.746E+01 0.636E+01 -.844E+03 -.214E+02 -.960E+01 -.235E+02 0.125E-02 -.175E-02 0.324E-02 0.140E+02 -.326E+01 0.868E+03 0.746E+01 -.636E+01 -.844E+03 -.214E+02 0.960E+01 -.235E+02 0.125E-02 0.175E-02 0.324E-02 0.638E+02 -.538E-12 0.278E+03 -.407E+02 0.262E-13 -.246E+03 -.231E+02 0.000E+00 -.321E+02 0.129E-02 -.109E-11 0.151E-02 -.132E+03 0.147E-11 -.941E+03 0.135E+03 0.118E-13 0.901E+03 -.284E+01 0.000E+00 0.401E+02 0.202E-02 0.199E-12 -.366E-02 0.401E+02 0.823E-13 0.893E+02 -.418E+02 -.344E-14 -.976E+02 0.164E+01 0.000E+00 0.832E+01 -.105E-03 0.120E-12 0.463E-03 0.913E+02 0.460E-13 -.880E+02 -.986E+02 -.531E-14 0.925E+02 0.722E+01 0.000E+00 -.446E+01 0.139E-03 0.345E-13 -.322E-03 0.530E+02 0.107E+02 0.150E+03 -.587E+02 -.109E+02 -.154E+03 0.574E+01 0.214E+00 0.383E+01 -.723E-04 0.414E-03 0.688E-03 0.530E+02 -.107E+02 0.150E+03 -.587E+02 0.109E+02 -.154E+03 0.574E+01 -.214E+00 0.383E+01 -.723E-04 -.414E-03 0.688E-03 -.181E+01 0.543E+02 0.312E+02 0.166E+01 -.596E+02 -.260E+02 0.131E+00 0.533E+01 -.514E+01 -.892E-04 0.348E-03 0.746E-03 -.181E+01 -.543E+02 0.312E+02 0.166E+01 0.596E+02 -.260E+02 0.131E+00 -.533E+01 -.514E+01 -.892E-04 -.348E-03 0.746E-03 -.425E+02 -.723E+01 0.733E+02 0.453E+02 0.563E+01 -.809E+02 -.283E+01 0.164E+01 0.755E+01 0.439E-04 -.262E-03 -.660E-04 -.425E+02 0.723E+01 0.733E+02 0.453E+02 -.563E+01 -.809E+02 -.283E+01 -.164E+01 0.755E+01 0.439E-04 0.262E-03 -.660E-04 0.197E+02 -.448E+02 -.174E+02 -.267E+02 0.483E+02 0.168E+02 0.703E+01 -.342E+01 0.556E+00 0.255E-04 -.404E-03 -.533E-03 0.197E+02 0.448E+02 -.174E+02 -.267E+02 -.483E+02 0.168E+02 0.703E+01 0.342E+01 0.556E+00 0.255E-04 0.404E-03 -.533E-03 -.653E+02 0.271E+02 -.610E+02 0.732E+02 -.261E+02 0.625E+02 -.789E+01 -.106E+01 -.157E+01 -.162E-03 0.307E-03 -.600E-03 -.653E+02 -.271E+02 -.610E+02 0.732E+02 0.261E+02 0.625E+02 -.789E+01 0.106E+01 -.157E+01 -.162E-03 -.307E-03 -.600E-03 -.301E+01 0.545E+02 0.508E+02 0.203E+01 -.587E+02 -.579E+02 0.102E+01 0.416E+01 0.707E+01 -.480E-04 0.665E-03 -.777E-04 -.301E+01 -.545E+02 0.508E+02 0.203E+01 0.587E+02 -.579E+02 0.102E+01 -.416E+01 0.707E+01 -.480E-04 -.665E-03 -.777E-04 0.930E+01 0.886E+02 0.982E+02 -.944E+01 -.966E+02 -.995E+02 0.150E+00 0.786E+01 0.133E+01 -.946E-04 0.414E-03 0.517E-03 0.930E+01 -.886E+02 0.982E+02 -.944E+01 0.966E+02 -.995E+02 0.150E+00 -.786E+01 0.133E+01 -.946E-04 -.414E-03 0.517E-03 -.152E+02 0.312E+01 0.133E+02 0.187E+02 -.199E+01 -.722E+01 -.346E+01 -.116E+01 -.605E+01 -.120E-03 0.290E-03 0.286E-03 -.152E+02 -.312E+01 0.133E+02 0.187E+02 0.199E+01 -.722E+01 -.346E+01 0.116E+01 -.605E+01 -.120E-03 -.290E-03 0.286E-03 -.348E+02 0.404E-12 -.220E+03 0.356E+02 -.352E-15 0.229E+03 -.711E+00 0.000E+00 -.849E+01 -.106E-03 -.880E-13 -.740E-03 -.955E+02 0.271E-12 -.593E+02 0.103E+03 -.898E-15 0.559E+02 -.778E+01 0.000E+00 0.348E+01 -.256E-03 -.370E-13 -.230E-03 0.443E+02 0.149E-12 0.530E+02 -.470E+02 0.106E-14 -.607E+02 0.272E+01 0.000E+00 0.764E+01 -.160E-04 0.819E-13 -.342E-03 -.394E+02 0.341E-13 -.180E+03 0.405E+02 0.118E-15 0.187E+03 -.107E+01 0.000E+00 -.704E+01 0.374E-03 0.703E-13 -.816E-03 0.936E+02 -.850E-13 -.115E+03 -.100E+03 -.174E-14 0.120E+03 0.667E+01 0.000E+00 -.522E+01 -.243E-03 0.274E-12 -.672E-03 -.105E+03 0.113E-12 -.515E+02 0.112E+03 0.285E-14 0.478E+02 -.762E+01 0.000E+00 0.376E+01 0.327E-03 0.641E-13 -.698E-03 -.509E+02 0.219E+02 0.971E+02 0.561E+02 -.243E+02 -.933E+02 -.511E+01 0.237E+01 -.379E+01 -.714E-04 -.251E-03 0.539E-03 -.509E+02 -.219E+02 0.971E+02 0.561E+02 0.243E+02 -.933E+02 -.511E+01 -.237E+01 -.379E+01 -.714E-04 0.251E-03 0.539E-03 0.197E+02 0.486E+02 0.193E+03 -.218E+02 -.547E+02 -.198E+03 0.211E+01 0.609E+01 0.402E+01 -.620E-04 -.213E-03 0.468E-03 0.197E+02 -.486E+02 0.193E+03 -.218E+02 0.547E+02 -.198E+03 0.211E+01 -.609E+01 0.402E+01 -.620E-04 0.213E-03 0.468E-03 0.626E+02 -.185E+02 -.168E+03 -.692E+02 0.167E+02 0.173E+03 0.661E+01 0.181E+01 -.453E+01 0.250E-03 -.446E-04 -.108E-02 0.626E+02 0.185E+02 -.168E+03 -.692E+02 -.167E+02 0.173E+03 0.661E+01 -.181E+01 -.453E+01 0.250E-03 0.446E-04 -.108E-02 -.976E+01 -.459E+02 -.162E+03 0.155E+02 0.492E+02 0.166E+03 -.579E+01 -.337E+01 -.373E+01 -.107E-02 -.354E-03 -.111E-02 -.976E+01 0.459E+02 -.162E+03 0.155E+02 -.492E+02 0.166E+03 -.579E+01 0.337E+01 -.373E+01 -.107E-02 0.354E-03 -.111E-02 0.458E+02 0.167E+02 -.187E+03 -.505E+02 -.141E+02 0.193E+03 0.471E+01 -.262E+01 -.613E+01 -.542E-04 -.155E-03 -.725E-03 0.458E+02 -.167E+02 -.187E+03 -.505E+02 0.141E+02 0.193E+03 0.471E+01 0.262E+01 -.613E+01 -.542E-04 0.155E-03 -.725E-03 -.113E+02 0.505E+02 -.134E+03 0.169E+02 -.536E+02 0.137E+03 -.560E+01 0.318E+01 -.231E+01 -.172E-03 -.773E-04 -.520E-03 -.113E+02 -.505E+02 -.134E+03 0.169E+02 0.536E+02 0.137E+03 -.560E+01 -.318E+01 -.231E+01 -.172E-03 0.773E-04 -.520E-03 0.181E+02 0.690E+02 0.167E+03 -.194E+02 -.766E+02 -.169E+03 0.131E+01 0.754E+01 0.163E+01 0.129E-03 -.310E-03 0.507E-03 0.181E+02 -.690E+02 0.167E+03 -.194E+02 0.766E+02 -.169E+03 0.131E+01 -.754E+01 0.163E+01 0.129E-03 0.310E-03 0.507E-03 0.461E+02 -.377E+02 0.198E+03 -.506E+02 0.426E+02 -.203E+03 0.446E+01 -.490E+01 0.434E+01 0.615E-04 -.255E-03 0.419E-03 0.461E+02 0.377E+02 0.198E+03 -.506E+02 -.426E+02 -.203E+03 0.446E+01 0.490E+01 0.434E+01 0.615E-04 0.255E-03 0.419E-03 -.167E+02 0.147E-12 0.147E+03 0.194E+02 0.189E-14 -.153E+03 -.277E+01 0.000E+00 0.678E+01 0.168E-03 -.257E-12 0.465E-03 0.621E+02 0.273E-12 -.208E+03 -.695E+02 0.522E-14 0.212E+03 0.736E+01 0.000E+00 -.419E+01 0.248E-03 0.362E-13 -.295E-03 0.853E+02 -.106E-13 0.525E+02 -.936E+02 0.388E-15 -.531E+02 0.823E+01 0.000E+00 0.558E+00 0.262E-03 -.209E-12 0.160E-03 -.824E+02 0.921E-13 -.207E+03 0.889E+02 0.145E-14 0.212E+03 -.654E+01 0.000E+00 -.541E+01 0.483E-03 0.263E-13 -.408E-03 ----------------------------------------------------------------------------------------------- 0.660E+02 0.674E-10 0.132E+03 -.104E-11 0.172E-12 -.716E-11 -.661E+02 0.000E+00 -.132E+03 0.475E-02 -.109E-10 -.936E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.92911 8.02780 1.57885 0.002097 0.000000 0.005466 4.44928 8.02780 4.11015 0.004364 0.000000 -0.010637 5.59554 13.18585 4.55069 -0.001181 0.004284 -0.005211 5.59554 2.86975 4.55069 -0.001181 -0.004284 -0.005211 0.03828 0.00000 4.19991 0.002015 0.000000 -0.001086 3.42179 0.00000 1.33897 -0.001815 0.000000 0.000509 2.87702 4.95185 2.19488 -0.001320 0.003790 0.000320 2.87702 11.10375 2.19488 -0.001320 -0.003790 0.000320 8.88229 12.19404 3.26678 0.003946 -0.023006 -0.020216 8.88229 3.86156 3.26678 0.003946 0.023006 -0.020216 1.39149 12.18131 7.97591 -0.006277 0.006866 -0.005078 1.39149 3.87429 7.97591 -0.006277 -0.006866 -0.005078 8.39953 0.00000 8.22892 -0.000670 0.000000 0.015788 3.47026 8.02780 8.00165 -0.000192 0.000000 -0.005175 6.14237 11.81205 8.21535 0.004219 -0.005276 0.002041 6.14237 4.24355 8.21535 0.004219 0.005276 0.002041 8.52789 13.36811 6.15233 -0.014595 -0.011905 0.018276 8.52789 2.68749 6.15233 -0.014595 0.011905 0.018276 3.78990 10.75417 5.96514 -0.000439 -0.011474 -0.008844 3.78990 5.30143 5.96514 -0.000439 0.011474 -0.008844 8.52275 13.28056 9.88757 0.000272 -0.001880 0.055701 8.52275 2.77504 9.88757 0.000272 0.001880 0.055701 3.54729 10.75766 9.82917 0.010323 0.010626 0.041313 3.54729 5.29794 9.82917 0.010323 -0.010626 0.041313 1.37078 8.02780 2.80155 -0.001049 0.000000 -0.001235 7.54283 8.02780 4.89064 0.002198 0.000000 0.002576 2.77793 14.11813 3.69026 -0.001705 -0.000415 0.001229 2.77793 1.93747 3.69026 -0.001705 0.000415 0.001229 6.45670 0.00000 1.98535 0.002448 0.000000 -0.005168 0.41939 0.00000 1.01494 -0.001722 0.000000 0.007148 5.68975 5.70570 1.19292 0.004303 -0.001800 -0.009684 5.68975 10.34990 1.19292 0.004303 0.001800 -0.009684 4.73482 11.69315 6.61085 -0.032693 -0.030329 -0.029814 4.73482 4.36245 6.61085 -0.032693 0.030329 -0.029814 9.48306 12.28621 6.43402 0.031355 -0.033973 0.000436 9.48306 3.76939 6.43402 0.031355 0.033973 0.000436 7.18504 13.07781 6.65679 -0.005873 0.008374 -0.011737 7.18504 2.97779 6.65679 -0.005873 -0.008374 -0.011737 9.04251 14.68788 6.61277 -0.005375 0.003815 -0.022684 9.04251 1.36772 6.61277 -0.005375 -0.003815 -0.022684 4.00273 9.36773 6.43924 -0.006988 0.021424 -0.010042 4.00273 6.68787 6.43924 -0.006988 -0.021424 -0.010042 2.37213 11.19569 6.21513 0.015647 0.011025 -0.005460 2.37213 4.85991 6.21513 0.015647 -0.011025 -0.005460 8.42075 13.50252 4.62350 -0.018142 0.013845 0.032908 8.42075 2.55308 4.62350 -0.018142 -0.013845 0.032908 4.03356 10.77289 4.48406 0.004291 0.012000 0.025260 4.03356 5.28271 4.48406 0.004291 -0.012000 0.025260 1.51213 8.02780 7.09563 0.006570 0.000000 -0.003664 7.78575 10.52391 3.22874 0.021997 -0.001997 -0.010568 7.78575 5.53169 3.22874 0.021997 0.001997 -0.010568 2.09697 14.00628 7.09778 0.002224 0.015399 0.002583 2.09697 2.04932 7.09778 0.002224 -0.015399 0.002583 7.27709 10.16019 7.46186 0.021061 -0.027231 0.011906 7.27709 5.89541 7.46186 0.021061 0.027231 0.011906 0.80632 11.00157 4.01305 -0.003385 0.001508 -0.010129 0.80632 5.05403 4.01305 -0.003385 -0.001508 -0.010129 2.94159 11.99190 9.19505 0.018847 -0.004046 -0.009979 2.94159 4.06370 9.19505 0.018847 0.004046 -0.009979 7.74821 12.06705 9.41265 -0.001981 -0.002583 0.012255 7.74821 3.98855 9.41265 -0.001981 0.002583 0.012255 0.23799 13.25378 9.18526 0.025275 -0.025106 -0.005244 0.23799 2.80182 9.18526 0.025275 0.025106 -0.005244 7.76817 14.50717 9.37740 -0.012023 0.024168 -0.009733 7.76817 1.54843 9.37740 -0.012023 -0.024168 -0.009733 2.83349 9.56679 9.15861 -0.001257 -0.014182 -0.017654 2.83349 6.48881 9.15861 -0.001257 0.014182 -0.017654 4.98074 10.71694 9.42140 0.015265 0.005720 -0.010261 4.98074 5.33866 9.42140 0.015265 -0.005720 -0.010261 8.65052 13.31320 11.32183 -0.006371 -0.005440 -0.029186 8.65052 2.74240 11.32183 -0.006371 0.005440 -0.029186 3.36225 10.71871 11.25398 0.007883 0.010964 -0.035471 3.36225 5.33689 11.25398 0.007883 -0.010964 -0.035471 5.35897 8.02780 8.75618 0.022624 0.000000 -0.019547 6.51958 0.00000 7.33226 0.003907 0.000000 0.006331 0.75513 0.00000 8.80679 -0.008255 0.000000 0.001848 0.59875 2.95657 2.00354 -0.009056 0.006873 -0.003411 0.59875 13.09903 2.00354 -0.009056 -0.006873 -0.003411 5.27854 13.64027 8.75431 -0.000777 -0.000533 -0.002127 5.27854 2.41533 8.75431 -0.000777 0.000533 -0.002127 0.40600 10.38511 8.60121 0.005973 -0.001489 0.005878 0.40600 5.67049 8.60121 0.005973 0.001489 0.005878 7.31015 3.10224 2.04956 -0.005049 0.002367 0.008977 7.31015 12.95336 2.04956 -0.005049 -0.002367 0.008977 5.36445 0.00000 4.81105 0.005241 0.000000 -0.002704 1.03750 0.00000 11.39225 -0.025811 0.000000 0.032164 1.30165 8.02780 6.14968 -0.002030 0.000000 0.007839 0.67136 8.02780 7.58309 0.000354 0.000000 0.017859 6.94445 10.47516 2.67240 -0.010015 -0.004245 0.000717 6.94445 5.58044 2.67240 -0.010015 0.004245 0.000717 7.75265 9.79704 3.91123 -0.000215 -0.005625 0.007281 7.75265 6.25856 3.91123 -0.000215 0.005625 0.007281 2.40907 13.81977 6.19037 -0.005336 0.002662 0.004098 2.40907 2.23583 6.19037 -0.005336 -0.002662 0.004098 1.21052 14.43365 6.99140 -0.003543 0.005685 0.001258 1.21052 1.62195 6.99140 -0.003543 -0.005685 0.001258 8.24084 10.27597 7.62551 -0.017075 -0.001563 0.013715 8.24084 5.77963 7.62551 -0.017075 0.001563 0.013715 7.17999 9.67424 6.62149 0.008898 0.016044 0.015952 7.17999 6.38136 6.62149 0.008898 -0.016044 0.015952 0.79345 10.02875 3.85837 0.001675 -0.007926 -0.000186 0.79345 6.02685 3.85837 0.001675 0.007926 -0.000186 1.31046 11.14600 4.87929 0.006214 -0.000896 0.005631 1.31046 4.90960 4.87929 0.006214 0.000896 0.005631 5.46153 8.02780 9.72226 -0.004756 0.000000 -0.016465 6.24994 8.02780 8.37471 -0.031671 0.000000 -0.004820 6.17551 0.00000 6.41448 -0.005467 0.000000 -0.007428 0.92266 0.00000 9.79940 0.001928 0.000000 0.023555 5.74324 0.00000 7.91620 -0.005025 0.000000 0.001297 1.62548 0.00000 8.38228 -0.001914 0.000000 0.004401 1.35891 2.59581 2.56832 0.005886 -0.005917 0.008848 1.35891 13.45979 2.56832 0.005886 0.005917 0.008848 0.32552 2.14844 1.48704 -0.000119 -0.001874 0.002246 0.32552 13.90716 1.48704 -0.000119 0.001874 0.002246 4.50812 13.43355 9.32445 0.005485 -0.002828 -0.016992 4.50812 2.62205 9.32445 0.005485 0.002828 -0.016992 6.01336 14.07227 9.26739 -0.000150 -0.002018 -0.005741 6.01336 1.98333 9.26739 -0.000150 0.002018 -0.005741 9.45857 10.69261 9.35568 0.006384 0.001177 0.003135 9.45857 5.36299 9.35568 0.006384 -0.001177 0.003135 1.23508 9.92311 8.96422 -0.002733 0.000152 0.002030 1.23508 6.13249 8.96422 -0.002733 -0.000152 0.002030 7.12847 2.15458 1.82746 -0.003202 0.000902 0.002510 7.12847 13.90102 1.82746 -0.003202 -0.000902 0.002510 6.74556 3.69566 1.49886 -0.006099 0.002658 -0.000965 6.74556 12.35994 1.49886 -0.006099 -0.002658 -0.000965 5.71748 0.00000 3.87603 -0.007073 0.000000 0.008687 0.20738 0.00000 11.89854 0.003466 0.000000 -0.025644 4.39113 0.00000 4.72316 -0.016654 0.000000 -0.001201 1.76933 0.00000 12.02714 -0.032002 0.000000 -0.010876 ----------------------------------------------------------------------------------- total drift: -0.036925 0.000000 -0.023949 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4498572282 eV energy without entropy= -680.4498572282 energy(sigma->0) = -680.44985723 d Force = 0.1538765E-03[-0.441E-04, 0.352E-03] d Energy = 0.1690843E-03-0.152E-04 d Force = 0.2375986E+01[ 0.238E+01, 0.238E+01] d Ewald = 0.2375986E+01 0.559E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2966258E-03 (-0.1892092E-01) number of electron 559.9999984 magnetization augmentation part 34.9584611 magnetization free energy = -0.670915188203E+03 energy without entropy= -0.670915188203E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.3815783E-03 (-0.4632173E-03) number of electron 559.9999984 magnetization augmentation part 34.9579125 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0186 1.0186 free energy = -0.670915569781E+03 energy without entropy= -0.670915569781E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.3750350E-04 (-0.1335011E-04) number of electron 559.9999984 magnetization augmentation part 34.9580128 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3978 1.0355 1.7602 free energy = -0.670915532278E+03 energy without entropy= -0.670915532278E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4958412E-05 (-0.8303140E-05) number of electron 559.9999984 magnetization augmentation part 34.9580128 magnetization free energy = -0.670915527319E+03 energy without entropy= -0.670915527319E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1101 2 -39.8175 3 -39.5924 4 -39.5924 5 -39.9148 6 -40.5869 7 -40.5006 8 -40.5006 9 -44.2087 10 -44.2087 11 -42.3777 12 -42.3777 13 -42.3313 14 -42.3844 15 -42.3220 16 -42.3220 17 -99.0648 18 -99.0648 19 -98.7498 20 -98.7498 21 -97.1109 22 -97.1109 23 -97.1892 24 -97.1892 25 -98.1847 26 -98.3771 27 -98.2029 28 -98.2029 29 -98.1043 30 -97.5073 31 -98.1414 32 -98.1414 33 -78.2982 34 -78.2982 35 -78.5168 36 -78.5168 37 -78.5022 38 -78.5022 39 -78.6818 40 -78.6818 41 -78.2941 42 -78.2941 43 -78.4285 44 -78.4285 45 -78.9704 46 -78.9704 47 -78.2723 48 -78.2723 49 -79.3704 50 -80.2982 51 -80.2982 52 -78.9128 53 -78.9128 54 -79.0294 55 -79.0294 56 -80.0045 57 -80.0045 58 -76.9902 59 -76.9902 60 -76.8996 61 -76.8996 62 -76.8333 63 -76.8333 64 -76.9981 65 -76.9981 66 -77.1714 67 -77.1714 68 -76.9054 69 -76.9054 70 -76.1957 71 -76.1957 72 -76.2646 73 -76.2646 74 -78.5529 75 -78.6195 76 -77.9880 77 -80.2182 78 -80.2182 79 -78.1534 80 -78.1534 81 -78.5160 82 -78.5160 83 -80.3628 84 -80.3628 85 -79.5628 86 -77.9537 87 -43.4346 88 -43.1992 89 -43.3092 90 -43.3092 91 -43.5483 92 -43.5483 93 -42.7808 94 -42.7808 95 -42.4181 96 -42.4181 97 -42.4653 98 -42.4653 99 -42.9056 100 -42.9056 101 -43.6506 102 -43.6506 103 -42.6771 104 -42.6771 105 -42.3701 106 -42.5280 107 -42.3300 108 -40.8869 109 -42.5604 110 -42.2815 111 -43.2355 112 -43.2355 113 -43.4091 114 -43.4091 115 -41.7699 116 -41.7699 117 -41.4179 118 -41.4179 119 -42.1236 120 -42.1236 121 -41.3614 122 -41.3614 123 -43.6713 124 -43.6713 125 -43.8067 126 -43.8067 127 -42.9005 128 -41.7565 129 -43.4403 130 -42.0360 E-fermi : -2.6545 XC(G=0): -3.8783 alpha+bet : -3.0568 Fermi energy: -2.6545023263 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8103 2.00000 2 -33.3019 2.00000 3 -33.2232 2.00000 4 -33.2231 2.00000 5 -32.6313 2.00000 6 -32.5457 2.00000 7 -32.3350 2.00000 8 -32.3345 2.00000 9 -27.4965 2.00000 10 -27.4890 2.00000 11 -27.1080 2.00000 12 -27.1006 2.00000 13 -25.5468 2.00000 14 -25.5404 2.00000 15 -25.4620 2.00000 16 -25.4565 2.00000 17 -24.9988 2.00000 18 -24.9969 2.00000 19 -24.7929 2.00000 20 -24.7901 2.00000 21 -24.7607 2.00000 22 -24.7588 2.00000 23 -24.5246 2.00000 24 -24.5229 2.00000 25 -24.2353 2.00000 26 -24.0878 2.00000 27 -23.7359 2.00000 28 -23.7075 2.00000 29 -23.7006 2.00000 30 -23.6861 2.00000 31 -23.3862 2.00000 32 -23.3400 2.00000 33 -23.3253 2.00000 34 -23.2956 2.00000 35 -23.2874 2.00000 36 -23.2748 2.00000 37 -23.1895 2.00000 38 -23.1756 2.00000 39 -23.0776 2.00000 40 -23.0714 2.00000 41 -23.0309 2.00000 42 -22.9772 2.00000 43 -22.9165 2.00000 44 -22.9002 2.00000 45 -22.8538 2.00000 46 -22.7746 2.00000 47 -22.7707 2.00000 48 -22.7569 2.00000 49 -22.7517 2.00000 50 -22.4235 2.00000 51 -21.4676 2.00000 52 -21.4572 2.00000 53 -21.3998 2.00000 54 -21.3944 2.00000 55 -21.3506 2.00000 56 -21.3408 2.00000 57 -21.3181 2.00000 58 -21.2951 2.00000 59 -21.2786 2.00000 60 -21.2648 2.00000 61 -21.2500 2.00000 62 -21.2351 2.00000 63 -18.0124 2.00000 64 -17.9042 2.00000 65 -17.8362 2.00000 66 -17.7956 2.00000 67 -17.7815 2.00000 68 -17.6833 2.00000 69 -17.6696 2.00000 70 -17.3203 2.00000 71 -17.2512 2.00000 72 -17.1757 2.00000 73 -17.1591 2.00000 74 -16.8310 2.00000 75 -16.7860 2.00000 76 -16.7661 2.00000 77 -16.7405 2.00000 78 -16.7258 2.00000 79 -16.7171 2.00000 80 -16.6511 2.00000 81 -16.6495 2.00000 82 -16.5391 2.00000 83 -16.1582 2.00000 84 -16.1487 2.00000 85 -16.0832 2.00000 86 -16.0608 2.00000 87 -16.0462 2.00000 88 -16.0265 2.00000 89 -15.8967 2.00000 90 -15.8800 2.00000 91 -15.8579 2.00000 92 -15.8511 2.00000 93 -15.8377 2.00000 94 -15.8322 2.00000 95 -13.4634 2.00000 96 -13.3066 2.00000 97 -13.1994 2.00000 98 -13.1171 2.00000 99 -13.0009 2.00000 100 -12.8324 2.00000 101 -12.6540 2.00000 102 -12.5547 2.00000 103 -12.4174 2.00000 104 -12.3673 2.00000 105 -12.2447 2.00000 106 -12.2369 2.00000 107 -12.1582 2.00000 108 -12.0264 2.00000 109 -11.8487 2.00000 110 -11.8362 2.00000 111 -11.7251 2.00000 112 -11.6523 2.00000 113 -11.6510 2.00000 114 -11.5964 2.00000 115 -11.5388 2.00000 116 -11.3529 2.00000 117 -11.3133 2.00000 118 -11.1857 2.00000 119 -11.0872 2.00000 120 -11.0175 2.00000 121 -10.9570 2.00000 122 -10.9464 2.00000 123 -10.8818 2.00000 124 -10.8360 2.00000 125 -10.7444 2.00000 126 -10.7419 2.00000 127 -10.7000 2.00000 128 -10.6539 2.00000 129 -10.5948 2.00000 130 -10.5900 2.00000 131 -10.4925 2.00000 132 -10.4175 2.00000 133 -10.3942 2.00000 134 -10.2175 2.00000 135 -10.1820 2.00000 136 -10.1004 2.00000 137 -10.0853 2.00000 138 -10.0561 2.00000 139 -9.9645 2.00000 140 -9.9534 2.00000 141 -9.6986 2.00000 142 -9.6587 2.00000 143 -9.5193 2.00000 144 -9.4267 2.00000 145 -9.3664 2.00000 146 -9.3658 2.00000 147 -9.3541 2.00000 148 -9.2658 2.00000 149 -9.2243 2.00000 150 -8.9672 2.00000 151 -8.9562 2.00000 152 -8.8989 2.00000 153 -8.8857 2.00000 154 -8.6849 2.00000 155 -8.4085 2.00000 156 -8.3719 2.00000 157 -8.3630 2.00000 158 -8.3131 2.00000 159 -8.2135 2.00000 160 -8.1532 2.00000 161 -8.0393 2.00000 162 -8.0025 2.00000 163 -7.9554 2.00000 164 -7.8904 2.00000 165 -7.8861 2.00000 166 -7.8294 2.00000 167 -7.8052 2.00000 168 -7.7701 2.00000 169 -7.7287 2.00000 170 -7.6510 2.00000 171 -7.6443 2.00000 172 -7.5750 2.00000 173 -7.4997 2.00000 174 -7.4554 2.00000 175 -7.4489 2.00000 176 -7.3354 2.00000 177 -7.3251 2.00000 178 -7.2837 2.00000 179 -7.2822 2.00000 180 -7.2461 2.00000 181 -7.2150 2.00000 182 -7.2067 2.00000 183 -7.1722 2.00000 184 -7.1038 2.00000 185 -7.0815 2.00000 186 -7.0649 2.00000 187 -6.9912 2.00000 188 -6.9753 2.00000 189 -6.9308 2.00000 190 -6.9134 2.00000 191 -6.9058 2.00000 192 -6.8393 2.00000 193 -6.7637 2.00000 194 -6.7191 2.00000 195 -6.6942 2.00000 196 -6.6588 2.00000 197 -6.6235 2.00000 198 -6.5509 2.00000 199 -6.4440 2.00000 200 -6.4231 2.00000 201 -6.4132 2.00000 202 -6.3480 2.00000 203 -6.2316 2.00000 204 -6.2314 2.00000 205 -6.2129 2.00000 206 -6.1299 2.00000 207 -6.1281 2.00000 208 -6.0949 2.00000 209 -6.0823 2.00000 210 -6.0726 2.00000 211 -6.0478 2.00000 212 -6.0350 2.00000 213 -6.0241 2.00000 214 -6.0067 2.00000 215 -6.0062 2.00000 216 -5.9874 2.00000 217 -5.9627 2.00000 218 -5.9395 2.00000 219 -5.9270 2.00000 220 -5.8933 2.00000 221 -5.8883 2.00000 222 -5.8756 2.00000 223 -5.8245 2.00000 224 -5.8234 2.00000 225 -5.7931 2.00000 226 -5.7781 2.00000 227 -5.7740 2.00000 228 -5.7186 2.00000 229 -5.7089 2.00000 230 -5.6817 2.00000 231 -5.6551 2.00000 232 -5.6426 2.00000 233 -5.6277 2.00000 234 -5.5271 2.00000 235 -5.5026 2.00000 236 -5.4675 2.00000 237 -5.3872 2.00000 238 -5.3083 2.00000 239 -5.2830 2.00000 240 -5.2560 2.00000 241 -5.2000 2.00000 242 -5.1681 2.00000 243 -5.1412 2.00000 244 -5.1392 2.00000 245 -5.1259 2.00000 246 -5.0929 2.00000 247 -5.0874 2.00000 248 -5.0756 2.00000 249 -5.0531 2.00000 250 -5.0372 2.00000 251 -5.0178 2.00000 252 -5.0061 2.00000 253 -4.9888 2.00000 254 -4.9831 2.00000 255 -4.9535 2.00000 256 -4.9091 2.00000 257 -4.8809 2.00000 258 -4.8319 2.00000 259 -4.8090 2.00000 260 -4.8031 2.00000 261 -4.7866 2.00000 262 -4.7454 2.00000 263 -4.7335 2.00000 264 -4.7120 2.00000 265 -4.6869 2.00000 266 -4.5809 2.00000 267 -4.4739 2.00000 268 -4.3668 2.00000 269 -3.8796 2.00000 270 -3.7062 2.00000 271 -3.6136 2.00000 272 -3.4708 2.00000 273 -3.1223 2.00000 274 -3.0708 2.00000 275 -3.0676 2.00000 276 -3.0398 2.00000 277 -3.0314 2.00000 278 -2.9516 2.00000 279 -2.9203 2.00000 280 -2.9046 2.00000 281 -0.5679 0.00000 282 0.2164 0.00000 283 0.2536 0.00000 284 0.7028 0.00000 285 1.1254 0.00000 286 1.1681 0.00000 287 1.1972 0.00000 288 1.3556 0.00000 289 1.4594 0.00000 290 1.5562 0.00000 291 1.7182 0.00000 292 1.7545 0.00000 293 1.8087 0.00000 294 1.8540 0.00000 295 1.9741 0.00000 296 2.0311 0.00000 297 2.0814 0.00000 298 2.1779 0.00000 299 2.2374 0.00000 300 2.2449 0.00000 301 2.3351 0.00000 302 2.3812 0.00000 303 2.4377 0.00000 304 2.4668 0.00000 305 2.5690 0.00000 306 2.6366 0.00000 307 2.6995 0.00000 308 2.7769 0.00000 309 2.7920 0.00000 310 2.8092 0.00000 311 2.8481 0.00000 312 2.8571 0.00000 313 2.8985 0.00000 314 2.9615 0.00000 315 3.0462 0.00000 316 3.0471 0.00000 317 3.1352 0.00000 318 3.1598 0.00000 319 3.1661 0.00000 320 3.1908 0.00000 321 3.2817 0.00000 322 3.2824 0.00000 323 3.3370 0.00000 324 3.3727 0.00000 325 3.4201 0.00000 326 3.4250 0.00000 327 3.4936 0.00000 328 3.4948 0.00000 329 3.5558 0.00000 330 3.5586 0.00000 331 3.6106 0.00000 332 3.6613 0.00000 333 3.6636 0.00000 334 3.7114 0.00000 335 3.7256 0.00000 336 3.7437 0.00000 337 3.7812 0.00000 338 3.8119 0.00000 339 3.8698 0.00000 340 3.8901 0.00000 341 3.9208 0.00000 342 3.9275 0.00000 343 3.9901 0.00000 344 4.0108 0.00000 345 4.0217 0.00000 346 4.0515 0.00000 347 4.0516 0.00000 348 4.0911 0.00000 349 4.1122 0.00000 350 4.1205 0.00000 351 4.1794 0.00000 352 4.2097 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8103 2.00000 2 -33.3019 2.00000 3 -33.2232 2.00000 4 -33.2231 2.00000 5 -32.6313 2.00000 6 -32.5457 2.00000 7 -32.3350 2.00000 8 -32.3345 2.00000 9 -27.4964 2.00000 10 -27.4889 2.00000 11 -27.1081 2.00000 12 -27.1007 2.00000 13 -25.5458 2.00000 14 -25.5394 2.00000 15 -25.4630 2.00000 16 -25.4575 2.00000 17 -24.9989 2.00000 18 -24.9970 2.00000 19 -24.7929 2.00000 20 -24.7901 2.00000 21 -24.7608 2.00000 22 -24.7589 2.00000 23 -24.5242 2.00000 24 -24.5225 2.00000 25 -24.2353 2.00000 26 -24.0879 2.00000 27 -23.7348 2.00000 28 -23.7064 2.00000 29 -23.7032 2.00000 30 -23.6884 2.00000 31 -23.3855 2.00000 32 -23.3386 2.00000 33 -23.3228 2.00000 34 -23.2961 2.00000 35 -23.2855 2.00000 36 -23.2758 2.00000 37 -23.1897 2.00000 38 -23.1759 2.00000 39 -23.0751 2.00000 40 -23.0699 2.00000 41 -23.0309 2.00000 42 -22.9785 2.00000 43 -22.9192 2.00000 44 -22.9020 2.00000 45 -22.8537 2.00000 46 -22.7741 2.00000 47 -22.7701 2.00000 48 -22.7578 2.00000 49 -22.7526 2.00000 50 -22.4235 2.00000 51 -21.4639 2.00000 52 -21.4537 2.00000 53 -21.3872 2.00000 54 -21.3853 2.00000 55 -21.3572 2.00000 56 -21.3449 2.00000 57 -21.3262 2.00000 58 -21.3016 2.00000 59 -21.2800 2.00000 60 -21.2663 2.00000 61 -21.2503 2.00000 62 -21.2356 2.00000 63 -18.0157 2.00000 64 -17.9042 2.00000 65 -17.8364 2.00000 66 -17.7892 2.00000 67 -17.7819 2.00000 68 -17.6922 2.00000 69 -17.6771 2.00000 70 -17.3198 2.00000 71 -17.2509 2.00000 72 -17.1579 2.00000 73 -17.1445 2.00000 74 -16.8310 2.00000 75 -16.7857 2.00000 76 -16.7661 2.00000 77 -16.7399 2.00000 78 -16.7260 2.00000 79 -16.7187 2.00000 80 -16.6499 2.00000 81 -16.6489 2.00000 82 -16.5597 2.00000 83 -16.1572 2.00000 84 -16.1495 2.00000 85 -16.0834 2.00000 86 -16.0623 2.00000 87 -16.0469 2.00000 88 -16.0264 2.00000 89 -15.8958 2.00000 90 -15.8804 2.00000 91 -15.8578 2.00000 92 -15.8493 2.00000 93 -15.8383 2.00000 94 -15.8323 2.00000 95 -13.4139 2.00000 96 -13.2568 2.00000 97 -13.1877 2.00000 98 -13.1230 2.00000 99 -13.0597 2.00000 100 -12.9168 2.00000 101 -12.6503 2.00000 102 -12.5544 2.00000 103 -12.4142 2.00000 104 -12.3653 2.00000 105 -12.2448 2.00000 106 -12.2359 2.00000 107 -12.1592 2.00000 108 -12.0242 2.00000 109 -11.8683 2.00000 110 -11.8647 2.00000 111 -11.7423 2.00000 112 -11.6461 2.00000 113 -11.6194 2.00000 114 -11.5271 2.00000 115 -11.5230 2.00000 116 -11.3488 2.00000 117 -11.3223 2.00000 118 -11.2082 2.00000 119 -11.0953 2.00000 120 -11.0545 2.00000 121 -10.9242 2.00000 122 -10.8936 2.00000 123 -10.8846 2.00000 124 -10.8360 2.00000 125 -10.7993 2.00000 126 -10.7943 2.00000 127 -10.7376 2.00000 128 -10.6551 2.00000 129 -10.5853 2.00000 130 -10.5645 2.00000 131 -10.4308 2.00000 132 -10.4293 2.00000 133 -10.3734 2.00000 134 -10.1882 2.00000 135 -10.1722 2.00000 136 -10.0945 2.00000 137 -10.0930 2.00000 138 -10.0597 2.00000 139 -9.9786 2.00000 140 -9.9490 2.00000 141 -9.7177 2.00000 142 -9.6803 2.00000 143 -9.5317 2.00000 144 -9.4305 2.00000 145 -9.4008 2.00000 146 -9.3598 2.00000 147 -9.3000 2.00000 148 -9.2659 2.00000 149 -9.1112 2.00000 150 -9.0406 2.00000 151 -8.9627 2.00000 152 -8.9323 2.00000 153 -8.8841 2.00000 154 -8.6601 2.00000 155 -8.4589 2.00000 156 -8.4089 2.00000 157 -8.3704 2.00000 158 -8.2901 2.00000 159 -8.2058 2.00000 160 -8.1472 2.00000 161 -7.9879 2.00000 162 -7.9829 2.00000 163 -7.9491 2.00000 164 -7.9401 2.00000 165 -7.9071 2.00000 166 -7.8327 2.00000 167 -7.7712 2.00000 168 -7.7635 2.00000 169 -7.7240 2.00000 170 -7.6381 2.00000 171 -7.6277 2.00000 172 -7.5628 2.00000 173 -7.5001 2.00000 174 -7.4785 2.00000 175 -7.4718 2.00000 176 -7.4111 2.00000 177 -7.3939 2.00000 178 -7.2800 2.00000 179 -7.2245 2.00000 180 -7.2074 2.00000 181 -7.1787 2.00000 182 -7.1639 2.00000 183 -7.1155 2.00000 184 -7.0823 2.00000 185 -7.0658 2.00000 186 -7.0390 2.00000 187 -7.0206 2.00000 188 -6.9485 2.00000 189 -6.9456 2.00000 190 -6.8996 2.00000 191 -6.8986 2.00000 192 -6.8195 2.00000 193 -6.8166 2.00000 194 -6.7278 2.00000 195 -6.7265 2.00000 196 -6.7068 2.00000 197 -6.6643 2.00000 198 -6.5497 2.00000 199 -6.4609 2.00000 200 -6.3931 2.00000 201 -6.3424 2.00000 202 -6.3159 2.00000 203 -6.2654 2.00000 204 -6.2320 2.00000 205 -6.1980 2.00000 206 -6.1511 2.00000 207 -6.1187 2.00000 208 -6.0990 2.00000 209 -6.0615 2.00000 210 -6.0417 2.00000 211 -6.0393 2.00000 212 -6.0378 2.00000 213 -6.0247 2.00000 214 -6.0136 2.00000 215 -5.9980 2.00000 216 -5.9860 2.00000 217 -5.9721 2.00000 218 -5.9682 2.00000 219 -5.9413 2.00000 220 -5.9185 2.00000 221 -5.8690 2.00000 222 -5.8564 2.00000 223 -5.8558 2.00000 224 -5.8229 2.00000 225 -5.7957 2.00000 226 -5.7758 2.00000 227 -5.7684 2.00000 228 -5.7617 2.00000 229 -5.7257 2.00000 230 -5.6851 2.00000 231 -5.6734 2.00000 232 -5.6465 2.00000 233 -5.6013 2.00000 234 -5.4840 2.00000 235 -5.4675 2.00000 236 -5.4634 2.00000 237 -5.3758 2.00000 238 -5.3318 2.00000 239 -5.2758 2.00000 240 -5.2655 2.00000 241 -5.1767 2.00000 242 -5.1649 2.00000 243 -5.1637 2.00000 244 -5.1487 2.00000 245 -5.1430 2.00000 246 -5.1128 2.00000 247 -5.1097 2.00000 248 -5.1001 2.00000 249 -5.0748 2.00000 250 -5.0475 2.00000 251 -5.0383 2.00000 252 -5.0041 2.00000 253 -5.0008 2.00000 254 -4.9569 2.00000 255 -4.9039 2.00000 256 -4.8985 2.00000 257 -4.8879 2.00000 258 -4.8739 2.00000 259 -4.8188 2.00000 260 -4.8110 2.00000 261 -4.7974 2.00000 262 -4.7461 2.00000 263 -4.7453 2.00000 264 -4.7126 2.00000 265 -4.6929 2.00000 266 -4.5808 2.00000 267 -4.4737 2.00000 268 -4.3690 2.00000 269 -3.8217 2.00000 270 -3.6646 2.00000 271 -3.6550 2.00000 272 -3.5218 2.00000 273 -3.1259 2.00000 274 -3.0795 2.00000 275 -3.0627 2.00000 276 -3.0475 2.00000 277 -3.0023 2.00000 278 -2.9394 2.00000 279 -2.9364 2.00000 280 -2.9181 2.00000 281 -0.0766 0.00000 282 -0.0425 0.00000 283 0.5440 0.00000 284 0.7111 0.00000 285 0.7426 0.00000 286 0.9026 0.00000 287 0.9386 0.00000 288 1.2243 0.00000 289 1.6073 0.00000 290 1.7092 0.00000 291 1.7152 0.00000 292 1.7769 0.00000 293 1.8638 0.00000 294 1.8791 0.00000 295 1.9644 0.00000 296 2.0772 0.00000 297 2.1106 0.00000 298 2.1398 0.00000 299 2.2199 0.00000 300 2.3436 0.00000 301 2.3786 0.00000 302 2.4198 0.00000 303 2.5164 0.00000 304 2.5366 0.00000 305 2.5914 0.00000 306 2.6382 0.00000 307 2.6795 0.00000 308 2.6825 0.00000 309 2.7617 0.00000 310 2.7864 0.00000 311 2.8271 0.00000 312 2.8897 0.00000 313 2.9113 0.00000 314 2.9864 0.00000 315 3.0265 0.00000 316 3.0889 0.00000 317 3.1611 0.00000 318 3.1647 0.00000 319 3.2144 0.00000 320 3.2172 0.00000 321 3.2412 0.00000 322 3.2669 0.00000 323 3.2688 0.00000 324 3.3493 0.00000 325 3.3736 0.00000 326 3.4097 0.00000 327 3.4439 0.00000 328 3.4678 0.00000 329 3.5382 0.00000 330 3.5644 0.00000 331 3.6059 0.00000 332 3.6456 0.00000 333 3.6740 0.00000 334 3.7249 0.00000 335 3.7435 0.00000 336 3.7499 0.00000 337 3.7706 0.00000 338 3.7923 0.00000 339 3.8012 0.00000 340 3.8068 0.00000 341 3.8712 0.00000 342 3.8920 0.00000 343 3.9057 0.00000 344 3.9172 0.00000 345 3.9584 0.00000 346 4.0432 0.00000 347 4.0506 0.00000 348 4.0729 0.00000 349 4.1037 0.00000 350 4.1187 0.00000 351 4.1551 0.00000 352 4.1675 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.522 -1.097 -0.000 0.001 -0.001 -0.000 0.001 -0.001 -1.097 -1.334 -0.000 0.003 -0.002 -0.000 0.003 -0.002 -0.000 -0.000 -18.265 -0.000 0.000 -17.966 -0.000 0.000 0.001 0.003 -0.000 -18.270 0.007 -0.000 -17.970 0.007 -0.001 -0.002 0.000 0.007 -18.262 0.000 0.007 -17.963 -0.000 -0.000 -17.966 -0.000 0.000 -17.664 -0.000 0.000 0.001 0.003 -0.000 -17.970 0.007 -0.000 -17.668 0.006 -0.001 -0.002 0.000 0.007 -17.963 0.000 0.006 -17.661 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.000 -0.000 0.002 -0.000 0.000 0.002 -0.000 0.000 -0.003 -0.001 0.000 0.003 0.001 0.000 0.003 0.001 0.005 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.023 0.000 -0.047 0.023 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.196 0.000 -0.223 0.098 0.000 0.189 -0.083 0.000 0.000 -0.008 0.007 0.001 0.000 0.000 3.114 0.000 0.000 -1.107 0.000 0.000 0.058 -0.034 0.000 0.000 0.000 0.047 -0.223 0.000 2.638 0.358 0.000 -0.687 -0.287 0.000 0.000 -0.043 0.007 0.005 -0.023 0.098 0.000 0.358 3.164 0.000 -0.287 -1.132 0.000 0.000 -0.015 -0.025 -0.026 0.000 0.000 -1.107 0.000 0.000 1.110 0.000 0.000 -0.050 0.027 0.000 0.000 0.000 -0.047 0.189 0.000 -0.687 -0.287 0.000 0.744 0.219 0.000 0.000 0.034 -0.005 -0.005 0.023 -0.083 0.000 -0.287 -1.132 0.000 0.219 1.111 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.058 0.000 0.000 -0.050 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.034 0.000 0.000 0.027 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.043 -0.015 0.000 0.034 0.012 0.000 0.000 0.005 -0.001 -0.000 -0.004 0.007 0.000 0.007 -0.025 0.000 -0.005 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.005 -0.026 0.000 -0.005 0.025 0.000 0.000 -0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130416 Edisp (eV): -9.53508 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127597.69778126871.44778************ 0.00000 0.00000 701.65821 Hartree136598.01102136563.01577************ 0.00000 -0.00000 438.76178 E(xc) -2505.52716 -2509.36805 -2506.59608 -0.00000 0.00000 2.12522 Local ************************255026.05954 0.00000 -0.00000 -1092.79455 n-local -683.08968 -691.81563 -680.63843 -0.00000 -0.00000 -2.86125 augment 154.24506 169.90501 156.22541 0.00000 -0.00000 -2.50573 Kinetic 10153.07403 10372.67961 10182.63596 -0.00000 0.00000 -44.57697 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.71161 -11.23656 -8.36862 -0.00000 0.00000 0.43253 ------------------------------------------------------------------------------------- Total -5.56976 -5.78182 -3.61113 0.00000 0.00000 0.23923 in kB -2.31540 -2.40356 -1.50118 0.00000 0.00000 0.09945 external pressure = -2.07 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.614E+02 0.416E-11 0.133E+04 0.607E+02 0.125E-13 -.133E+04 0.639E+00 0.000E+00 -.134E+01 -.104E-02 -.337E-12 0.246E-02 -.475E+02 0.899E-12 0.868E+03 0.471E+02 0.213E-13 -.865E+03 0.414E+00 0.000E+00 -.317E+01 0.222E-02 0.478E-12 0.658E-03 0.889E+02 -.631E+02 0.676E+03 -.891E+02 0.627E+02 -.673E+03 0.114E+00 0.335E+00 -.248E+01 0.805E-03 0.503E-03 0.289E-02 0.889E+02 0.631E+02 0.676E+03 -.891E+02 -.627E+02 -.673E+03 0.114E+00 -.335E+00 -.248E+01 0.805E-03 -.503E-03 0.289E-02 -.876E+02 0.991E-12 0.775E+03 0.872E+02 -.151E-13 -.775E+03 0.387E+00 0.000E+00 -.632E+00 -.104E-02 0.214E-12 -.177E-02 -.596E+02 0.265E-11 0.135E+04 0.583E+02 -.195E-13 -.134E+04 0.128E+01 0.000E+00 -.252E+01 -.268E-03 0.775E-12 0.173E-02 -.564E+01 -.481E+02 0.135E+04 0.676E+01 0.486E+02 -.135E+04 -.103E+01 -.406E+00 -.304E+01 0.709E-03 -.187E-02 0.217E-02 -.564E+01 0.481E+02 0.135E+04 0.676E+01 -.486E+02 -.135E+04 -.103E+01 0.406E+00 -.304E+01 0.709E-03 0.187E-02 0.217E-02 -.584E+01 0.219E+02 0.231E+03 0.549E+01 -.212E+02 -.230E+03 0.360E+00 -.685E+00 -.112E+01 -.335E-03 0.624E-03 0.756E-03 -.584E+01 -.219E+02 0.231E+03 0.549E+01 0.212E+02 -.230E+03 0.360E+00 0.685E+00 -.112E+01 -.335E-03 -.624E-03 0.756E-03 -.133E+02 0.672E+01 -.129E+03 0.133E+02 -.612E+01 0.131E+03 0.486E-01 -.590E+00 -.196E+01 0.249E-03 0.469E-04 0.166E-03 -.133E+02 -.672E+01 -.129E+03 0.133E+02 0.612E+01 0.131E+03 0.486E-01 0.590E+00 -.196E+01 0.249E-03 -.469E-04 0.166E-03 0.105E+02 -.300E-12 -.154E+03 -.109E+02 -.297E-14 0.155E+03 0.328E+00 0.000E+00 -.142E+01 -.807E-03 -.509E-12 -.343E-03 0.471E+01 -.324E-12 -.138E+03 -.448E+01 0.109E-14 0.139E+03 -.233E+00 0.000E+00 -.131E+01 0.494E-03 -.149E-12 0.499E-03 -.754E+00 0.181E+02 -.153E+03 0.446E+00 -.181E+02 0.155E+03 0.307E+00 -.690E-01 -.186E+01 -.436E-03 -.180E-03 0.151E-03 -.754E+00 -.181E+02 -.153E+03 0.446E+00 0.181E+02 0.155E+03 0.307E+00 0.690E-01 -.186E+01 -.436E-03 0.180E-03 0.151E-03 0.624E+01 0.265E+02 0.806E+02 -.649E+01 -.286E+02 -.764E+02 0.263E+00 0.205E+01 -.421E+01 -.382E-02 -.357E-02 -.127E-02 0.624E+01 -.265E+02 0.806E+02 -.649E+01 0.286E+02 -.764E+02 0.263E+00 -.205E+01 -.421E+01 -.382E-02 0.357E-02 -.127E-02 -.210E+01 0.127E+02 0.104E+03 0.341E+01 -.133E+02 -.104E+03 -.133E+01 0.569E+00 -.540E+00 0.255E-02 0.387E-02 -.958E-03 -.210E+01 -.127E+02 0.104E+03 0.341E+01 0.133E+02 -.104E+03 -.133E+01 -.569E+00 -.540E+00 0.255E-02 -.387E-02 -.958E-03 0.221E+02 0.432E+02 -.860E+03 -.203E+02 -.437E+02 0.867E+03 -.182E+01 0.486E+00 -.686E+01 -.321E-03 -.374E-02 0.718E-02 0.221E+02 -.432E+02 -.860E+03 -.203E+02 0.437E+02 0.867E+03 -.182E+01 -.486E+00 -.686E+01 -.321E-03 0.374E-02 0.718E-02 -.709E+01 0.150E+02 -.848E+03 0.786E+01 -.137E+02 0.855E+03 -.809E+00 -.128E+01 -.770E+01 0.638E-02 0.312E-02 0.862E-03 -.709E+01 -.150E+02 -.848E+03 0.786E+01 0.137E+02 0.855E+03 -.809E+00 0.128E+01 -.770E+01 0.638E-02 -.312E-02 0.862E-03 0.128E+02 -.177E-11 0.864E+03 -.127E+02 -.186E-13 -.864E+03 -.167E+00 0.000E+00 0.125E+00 0.484E-04 -.377E-13 0.731E-03 -.675E+02 0.191E-11 0.291E+03 0.677E+02 -.111E-13 -.290E+03 -.193E+00 0.000E+00 -.764E+00 -.469E-03 0.436E-13 0.937E-03 -.488E+02 -.542E+02 0.622E+03 0.492E+02 0.545E+02 -.622E+03 -.334E+00 -.250E+00 -.694E+00 0.605E-03 0.511E-03 0.480E-03 -.488E+02 0.542E+02 0.622E+03 0.492E+02 -.545E+02 -.622E+03 -.334E+00 0.250E+00 -.694E+00 0.605E-03 -.511E-03 0.480E-03 0.144E+02 0.684E-13 0.100E+04 -.139E+02 -.115E-13 -.100E+04 -.590E+00 0.000E+00 0.551E+00 0.379E-03 0.167E-12 0.123E-02 0.269E+02 -.404E-11 0.110E+04 -.274E+02 0.444E-14 -.110E+04 0.561E+00 0.000E+00 0.630E+00 -.219E-04 0.204E-12 0.151E-02 0.478E+02 -.353E+02 0.110E+04 -.484E+02 0.357E+02 -.110E+04 0.532E+00 -.400E+00 0.101E+01 0.697E-04 -.120E-02 0.118E-03 0.478E+02 0.353E+02 0.110E+04 -.484E+02 -.357E+02 -.110E+04 0.532E+00 0.400E+00 0.101E+01 0.697E-04 0.120E-02 0.118E-03 -.137E+03 -.148E+03 -.145E+03 0.162E+03 0.178E+03 0.163E+03 -.251E+02 -.296E+02 -.179E+02 0.668E-03 -.743E-03 -.501E-03 -.137E+03 0.148E+03 -.145E+03 0.162E+03 -.178E+03 0.163E+03 -.251E+02 0.296E+02 -.179E+02 0.668E-03 0.743E-03 -.501E-03 -.128E+03 0.248E+03 -.257E+02 0.155E+03 -.284E+03 0.316E+02 -.269E+02 0.360E+02 -.584E+01 -.271E-02 0.886E-03 -.144E-03 -.128E+03 -.248E+03 -.257E+02 0.155E+03 0.284E+03 0.316E+02 -.269E+02 -.360E+02 -.584E+01 -.271E-02 -.886E-03 -.144E-03 0.238E+03 0.608E+02 -.131E+03 -.280E+03 -.673E+02 0.147E+03 0.426E+02 0.646E+01 -.163E+02 -.206E-02 -.102E-02 -.163E-02 0.238E+03 -.608E+02 -.131E+03 -.280E+03 0.673E+02 0.147E+03 0.426E+02 -.646E+01 -.163E+02 -.206E-02 0.102E-02 -.163E-02 -.926E+02 -.198E+03 -.863E+02 0.107E+03 0.236E+03 0.981E+02 -.145E+02 -.379E+02 -.119E+02 -.303E-02 -.348E-02 -.184E-02 -.926E+02 0.198E+03 -.863E+02 0.107E+03 -.236E+03 0.981E+02 -.145E+02 0.379E+02 -.119E+02 -.303E-02 0.348E-02 -.184E-02 -.671E+02 0.216E+03 -.710E+02 0.757E+02 -.255E+03 0.829E+02 -.863E+01 0.397E+02 -.120E+02 0.209E-02 0.793E-02 -.580E-03 -.671E+02 -.216E+03 -.710E+02 0.757E+02 0.255E+03 0.829E+02 -.863E+01 -.397E+02 -.120E+02 0.209E-02 -.793E-02 -.580E-03 0.204E+03 -.297E+02 0.867E+01 -.242E+03 0.405E+02 -.169E+01 0.377E+02 -.108E+02 -.701E+01 0.515E-02 -.234E-03 0.249E-04 0.204E+03 0.297E+02 0.867E+01 -.242E+03 -.405E+02 -.169E+01 0.377E+02 0.108E+02 -.701E+01 0.515E-02 0.234E-03 0.249E-04 0.155E+02 -.203E+02 0.612E+03 -.208E+02 0.309E+02 -.645E+03 0.525E+01 -.106E+02 0.328E+02 -.645E-03 0.105E-02 0.603E-03 0.155E+02 0.203E+02 0.612E+03 -.208E+02 -.309E+02 -.645E+03 0.525E+01 0.106E+02 0.328E+02 -.645E-03 -.105E-02 0.603E-03 -.660E+02 0.195E+02 0.651E+03 0.737E+02 -.187E+02 -.692E+03 -.774E+01 -.799E+00 0.412E+02 0.136E-02 0.201E-02 0.460E-02 -.660E+02 -.195E+02 0.651E+03 0.737E+02 0.187E+02 -.692E+03 -.774E+01 0.799E+00 0.412E+02 0.136E-02 -.201E-02 0.460E-02 0.130E+03 0.651E-12 -.162E+03 -.941E+02 -.335E-13 0.179E+03 -.361E+02 0.000E+00 -.165E+02 -.709E-03 0.161E-12 0.643E-03 -.370E+02 0.469E+02 0.625E+03 0.588E+02 -.288E+02 -.630E+03 -.218E+02 -.181E+02 0.508E+01 -.256E-02 0.321E-02 0.487E-02 -.370E+02 -.469E+02 0.625E+03 0.588E+02 0.288E+02 -.630E+03 -.218E+02 0.181E+02 0.508E+01 -.256E-02 -.321E-02 0.487E-02 -.187E+03 -.113E+03 -.220E+03 0.209E+03 0.110E+03 0.257E+03 -.221E+02 0.270E+01 -.368E+02 0.819E-03 -.364E-02 -.318E-04 -.187E+03 0.113E+03 -.220E+03 0.209E+03 -.110E+03 0.257E+03 -.221E+02 -.270E+01 -.368E+02 0.819E-03 0.364E-02 -.318E-04 -.228E+02 0.157E+03 -.297E+03 -.505E+01 -.147E+03 0.323E+03 0.278E+02 -.917E+01 -.255E+02 -.185E-02 0.620E-02 -.244E-02 -.228E+02 -.157E+03 -.297E+03 -.505E+01 0.147E+03 0.323E+03 0.278E+02 0.917E+01 -.255E+02 -.185E-02 -.620E-02 -.244E-02 0.472E+02 0.680E+02 0.542E+03 -.568E+02 -.430E+02 -.558E+03 0.966E+01 -.250E+02 0.162E+02 -.964E-03 0.170E-02 0.152E-02 0.472E+02 -.680E+02 0.542E+03 -.568E+02 0.430E+02 -.558E+03 0.966E+01 0.250E+02 0.162E+02 -.964E-03 -.170E-02 0.152E-02 0.735E+02 -.250E+03 -.655E+03 -.842E+02 0.285E+03 0.644E+03 0.108E+02 -.348E+02 0.111E+02 0.174E-02 0.108E-03 0.324E-02 0.735E+02 0.250E+03 -.655E+03 -.842E+02 -.285E+03 0.644E+03 0.108E+02 0.348E+02 0.111E+02 0.174E-02 -.108E-03 0.324E-02 0.133E+03 0.288E+03 -.746E+03 -.149E+03 -.322E+03 0.740E+03 0.160E+02 0.334E+02 0.646E+01 -.131E-02 -.150E-02 -.937E-04 0.133E+03 -.288E+03 -.746E+03 -.149E+03 0.322E+03 0.740E+03 0.160E+02 -.334E+02 0.646E+01 -.131E-02 0.150E-02 -.937E-04 -.260E+03 0.199E+02 -.650E+03 0.297E+03 -.145E+02 0.636E+03 -.361E+02 -.548E+01 0.139E+02 -.342E-03 -.646E-03 0.162E-02 -.260E+03 -.199E+02 -.650E+03 0.297E+03 0.145E+02 0.636E+03 -.361E+02 0.548E+01 0.139E+02 -.342E-03 0.646E-03 0.162E-02 0.183E+03 -.198E+03 -.726E+03 -.204E+03 0.226E+03 0.718E+03 0.209E+02 -.280E+02 0.810E+01 -.203E-02 -.315E-02 0.169E-02 0.183E+03 0.198E+03 -.726E+03 -.204E+03 -.226E+03 0.718E+03 0.209E+02 0.280E+02 0.810E+01 -.203E-02 0.315E-02 0.169E-02 0.135E+03 0.221E+03 -.660E+03 -.152E+03 -.247E+03 0.649E+03 0.171E+02 0.263E+02 0.112E+02 0.120E-02 0.389E-02 0.474E-02 0.135E+03 -.221E+03 -.660E+03 -.152E+03 0.247E+03 0.649E+03 0.171E+02 -.263E+02 0.112E+02 0.120E-02 -.389E-02 0.474E-02 -.281E+03 0.516E+02 -.747E+03 0.320E+03 -.587E+02 0.741E+03 -.398E+02 0.717E+01 0.535E+01 0.272E-02 0.136E-02 0.148E-02 -.281E+03 -.516E+02 -.747E+03 0.320E+03 0.587E+02 0.741E+03 -.398E+02 -.717E+01 0.535E+01 0.272E-02 -.136E-02 0.148E-02 -.157E+01 0.484E+02 -.125E+04 0.633E+01 -.475E+02 0.131E+04 -.477E+01 -.870E+00 -.531E+02 0.565E-03 -.128E-02 0.468E-02 -.157E+01 -.484E+02 -.125E+04 0.633E+01 0.475E+02 0.131E+04 -.477E+01 0.870E+00 -.531E+02 0.565E-03 0.128E-02 0.468E-02 0.315E+02 0.233E+02 -.125E+04 -.384E+02 -.247E+02 0.130E+04 0.692E+01 0.147E+01 -.537E+02 0.453E-03 0.735E-04 -.314E-02 0.315E+02 -.233E+02 -.125E+04 -.384E+02 0.247E+02 0.130E+04 0.692E+01 -.147E+01 -.537E+02 0.453E-03 -.735E-04 -.314E-02 -.132E+03 0.155E-11 -.606E+03 0.100E+03 -.227E-13 0.587E+03 0.313E+02 0.000E+00 0.186E+02 0.580E-04 -.115E-11 0.913E-03 0.140E+03 -.340E-12 -.260E+03 -.105E+03 -.622E-14 0.269E+03 -.355E+02 0.000E+00 -.857E+01 -.270E-02 -.235E-11 -.167E-02 -.144E+03 -.637E-12 -.570E+03 0.113E+03 0.400E-13 0.560E+03 0.310E+02 0.000E+00 0.104E+02 0.176E-02 -.103E-11 0.137E-02 -.294E+01 -.672E+02 0.902E+03 -.529E+01 0.996E+02 -.907E+03 0.825E+01 -.324E+02 0.553E+01 -.174E-03 -.184E-02 0.159E-02 -.294E+01 0.672E+02 0.902E+03 -.529E+01 -.996E+02 -.907E+03 0.825E+01 0.324E+02 0.553E+01 -.174E-03 0.184E-02 0.159E-02 0.125E+03 -.127E+03 -.577E+03 -.124E+03 0.126E+03 0.538E+03 -.227E+00 0.101E+01 0.383E+02 -.813E-03 -.150E-03 0.397E-04 0.125E+03 0.127E+03 -.577E+03 -.124E+03 -.126E+03 0.538E+03 -.227E+00 -.101E+01 0.383E+02 -.813E-03 0.150E-03 0.397E-04 0.102E+03 0.169E+03 -.537E+03 -.109E+03 -.170E+03 0.501E+03 0.693E+01 0.111E+01 0.356E+02 -.109E-02 0.109E-02 0.109E-02 0.102E+03 -.169E+03 -.537E+03 -.109E+03 0.170E+03 0.501E+03 0.693E+01 -.111E+01 0.356E+02 -.109E-02 -.109E-02 0.109E-02 0.140E+02 0.328E+01 0.868E+03 0.741E+01 0.635E+01 -.844E+03 -.214E+02 -.961E+01 -.235E+02 0.431E-03 -.123E-02 0.173E-02 0.140E+02 -.328E+01 0.868E+03 0.741E+01 -.635E+01 -.844E+03 -.214E+02 0.961E+01 -.235E+02 0.431E-03 0.123E-02 0.173E-02 0.638E+02 -.977E-12 0.278E+03 -.408E+02 0.891E-15 -.246E+03 -.230E+02 0.000E+00 -.321E+02 0.730E-03 -.167E-13 0.139E-02 -.132E+03 -.425E-13 -.941E+03 0.135E+03 0.205E-13 0.901E+03 -.286E+01 0.000E+00 0.401E+02 0.184E-02 0.259E-12 0.804E-03 0.401E+02 -.318E-12 0.893E+02 -.418E+02 -.399E-14 -.976E+02 0.165E+01 0.000E+00 0.832E+01 -.967E-04 0.384E-13 0.226E-03 0.913E+02 0.190E-12 -.880E+02 -.985E+02 -.352E-14 0.925E+02 0.721E+01 0.000E+00 -.446E+01 -.589E-04 0.690E-13 -.259E-04 0.530E+02 0.106E+02 0.150E+03 -.588E+02 -.109E+02 -.154E+03 0.574E+01 0.210E+00 0.382E+01 -.182E-03 0.388E-03 0.591E-03 0.530E+02 -.106E+02 0.150E+03 -.588E+02 0.109E+02 -.154E+03 0.574E+01 -.210E+00 0.382E+01 -.182E-03 -.388E-03 0.591E-03 -.176E+01 0.542E+02 0.311E+02 0.160E+01 -.595E+02 -.260E+02 0.135E+00 0.532E+01 -.515E+01 -.302E-03 0.349E-03 0.658E-03 -.176E+01 -.542E+02 0.311E+02 0.160E+01 0.595E+02 -.260E+02 0.135E+00 -.532E+01 -.515E+01 -.302E-03 -.349E-03 0.658E-03 -.424E+02 -.714E+01 0.733E+02 0.453E+02 0.553E+01 -.809E+02 -.283E+01 0.165E+01 0.755E+01 0.300E-03 -.276E-03 -.119E-03 -.424E+02 0.714E+01 0.733E+02 0.453E+02 -.553E+01 -.809E+02 -.283E+01 -.165E+01 0.755E+01 0.300E-03 0.276E-03 -.119E-03 0.197E+02 -.448E+02 -.174E+02 -.267E+02 0.482E+02 0.168E+02 0.703E+01 -.342E+01 0.556E+00 0.206E-03 -.523E-03 -.119E-03 0.197E+02 0.448E+02 -.174E+02 -.267E+02 -.482E+02 0.168E+02 0.703E+01 0.342E+01 0.556E+00 0.206E-03 0.523E-03 -.119E-03 -.653E+02 0.270E+02 -.610E+02 0.733E+02 -.259E+02 0.625E+02 -.790E+01 -.107E+01 -.157E+01 -.834E-03 0.527E-03 -.357E-03 -.653E+02 -.270E+02 -.610E+02 0.733E+02 0.259E+02 0.625E+02 -.790E+01 0.107E+01 -.157E+01 -.834E-03 -.527E-03 -.357E-03 -.301E+01 0.544E+02 0.509E+02 0.203E+01 -.586E+02 -.580E+02 0.102E+01 0.415E+01 0.708E+01 -.182E-03 0.985E-03 0.233E-03 -.301E+01 -.544E+02 0.509E+02 0.203E+01 0.586E+02 -.580E+02 0.102E+01 -.415E+01 0.708E+01 -.182E-03 -.985E-03 0.233E-03 0.930E+01 0.886E+02 0.981E+02 -.944E+01 -.965E+02 -.995E+02 0.149E+00 0.786E+01 0.133E+01 -.129E-03 0.267E-03 0.279E-03 0.930E+01 -.886E+02 0.981E+02 -.944E+01 0.965E+02 -.995E+02 0.149E+00 -.786E+01 0.133E+01 -.129E-03 -.267E-03 0.279E-03 -.152E+02 0.313E+01 0.133E+02 0.186E+02 -.199E+01 -.723E+01 -.345E+01 -.116E+01 -.605E+01 -.560E-04 0.257E-03 0.140E-03 -.152E+02 -.313E+01 0.133E+02 0.186E+02 0.199E+01 -.723E+01 -.345E+01 0.116E+01 -.605E+01 -.560E-04 -.257E-03 0.140E-03 -.348E+02 -.710E-12 -.220E+03 0.355E+02 0.535E-15 0.229E+03 -.709E+00 0.000E+00 -.851E+01 -.232E-04 -.173E-12 0.362E-03 -.955E+02 0.209E-12 -.592E+02 0.103E+03 -.822E-15 0.558E+02 -.779E+01 0.000E+00 0.350E+01 -.290E-03 -.134E-12 0.273E-03 0.443E+02 0.315E-12 0.530E+02 -.470E+02 0.361E-14 -.606E+02 0.272E+01 0.000E+00 0.764E+01 -.221E-03 -.219E-12 -.324E-03 -.395E+02 0.480E-12 -.180E+03 0.406E+02 0.290E-14 0.187E+03 -.107E+01 0.000E+00 -.702E+01 0.490E-03 -.876E-13 0.137E-02 0.936E+02 0.743E-13 -.115E+03 -.100E+03 -.314E-14 0.120E+03 0.667E+01 0.000E+00 -.522E+01 -.274E-03 -.215E-12 -.551E-04 -.105E+03 -.112E-12 -.515E+02 0.112E+03 -.874E-15 0.478E+02 -.762E+01 0.000E+00 0.376E+01 0.955E-03 -.110E-12 -.286E-04 -.509E+02 0.219E+02 0.971E+02 0.560E+02 -.243E+02 -.933E+02 -.510E+01 0.237E+01 -.379E+01 -.529E-05 -.264E-03 0.239E-03 -.509E+02 -.219E+02 0.971E+02 0.560E+02 0.243E+02 -.933E+02 -.510E+01 -.237E+01 -.379E+01 -.529E-05 0.264E-03 0.239E-03 0.197E+02 0.486E+02 0.193E+03 -.218E+02 -.547E+02 -.198E+03 0.211E+01 0.609E+01 0.402E+01 -.218E-04 -.189E-03 0.198E-03 0.197E+02 -.486E+02 0.193E+03 -.218E+02 0.547E+02 -.198E+03 0.211E+01 -.609E+01 0.402E+01 -.218E-04 0.189E-03 0.198E-03 0.627E+02 -.185E+02 -.168E+03 -.693E+02 0.167E+02 0.173E+03 0.661E+01 0.182E+01 -.454E+01 0.428E-03 -.171E-04 0.546E-05 0.627E+02 0.185E+02 -.168E+03 -.693E+02 -.167E+02 0.173E+03 0.661E+01 -.182E+01 -.454E+01 0.428E-03 0.171E-04 0.546E-05 -.977E+01 -.459E+02 -.162E+03 0.156E+02 0.493E+02 0.166E+03 -.579E+01 -.337E+01 -.374E+01 -.106E-02 -.410E-03 -.177E-03 -.977E+01 0.459E+02 -.162E+03 0.156E+02 -.493E+02 0.166E+03 -.579E+01 0.337E+01 -.374E+01 -.106E-02 0.410E-03 -.177E-03 0.458E+02 0.167E+02 -.187E+03 -.505E+02 -.141E+02 0.193E+03 0.471E+01 -.262E+01 -.613E+01 -.317E-03 0.179E-03 0.481E-03 0.458E+02 -.167E+02 -.187E+03 -.505E+02 0.141E+02 0.193E+03 0.471E+01 0.262E+01 -.613E+01 -.317E-03 -.179E-03 0.481E-03 -.113E+02 0.505E+02 -.134E+03 0.169E+02 -.537E+02 0.137E+03 -.561E+01 0.318E+01 -.231E+01 -.238E-03 0.184E-03 0.453E-03 -.113E+02 -.505E+02 -.134E+03 0.169E+02 0.537E+02 0.137E+03 -.561E+01 -.318E+01 -.231E+01 -.238E-03 -.184E-03 0.453E-03 0.180E+02 0.690E+02 0.167E+03 -.194E+02 -.766E+02 -.169E+03 0.131E+01 0.754E+01 0.163E+01 0.473E-04 -.200E-03 0.272E-03 0.180E+02 -.690E+02 0.167E+03 -.194E+02 0.766E+02 -.169E+03 0.131E+01 -.754E+01 0.163E+01 0.473E-04 0.200E-03 0.272E-03 0.461E+02 -.377E+02 0.198E+03 -.506E+02 0.426E+02 -.203E+03 0.445E+01 -.490E+01 0.434E+01 0.284E-04 -.230E-03 0.245E-03 0.461E+02 0.377E+02 0.198E+03 -.506E+02 -.426E+02 -.203E+03 0.445E+01 0.490E+01 0.434E+01 0.284E-04 0.230E-03 0.245E-03 -.167E+02 0.379E-12 0.147E+03 0.195E+02 0.111E-14 -.153E+03 -.278E+01 0.000E+00 0.679E+01 -.825E-05 0.146E-13 0.559E-03 0.622E+02 0.637E-13 -.208E+03 -.696E+02 -.104E-15 0.212E+03 0.738E+01 0.000E+00 -.420E+01 0.423E-03 0.410E-13 0.227E-03 0.852E+02 -.273E-12 0.525E+02 -.935E+02 -.216E-14 -.530E+02 0.822E+01 0.000E+00 0.556E+00 0.617E-03 0.196E-13 0.550E-04 -.825E+02 -.248E-12 -.207E+03 0.891E+02 0.725E-15 0.212E+03 -.656E+01 0.000E+00 -.542E+01 0.108E-03 0.819E-13 -.867E-04 ----------------------------------------------------------------------------------------------- 0.661E+02 0.303E-10 0.132E+03 -.398E-12 -.327E-12 -.321E-11 -.661E+02 0.000E+00 -.132E+03 0.557E-02 0.816E-11 0.909E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.92923 8.02780 1.57917 0.002781 0.000000 0.004582 4.44954 8.02780 4.10964 0.003504 0.000000 -0.010590 5.59550 13.18607 4.55038 -0.000870 0.003359 -0.004429 5.59550 2.86953 4.55038 -0.000870 -0.003359 -0.004429 0.03835 0.00000 4.19980 0.001516 0.000000 -0.000157 3.42167 0.00000 1.33903 -0.001397 0.000000 0.000057 2.87689 4.95204 2.19503 -0.000657 0.003726 -0.000643 2.87689 11.10356 2.19503 -0.000657 -0.003726 -0.000643 8.88232 12.19366 3.26649 0.004346 -0.021710 -0.020637 8.88232 3.86194 3.26649 0.004346 0.021710 -0.020637 1.39159 12.18138 7.97551 -0.005818 0.005943 -0.003575 1.39159 3.87422 7.97551 -0.005818 -0.005943 -0.003575 8.39922 0.00000 8.22944 0.004257 0.000000 0.014897 3.47021 8.02780 8.00147 0.001115 0.000000 -0.006048 6.14222 11.81195 8.21517 0.008013 -0.005771 0.002704 6.14222 4.24365 8.21517 0.008013 0.005771 0.002704 8.52768 13.36780 6.15227 -0.006713 -0.006363 0.020533 8.52768 2.68780 6.15227 -0.006713 0.006363 0.020533 3.79009 10.75427 5.96500 -0.031573 -0.018947 -0.022836 3.79009 5.30133 5.96500 -0.031573 0.018947 -0.022836 8.52279 13.28016 9.88850 0.001770 0.014290 -0.013689 8.52279 2.77544 9.88850 0.001770 -0.014290 -0.013689 3.54792 10.75801 9.82937 0.002584 -0.006148 -0.026949 3.54792 5.29759 9.82937 0.002584 0.006148 -0.026949 1.37070 8.02780 2.80148 -0.000252 0.000000 -0.001189 7.54294 8.02780 4.89063 0.001827 0.000000 0.003333 2.77779 14.11808 3.69025 -0.001358 -0.000124 0.001148 2.77779 1.93752 3.69025 -0.001358 0.000124 0.001148 6.45690 0.00000 1.98495 0.001734 0.000000 -0.004172 0.41933 0.00000 1.01528 -0.001397 0.000000 0.006098 5.69005 5.70564 1.19237 0.003265 -0.002776 -0.008290 5.69005 10.34996 1.19237 0.003265 0.002776 -0.008290 4.73439 11.69305 6.61057 -0.010755 -0.017467 -0.015199 4.73439 4.36255 6.61057 -0.010755 0.017467 -0.015199 9.48279 12.28596 6.43399 0.035144 -0.035158 0.000221 9.48279 3.76964 6.43399 0.035144 0.035158 0.000221 7.18522 13.07756 6.65741 -0.015135 0.006785 -0.014268 7.18522 2.97804 6.65741 -0.015135 -0.006785 -0.014268 9.04256 14.68756 6.61270 -0.007511 0.002418 -0.026044 9.04256 1.36804 6.61270 -0.007511 -0.002418 -0.026044 4.00179 9.36783 6.43831 0.002259 0.005283 0.001988 4.00179 6.68777 6.43831 0.002259 -0.005283 0.001988 2.37220 11.19584 6.21494 0.014229 0.014434 -0.006436 2.37220 4.85976 6.21494 0.014229 -0.014434 -0.006436 8.42024 13.50180 4.62336 -0.017150 0.016551 0.036011 8.42024 2.55380 4.62336 -0.017150 -0.016551 0.036011 4.03361 10.77262 4.48406 0.008292 0.018062 0.014114 4.03361 5.28298 4.48406 0.008292 -0.018062 0.014114 1.51251 8.02780 7.09588 -0.003121 0.000000 -0.005222 7.78644 10.52323 3.22803 0.010563 -0.009265 -0.007781 7.78644 5.53237 3.22803 0.010563 0.009265 -0.007781 2.09724 14.00747 7.09789 -0.001474 0.009397 0.004215 2.09724 2.04813 7.09789 -0.001474 -0.009397 0.004215 7.27745 10.15899 7.46305 -0.003699 -0.018948 0.015571 7.27745 5.89661 7.46305 -0.003699 0.018948 0.015571 0.80642 11.00152 4.01279 0.000385 -0.002828 -0.003940 0.80642 5.05408 4.01279 0.000385 0.002828 -0.003940 2.94191 11.99176 9.19432 0.024425 -0.002959 -0.000929 2.94191 4.06384 9.19432 0.024425 0.002959 -0.000929 7.74766 12.06716 9.41305 0.003619 -0.002040 0.017639 7.74766 3.98844 9.41305 0.003619 0.002040 0.017639 0.23825 13.25336 9.18548 0.008868 -0.028095 0.009155 0.23825 2.80224 9.18548 0.008868 0.028095 0.009155 7.76878 14.50723 9.37729 -0.010758 0.010407 0.003146 7.76878 1.54837 9.37729 -0.010758 -0.010407 0.003146 2.83404 9.56687 9.15800 0.004079 -0.000800 -0.002265 2.83404 6.48873 9.15800 0.004079 0.000800 -0.002265 4.98136 10.71670 9.42154 0.013799 0.010172 -0.008757 4.98136 5.33890 9.42154 0.013799 -0.010172 -0.008757 8.65028 13.31338 11.32202 -0.001193 -0.007772 0.012084 8.65028 2.74222 11.32202 -0.001193 0.007772 0.012084 3.36288 10.71912 11.25330 -0.001068 0.009587 0.015660 3.36288 5.33648 11.25330 -0.001068 -0.009587 0.015660 5.35899 8.02780 8.75569 -0.004152 0.000000 -0.028780 6.51968 0.00000 7.33232 -0.008404 0.000000 0.000657 0.75479 0.00000 8.80733 -0.001856 0.000000 0.014928 0.59877 2.95668 2.00346 -0.002387 0.002874 0.002251 0.59877 13.09892 2.00346 -0.002387 -0.002874 0.002251 5.27876 13.63998 8.75386 0.006551 0.004005 -0.007987 5.27876 2.41562 8.75386 0.006551 -0.004005 -0.007987 0.40625 10.38505 8.60139 -0.002710 0.002726 0.006223 0.40625 5.67055 8.60139 -0.002710 -0.002726 0.006223 7.30974 3.10229 2.04990 -0.007762 0.007469 0.004765 7.30974 12.95331 2.04990 -0.007762 -0.007469 0.004765 5.36435 0.00000 4.81104 -0.025715 0.000000 0.006958 1.03662 0.00000 11.39268 -0.017188 0.000000 -0.015680 1.30126 8.02780 6.15009 0.000957 0.000000 0.007199 0.67177 8.02780 7.58351 0.003561 0.000000 0.018558 6.94417 10.47507 2.67269 -0.001818 -0.003957 0.002387 6.94417 5.58053 2.67269 -0.001818 0.003957 0.002387 7.75268 9.79699 3.91153 0.001683 -0.000360 0.000272 7.75268 6.25861 3.91153 0.001683 0.000360 0.000272 2.40881 13.81977 6.19058 -0.004517 0.003722 0.001535 2.40881 2.23583 6.19058 -0.004517 -0.003722 0.001535 1.21029 14.43391 6.99150 -0.002501 0.006004 0.000592 1.21029 1.62169 6.99150 -0.002501 -0.006004 0.000592 8.24060 10.27586 7.62608 0.007313 0.001082 0.018568 8.24060 5.77974 7.62608 0.007313 -0.001082 0.018568 7.18057 9.67488 6.62192 0.007503 0.008877 0.004750 7.18057 6.38072 6.62192 0.007503 -0.008877 0.004750 0.79356 10.02856 3.85846 0.001099 -0.004457 -0.001308 0.79356 6.02704 3.85846 0.001099 0.004457 -0.001308 1.31060 11.14584 4.87926 0.004728 -0.000043 0.001706 1.31060 4.90976 4.87926 0.004728 0.000043 0.001706 5.46123 8.02780 9.72143 -0.000259 0.000000 0.000095 6.24934 8.02780 8.37395 -0.009157 0.000000 -0.011354 6.17527 0.00000 6.41448 -0.000501 0.000000 -0.001390 0.92314 0.00000 9.80020 -0.006112 0.000000 0.012303 5.74305 0.00000 7.91610 0.001099 0.000000 -0.001095 1.62509 0.00000 8.38287 0.000410 0.000000 -0.000504 1.35890 2.59561 2.56863 0.000074 -0.001748 0.003677 1.35890 13.45999 2.56863 0.000074 0.001748 0.003677 0.32549 2.14841 1.48722 -0.000474 -0.001901 0.001009 0.32549 13.90719 1.48722 -0.000474 0.001901 0.001009 4.50844 13.43341 9.32373 -0.005722 -0.005234 -0.010419 4.50844 2.62219 9.32373 -0.005722 0.005234 -0.010419 6.01318 14.07224 9.26720 0.003592 -0.001788 -0.006542 6.01318 1.98336 9.26720 0.003592 0.001788 -0.006542 9.45888 10.69268 9.35592 0.008191 0.000323 0.000000 9.45888 5.36292 9.35592 0.008191 -0.000323 0.000000 1.23497 9.92300 8.96444 0.005380 -0.002229 0.003219 1.23497 6.13260 8.96444 0.005380 0.002229 0.003219 7.12838 2.15460 1.82766 -0.003518 0.000894 0.001631 7.12838 13.90100 1.82766 -0.003518 -0.000894 0.001631 6.74528 3.69583 1.49887 -0.002333 -0.001442 0.002065 6.74528 12.35977 1.49887 -0.002333 0.001442 0.002065 5.71728 0.00000 3.87637 -0.002962 0.000000 -0.003741 0.20674 0.00000 11.89785 -0.027104 0.000000 -0.004242 4.39045 0.00000 4.72317 0.010081 0.000000 0.000122 1.76809 0.00000 12.02694 -0.007823 0.000000 0.012538 ----------------------------------------------------------------------------------- total drift: -0.055557 0.000000 0.005950 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4506081683 eV energy without entropy= -680.4506081683 energy(sigma->0) = -680.45060817 d Force = 0.6836784E-03[ 0.362E-03, 0.101E-02] d Energy = 0.7509401E-03-0.673E-04 d Force = 0.2268115E+01[ 0.227E+01, 0.227E+01] d Ewald = 0.2268115E+01 0.123E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000751 1 .order -0.000684 -0.001005 -0.000362 (g-gl).g = 0.301E-02 g.g = 0.301E-02 gl.gl = 0.321E-02 g(Force) = 0.301E-02 g(Stress)= 0.000E+00 ortho =-0.162E-03 gamma = 0.93735 trial = 0.35139 opt step = 0.46005 (harmonic = 0.54935) maximal distance =0.00156234 next E = -680.450666 (d E = -0.00081) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3558237E-04 (-0.1825047E-02) number of electron 559.9999984 magnetization augmentation part 34.9585444 magnetization free energy = -0.670915567860E+03 energy without entropy= -0.670915567860E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.3771354E-04 (-0.4693916E-04) number of electron 559.9999984 magnetization augmentation part 34.9583224 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0293 1.0293 free energy = -0.670915605574E+03 energy without entropy= -0.670915605574E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.4612826E-05 (-0.1505278E-05) number of electron 559.9999984 magnetization augmentation part 34.9583224 magnetization free energy = -0.670915600961E+03 energy without entropy= -0.670915600961E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1090 2 -39.8171 3 -39.5928 4 -39.5928 5 -39.9149 6 -40.5867 7 -40.5001 8 -40.5001 9 -44.2084 10 -44.2084 11 -42.3776 12 -42.3776 13 -42.3303 14 -42.3831 15 -42.3224 16 -42.3224 17 -99.0648 18 -99.0648 19 -98.7501 20 -98.7501 21 -97.1110 22 -97.1110 23 -97.1897 24 -97.1897 25 -98.1841 26 -98.3768 27 -98.2029 28 -98.2029 29 -98.1039 30 -97.5071 31 -98.1408 32 -98.1408 33 -78.2993 34 -78.2993 35 -78.5167 36 -78.5167 37 -78.5030 38 -78.5030 39 -78.6800 40 -78.6800 41 -78.2928 42 -78.2928 43 -78.4275 44 -78.4275 45 -78.9708 46 -78.9708 47 -78.2725 48 -78.2725 49 -79.3703 50 -80.2979 51 -80.2979 52 -78.9124 53 -78.9124 54 -79.0306 55 -79.0306 56 -80.0040 57 -80.0040 58 -76.9903 59 -76.9903 60 -76.8998 61 -76.8998 62 -76.8318 63 -76.8318 64 -76.9953 65 -76.9953 66 -77.1685 67 -77.1685 68 -76.9078 69 -76.9078 70 -76.1991 71 -76.1991 72 -76.2658 73 -76.2658 74 -78.5532 75 -78.6195 76 -77.9862 77 -80.2177 78 -80.2177 79 -78.1545 80 -78.1545 81 -78.5154 82 -78.5154 83 -80.3623 84 -80.3623 85 -79.5636 86 -77.9551 87 -43.4339 88 -43.1983 89 -43.3080 90 -43.3080 91 -43.5472 92 -43.5472 93 -42.7805 94 -42.7805 95 -42.4176 96 -42.4176 97 -42.4679 98 -42.4679 99 -42.9068 100 -42.9068 101 -43.6497 102 -43.6497 103 -42.6758 104 -42.6758 105 -42.3711 106 -42.5294 107 -42.3296 108 -40.8850 109 -42.5601 110 -42.2803 111 -43.2342 112 -43.2342 113 -43.4087 114 -43.4087 115 -41.7714 116 -41.7714 117 -41.4185 118 -41.4185 119 -42.1231 120 -42.1231 121 -41.3617 122 -41.3617 123 -43.6708 124 -43.6708 125 -43.8055 126 -43.8055 127 -42.9021 128 -41.7608 129 -43.4386 130 -42.0393 E-fermi : -2.6568 XC(G=0): -3.8753 alpha+bet : -3.0568 Fermi energy: -2.6568413388 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8092 2.00000 2 -33.3017 2.00000 3 -33.2227 2.00000 4 -33.2226 2.00000 5 -32.6314 2.00000 6 -32.5453 2.00000 7 -32.3354 2.00000 8 -32.3350 2.00000 9 -27.4965 2.00000 10 -27.4890 2.00000 11 -27.1093 2.00000 12 -27.1020 2.00000 13 -25.5474 2.00000 14 -25.5410 2.00000 15 -25.4617 2.00000 16 -25.4562 2.00000 17 -24.9980 2.00000 18 -24.9962 2.00000 19 -24.7921 2.00000 20 -24.7893 2.00000 21 -24.7600 2.00000 22 -24.7580 2.00000 23 -24.5239 2.00000 24 -24.5221 2.00000 25 -24.2354 2.00000 26 -24.0875 2.00000 27 -23.7357 2.00000 28 -23.7076 2.00000 29 -23.7023 2.00000 30 -23.6875 2.00000 31 -23.3859 2.00000 32 -23.3401 2.00000 33 -23.3258 2.00000 34 -23.2952 2.00000 35 -23.2875 2.00000 36 -23.2756 2.00000 37 -23.1895 2.00000 38 -23.1753 2.00000 39 -23.0774 2.00000 40 -23.0712 2.00000 41 -23.0324 2.00000 42 -22.9793 2.00000 43 -22.9164 2.00000 44 -22.8996 2.00000 45 -22.8544 2.00000 46 -22.7750 2.00000 47 -22.7715 2.00000 48 -22.7578 2.00000 49 -22.7529 2.00000 50 -22.4244 2.00000 51 -21.4674 2.00000 52 -21.4576 2.00000 53 -21.3997 2.00000 54 -21.3951 2.00000 55 -21.3519 2.00000 56 -21.3412 2.00000 57 -21.3167 2.00000 58 -21.2939 2.00000 59 -21.2776 2.00000 60 -21.2647 2.00000 61 -21.2526 2.00000 62 -21.2358 2.00000 63 -18.0121 2.00000 64 -17.9043 2.00000 65 -17.8362 2.00000 66 -17.7950 2.00000 67 -17.7809 2.00000 68 -17.6827 2.00000 69 -17.6691 2.00000 70 -17.3192 2.00000 71 -17.2501 2.00000 72 -17.1756 2.00000 73 -17.1581 2.00000 74 -16.8308 2.00000 75 -16.7858 2.00000 76 -16.7656 2.00000 77 -16.7401 2.00000 78 -16.7253 2.00000 79 -16.7166 2.00000 80 -16.6506 2.00000 81 -16.6490 2.00000 82 -16.5389 2.00000 83 -16.1583 2.00000 84 -16.1488 2.00000 85 -16.0828 2.00000 86 -16.0608 2.00000 87 -16.0458 2.00000 88 -16.0261 2.00000 89 -15.8971 2.00000 90 -15.8804 2.00000 91 -15.8583 2.00000 92 -15.8515 2.00000 93 -15.8381 2.00000 94 -15.8326 2.00000 95 -13.4631 2.00000 96 -13.3064 2.00000 97 -13.1986 2.00000 98 -13.1163 2.00000 99 -13.0002 2.00000 100 -12.8317 2.00000 101 -12.6531 2.00000 102 -12.5537 2.00000 103 -12.4164 2.00000 104 -12.3664 2.00000 105 -12.2436 2.00000 106 -12.2359 2.00000 107 -12.1573 2.00000 108 -12.0267 2.00000 109 -11.8490 2.00000 110 -11.8367 2.00000 111 -11.7247 2.00000 112 -11.6520 2.00000 113 -11.6508 2.00000 114 -11.5963 2.00000 115 -11.5387 2.00000 116 -11.3531 2.00000 117 -11.3131 2.00000 118 -11.1871 2.00000 119 -11.0870 2.00000 120 -11.0174 2.00000 121 -10.9568 2.00000 122 -10.9466 2.00000 123 -10.8815 2.00000 124 -10.8359 2.00000 125 -10.7445 2.00000 126 -10.7421 2.00000 127 -10.7003 2.00000 128 -10.6542 2.00000 129 -10.5946 2.00000 130 -10.5899 2.00000 131 -10.4926 2.00000 132 -10.4193 2.00000 133 -10.3939 2.00000 134 -10.2174 2.00000 135 -10.1820 2.00000 136 -10.1005 2.00000 137 -10.0854 2.00000 138 -10.0558 2.00000 139 -9.9642 2.00000 140 -9.9532 2.00000 141 -9.6982 2.00000 142 -9.6583 2.00000 143 -9.5190 2.00000 144 -9.4266 2.00000 145 -9.3667 2.00000 146 -9.3660 2.00000 147 -9.3540 2.00000 148 -9.2656 2.00000 149 -9.2240 2.00000 150 -8.9675 2.00000 151 -8.9558 2.00000 152 -8.8990 2.00000 153 -8.8859 2.00000 154 -8.6851 2.00000 155 -8.4081 2.00000 156 -8.3715 2.00000 157 -8.3631 2.00000 158 -8.3130 2.00000 159 -8.2131 2.00000 160 -8.1526 2.00000 161 -8.0390 2.00000 162 -8.0022 2.00000 163 -7.9553 2.00000 164 -7.8901 2.00000 165 -7.8859 2.00000 166 -7.8294 2.00000 167 -7.8051 2.00000 168 -7.7701 2.00000 169 -7.7287 2.00000 170 -7.6508 2.00000 171 -7.6442 2.00000 172 -7.5747 2.00000 173 -7.4994 2.00000 174 -7.4551 2.00000 175 -7.4485 2.00000 176 -7.3356 2.00000 177 -7.3252 2.00000 178 -7.2843 2.00000 179 -7.2826 2.00000 180 -7.2459 2.00000 181 -7.2149 2.00000 182 -7.2064 2.00000 183 -7.1720 2.00000 184 -7.1038 2.00000 185 -7.0815 2.00000 186 -7.0650 2.00000 187 -6.9912 2.00000 188 -6.9754 2.00000 189 -6.9310 2.00000 190 -6.9137 2.00000 191 -6.9060 2.00000 192 -6.8392 2.00000 193 -6.7639 2.00000 194 -6.7193 2.00000 195 -6.6946 2.00000 196 -6.6593 2.00000 197 -6.6237 2.00000 198 -6.5509 2.00000 199 -6.4436 2.00000 200 -6.4227 2.00000 201 -6.4127 2.00000 202 -6.3479 2.00000 203 -6.2315 2.00000 204 -6.2315 2.00000 205 -6.2127 2.00000 206 -6.1298 2.00000 207 -6.1280 2.00000 208 -6.0947 2.00000 209 -6.0821 2.00000 210 -6.0723 2.00000 211 -6.0474 2.00000 212 -6.0345 2.00000 213 -6.0237 2.00000 214 -6.0065 2.00000 215 -6.0057 2.00000 216 -5.9869 2.00000 217 -5.9621 2.00000 218 -5.9395 2.00000 219 -5.9265 2.00000 220 -5.8931 2.00000 221 -5.8881 2.00000 222 -5.8754 2.00000 223 -5.8245 2.00000 224 -5.8229 2.00000 225 -5.7928 2.00000 226 -5.7780 2.00000 227 -5.7735 2.00000 228 -5.7193 2.00000 229 -5.7085 2.00000 230 -5.6815 2.00000 231 -5.6549 2.00000 232 -5.6425 2.00000 233 -5.6272 2.00000 234 -5.5269 2.00000 235 -5.5019 2.00000 236 -5.4673 2.00000 237 -5.3868 2.00000 238 -5.3080 2.00000 239 -5.2835 2.00000 240 -5.2556 2.00000 241 -5.2003 2.00000 242 -5.1684 2.00000 243 -5.1411 2.00000 244 -5.1391 2.00000 245 -5.1260 2.00000 246 -5.0933 2.00000 247 -5.0876 2.00000 248 -5.0760 2.00000 249 -5.0537 2.00000 250 -5.0379 2.00000 251 -5.0176 2.00000 252 -5.0064 2.00000 253 -4.9892 2.00000 254 -4.9830 2.00000 255 -4.9534 2.00000 256 -4.9096 2.00000 257 -4.8806 2.00000 258 -4.8319 2.00000 259 -4.8091 2.00000 260 -4.8037 2.00000 261 -4.7865 2.00000 262 -4.7452 2.00000 263 -4.7345 2.00000 264 -4.7121 2.00000 265 -4.6867 2.00000 266 -4.5807 2.00000 267 -4.4733 2.00000 268 -4.3675 2.00000 269 -3.8794 2.00000 270 -3.7060 2.00000 271 -3.6127 2.00000 272 -3.4699 2.00000 273 -3.1233 2.00000 274 -3.0723 2.00000 275 -3.0690 2.00000 276 -3.0406 2.00000 277 -3.0325 2.00000 278 -2.9524 2.00000 279 -2.9215 2.00000 280 -2.9058 2.00000 281 -0.5675 0.00000 282 0.2169 0.00000 283 0.2541 0.00000 284 0.7033 0.00000 285 1.1256 0.00000 286 1.1686 0.00000 287 1.1976 0.00000 288 1.3560 0.00000 289 1.4604 0.00000 290 1.5565 0.00000 291 1.7191 0.00000 292 1.7547 0.00000 293 1.8091 0.00000 294 1.8543 0.00000 295 1.9747 0.00000 296 2.0315 0.00000 297 2.0820 0.00000 298 2.1793 0.00000 299 2.2377 0.00000 300 2.2459 0.00000 301 2.3356 0.00000 302 2.3815 0.00000 303 2.4387 0.00000 304 2.4673 0.00000 305 2.5707 0.00000 306 2.6367 0.00000 307 2.7024 0.00000 308 2.7781 0.00000 309 2.7924 0.00000 310 2.8102 0.00000 311 2.8493 0.00000 312 2.8596 0.00000 313 2.9018 0.00000 314 2.9630 0.00000 315 3.0468 0.00000 316 3.0513 0.00000 317 3.1360 0.00000 318 3.1605 0.00000 319 3.1680 0.00000 320 3.1934 0.00000 321 3.2831 0.00000 322 3.2835 0.00000 323 3.3379 0.00000 324 3.3743 0.00000 325 3.4238 0.00000 326 3.4269 0.00000 327 3.4952 0.00000 328 3.4973 0.00000 329 3.5577 0.00000 330 3.5601 0.00000 331 3.6130 0.00000 332 3.6628 0.00000 333 3.6637 0.00000 334 3.7130 0.00000 335 3.7261 0.00000 336 3.7461 0.00000 337 3.7835 0.00000 338 3.8147 0.00000 339 3.8700 0.00000 340 3.8910 0.00000 341 3.9218 0.00000 342 3.9297 0.00000 343 3.9917 0.00000 344 4.0120 0.00000 345 4.0247 0.00000 346 4.0521 0.00000 347 4.0535 0.00000 348 4.0925 0.00000 349 4.1131 0.00000 350 4.1229 0.00000 351 4.1815 0.00000 352 4.2066 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8092 2.00000 2 -33.3017 2.00000 3 -33.2227 2.00000 4 -33.2226 2.00000 5 -32.6314 2.00000 6 -32.5453 2.00000 7 -32.3354 2.00000 8 -32.3350 2.00000 9 -27.4964 2.00000 10 -27.4889 2.00000 11 -27.1095 2.00000 12 -27.1021 2.00000 13 -25.5464 2.00000 14 -25.5400 2.00000 15 -25.4627 2.00000 16 -25.4571 2.00000 17 -24.9981 2.00000 18 -24.9962 2.00000 19 -24.7921 2.00000 20 -24.7893 2.00000 21 -24.7601 2.00000 22 -24.7582 2.00000 23 -24.5235 2.00000 24 -24.5217 2.00000 25 -24.2354 2.00000 26 -24.0876 2.00000 27 -23.7346 2.00000 28 -23.7065 2.00000 29 -23.7049 2.00000 30 -23.6898 2.00000 31 -23.3852 2.00000 32 -23.3387 2.00000 33 -23.3232 2.00000 34 -23.2958 2.00000 35 -23.2855 2.00000 36 -23.2767 2.00000 37 -23.1897 2.00000 38 -23.1756 2.00000 39 -23.0750 2.00000 40 -23.0697 2.00000 41 -23.0324 2.00000 42 -22.9807 2.00000 43 -22.9191 2.00000 44 -22.9014 2.00000 45 -22.8544 2.00000 46 -22.7745 2.00000 47 -22.7709 2.00000 48 -22.7586 2.00000 49 -22.7538 2.00000 50 -22.4244 2.00000 51 -21.4638 2.00000 52 -21.4542 2.00000 53 -21.3880 2.00000 54 -21.3867 2.00000 55 -21.3570 2.00000 56 -21.3444 2.00000 57 -21.3250 2.00000 58 -21.3002 2.00000 59 -21.2790 2.00000 60 -21.2662 2.00000 61 -21.2531 2.00000 62 -21.2367 2.00000 63 -18.0154 2.00000 64 -17.9043 2.00000 65 -17.8364 2.00000 66 -17.7886 2.00000 67 -17.7813 2.00000 68 -17.6917 2.00000 69 -17.6765 2.00000 70 -17.3187 2.00000 71 -17.2498 2.00000 72 -17.1568 2.00000 73 -17.1444 2.00000 74 -16.8308 2.00000 75 -16.7855 2.00000 76 -16.7656 2.00000 77 -16.7394 2.00000 78 -16.7255 2.00000 79 -16.7182 2.00000 80 -16.6494 2.00000 81 -16.6484 2.00000 82 -16.5595 2.00000 83 -16.1573 2.00000 84 -16.1496 2.00000 85 -16.0830 2.00000 86 -16.0623 2.00000 87 -16.0465 2.00000 88 -16.0260 2.00000 89 -15.8963 2.00000 90 -15.8808 2.00000 91 -15.8583 2.00000 92 -15.8497 2.00000 93 -15.8387 2.00000 94 -15.8327 2.00000 95 -13.4137 2.00000 96 -13.2566 2.00000 97 -13.1869 2.00000 98 -13.1221 2.00000 99 -13.0589 2.00000 100 -12.9160 2.00000 101 -12.6494 2.00000 102 -12.5534 2.00000 103 -12.4133 2.00000 104 -12.3644 2.00000 105 -12.2437 2.00000 106 -12.2349 2.00000 107 -12.1584 2.00000 108 -12.0245 2.00000 109 -11.8688 2.00000 110 -11.8650 2.00000 111 -11.7418 2.00000 112 -11.6457 2.00000 113 -11.6191 2.00000 114 -11.5273 2.00000 115 -11.5229 2.00000 116 -11.3491 2.00000 117 -11.3223 2.00000 118 -11.2095 2.00000 119 -11.0950 2.00000 120 -11.0543 2.00000 121 -10.9236 2.00000 122 -10.8937 2.00000 123 -10.8845 2.00000 124 -10.8359 2.00000 125 -10.7994 2.00000 126 -10.7949 2.00000 127 -10.7381 2.00000 128 -10.6550 2.00000 129 -10.5851 2.00000 130 -10.5644 2.00000 131 -10.4328 2.00000 132 -10.4289 2.00000 133 -10.3735 2.00000 134 -10.1882 2.00000 135 -10.1721 2.00000 136 -10.0946 2.00000 137 -10.0931 2.00000 138 -10.0594 2.00000 139 -9.9782 2.00000 140 -9.9487 2.00000 141 -9.7173 2.00000 142 -9.6799 2.00000 143 -9.5314 2.00000 144 -9.4303 2.00000 145 -9.4007 2.00000 146 -9.3596 2.00000 147 -9.2997 2.00000 148 -9.2661 2.00000 149 -9.1114 2.00000 150 -9.0407 2.00000 151 -8.9625 2.00000 152 -8.9325 2.00000 153 -8.8841 2.00000 154 -8.6602 2.00000 155 -8.4586 2.00000 156 -8.4089 2.00000 157 -8.3700 2.00000 158 -8.2899 2.00000 159 -8.2054 2.00000 160 -8.1467 2.00000 161 -7.9876 2.00000 162 -7.9826 2.00000 163 -7.9488 2.00000 164 -7.9398 2.00000 165 -7.9071 2.00000 166 -7.8325 2.00000 167 -7.7710 2.00000 168 -7.7635 2.00000 169 -7.7240 2.00000 170 -7.6380 2.00000 171 -7.6276 2.00000 172 -7.5625 2.00000 173 -7.4999 2.00000 174 -7.4782 2.00000 175 -7.4716 2.00000 176 -7.4113 2.00000 177 -7.3941 2.00000 178 -7.2801 2.00000 179 -7.2244 2.00000 180 -7.2073 2.00000 181 -7.1785 2.00000 182 -7.1639 2.00000 183 -7.1153 2.00000 184 -7.0824 2.00000 185 -7.0662 2.00000 186 -7.0391 2.00000 187 -7.0205 2.00000 188 -6.9487 2.00000 189 -6.9459 2.00000 190 -6.8998 2.00000 191 -6.8988 2.00000 192 -6.8195 2.00000 193 -6.8168 2.00000 194 -6.7279 2.00000 195 -6.7266 2.00000 196 -6.7069 2.00000 197 -6.6646 2.00000 198 -6.5498 2.00000 199 -6.4605 2.00000 200 -6.3927 2.00000 201 -6.3419 2.00000 202 -6.3157 2.00000 203 -6.2654 2.00000 204 -6.2320 2.00000 205 -6.1978 2.00000 206 -6.1509 2.00000 207 -6.1187 2.00000 208 -6.0987 2.00000 209 -6.0612 2.00000 210 -6.0414 2.00000 211 -6.0390 2.00000 212 -6.0373 2.00000 213 -6.0245 2.00000 214 -6.0131 2.00000 215 -5.9980 2.00000 216 -5.9860 2.00000 217 -5.9715 2.00000 218 -5.9681 2.00000 219 -5.9408 2.00000 220 -5.9184 2.00000 221 -5.8694 2.00000 222 -5.8561 2.00000 223 -5.8553 2.00000 224 -5.8224 2.00000 225 -5.7954 2.00000 226 -5.7755 2.00000 227 -5.7679 2.00000 228 -5.7613 2.00000 229 -5.7252 2.00000 230 -5.6856 2.00000 231 -5.6727 2.00000 232 -5.6465 2.00000 233 -5.6009 2.00000 234 -5.4840 2.00000 235 -5.4671 2.00000 236 -5.4632 2.00000 237 -5.3755 2.00000 238 -5.3316 2.00000 239 -5.2752 2.00000 240 -5.2657 2.00000 241 -5.1770 2.00000 242 -5.1650 2.00000 243 -5.1643 2.00000 244 -5.1487 2.00000 245 -5.1426 2.00000 246 -5.1128 2.00000 247 -5.1099 2.00000 248 -5.1001 2.00000 249 -5.0749 2.00000 250 -5.0482 2.00000 251 -5.0386 2.00000 252 -5.0042 2.00000 253 -5.0015 2.00000 254 -4.9571 2.00000 255 -4.9048 2.00000 256 -4.8986 2.00000 257 -4.8877 2.00000 258 -4.8741 2.00000 259 -4.8194 2.00000 260 -4.8111 2.00000 261 -4.7976 2.00000 262 -4.7461 2.00000 263 -4.7452 2.00000 264 -4.7127 2.00000 265 -4.6928 2.00000 266 -4.5806 2.00000 267 -4.4731 2.00000 268 -4.3697 2.00000 269 -3.8217 2.00000 270 -3.6636 2.00000 271 -3.6550 2.00000 272 -3.5208 2.00000 273 -3.1269 2.00000 274 -3.0808 2.00000 275 -3.0639 2.00000 276 -3.0485 2.00000 277 -3.0036 2.00000 278 -2.9406 2.00000 279 -2.9373 2.00000 280 -2.9193 2.00000 281 -0.0761 0.00000 282 -0.0421 0.00000 283 0.5445 0.00000 284 0.7116 0.00000 285 0.7431 0.00000 286 0.9030 0.00000 287 0.9392 0.00000 288 1.2243 0.00000 289 1.6077 0.00000 290 1.7095 0.00000 291 1.7161 0.00000 292 1.7772 0.00000 293 1.8642 0.00000 294 1.8797 0.00000 295 1.9653 0.00000 296 2.0772 0.00000 297 2.1107 0.00000 298 2.1403 0.00000 299 2.2203 0.00000 300 2.3448 0.00000 301 2.3787 0.00000 302 2.4213 0.00000 303 2.5168 0.00000 304 2.5369 0.00000 305 2.5921 0.00000 306 2.6388 0.00000 307 2.6800 0.00000 308 2.6832 0.00000 309 2.7629 0.00000 310 2.7881 0.00000 311 2.8279 0.00000 312 2.8913 0.00000 313 2.9118 0.00000 314 2.9889 0.00000 315 3.0270 0.00000 316 3.0961 0.00000 317 3.1621 0.00000 318 3.1682 0.00000 319 3.2157 0.00000 320 3.2196 0.00000 321 3.2426 0.00000 322 3.2676 0.00000 323 3.2707 0.00000 324 3.3538 0.00000 325 3.3786 0.00000 326 3.4118 0.00000 327 3.4457 0.00000 328 3.4686 0.00000 329 3.5396 0.00000 330 3.5697 0.00000 331 3.6076 0.00000 332 3.6474 0.00000 333 3.6745 0.00000 334 3.7276 0.00000 335 3.7482 0.00000 336 3.7519 0.00000 337 3.7707 0.00000 338 3.7957 0.00000 339 3.8026 0.00000 340 3.8110 0.00000 341 3.8719 0.00000 342 3.8948 0.00000 343 3.9067 0.00000 344 3.9173 0.00000 345 3.9603 0.00000 346 4.0467 0.00000 347 4.0523 0.00000 348 4.0822 0.00000 349 4.1054 0.00000 350 4.1215 0.00000 351 4.1557 0.00000 352 4.1684 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.522 -1.097 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.097 -1.334 0.000 0.003 -0.002 0.000 0.003 -0.002 0.000 0.000 -18.265 0.000 -0.000 -17.966 0.000 -0.000 0.001 0.003 0.000 -18.270 0.007 0.000 -17.970 0.007 -0.001 -0.002 -0.000 0.007 -18.262 -0.000 0.007 -17.963 0.000 0.000 -17.966 0.000 -0.000 -17.664 0.000 -0.000 0.001 0.003 0.000 -17.970 0.007 0.000 -17.668 0.006 -0.001 -0.002 -0.000 0.007 -17.963 -0.000 0.006 -17.661 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 0.000 0.000 0.002 0.000 -0.000 0.002 0.000 -0.000 -0.003 -0.001 0.000 0.003 0.001 0.000 0.003 0.001 0.005 0.001 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.023 0.000 -0.047 0.023 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.196 0.000 -0.223 0.098 0.000 0.189 -0.083 0.000 0.000 -0.008 0.007 0.001 0.000 0.000 3.115 0.000 0.000 -1.107 0.000 0.000 0.058 -0.034 0.000 0.000 0.000 0.047 -0.223 0.000 2.637 0.358 0.000 -0.686 -0.287 0.000 0.000 -0.043 0.007 0.005 -0.023 0.098 0.000 0.358 3.163 0.000 -0.287 -1.132 0.000 0.000 -0.015 -0.025 -0.026 0.000 0.000 -1.107 0.000 0.000 1.110 0.000 0.000 -0.050 0.027 0.000 0.000 0.000 -0.047 0.189 0.000 -0.686 -0.287 0.000 0.744 0.219 0.000 0.000 0.034 -0.005 -0.005 0.023 -0.083 0.000 -0.287 -1.132 0.000 0.219 1.111 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.058 0.000 0.000 -0.050 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.034 0.000 0.000 0.027 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.043 -0.015 0.000 0.034 0.012 0.000 0.000 0.005 -0.001 -0.000 -0.004 0.007 0.000 0.007 -0.025 0.000 -0.005 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.005 -0.026 0.000 -0.005 0.025 0.000 0.000 -0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130418 Edisp (eV): -9.53511 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127596.69404126870.47123************ 0.00000 0.00000 701.57545 Hartree136597.51514136562.56781************ -0.00000 -0.00000 438.73400 E(xc) -2505.53440 -2509.37606 -2506.60258 0.00000 -0.00000 2.12492 Local ************************255024.39279 0.00000 0.00000 -1092.69744 n-local -683.11154 -691.81669 -680.60658 0.00000 0.00000 -2.85614 augment 154.24311 169.90720 156.22312 -0.00000 0.00000 -2.50480 Kinetic 10153.14720 10372.77284 10182.60756 -0.00001 0.00000 -44.57809 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.71186 -11.23712 -8.36864 0.00000 -0.00000 0.43215 ------------------------------------------------------------------------------------- Total -5.55051 -5.77015 -3.53009 0.00000 0.00000 0.23004 in kB -2.30740 -2.39870 -1.46749 0.00000 0.00000 0.09563 external pressure = -2.06 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.613E+02 0.748E-11 0.133E+04 0.607E+02 0.329E-13 -.133E+04 0.639E+00 0.000E+00 -.134E+01 -.186E-02 -.604E-11 0.971E-04 -.475E+02 0.154E-11 0.869E+03 0.471E+02 -.378E-14 -.865E+03 0.415E+00 0.000E+00 -.317E+01 0.238E-02 -.809E-12 0.161E-02 0.889E+02 -.631E+02 0.676E+03 -.891E+02 0.627E+02 -.673E+03 0.114E+00 0.334E+00 -.248E+01 0.829E-03 0.481E-03 0.360E-02 0.889E+02 0.631E+02 0.676E+03 -.891E+02 -.627E+02 -.673E+03 0.114E+00 -.334E+00 -.248E+01 0.829E-03 -.481E-03 0.360E-02 -.875E+02 -.135E-12 0.775E+03 0.871E+02 0.302E-13 -.775E+03 0.387E+00 0.000E+00 -.632E+00 -.204E-02 -.132E-11 0.101E-02 -.596E+02 -.283E-13 0.135E+04 0.583E+02 -.710E-14 -.134E+04 0.128E+01 0.000E+00 -.252E+01 0.259E-03 0.128E-12 0.122E-02 -.566E+01 -.481E+02 0.135E+04 0.678E+01 0.486E+02 -.135E+04 -.103E+01 -.406E+00 -.304E+01 0.176E-02 -.228E-02 0.337E-04 -.566E+01 0.481E+02 0.135E+04 0.678E+01 -.486E+02 -.135E+04 -.103E+01 0.406E+00 -.304E+01 0.176E-02 0.228E-02 0.337E-04 -.583E+01 0.219E+02 0.231E+03 0.549E+01 -.212E+02 -.230E+03 0.360E+00 -.684E+00 -.112E+01 -.359E-03 0.574E-03 0.558E-03 -.583E+01 -.219E+02 0.231E+03 0.549E+01 0.212E+02 -.230E+03 0.360E+00 0.684E+00 -.112E+01 -.359E-03 -.574E-03 0.558E-03 -.133E+02 0.670E+01 -.129E+03 0.133E+02 -.611E+01 0.131E+03 0.490E-01 -.589E+00 -.196E+01 -.667E-04 0.359E-03 0.568E-03 -.133E+02 -.670E+01 -.129E+03 0.133E+02 0.611E+01 0.131E+03 0.490E-01 0.589E+00 -.196E+01 -.667E-04 -.359E-03 0.568E-03 0.105E+02 -.115E-12 -.154E+03 -.109E+02 0.905E-14 0.155E+03 0.329E+00 0.000E+00 -.143E+01 -.578E-03 0.393E-12 -.160E-03 0.470E+01 -.965E-12 -.138E+03 -.447E+01 -.321E-14 0.139E+03 -.231E+00 0.000E+00 -.131E+01 0.403E-03 -.233E-12 0.585E-03 -.760E+00 0.181E+02 -.153E+03 0.452E+00 -.181E+02 0.155E+03 0.308E+00 -.703E-01 -.186E+01 -.117E-03 0.356E-03 -.255E-03 -.760E+00 -.181E+02 -.153E+03 0.452E+00 0.181E+02 0.155E+03 0.308E+00 0.703E-01 -.186E+01 -.117E-03 -.356E-03 -.255E-03 0.624E+01 0.265E+02 0.806E+02 -.649E+01 -.285E+02 -.765E+02 0.261E+00 0.205E+01 -.422E+01 -.169E-02 0.127E-02 -.925E-03 0.624E+01 -.265E+02 0.806E+02 -.649E+01 0.285E+02 -.765E+02 0.261E+00 -.205E+01 -.422E+01 -.169E-02 -.127E-02 -.925E-03 -.212E+01 0.126E+02 0.104E+03 0.342E+01 -.132E+02 -.104E+03 -.133E+01 0.574E+00 -.545E+00 0.409E-02 0.247E-02 0.196E-02 -.212E+01 -.126E+02 0.104E+03 0.342E+01 0.132E+02 -.104E+03 -.133E+01 -.574E+00 -.545E+00 0.409E-02 -.247E-02 0.196E-02 0.221E+02 0.433E+02 -.860E+03 -.203E+02 -.437E+02 0.867E+03 -.182E+01 0.484E+00 -.688E+01 0.127E-03 -.108E-02 0.438E-02 0.221E+02 -.433E+02 -.860E+03 -.203E+02 0.437E+02 0.867E+03 -.182E+01 -.484E+00 -.688E+01 0.127E-03 0.108E-02 0.438E-02 -.707E+01 0.149E+02 -.847E+03 0.784E+01 -.137E+02 0.855E+03 -.802E+00 -.128E+01 -.773E+01 -.149E-02 0.149E-02 0.634E-02 -.707E+01 -.149E+02 -.847E+03 0.784E+01 0.137E+02 0.855E+03 -.802E+00 0.128E+01 -.773E+01 -.149E-02 -.149E-02 0.634E-02 0.128E+02 0.511E-12 0.864E+03 -.127E+02 0.233E-14 -.864E+03 -.166E+00 0.000E+00 0.126E+00 0.111E-02 -.101E-11 0.754E-03 -.675E+02 -.472E-11 0.291E+03 0.676E+02 -.116E-13 -.290E+03 -.193E+00 0.000E+00 -.763E+00 -.199E-02 -.219E-11 0.176E-02 -.488E+02 -.542E+02 0.622E+03 0.492E+02 0.545E+02 -.622E+03 -.334E+00 -.250E+00 -.694E+00 0.184E-02 0.129E-02 0.578E-03 -.488E+02 0.542E+02 0.622E+03 0.492E+02 -.545E+02 -.622E+03 -.334E+00 0.250E+00 -.694E+00 0.184E-02 -.129E-02 0.578E-03 0.144E+02 -.412E-11 0.100E+04 -.139E+02 -.346E-13 -.100E+04 -.590E+00 0.000E+00 0.553E+00 -.118E-02 0.134E-11 0.382E-02 0.269E+02 -.343E-13 0.110E+04 -.274E+02 -.146E-13 -.110E+04 0.562E+00 0.000E+00 0.630E+00 0.504E-03 0.540E-12 -.941E-03 0.479E+02 -.353E+02 0.110E+04 -.484E+02 0.357E+02 -.110E+04 0.531E+00 -.400E+00 0.101E+01 -.184E-02 -.773E-03 0.319E-02 0.479E+02 0.353E+02 0.110E+04 -.484E+02 -.357E+02 -.110E+04 0.531E+00 0.400E+00 0.101E+01 -.184E-02 0.773E-03 0.319E-02 -.137E+03 -.148E+03 -.145E+03 0.162E+03 0.178E+03 0.163E+03 -.251E+02 -.297E+02 -.179E+02 0.812E-02 0.350E-02 0.341E-02 -.137E+03 0.148E+03 -.145E+03 0.162E+03 -.178E+03 0.163E+03 -.251E+02 0.297E+02 -.179E+02 0.812E-02 -.350E-02 0.341E-02 -.128E+03 0.248E+03 -.258E+02 0.155E+03 -.284E+03 0.316E+02 -.269E+02 0.360E+02 -.584E+01 0.235E-03 0.207E-02 0.472E-03 -.128E+03 -.248E+03 -.258E+02 0.155E+03 0.284E+03 0.316E+02 -.269E+02 -.360E+02 -.584E+01 0.235E-03 -.207E-02 0.472E-03 0.238E+03 0.608E+02 -.131E+03 -.280E+03 -.673E+02 0.147E+03 0.426E+02 0.645E+01 -.163E+02 -.335E-02 0.682E-03 -.533E-02 0.238E+03 -.608E+02 -.131E+03 -.280E+03 0.673E+02 0.147E+03 0.426E+02 -.645E+01 -.163E+02 -.335E-02 -.682E-03 -.533E-02 -.926E+02 -.198E+03 -.863E+02 0.107E+03 0.236E+03 0.981E+02 -.145E+02 -.379E+02 -.119E+02 -.223E-02 0.251E-02 -.790E-03 -.926E+02 0.198E+03 -.863E+02 0.107E+03 -.236E+03 0.981E+02 -.145E+02 0.379E+02 -.119E+02 -.223E-02 -.251E-02 -.790E-03 -.670E+02 0.216E+03 -.709E+02 0.757E+02 -.255E+03 0.829E+02 -.862E+01 0.397E+02 -.120E+02 0.105E-01 -.178E-02 0.771E-02 -.670E+02 -.216E+03 -.709E+02 0.757E+02 0.255E+03 0.829E+02 -.862E+01 -.397E+02 -.120E+02 0.105E-01 0.178E-02 0.771E-02 0.204E+03 -.297E+02 0.868E+01 -.242E+03 0.406E+02 -.170E+01 0.377E+02 -.108E+02 -.701E+01 -.197E-03 0.190E-02 0.179E-02 0.204E+03 0.297E+02 0.868E+01 -.242E+03 -.406E+02 -.170E+01 0.377E+02 0.108E+02 -.701E+01 -.197E-03 -.190E-02 0.179E-02 0.155E+02 -.203E+02 0.612E+03 -.208E+02 0.309E+02 -.645E+03 0.525E+01 -.106E+02 0.328E+02 0.200E-02 0.589E-02 0.265E-02 0.155E+02 0.203E+02 0.612E+03 -.208E+02 -.309E+02 -.645E+03 0.525E+01 0.106E+02 0.328E+02 0.200E-02 -.589E-02 0.265E-02 -.660E+02 0.195E+02 0.651E+03 0.738E+02 -.187E+02 -.692E+03 -.774E+01 -.793E+00 0.412E+02 0.296E-02 0.404E-02 -.442E-03 -.660E+02 -.195E+02 0.651E+03 0.738E+02 0.187E+02 -.692E+03 -.774E+01 0.793E+00 0.412E+02 0.296E-02 -.404E-02 -.442E-03 0.130E+03 0.736E-12 -.162E+03 -.941E+02 0.197E-14 0.179E+03 -.361E+02 0.000E+00 -.165E+02 -.387E-02 -.871E-12 -.607E-03 -.370E+02 0.469E+02 0.625E+03 0.588E+02 -.288E+02 -.630E+03 -.218E+02 -.181E+02 0.510E+01 -.740E-02 0.648E-02 0.817E-02 -.370E+02 -.469E+02 0.625E+03 0.588E+02 0.288E+02 -.630E+03 -.218E+02 0.181E+02 0.510E+01 -.740E-02 -.648E-02 0.817E-02 -.187E+03 -.113E+03 -.220E+03 0.209E+03 0.110E+03 0.257E+03 -.221E+02 0.268E+01 -.368E+02 -.104E-02 -.971E-02 -.120E-03 -.187E+03 0.113E+03 -.220E+03 0.209E+03 -.110E+03 0.257E+03 -.221E+02 -.268E+01 -.368E+02 -.104E-02 0.971E-02 -.120E-03 -.227E+02 0.157E+03 -.297E+03 -.508E+01 -.147E+03 0.323E+03 0.278E+02 -.914E+01 -.255E+02 -.531E-02 0.118E-01 -.102E-01 -.227E+02 -.157E+03 -.297E+03 -.508E+01 0.147E+03 0.323E+03 0.278E+02 0.914E+01 -.255E+02 -.531E-02 -.118E-01 -.102E-01 0.472E+02 0.679E+02 0.542E+03 -.568E+02 -.430E+02 -.558E+03 0.966E+01 -.250E+02 0.162E+02 -.157E-02 0.207E-02 0.300E-02 0.472E+02 -.679E+02 0.542E+03 -.568E+02 0.430E+02 -.558E+03 0.966E+01 0.250E+02 0.162E+02 -.157E-02 -.207E-02 0.300E-02 0.735E+02 -.250E+03 -.655E+03 -.843E+02 0.284E+03 0.644E+03 0.108E+02 -.348E+02 0.111E+02 -.237E-03 0.189E-02 0.923E-02 0.735E+02 0.250E+03 -.655E+03 -.843E+02 -.284E+03 0.644E+03 0.108E+02 0.348E+02 0.111E+02 -.237E-03 -.189E-02 0.923E-02 0.133E+03 0.288E+03 -.746E+03 -.149E+03 -.322E+03 0.740E+03 0.160E+02 0.334E+02 0.647E+01 0.386E-02 -.123E-03 0.505E-03 0.133E+03 -.288E+03 -.746E+03 -.149E+03 0.322E+03 0.740E+03 0.160E+02 -.334E+02 0.647E+01 0.386E-02 0.123E-03 0.505E-03 -.260E+03 0.199E+02 -.650E+03 0.296E+03 -.145E+02 0.636E+03 -.361E+02 -.549E+01 0.139E+02 -.297E-02 0.131E-02 0.321E-02 -.260E+03 -.199E+02 -.650E+03 0.296E+03 0.145E+02 0.636E+03 -.361E+02 0.549E+01 0.139E+02 -.297E-02 -.131E-02 0.321E-02 0.183E+03 -.198E+03 -.726E+03 -.204E+03 0.226E+03 0.718E+03 0.209E+02 -.280E+02 0.811E+01 -.582E-02 -.203E-02 0.429E-02 0.183E+03 0.198E+03 -.726E+03 -.204E+03 -.226E+03 0.718E+03 0.209E+02 0.280E+02 0.811E+01 -.582E-02 0.203E-02 0.429E-02 0.135E+03 0.221E+03 -.660E+03 -.152E+03 -.247E+03 0.649E+03 0.171E+02 0.263E+02 0.112E+02 -.330E-02 0.170E-02 0.104E-01 0.135E+03 -.221E+03 -.660E+03 -.152E+03 0.247E+03 0.649E+03 0.171E+02 -.263E+02 0.112E+02 -.330E-02 -.170E-02 0.104E-01 -.281E+03 0.516E+02 -.747E+03 0.320E+03 -.587E+02 0.741E+03 -.398E+02 0.718E+01 0.535E+01 -.521E-02 0.391E-02 0.195E-02 -.281E+03 -.516E+02 -.747E+03 0.320E+03 0.587E+02 0.741E+03 -.398E+02 -.718E+01 0.535E+01 -.521E-02 -.391E-02 0.195E-02 -.157E+01 0.484E+02 -.125E+04 0.633E+01 -.475E+02 0.131E+04 -.477E+01 -.879E+00 -.532E+02 0.220E-02 -.219E-02 0.478E-02 -.157E+01 -.484E+02 -.125E+04 0.633E+01 0.475E+02 0.131E+04 -.477E+01 0.879E+00 -.532E+02 0.220E-02 0.219E-02 0.478E-02 0.316E+02 0.233E+02 -.125E+04 -.385E+02 -.247E+02 0.130E+04 0.693E+01 0.147E+01 -.537E+02 -.594E-02 -.239E-02 0.122E-01 0.316E+02 -.233E+02 -.125E+04 -.385E+02 0.247E+02 0.130E+04 0.693E+01 -.147E+01 -.537E+02 -.594E-02 0.239E-02 0.122E-01 -.132E+03 0.652E-11 -.606E+03 0.100E+03 -.237E-13 0.587E+03 0.313E+02 0.000E+00 0.186E+02 -.150E-02 -.123E-11 0.469E-02 0.140E+03 0.835E-12 -.260E+03 -.105E+03 -.269E-13 0.269E+03 -.355E+02 0.000E+00 -.857E+01 -.200E-02 0.231E-11 -.127E-02 -.144E+03 -.935E-12 -.570E+03 0.113E+03 0.311E-14 0.560E+03 0.310E+02 0.000E+00 0.104E+02 0.292E-02 0.467E-13 -.156E-02 -.294E+01 -.672E+02 0.902E+03 -.528E+01 0.996E+02 -.907E+03 0.824E+01 -.325E+02 0.553E+01 -.989E-04 -.231E-02 0.150E-02 -.294E+01 0.672E+02 0.902E+03 -.528E+01 -.996E+02 -.907E+03 0.824E+01 0.325E+02 0.553E+01 -.989E-04 0.231E-02 0.150E-02 0.125E+03 -.127E+03 -.577E+03 -.124E+03 0.126E+03 0.538E+03 -.234E+00 0.101E+01 0.383E+02 -.173E-02 0.270E-02 0.391E-02 0.125E+03 0.127E+03 -.577E+03 -.124E+03 -.126E+03 0.538E+03 -.234E+00 -.101E+01 0.383E+02 -.173E-02 -.270E-02 0.391E-02 0.102E+03 0.169E+03 -.537E+03 -.109E+03 -.170E+03 0.501E+03 0.693E+01 0.111E+01 0.356E+02 -.302E-02 0.195E-02 0.150E-02 0.102E+03 -.169E+03 -.537E+03 -.109E+03 0.170E+03 0.501E+03 0.693E+01 -.111E+01 0.356E+02 -.302E-02 -.195E-02 0.150E-02 0.140E+02 0.328E+01 0.868E+03 0.740E+01 0.635E+01 -.844E+03 -.214E+02 -.961E+01 -.235E+02 0.241E-02 -.128E-02 -.895E-03 0.140E+02 -.328E+01 0.868E+03 0.740E+01 -.635E+01 -.844E+03 -.214E+02 0.961E+01 -.235E+02 0.241E-02 0.128E-02 -.895E-03 0.638E+02 -.129E-11 0.278E+03 -.408E+02 -.218E-13 -.246E+03 -.230E+02 0.000E+00 -.321E+02 0.374E-03 -.497E-13 0.753E-03 -.132E+03 0.122E-11 -.941E+03 0.135E+03 0.366E-14 0.901E+03 -.286E+01 0.000E+00 0.401E+02 0.784E-02 0.513E-12 -.865E-03 0.402E+02 0.223E-12 0.893E+02 -.419E+02 -.303E-14 -.976E+02 0.165E+01 0.000E+00 0.832E+01 -.341E-03 -.180E-12 -.322E-04 0.913E+02 0.584E-13 -.881E+02 -.985E+02 0.228E-15 0.925E+02 0.721E+01 0.000E+00 -.446E+01 -.398E-03 -.217E-12 0.120E-03 0.530E+02 0.106E+02 0.150E+03 -.588E+02 -.108E+02 -.154E+03 0.574E+01 0.208E+00 0.382E+01 -.459E-03 0.494E-03 0.717E-03 0.530E+02 -.106E+02 0.150E+03 -.588E+02 0.108E+02 -.154E+03 0.574E+01 -.208E+00 0.382E+01 -.459E-03 -.494E-03 0.717E-03 -.174E+01 0.542E+02 0.311E+02 0.158E+01 -.595E+02 -.260E+02 0.137E+00 0.532E+01 -.515E+01 -.585E-03 0.541E-03 0.762E-03 -.174E+01 -.542E+02 0.311E+02 0.158E+01 0.595E+02 -.260E+02 0.137E+00 -.532E+01 -.515E+01 -.585E-03 -.541E-03 0.762E-03 -.424E+02 -.711E+01 0.733E+02 0.453E+02 0.550E+01 -.809E+02 -.283E+01 0.166E+01 0.755E+01 0.108E-03 -.456E-03 -.916E-05 -.424E+02 0.711E+01 0.733E+02 0.453E+02 -.550E+01 -.809E+02 -.283E+01 -.166E+01 0.755E+01 0.108E-03 0.456E-03 -.916E-05 0.197E+02 -.447E+02 -.174E+02 -.267E+02 0.481E+02 0.168E+02 0.703E+01 -.341E+01 0.556E+00 -.398E-03 -.503E-03 -.532E-04 0.197E+02 0.447E+02 -.174E+02 -.267E+02 -.481E+02 0.168E+02 0.703E+01 0.341E+01 0.556E+00 -.398E-03 0.503E-03 -.532E-04 -.654E+02 0.269E+02 -.610E+02 0.733E+02 -.259E+02 0.625E+02 -.791E+01 -.107E+01 -.157E+01 0.840E-04 0.880E-03 -.463E-03 -.654E+02 -.269E+02 -.610E+02 0.733E+02 0.259E+02 0.625E+02 -.791E+01 0.107E+01 -.157E+01 0.840E-04 -.880E-03 -.463E-03 -.301E+01 0.543E+02 0.509E+02 0.203E+01 -.585E+02 -.580E+02 0.102E+01 0.414E+01 0.709E+01 -.452E-03 0.947E-03 -.625E-03 -.301E+01 -.543E+02 0.509E+02 0.203E+01 0.585E+02 -.580E+02 0.102E+01 -.414E+01 0.709E+01 -.452E-03 -.947E-03 -.625E-03 0.930E+01 0.886E+02 0.981E+02 -.944E+01 -.965E+02 -.994E+02 0.149E+00 0.786E+01 0.132E+01 -.150E-03 0.156E-03 0.286E-03 0.930E+01 -.886E+02 0.981E+02 -.944E+01 0.965E+02 -.994E+02 0.149E+00 -.786E+01 0.132E+01 -.150E-03 -.156E-03 0.286E-03 -.152E+02 0.313E+01 0.133E+02 0.186E+02 -.200E+01 -.724E+01 -.345E+01 -.116E+01 -.605E+01 -.290E-03 0.314E-03 0.105E-03 -.152E+02 -.313E+01 0.133E+02 0.186E+02 0.200E+01 -.724E+01 -.345E+01 0.116E+01 -.605E+01 -.290E-03 -.314E-03 0.105E-03 -.348E+02 0.876E-12 -.220E+03 0.355E+02 -.149E-14 0.229E+03 -.709E+00 0.000E+00 -.851E+01 -.105E-03 -.189E-12 0.108E-02 -.955E+02 0.536E-12 -.592E+02 0.103E+03 -.769E-16 0.557E+02 -.780E+01 0.000E+00 0.350E+01 0.130E-03 -.154E-12 0.192E-03 0.443E+02 -.425E-13 0.530E+02 -.470E+02 -.153E-14 -.606E+02 0.272E+01 0.000E+00 0.764E+01 0.139E-04 0.163E-12 -.208E-04 -.395E+02 0.252E-13 -.180E+03 0.406E+02 0.282E-14 0.187E+03 -.107E+01 0.000E+00 -.702E+01 0.516E-03 0.615E-13 0.697E-03 0.936E+02 0.460E-13 -.115E+03 -.100E+03 0.364E-14 0.120E+03 0.667E+01 0.000E+00 -.522E+01 0.355E-05 0.176E-12 0.491E-04 -.105E+03 -.142E-13 -.515E+02 0.112E+03 0.249E-14 0.478E+02 -.762E+01 0.000E+00 0.376E+01 0.310E-05 -.540E-13 0.396E-03 -.509E+02 0.219E+02 0.971E+02 0.560E+02 -.243E+02 -.933E+02 -.510E+01 0.237E+01 -.378E+01 -.256E-04 -.266E-03 0.134E-03 -.509E+02 -.219E+02 0.971E+02 0.560E+02 0.243E+02 -.933E+02 -.510E+01 -.237E+01 -.378E+01 -.256E-04 0.266E-03 0.134E-03 0.197E+02 0.486E+02 0.193E+03 -.218E+02 -.548E+02 -.198E+03 0.211E+01 0.609E+01 0.402E+01 -.286E-04 -.201E-03 0.875E-04 0.197E+02 -.486E+02 0.193E+03 -.218E+02 0.548E+02 -.198E+03 0.211E+01 -.609E+01 0.402E+01 -.286E-04 0.201E-03 0.875E-04 0.627E+02 -.185E+02 -.168E+03 -.693E+02 0.167E+02 0.173E+03 0.662E+01 0.182E+01 -.454E+01 -.370E-05 0.191E-03 0.656E-03 0.627E+02 0.185E+02 -.168E+03 -.693E+02 -.167E+02 0.173E+03 0.662E+01 -.182E+01 -.454E+01 -.370E-05 -.191E-03 0.656E-03 -.977E+01 -.459E+02 -.162E+03 0.156E+02 0.493E+02 0.166E+03 -.579E+01 -.337E+01 -.374E+01 -.273E-03 0.226E-03 0.498E-03 -.977E+01 0.459E+02 -.162E+03 0.156E+02 -.493E+02 0.166E+03 -.579E+01 0.337E+01 -.374E+01 -.273E-03 -.226E-03 0.498E-03 0.458E+02 0.167E+02 -.187E+03 -.505E+02 -.141E+02 0.193E+03 0.471E+01 -.262E+01 -.613E+01 -.136E-03 0.222E-03 0.511E-03 0.458E+02 -.167E+02 -.187E+03 -.505E+02 0.141E+02 0.193E+03 0.471E+01 0.262E+01 -.613E+01 -.136E-03 -.222E-03 0.511E-03 -.113E+02 0.505E+02 -.134E+03 0.170E+02 -.537E+02 0.137E+03 -.561E+01 0.319E+01 -.231E+01 -.121E-04 0.762E-04 0.808E-03 -.113E+02 -.505E+02 -.134E+03 0.170E+02 0.537E+02 0.137E+03 -.561E+01 -.319E+01 -.231E+01 -.121E-04 -.762E-04 0.808E-03 0.180E+02 0.690E+02 0.167E+03 -.194E+02 -.766E+02 -.169E+03 0.131E+01 0.754E+01 0.163E+01 0.120E-03 -.137E-03 0.139E-03 0.180E+02 -.690E+02 0.167E+03 -.194E+02 0.766E+02 -.169E+03 0.131E+01 -.754E+01 0.163E+01 0.120E-03 0.137E-03 0.139E-03 0.461E+02 -.377E+02 0.198E+03 -.506E+02 0.426E+02 -.203E+03 0.445E+01 -.490E+01 0.434E+01 0.814E-04 -.220E-03 0.134E-03 0.461E+02 0.377E+02 0.198E+03 -.506E+02 -.426E+02 -.203E+03 0.445E+01 0.490E+01 0.434E+01 0.814E-04 0.220E-03 0.134E-03 -.167E+02 0.828E-12 0.147E+03 0.195E+02 -.156E-14 -.153E+03 -.278E+01 0.000E+00 0.679E+01 0.804E-04 0.104E-12 0.216E-03 0.623E+02 0.234E-12 -.208E+03 -.697E+02 0.558E-14 0.212E+03 0.739E+01 0.000E+00 -.420E+01 0.354E-04 0.141E-12 0.624E-03 0.852E+02 0.432E-12 0.525E+02 -.934E+02 -.666E-15 -.530E+02 0.821E+01 0.000E+00 0.555E+00 0.466E-03 0.230E-13 -.433E-04 -.825E+02 0.315E-12 -.207E+03 0.891E+02 -.216E-14 0.212E+03 -.657E+01 0.000E+00 -.542E+01 0.619E-03 0.352E-13 0.622E-04 ----------------------------------------------------------------------------------------------- 0.661E+02 0.459E-10 0.132E+03 0.867E-12 0.555E-12 -.352E-11 -.661E+02 0.000E+00 -.133E+03 -.312E-01 0.608E-11 0.187E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.92927 8.02780 1.57927 0.002824 0.000000 0.004836 4.44962 8.02780 4.10948 0.003347 0.000000 -0.010780 5.59549 13.18614 4.55028 -0.000930 0.003235 -0.004216 5.59549 2.86946 4.55028 -0.000930 -0.003235 -0.004216 0.03838 0.00000 4.19977 0.001387 0.000000 0.000404 3.42164 0.00000 1.33905 -0.001478 0.000000 0.000212 2.87685 4.95210 2.19508 -0.000732 0.003706 -0.000609 2.87685 11.10350 2.19508 -0.000732 -0.003706 -0.000609 8.88232 12.19354 3.26640 0.004343 -0.021504 -0.020688 8.88232 3.86206 3.26640 0.004343 0.021504 -0.020688 1.39162 12.18140 7.97539 -0.005828 0.005555 -0.002820 1.39162 3.87420 7.97539 -0.005828 -0.005555 -0.002820 8.39913 0.00000 8.22960 0.005595 0.000000 0.014669 3.47019 8.02780 8.00141 0.001229 0.000000 -0.005982 6.14218 11.81192 8.21511 0.009012 -0.006030 0.003527 6.14218 4.24368 8.21511 0.009012 0.006030 0.003527 8.52762 13.36770 6.15226 -0.003720 -0.004098 0.021704 8.52762 2.68790 6.15226 -0.003720 0.004098 0.021704 3.79015 10.75430 5.96495 -0.041431 -0.021815 -0.026631 3.79015 5.30130 5.96495 -0.041431 0.021815 -0.026631 8.52280 13.28003 9.88879 0.002384 0.019540 -0.035444 8.52280 2.77557 9.88879 0.002384 -0.019540 -0.035444 3.54811 10.75812 9.82944 0.000314 -0.011874 -0.047920 3.54811 5.29748 9.82944 0.000314 0.011874 -0.047920 1.37068 8.02780 2.80145 -0.000193 0.000000 -0.000921 7.54297 8.02780 4.89062 0.001514 0.000000 0.003854 2.77775 14.11806 3.69025 -0.001595 -0.000066 0.001368 2.77775 1.93754 3.69025 -0.001595 0.000066 0.001368 6.45696 0.00000 1.98483 0.002172 0.000000 -0.003869 0.41931 0.00000 1.01539 -0.000937 0.000000 0.006856 5.69014 5.70562 1.19221 0.003129 -0.003374 -0.008030 5.69014 10.34998 1.19221 0.003129 0.003374 -0.008030 4.73426 11.69302 6.61048 -0.006859 -0.014849 -0.012212 4.73426 4.36258 6.61048 -0.006859 0.014849 -0.012212 9.48271 12.28588 6.43398 0.035204 -0.036784 0.000174 9.48271 3.76972 6.43398 0.035204 0.036784 0.000174 7.18528 13.07749 6.65761 -0.016992 0.006100 -0.013360 7.18528 2.97811 6.65761 -0.016992 -0.006100 -0.013360 9.04257 14.68747 6.61267 -0.007372 0.000335 -0.027514 9.04257 1.36813 6.61267 -0.007372 -0.000335 -0.027514 4.00150 9.36786 6.43802 0.001212 0.001781 0.003224 4.00150 6.68774 6.43802 0.001212 -0.001781 0.003224 2.37223 11.19589 6.21488 0.014304 0.015689 -0.007583 2.37223 4.85971 6.21488 0.014304 -0.015689 -0.007583 8.42008 13.50157 4.62331 -0.018567 0.015280 0.037241 8.42008 2.55403 4.62331 -0.018567 -0.015280 0.037241 4.03362 10.77254 4.48406 0.008848 0.019147 0.012144 4.03362 5.28306 4.48406 0.008848 -0.019147 0.012144 1.51263 8.02780 7.09596 -0.004633 0.000000 -0.004628 7.78665 10.52301 3.22781 0.009118 -0.012812 -0.008393 7.78665 5.53259 3.22781 0.009118 0.012812 -0.008393 2.09732 14.00783 7.09792 -0.001716 0.011025 0.005438 2.09732 2.04777 7.09792 -0.001716 -0.011025 0.005438 7.27756 10.15862 7.46342 -0.009305 -0.020560 0.018889 7.27756 5.89698 7.46342 -0.009305 0.020560 0.018889 0.80645 11.00151 4.01271 0.001563 -0.004157 -0.002570 0.80645 5.05409 4.01271 0.001563 0.004157 -0.002570 2.94201 11.99172 9.19410 0.027071 -0.003140 -0.000698 2.94201 4.06388 9.19410 0.027071 0.003140 -0.000698 7.74749 12.06720 9.41318 0.003587 -0.001708 0.020588 7.74749 3.98840 9.41318 0.003587 0.001708 0.020588 0.23833 13.25323 9.18555 0.005241 -0.029805 0.013680 0.23833 2.80237 9.18555 0.005241 0.029805 0.013680 7.76896 14.50725 9.37725 -0.009065 0.007538 0.005983 7.76896 1.54835 9.37725 -0.009065 -0.007538 0.005983 2.83421 9.56689 9.15781 0.007304 0.002836 -0.000453 2.83421 6.48871 9.15781 0.007304 -0.002836 -0.000453 4.98155 10.71663 9.42159 0.015183 0.011023 -0.008121 4.98155 5.33897 9.42159 0.015183 -0.011023 -0.008121 8.65020 13.31343 11.32207 -0.000368 -0.007967 0.022432 8.65020 2.74217 11.32207 -0.000368 0.007967 0.022432 3.36308 10.71925 11.25309 -0.001008 0.010809 0.027171 3.36308 5.33635 11.25309 -0.001008 -0.010809 0.027171 5.35900 8.02780 8.75554 -0.011342 0.000000 -0.033381 6.51971 0.00000 7.33234 -0.011720 0.000000 -0.000231 0.75469 0.00000 8.80750 -0.001668 0.000000 0.019775 0.59877 2.95671 2.00343 -0.000557 0.001819 0.004014 0.59877 13.09889 2.00343 -0.000557 -0.001819 0.004014 5.27883 13.63989 8.75372 0.009053 0.004396 -0.009564 5.27883 2.41571 8.75372 0.009053 -0.004396 -0.009564 0.40633 10.38503 8.60144 -0.004562 0.003785 0.006720 0.40633 5.67057 8.60144 -0.004562 -0.003785 0.006720 7.30961 3.10231 2.05000 -0.009563 0.009207 0.004961 7.30961 12.95329 2.05000 -0.009563 -0.009207 0.004961 5.36432 0.00000 4.81104 -0.035215 0.000000 0.010114 1.03635 0.00000 11.39282 -0.016103 0.000000 -0.027435 1.30114 8.02780 6.15021 0.001917 0.000000 0.007032 0.67190 8.02780 7.58364 0.004609 0.000000 0.019118 6.94408 10.47504 2.67277 0.000555 -0.003943 0.003026 6.94408 5.58056 2.67277 0.000555 0.003943 0.003026 7.75269 9.79698 3.91163 0.002153 0.001166 -0.001665 7.75269 6.25862 3.91163 0.002153 -0.001166 -0.001665 2.40873 13.81977 6.19065 -0.004369 0.004190 0.000923 2.40873 2.23583 6.19065 -0.004369 -0.004190 0.000923 1.21022 14.43399 6.99153 -0.002362 0.006303 0.000645 1.21022 1.62161 6.99153 -0.002362 -0.006303 0.000645 8.24052 10.27583 7.62625 0.014141 0.001691 0.020433 8.24052 5.77977 7.62625 0.014141 -0.001691 0.020433 7.18075 9.67507 6.62205 0.006912 0.006412 0.001979 7.18075 6.38053 6.62205 0.006912 -0.006412 0.001979 0.79360 10.02850 3.85848 0.000780 -0.003461 -0.001491 0.79360 6.02710 3.85848 0.000780 0.003461 -0.001491 1.31064 11.14579 4.87925 0.004136 0.000237 0.000794 1.31064 4.90981 4.87925 0.004136 -0.000237 0.000794 5.46113 8.02780 9.72118 0.000853 0.000000 0.005141 6.24915 8.02780 8.37372 -0.002905 0.000000 -0.013004 6.17520 0.00000 6.41448 0.000843 0.000000 0.000640 0.92329 0.00000 9.80045 -0.008783 0.000000 0.008926 5.74299 0.00000 7.91607 0.002739 0.000000 -0.001478 1.62498 0.00000 8.38305 0.001553 0.000000 -0.001956 1.35890 2.59555 2.56872 -0.001873 -0.000448 0.002337 1.35890 13.46005 2.56872 -0.001873 0.000448 0.002337 0.32548 2.14840 1.48728 -0.000745 -0.001876 0.000903 0.32548 13.90720 1.48728 -0.000745 0.001876 0.000903 4.50854 13.43336 9.32351 -0.009073 -0.005934 -0.008548 4.50854 2.62224 9.32351 -0.009073 0.005934 -0.008548 6.01312 14.07223 9.26714 0.004601 -0.001830 -0.006790 6.01312 1.98337 9.26714 0.004601 0.001830 -0.006790 9.45898 10.69270 9.35599 0.008503 0.000074 -0.000558 9.45898 5.36290 9.35599 0.008503 -0.000074 -0.000558 1.23494 9.92296 8.96451 0.007798 -0.002980 0.003830 1.23494 6.13264 8.96451 0.007798 0.002980 0.003830 7.12835 2.15461 1.82772 -0.003818 0.000915 0.001649 7.12835 13.90099 1.82772 -0.003818 -0.000915 0.001649 6.74519 3.69588 1.49888 -0.001372 -0.002682 0.003310 6.74519 12.35972 1.49888 -0.001372 0.002682 0.003310 5.71722 0.00000 3.87647 -0.001866 0.000000 -0.007288 0.20654 0.00000 11.89763 -0.036226 0.000000 0.002336 4.39025 0.00000 4.72317 0.018223 0.000000 0.000829 1.76771 0.00000 12.02688 -0.001072 0.000000 0.019791 ----------------------------------------------------------------------------------- total drift: -0.039626 0.000000 -0.020228 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4507151267 eV energy without entropy= -680.4507151267 energy(sigma->0) = -680.45071513 d Force = 0.9669638E-04[ 0.814E-04, 0.112E-03] d Energy = 0.1069584E-03-0.103E-04 d Force = 0.7019309E+00[ 0.702E+00, 0.702E+00] d Ewald = 0.7019305E+00 0.450E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1521150E-03 (-0.7162929E-02) number of electron 559.9999984 magnetization augmentation part 34.9593919 magnetization free energy = -0.670915453459E+03 energy without entropy= -0.670915453459E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1360063E-03 (-0.1705462E-03) number of electron 559.9999984 magnetization augmentation part 34.9590130 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0460 1.0460 free energy = -0.670915589465E+03 energy without entropy= -0.670915589465E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1477328E-04 (-0.4825343E-05) number of electron 559.9999984 magnetization augmentation part 34.9590599 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4209 1.0408 1.8010 free energy = -0.670915574692E+03 energy without entropy= -0.670915574692E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.3389701E-05 (-0.2911668E-05) number of electron 559.9999984 magnetization augmentation part 34.9590599 magnetization free energy = -0.670915571302E+03 energy without entropy= -0.670915571302E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1065 2 -39.8161 3 -39.5934 4 -39.5934 5 -39.9147 6 -40.5861 7 -40.4989 8 -40.4989 9 -44.2073 10 -44.2073 11 -42.3771 12 -42.3771 13 -42.3277 14 -42.3802 15 -42.3229 16 -42.3229 17 -99.0643 18 -99.0643 19 -98.7484 20 -98.7484 21 -97.1114 22 -97.1114 23 -97.1898 24 -97.1898 25 -98.1827 26 -98.3762 27 -98.2028 28 -98.2028 29 -98.1028 30 -97.5065 31 -98.1398 32 -98.1398 33 -78.3017 34 -78.3017 35 -78.5160 36 -78.5160 37 -78.5030 38 -78.5030 39 -78.6796 40 -78.6796 41 -78.2924 42 -78.2924 43 -78.4246 44 -78.4246 45 -78.9704 46 -78.9704 47 -78.2704 48 -78.2704 49 -79.3686 50 -80.2968 51 -80.2968 52 -78.9112 53 -78.9112 54 -79.0309 55 -79.0309 56 -80.0024 57 -80.0024 58 -76.9897 59 -76.9897 60 -76.8997 61 -76.8997 62 -76.8297 63 -76.8297 64 -76.9931 65 -76.9931 66 -77.1650 67 -77.1650 68 -76.9068 69 -76.9068 70 -76.2043 71 -76.2043 72 -76.2718 73 -76.2718 74 -78.5519 75 -78.6197 76 -77.9842 77 -80.2163 78 -80.2163 79 -78.1554 80 -78.1554 81 -78.5146 82 -78.5146 83 -80.3610 84 -80.3610 85 -79.5642 86 -77.9573 87 -43.4324 88 -43.1965 89 -43.3058 90 -43.3058 91 -43.5447 92 -43.5447 93 -42.7799 94 -42.7799 95 -42.4157 96 -42.4157 97 -42.4718 98 -42.4718 99 -42.9095 100 -42.9095 101 -43.6476 102 -43.6476 103 -42.6730 104 -42.6730 105 -42.3734 106 -42.5313 107 -42.3286 108 -40.8808 109 -42.5594 110 -42.2785 111 -43.2312 112 -43.2312 113 -43.4077 114 -43.4077 115 -41.7744 116 -41.7744 117 -41.4196 118 -41.4196 119 -42.1223 120 -42.1223 121 -41.3617 122 -41.3617 123 -43.6696 124 -43.6696 125 -43.8029 126 -43.8029 127 -42.9054 128 -41.7685 129 -43.4350 130 -42.0468 E-fermi : -2.6602 XC(G=0): -3.8705 alpha+bet : -3.0568 Fermi energy: -2.6601589279 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8067 2.00000 2 -33.3012 2.00000 3 -33.2215 2.00000 4 -33.2214 2.00000 5 -32.6312 2.00000 6 -32.5443 2.00000 7 -32.3359 2.00000 8 -32.3355 2.00000 9 -27.4962 2.00000 10 -27.4887 2.00000 11 -27.1109 2.00000 12 -27.1035 2.00000 13 -25.5481 2.00000 14 -25.5418 2.00000 15 -25.4612 2.00000 16 -25.4557 2.00000 17 -24.9962 2.00000 18 -24.9943 2.00000 19 -24.7902 2.00000 20 -24.7873 2.00000 21 -24.7581 2.00000 22 -24.7562 2.00000 23 -24.5219 2.00000 24 -24.5201 2.00000 25 -24.2353 2.00000 26 -24.0861 2.00000 27 -23.7351 2.00000 28 -23.7075 2.00000 29 -23.7045 2.00000 30 -23.6891 2.00000 31 -23.3853 2.00000 32 -23.3399 2.00000 33 -23.3260 2.00000 34 -23.2945 2.00000 35 -23.2872 2.00000 36 -23.2764 2.00000 37 -23.1890 2.00000 38 -23.1747 2.00000 39 -23.0771 2.00000 40 -23.0709 2.00000 41 -23.0352 2.00000 42 -22.9832 2.00000 43 -22.9156 2.00000 44 -22.8977 2.00000 45 -22.8560 2.00000 46 -22.7744 2.00000 47 -22.7722 2.00000 48 -22.7581 2.00000 49 -22.7544 2.00000 50 -22.4265 2.00000 51 -21.4656 2.00000 52 -21.4567 2.00000 53 -21.4004 2.00000 54 -21.3972 2.00000 55 -21.3546 2.00000 56 -21.3423 2.00000 57 -21.3142 2.00000 58 -21.2920 2.00000 59 -21.2760 2.00000 60 -21.2650 2.00000 61 -21.2570 2.00000 62 -21.2370 2.00000 63 -18.0114 2.00000 64 -17.9042 2.00000 65 -17.8361 2.00000 66 -17.7937 2.00000 67 -17.7795 2.00000 68 -17.6814 2.00000 69 -17.6678 2.00000 70 -17.3169 2.00000 71 -17.2477 2.00000 72 -17.1750 2.00000 73 -17.1558 2.00000 74 -16.8302 2.00000 75 -16.7851 2.00000 76 -16.7645 2.00000 77 -16.7389 2.00000 78 -16.7241 2.00000 79 -16.7156 2.00000 80 -16.6494 2.00000 81 -16.6479 2.00000 82 -16.5384 2.00000 83 -16.1581 2.00000 84 -16.1486 2.00000 85 -16.0818 2.00000 86 -16.0605 2.00000 87 -16.0449 2.00000 88 -16.0251 2.00000 89 -15.8976 2.00000 90 -15.8808 2.00000 91 -15.8589 2.00000 92 -15.8520 2.00000 93 -15.8385 2.00000 94 -15.8331 2.00000 95 -13.4623 2.00000 96 -13.3058 2.00000 97 -13.1966 2.00000 98 -13.1143 2.00000 99 -12.9985 2.00000 100 -12.8300 2.00000 101 -12.6509 2.00000 102 -12.5515 2.00000 103 -12.4142 2.00000 104 -12.3641 2.00000 105 -12.2411 2.00000 106 -12.2335 2.00000 107 -12.1551 2.00000 108 -12.0268 2.00000 109 -11.8493 2.00000 110 -11.8371 2.00000 111 -11.7236 2.00000 112 -11.6510 2.00000 113 -11.6501 2.00000 114 -11.5958 2.00000 115 -11.5381 2.00000 116 -11.3532 2.00000 117 -11.3127 2.00000 118 -11.1891 2.00000 119 -11.0862 2.00000 120 -11.0167 2.00000 121 -10.9563 2.00000 122 -10.9465 2.00000 123 -10.8809 2.00000 124 -10.8360 2.00000 125 -10.7442 2.00000 126 -10.7419 2.00000 127 -10.7008 2.00000 128 -10.6545 2.00000 129 -10.5938 2.00000 130 -10.5893 2.00000 131 -10.4924 2.00000 132 -10.4229 2.00000 133 -10.3933 2.00000 134 -10.2167 2.00000 135 -10.1812 2.00000 136 -10.1002 2.00000 137 -10.0852 2.00000 138 -10.0549 2.00000 139 -9.9632 2.00000 140 -9.9525 2.00000 141 -9.6971 2.00000 142 -9.6571 2.00000 143 -9.5182 2.00000 144 -9.4259 2.00000 145 -9.3665 2.00000 146 -9.3658 2.00000 147 -9.3531 2.00000 148 -9.2654 2.00000 149 -9.2234 2.00000 150 -8.9677 2.00000 151 -8.9556 2.00000 152 -8.8988 2.00000 153 -8.8857 2.00000 154 -8.6846 2.00000 155 -8.4072 2.00000 156 -8.3704 2.00000 157 -8.3625 2.00000 158 -8.3121 2.00000 159 -8.2121 2.00000 160 -8.1513 2.00000 161 -8.0385 2.00000 162 -8.0018 2.00000 163 -7.9548 2.00000 164 -7.8897 2.00000 165 -7.8856 2.00000 166 -7.8290 2.00000 167 -7.8043 2.00000 168 -7.7697 2.00000 169 -7.7285 2.00000 170 -7.6503 2.00000 171 -7.6438 2.00000 172 -7.5739 2.00000 173 -7.4988 2.00000 174 -7.4541 2.00000 175 -7.4474 2.00000 176 -7.3354 2.00000 177 -7.3251 2.00000 178 -7.2848 2.00000 179 -7.2828 2.00000 180 -7.2448 2.00000 181 -7.2142 2.00000 182 -7.2056 2.00000 183 -7.1714 2.00000 184 -7.1033 2.00000 185 -7.0813 2.00000 186 -7.0650 2.00000 187 -6.9908 2.00000 188 -6.9753 2.00000 189 -6.9313 2.00000 190 -6.9142 2.00000 191 -6.9059 2.00000 192 -6.8386 2.00000 193 -6.7636 2.00000 194 -6.7192 2.00000 195 -6.6948 2.00000 196 -6.6595 2.00000 197 -6.6234 2.00000 198 -6.5504 2.00000 199 -6.4431 2.00000 200 -6.4218 2.00000 201 -6.4117 2.00000 202 -6.3474 2.00000 203 -6.2311 2.00000 204 -6.2310 2.00000 205 -6.2120 2.00000 206 -6.1293 2.00000 207 -6.1275 2.00000 208 -6.0941 2.00000 209 -6.0816 2.00000 210 -6.0716 2.00000 211 -6.0463 2.00000 212 -6.0334 2.00000 213 -6.0225 2.00000 214 -6.0059 2.00000 215 -6.0044 2.00000 216 -5.9858 2.00000 217 -5.9609 2.00000 218 -5.9391 2.00000 219 -5.9253 2.00000 220 -5.8924 2.00000 221 -5.8874 2.00000 222 -5.8746 2.00000 223 -5.8241 2.00000 224 -5.8219 2.00000 225 -5.7921 2.00000 226 -5.7772 2.00000 227 -5.7726 2.00000 228 -5.7198 2.00000 229 -5.7075 2.00000 230 -5.6807 2.00000 231 -5.6544 2.00000 232 -5.6419 2.00000 233 -5.6260 2.00000 234 -5.5262 2.00000 235 -5.5004 2.00000 236 -5.4667 2.00000 237 -5.3859 2.00000 238 -5.3075 2.00000 239 -5.2840 2.00000 240 -5.2549 2.00000 241 -5.2009 2.00000 242 -5.1691 2.00000 243 -5.1409 2.00000 244 -5.1386 2.00000 245 -5.1263 2.00000 246 -5.0941 2.00000 247 -5.0884 2.00000 248 -5.0764 2.00000 249 -5.0546 2.00000 250 -5.0390 2.00000 251 -5.0170 2.00000 252 -5.0066 2.00000 253 -4.9899 2.00000 254 -4.9830 2.00000 255 -4.9533 2.00000 256 -4.9103 2.00000 257 -4.8798 2.00000 258 -4.8316 2.00000 259 -4.8089 2.00000 260 -4.8046 2.00000 261 -4.7861 2.00000 262 -4.7446 2.00000 263 -4.7362 2.00000 264 -4.7120 2.00000 265 -4.6863 2.00000 266 -4.5803 2.00000 267 -4.4726 2.00000 268 -4.3690 2.00000 269 -3.8782 2.00000 270 -3.7048 2.00000 271 -3.6112 2.00000 272 -3.4684 2.00000 273 -3.1261 2.00000 274 -3.0753 2.00000 275 -3.0717 2.00000 276 -3.0430 2.00000 277 -3.0350 2.00000 278 -2.9544 2.00000 279 -2.9237 2.00000 280 -2.9080 2.00000 281 -0.5665 0.00000 282 0.2180 0.00000 283 0.2551 0.00000 284 0.7043 0.00000 285 1.1263 0.00000 286 1.1698 0.00000 287 1.1985 0.00000 288 1.3569 0.00000 289 1.4621 0.00000 290 1.5571 0.00000 291 1.7209 0.00000 292 1.7553 0.00000 293 1.8102 0.00000 294 1.8552 0.00000 295 1.9759 0.00000 296 2.0321 0.00000 297 2.0833 0.00000 298 2.1820 0.00000 299 2.2382 0.00000 300 2.2479 0.00000 301 2.3369 0.00000 302 2.3821 0.00000 303 2.4408 0.00000 304 2.4686 0.00000 305 2.5738 0.00000 306 2.6370 0.00000 307 2.7071 0.00000 308 2.7800 0.00000 309 2.7928 0.00000 310 2.8123 0.00000 311 2.8518 0.00000 312 2.8644 0.00000 313 2.9079 0.00000 314 2.9661 0.00000 315 3.0480 0.00000 316 3.0601 0.00000 317 3.1375 0.00000 318 3.1621 0.00000 319 3.1718 0.00000 320 3.1982 0.00000 321 3.2845 0.00000 322 3.2862 0.00000 323 3.3397 0.00000 324 3.3769 0.00000 325 3.4305 0.00000 326 3.4310 0.00000 327 3.4962 0.00000 328 3.5034 0.00000 329 3.5616 0.00000 330 3.5632 0.00000 331 3.6175 0.00000 332 3.6642 0.00000 333 3.6659 0.00000 334 3.7159 0.00000 335 3.7276 0.00000 336 3.7510 0.00000 337 3.7868 0.00000 338 3.8183 0.00000 339 3.8708 0.00000 340 3.8931 0.00000 341 3.9233 0.00000 342 3.9334 0.00000 343 3.9929 0.00000 344 4.0142 0.00000 345 4.0288 0.00000 346 4.0536 0.00000 347 4.0567 0.00000 348 4.0949 0.00000 349 4.1143 0.00000 350 4.1284 0.00000 351 4.1850 0.00000 352 4.2020 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8067 2.00000 2 -33.3012 2.00000 3 -33.2215 2.00000 4 -33.2214 2.00000 5 -32.6312 2.00000 6 -32.5443 2.00000 7 -32.3359 2.00000 8 -32.3355 2.00000 9 -27.4961 2.00000 10 -27.4886 2.00000 11 -27.1110 2.00000 12 -27.1037 2.00000 13 -25.5472 2.00000 14 -25.5409 2.00000 15 -25.4622 2.00000 16 -25.4567 2.00000 17 -24.9963 2.00000 18 -24.9944 2.00000 19 -24.7902 2.00000 20 -24.7873 2.00000 21 -24.7582 2.00000 22 -24.7563 2.00000 23 -24.5215 2.00000 24 -24.5197 2.00000 25 -24.2353 2.00000 26 -24.0862 2.00000 27 -23.7339 2.00000 28 -23.7072 2.00000 29 -23.7064 2.00000 30 -23.6914 2.00000 31 -23.3846 2.00000 32 -23.3385 2.00000 33 -23.3234 2.00000 34 -23.2951 2.00000 35 -23.2851 2.00000 36 -23.2778 2.00000 37 -23.1893 2.00000 38 -23.1750 2.00000 39 -23.0746 2.00000 40 -23.0693 2.00000 41 -23.0353 2.00000 42 -22.9846 2.00000 43 -22.9182 2.00000 44 -22.8995 2.00000 45 -22.8559 2.00000 46 -22.7740 2.00000 47 -22.7718 2.00000 48 -22.7588 2.00000 49 -22.7552 2.00000 50 -22.4265 2.00000 51 -21.4621 2.00000 52 -21.4534 2.00000 53 -21.3906 2.00000 54 -21.3902 2.00000 55 -21.3571 2.00000 56 -21.3440 2.00000 57 -21.3227 2.00000 58 -21.2977 2.00000 59 -21.2774 2.00000 60 -21.2666 2.00000 61 -21.2581 2.00000 62 -21.2385 2.00000 63 -18.0147 2.00000 64 -17.9042 2.00000 65 -17.8363 2.00000 66 -17.7873 2.00000 67 -17.7800 2.00000 68 -17.6905 2.00000 69 -17.6752 2.00000 70 -17.3164 2.00000 71 -17.2474 2.00000 72 -17.1546 2.00000 73 -17.1438 2.00000 74 -16.8302 2.00000 75 -16.7848 2.00000 76 -16.7644 2.00000 77 -16.7383 2.00000 78 -16.7243 2.00000 79 -16.7171 2.00000 80 -16.6483 2.00000 81 -16.6472 2.00000 82 -16.5589 2.00000 83 -16.1570 2.00000 84 -16.1495 2.00000 85 -16.0820 2.00000 86 -16.0620 2.00000 87 -16.0456 2.00000 88 -16.0250 2.00000 89 -15.8968 2.00000 90 -15.8813 2.00000 91 -15.8588 2.00000 92 -15.8502 2.00000 93 -15.8391 2.00000 94 -15.8332 2.00000 95 -13.4131 2.00000 96 -13.2559 2.00000 97 -13.1852 2.00000 98 -13.1201 2.00000 99 -13.0570 2.00000 100 -12.9141 2.00000 101 -12.6472 2.00000 102 -12.5512 2.00000 103 -12.4111 2.00000 104 -12.3621 2.00000 105 -12.2412 2.00000 106 -12.2325 2.00000 107 -12.1561 2.00000 108 -12.0246 2.00000 109 -11.8691 2.00000 110 -11.8651 2.00000 111 -11.7407 2.00000 112 -11.6445 2.00000 113 -11.6183 2.00000 114 -11.5271 2.00000 115 -11.5223 2.00000 116 -11.3494 2.00000 117 -11.3221 2.00000 118 -11.2114 2.00000 119 -11.0942 2.00000 120 -11.0536 2.00000 121 -10.9225 2.00000 122 -10.8936 2.00000 123 -10.8841 2.00000 124 -10.8357 2.00000 125 -10.7994 2.00000 126 -10.7955 2.00000 127 -10.7391 2.00000 128 -10.6544 2.00000 129 -10.5840 2.00000 130 -10.5636 2.00000 131 -10.4367 2.00000 132 -10.4285 2.00000 133 -10.3732 2.00000 134 -10.1877 2.00000 135 -10.1714 2.00000 136 -10.0941 2.00000 137 -10.0929 2.00000 138 -10.0585 2.00000 139 -9.9772 2.00000 140 -9.9480 2.00000 141 -9.7161 2.00000 142 -9.6787 2.00000 143 -9.5306 2.00000 144 -9.4295 2.00000 145 -9.4005 2.00000 146 -9.3587 2.00000 147 -9.2991 2.00000 148 -9.2660 2.00000 149 -9.1114 2.00000 150 -9.0404 2.00000 151 -8.9621 2.00000 152 -8.9327 2.00000 153 -8.8841 2.00000 154 -8.6596 2.00000 155 -8.4574 2.00000 156 -8.4082 2.00000 157 -8.3695 2.00000 158 -8.2888 2.00000 159 -8.2044 2.00000 160 -8.1454 2.00000 161 -7.9871 2.00000 162 -7.9820 2.00000 163 -7.9483 2.00000 164 -7.9397 2.00000 165 -7.9071 2.00000 166 -7.8319 2.00000 167 -7.7702 2.00000 168 -7.7629 2.00000 169 -7.7237 2.00000 170 -7.6376 2.00000 171 -7.6274 2.00000 172 -7.5616 2.00000 173 -7.4991 2.00000 174 -7.4773 2.00000 175 -7.4708 2.00000 176 -7.4112 2.00000 177 -7.3942 2.00000 178 -7.2799 2.00000 179 -7.2239 2.00000 180 -7.2067 2.00000 181 -7.1778 2.00000 182 -7.1633 2.00000 183 -7.1146 2.00000 184 -7.0822 2.00000 185 -7.0667 2.00000 186 -7.0389 2.00000 187 -7.0201 2.00000 188 -6.9490 2.00000 189 -6.9466 2.00000 190 -6.8997 2.00000 191 -6.8989 2.00000 192 -6.8189 2.00000 193 -6.8167 2.00000 194 -6.7278 2.00000 195 -6.7263 2.00000 196 -6.7066 2.00000 197 -6.6647 2.00000 198 -6.5497 2.00000 199 -6.4600 2.00000 200 -6.3917 2.00000 201 -6.3408 2.00000 202 -6.3150 2.00000 203 -6.2648 2.00000 204 -6.2315 2.00000 205 -6.1972 2.00000 206 -6.1502 2.00000 207 -6.1183 2.00000 208 -6.0979 2.00000 209 -6.0602 2.00000 210 -6.0405 2.00000 211 -6.0383 2.00000 212 -6.0361 2.00000 213 -6.0237 2.00000 214 -6.0121 2.00000 215 -5.9975 2.00000 216 -5.9856 2.00000 217 -5.9704 2.00000 218 -5.9676 2.00000 219 -5.9395 2.00000 220 -5.9180 2.00000 221 -5.8694 2.00000 222 -5.8552 2.00000 223 -5.8540 2.00000 224 -5.8213 2.00000 225 -5.7945 2.00000 226 -5.7746 2.00000 227 -5.7669 2.00000 228 -5.7602 2.00000 229 -5.7241 2.00000 230 -5.6856 2.00000 231 -5.6712 2.00000 232 -5.6464 2.00000 233 -5.5998 2.00000 234 -5.4838 2.00000 235 -5.4661 2.00000 236 -5.4626 2.00000 237 -5.3746 2.00000 238 -5.3313 2.00000 239 -5.2744 2.00000 240 -5.2656 2.00000 241 -5.1778 2.00000 242 -5.1658 2.00000 243 -5.1648 2.00000 244 -5.1485 2.00000 245 -5.1422 2.00000 246 -5.1129 2.00000 247 -5.1105 2.00000 248 -5.1003 2.00000 249 -5.0750 2.00000 250 -5.0492 2.00000 251 -5.0392 2.00000 252 -5.0041 2.00000 253 -5.0027 2.00000 254 -4.9576 2.00000 255 -4.9062 2.00000 256 -4.8986 2.00000 257 -4.8868 2.00000 258 -4.8742 2.00000 259 -4.8207 2.00000 260 -4.8108 2.00000 261 -4.7976 2.00000 262 -4.7456 2.00000 263 -4.7451 2.00000 264 -4.7127 2.00000 265 -4.6926 2.00000 266 -4.5800 2.00000 267 -4.4724 2.00000 268 -4.3712 2.00000 269 -3.8206 2.00000 270 -3.6620 2.00000 271 -3.6538 2.00000 272 -3.5193 2.00000 273 -3.1298 2.00000 274 -3.0837 2.00000 275 -3.0665 2.00000 276 -3.0511 2.00000 277 -3.0061 2.00000 278 -2.9430 2.00000 279 -2.9393 2.00000 280 -2.9215 2.00000 281 -0.0748 0.00000 282 -0.0412 0.00000 283 0.5455 0.00000 284 0.7128 0.00000 285 0.7441 0.00000 286 0.9039 0.00000 287 0.9404 0.00000 288 1.2245 0.00000 289 1.6085 0.00000 290 1.7102 0.00000 291 1.7180 0.00000 292 1.7780 0.00000 293 1.8653 0.00000 294 1.8811 0.00000 295 1.9674 0.00000 296 2.0775 0.00000 297 2.1110 0.00000 298 2.1415 0.00000 299 2.2213 0.00000 300 2.3470 0.00000 301 2.3793 0.00000 302 2.4237 0.00000 303 2.5177 0.00000 304 2.5374 0.00000 305 2.5935 0.00000 306 2.6400 0.00000 307 2.6812 0.00000 308 2.6848 0.00000 309 2.7651 0.00000 310 2.7916 0.00000 311 2.8297 0.00000 312 2.8944 0.00000 313 2.9129 0.00000 314 2.9937 0.00000 315 3.0282 0.00000 316 3.1083 0.00000 317 3.1641 0.00000 318 3.1753 0.00000 319 3.2181 0.00000 320 3.2242 0.00000 321 3.2450 0.00000 322 3.2690 0.00000 323 3.2741 0.00000 324 3.3598 0.00000 325 3.3878 0.00000 326 3.4159 0.00000 327 3.4513 0.00000 328 3.4705 0.00000 329 3.5421 0.00000 330 3.5778 0.00000 331 3.6102 0.00000 332 3.6509 0.00000 333 3.6757 0.00000 334 3.7326 0.00000 335 3.7550 0.00000 336 3.7561 0.00000 337 3.7713 0.00000 338 3.8005 0.00000 339 3.8058 0.00000 340 3.8220 0.00000 341 3.8732 0.00000 342 3.8986 0.00000 343 3.9092 0.00000 344 3.9190 0.00000 345 3.9643 0.00000 346 4.0529 0.00000 347 4.0560 0.00000 348 4.0978 0.00000 349 4.1083 0.00000 350 4.1265 0.00000 351 4.1576 0.00000 352 4.1698 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.522 -1.096 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.096 -1.335 0.000 0.003 -0.002 0.000 0.003 -0.002 0.000 0.000 -18.264 0.000 0.000 -17.965 0.000 0.000 0.001 0.003 0.000 -18.269 0.007 0.000 -17.969 0.007 -0.001 -0.002 0.000 0.007 -18.261 0.000 0.007 -17.962 0.000 0.000 -17.965 0.000 0.000 -17.663 0.000 0.000 0.001 0.003 0.000 -17.969 0.007 0.000 -17.668 0.006 -0.001 -0.002 0.000 0.007 -17.962 0.000 0.006 -17.660 0.000 0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 0.000 0.000 0.002 0.000 -0.000 0.002 0.000 -0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.005 0.001 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.023 0.000 -0.047 0.023 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.196 0.000 -0.223 0.098 0.000 0.190 -0.083 0.000 0.000 -0.008 0.007 0.001 0.000 0.000 3.116 0.000 0.000 -1.108 0.000 0.000 0.058 -0.034 0.000 0.000 0.000 0.047 -0.223 0.000 2.638 0.358 0.000 -0.687 -0.287 0.000 0.000 -0.043 0.007 0.005 -0.023 0.098 0.000 0.358 3.163 0.000 -0.287 -1.132 0.000 0.000 -0.015 -0.025 -0.026 0.000 0.000 -1.108 0.000 0.000 1.111 0.000 0.000 -0.050 0.027 0.000 0.000 0.000 -0.047 0.190 0.000 -0.687 -0.287 0.000 0.745 0.219 0.000 0.000 0.034 -0.005 -0.005 0.023 -0.083 0.000 -0.287 -1.132 0.000 0.219 1.111 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.058 0.000 0.000 -0.050 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.034 0.000 0.000 0.027 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.043 -0.015 0.000 0.034 0.012 0.000 0.000 0.005 -0.001 -0.000 -0.004 0.007 0.000 0.007 -0.025 0.000 -0.005 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.005 -0.026 0.000 -0.005 0.025 0.000 0.000 -0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130408 Edisp (eV): -9.53518 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127594.68575126868.51758************ -0.00000 0.00000 701.40908 Hartree136596.24725136561.53165************ 0.00000 -0.00000 438.68750 E(xc) -2505.54925 -2509.39187 -2506.61539 -0.00000 0.00000 2.12446 Local ************************255020.89682 -0.00000 0.00000 -1092.51328 n-local -683.16114 -691.83823 -680.56535 -0.00000 0.00000 -2.85014 augment 154.24765 169.91836 156.22630 -0.00000 0.00000 -2.50350 Kinetic 10153.28236 10372.93656 10182.53472 -0.00000 0.00000 -44.58316 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.71237 -11.23823 -8.36865 0.00000 -0.00000 0.43138 ------------------------------------------------------------------------------------- Total -5.49735 -5.78676 -3.36760 0.00000 0.00000 0.20234 in kB -2.28530 -2.40561 -1.39994 0.00000 0.00000 0.08411 external pressure = -2.03 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.613E+02 -.113E-12 0.133E+04 0.607E+02 0.230E-13 -.133E+04 0.637E+00 0.000E+00 -.134E+01 -.982E-03 0.298E-11 0.108E-02 -.476E+02 -.998E-12 0.869E+03 0.472E+02 -.779E-13 -.865E+03 0.417E+00 0.000E+00 -.317E+01 0.143E-02 0.171E-11 0.385E-03 0.889E+02 -.631E+02 0.676E+03 -.890E+02 0.627E+02 -.673E+03 0.113E+00 0.333E+00 -.248E+01 0.523E-03 0.217E-03 0.196E-02 0.889E+02 0.631E+02 0.676E+03 -.890E+02 -.627E+02 -.673E+03 0.113E+00 -.333E+00 -.248E+01 0.523E-03 -.217E-03 0.196E-02 -.875E+02 -.196E-11 0.775E+03 0.871E+02 -.443E-12 -.775E+03 0.385E+00 0.000E+00 -.631E+00 -.774E-03 -.157E-11 -.120E-02 -.596E+02 -.184E-11 0.135E+04 0.583E+02 -.675E-13 -.134E+04 0.128E+01 0.000E+00 -.251E+01 -.139E-04 -.124E-11 0.584E-03 -.569E+01 -.481E+02 0.135E+04 0.681E+01 0.485E+02 -.135E+04 -.103E+01 -.406E+00 -.304E+01 0.800E-03 -.130E-02 0.787E-03 -.569E+01 0.481E+02 0.135E+04 0.681E+01 -.485E+02 -.135E+04 -.103E+01 0.406E+00 -.304E+01 0.800E-03 0.130E-02 0.787E-03 -.583E+01 0.218E+02 0.231E+03 0.548E+01 -.212E+02 -.230E+03 0.360E+00 -.683E+00 -.112E+01 -.243E-03 0.366E-03 0.362E-03 -.583E+01 -.218E+02 0.231E+03 0.548E+01 0.212E+02 -.230E+03 0.360E+00 0.683E+00 -.112E+01 -.243E-03 -.366E-03 0.362E-03 -.133E+02 0.668E+01 -.129E+03 0.133E+02 -.608E+01 0.131E+03 0.494E-01 -.587E+00 -.196E+01 0.106E-03 0.860E-04 0.545E-03 -.133E+02 -.668E+01 -.129E+03 0.133E+02 0.608E+01 0.131E+03 0.494E-01 0.587E+00 -.196E+01 0.106E-03 -.860E-04 0.545E-03 0.105E+02 -.207E-12 -.154E+03 -.109E+02 -.249E-12 0.155E+03 0.332E+00 0.000E+00 -.143E+01 -.518E-03 0.123E-12 0.316E-03 0.467E+01 -.576E-12 -.138E+03 -.445E+01 -.185E-12 0.139E+03 -.229E+00 0.000E+00 -.131E+01 0.338E-03 0.155E-12 0.691E-03 -.772E+00 0.181E+02 -.153E+03 0.464E+00 -.181E+02 0.154E+03 0.310E+00 -.721E-01 -.186E+01 -.227E-03 -.222E-04 0.537E-03 -.772E+00 -.181E+02 -.153E+03 0.464E+00 0.181E+02 0.154E+03 0.310E+00 0.721E-01 -.186E+01 -.227E-03 0.222E-04 0.537E-03 0.623E+01 0.264E+02 0.807E+02 -.648E+01 -.284E+02 -.765E+02 0.263E+00 0.206E+01 -.422E+01 -.239E-02 -.216E-02 -.190E-04 0.623E+01 -.264E+02 0.807E+02 -.648E+01 0.284E+02 -.765E+02 0.263E+00 -.206E+01 -.422E+01 -.239E-02 0.216E-02 -.190E-04 -.215E+01 0.126E+02 0.104E+03 0.345E+01 -.132E+02 -.104E+03 -.135E+01 0.577E+00 -.549E+00 0.164E-02 0.220E-02 -.368E-03 -.215E+01 -.126E+02 0.104E+03 0.345E+01 0.132E+02 -.104E+03 -.135E+01 -.577E+00 -.549E+00 0.164E-02 -.220E-02 -.368E-03 0.220E+02 0.433E+02 -.860E+03 -.202E+02 -.438E+02 0.867E+03 -.181E+01 0.489E+00 -.692E+01 -.147E-03 -.195E-02 0.662E-02 0.220E+02 -.433E+02 -.860E+03 -.202E+02 0.438E+02 0.867E+03 -.181E+01 -.489E+00 -.692E+01 -.147E-03 0.195E-02 0.662E-02 -.704E+01 0.149E+02 -.847E+03 0.781E+01 -.136E+02 0.855E+03 -.808E+00 -.129E+01 -.777E+01 0.369E-02 0.193E-02 0.293E-02 -.704E+01 -.149E+02 -.847E+03 0.781E+01 0.136E+02 0.855E+03 -.808E+00 0.129E+01 -.777E+01 0.369E-02 -.193E-02 0.293E-02 0.128E+02 0.989E-12 0.864E+03 -.127E+02 -.338E-13 -.864E+03 -.165E+00 0.000E+00 0.126E+00 0.668E-04 0.126E-11 0.167E-03 -.675E+02 -.648E-11 0.291E+03 0.676E+02 -.223E-12 -.290E+03 -.194E+00 0.000E+00 -.763E+00 -.460E-03 0.175E-11 0.323E-03 -.488E+02 -.543E+02 0.622E+03 0.492E+02 0.545E+02 -.621E+03 -.334E+00 -.249E+00 -.695E+00 0.476E-03 0.332E-03 0.504E-04 -.488E+02 0.543E+02 0.622E+03 0.492E+02 -.545E+02 -.621E+03 -.334E+00 0.249E+00 -.695E+00 0.476E-03 -.332E-03 0.504E-04 0.144E+02 -.548E-12 0.100E+04 -.139E+02 -.639E-13 -.100E+04 -.590E+00 0.000E+00 0.553E+00 0.186E-03 -.138E-11 0.437E-03 0.269E+02 0.424E-11 0.110E+04 -.274E+02 -.351E-13 -.110E+04 0.562E+00 0.000E+00 0.630E+00 -.107E-04 -.156E-11 0.579E-03 0.479E+02 -.353E+02 0.110E+04 -.484E+02 0.357E+02 -.110E+04 0.531E+00 -.401E+00 0.101E+01 0.371E-04 -.717E-03 -.234E-03 0.479E+02 0.353E+02 0.110E+04 -.484E+02 -.357E+02 -.110E+04 0.531E+00 0.401E+00 0.101E+01 0.371E-04 0.717E-03 -.234E-03 -.137E+03 -.148E+03 -.145E+03 0.162E+03 0.178E+03 0.163E+03 -.251E+02 -.297E+02 -.179E+02 0.318E-03 -.451E-03 0.291E-04 -.137E+03 0.148E+03 -.145E+03 0.162E+03 -.178E+03 0.163E+03 -.251E+02 0.297E+02 -.179E+02 0.318E-03 0.451E-03 0.291E-04 -.128E+03 0.248E+03 -.258E+02 0.155E+03 -.284E+03 0.316E+02 -.269E+02 0.360E+02 -.584E+01 -.181E-02 0.527E-03 0.436E-03 -.128E+03 -.248E+03 -.258E+02 0.155E+03 0.284E+03 0.316E+02 -.269E+02 -.360E+02 -.584E+01 -.181E-02 -.527E-03 0.436E-03 0.238E+03 0.608E+02 -.131E+03 -.280E+03 -.673E+02 0.147E+03 0.426E+02 0.645E+01 -.163E+02 -.131E-02 -.567E-03 -.161E-03 0.238E+03 -.608E+02 -.131E+03 -.280E+03 0.673E+02 0.147E+03 0.426E+02 -.645E+01 -.163E+02 -.131E-02 0.567E-03 -.161E-03 -.926E+02 -.198E+03 -.863E+02 0.107E+03 0.236E+03 0.981E+02 -.145E+02 -.379E+02 -.119E+02 -.196E-02 -.216E-02 -.432E-03 -.926E+02 0.198E+03 -.863E+02 0.107E+03 -.236E+03 0.981E+02 -.145E+02 0.379E+02 -.119E+02 -.196E-02 0.216E-02 -.432E-03 -.670E+02 0.216E+03 -.708E+02 0.756E+02 -.256E+03 0.827E+02 -.858E+01 0.397E+02 -.120E+02 0.121E-02 0.482E-02 -.284E-03 -.670E+02 -.216E+03 -.708E+02 0.756E+02 0.256E+03 0.827E+02 -.858E+01 -.397E+02 -.120E+02 0.121E-02 -.482E-02 -.284E-03 0.204E+03 -.298E+02 0.869E+01 -.242E+03 0.406E+02 -.171E+01 0.377E+02 -.108E+02 -.701E+01 0.320E-02 -.211E-04 0.301E-03 0.204E+03 0.298E+02 0.869E+01 -.242E+03 -.406E+02 -.171E+01 0.377E+02 0.108E+02 -.701E+01 0.320E-02 0.211E-04 0.301E-03 0.155E+02 -.203E+02 0.612E+03 -.208E+02 0.309E+02 -.645E+03 0.525E+01 -.106E+02 0.328E+02 -.658E-03 0.434E-03 0.353E-03 0.155E+02 0.203E+02 0.612E+03 -.208E+02 -.309E+02 -.645E+03 0.525E+01 0.106E+02 0.328E+02 -.658E-03 -.434E-03 0.353E-03 -.661E+02 0.195E+02 0.651E+03 0.738E+02 -.187E+02 -.692E+03 -.773E+01 -.778E+00 0.412E+02 0.101E-02 0.112E-02 0.257E-02 -.661E+02 -.195E+02 0.651E+03 0.738E+02 0.187E+02 -.692E+03 -.773E+01 0.778E+00 0.412E+02 0.101E-02 -.112E-02 0.257E-02 0.130E+03 0.248E-12 -.162E+03 -.941E+02 -.108E-11 0.179E+03 -.362E+02 0.000E+00 -.164E+02 -.558E-04 0.386E-12 0.100E-02 -.370E+02 0.469E+02 0.625E+03 0.588E+02 -.289E+02 -.631E+03 -.218E+02 -.180E+02 0.515E+01 -.152E-02 0.173E-02 0.252E-02 -.370E+02 -.469E+02 0.625E+03 0.588E+02 0.289E+02 -.631E+03 -.218E+02 0.180E+02 0.515E+01 -.152E-02 -.173E-02 0.252E-02 -.187E+03 -.113E+03 -.220E+03 0.209E+03 0.110E+03 0.257E+03 -.221E+02 0.262E+01 -.368E+02 0.478E-03 -.190E-02 0.716E-03 -.187E+03 0.113E+03 -.220E+03 0.209E+03 -.110E+03 0.257E+03 -.221E+02 -.262E+01 -.368E+02 0.478E-03 0.190E-02 0.716E-03 -.227E+02 0.157E+03 -.297E+03 -.514E+01 -.147E+03 0.323E+03 0.278E+02 -.906E+01 -.255E+02 -.106E-02 0.371E-02 -.451E-03 -.227E+02 -.157E+03 -.297E+03 -.514E+01 0.147E+03 0.323E+03 0.278E+02 0.906E+01 -.255E+02 -.106E-02 -.371E-02 -.451E-03 0.472E+02 0.679E+02 0.542E+03 -.568E+02 -.429E+02 -.558E+03 0.965E+01 -.250E+02 0.162E+02 -.600E-03 0.106E-02 0.656E-03 0.472E+02 -.679E+02 0.542E+03 -.568E+02 0.429E+02 -.558E+03 0.965E+01 0.250E+02 0.162E+02 -.600E-03 -.106E-02 0.656E-03 0.736E+02 -.250E+03 -.655E+03 -.843E+02 0.284E+03 0.644E+03 0.108E+02 -.348E+02 0.111E+02 0.114E-02 0.607E-05 0.375E-02 0.736E+02 0.250E+03 -.655E+03 -.843E+02 -.284E+03 0.644E+03 0.108E+02 0.348E+02 0.111E+02 0.114E-02 -.607E-05 0.375E-02 0.133E+03 0.288E+03 -.746E+03 -.149E+03 -.322E+03 0.740E+03 0.160E+02 0.334E+02 0.649E+01 -.798E-03 -.415E-03 0.186E-02 0.133E+03 -.288E+03 -.746E+03 -.149E+03 0.322E+03 0.740E+03 0.160E+02 -.334E+02 0.649E+01 -.798E-03 0.415E-03 0.186E-02 -.260E+03 0.199E+02 -.650E+03 0.296E+03 -.145E+02 0.636E+03 -.361E+02 -.549E+01 0.139E+02 -.390E-03 -.290E-03 0.297E-02 -.260E+03 -.199E+02 -.650E+03 0.296E+03 0.145E+02 0.636E+03 -.361E+02 0.549E+01 0.139E+02 -.390E-03 0.290E-03 0.297E-02 0.183E+03 -.198E+03 -.726E+03 -.204E+03 0.226E+03 0.718E+03 0.209E+02 -.279E+02 0.812E+01 -.102E-02 -.193E-02 0.287E-02 0.183E+03 0.198E+03 -.726E+03 -.204E+03 -.226E+03 0.718E+03 0.209E+02 0.279E+02 0.812E+01 -.102E-02 0.193E-02 0.287E-02 0.135E+03 0.221E+03 -.660E+03 -.152E+03 -.247E+03 0.649E+03 0.171E+02 0.263E+02 0.112E+02 0.973E-03 0.261E-02 0.452E-02 0.135E+03 -.221E+03 -.660E+03 -.152E+03 0.247E+03 0.649E+03 0.171E+02 -.263E+02 0.112E+02 0.973E-03 -.261E-02 0.452E-02 -.281E+03 0.516E+02 -.747E+03 0.320E+03 -.588E+02 0.741E+03 -.398E+02 0.720E+01 0.535E+01 0.160E-02 0.108E-02 0.267E-02 -.281E+03 -.516E+02 -.747E+03 0.320E+03 0.588E+02 0.741E+03 -.398E+02 -.720E+01 0.535E+01 0.160E-02 -.108E-02 0.267E-02 -.156E+01 0.483E+02 -.125E+04 0.632E+01 -.475E+02 0.131E+04 -.476E+01 -.898E+00 -.532E+02 0.489E-03 -.744E-03 0.495E-02 -.156E+01 -.483E+02 -.125E+04 0.632E+01 0.475E+02 0.131E+04 -.476E+01 0.898E+00 -.532E+02 0.489E-03 0.744E-03 0.495E-02 0.316E+02 0.232E+02 -.125E+04 -.385E+02 -.247E+02 0.130E+04 0.693E+01 0.147E+01 -.537E+02 0.252E-03 0.245E-03 0.116E-03 0.316E+02 -.232E+02 -.125E+04 -.385E+02 0.247E+02 0.130E+04 0.693E+01 -.147E+01 -.537E+02 0.252E-03 -.245E-03 0.116E-03 -.131E+03 0.783E-12 -.606E+03 0.100E+03 -.217E-12 0.587E+03 0.313E+02 0.000E+00 0.186E+02 -.984E-04 0.316E-12 0.158E-02 0.140E+03 -.198E-12 -.260E+03 -.105E+03 -.366E-12 0.269E+03 -.355E+02 0.000E+00 -.857E+01 -.155E-02 -.138E-12 -.179E-03 -.144E+03 0.467E-12 -.570E+03 0.113E+03 -.134E-11 0.560E+03 0.310E+02 0.000E+00 0.103E+02 0.791E-03 0.604E-12 0.283E-02 -.295E+01 -.671E+02 0.902E+03 -.526E+01 0.996E+02 -.907E+03 0.823E+01 -.325E+02 0.554E+01 -.109E-03 -.114E-02 0.670E-03 -.295E+01 0.671E+02 0.902E+03 -.526E+01 -.996E+02 -.907E+03 0.823E+01 0.325E+02 0.554E+01 -.109E-03 0.114E-02 0.670E-03 0.125E+03 -.127E+03 -.577E+03 -.124E+03 0.126E+03 0.538E+03 -.248E+00 0.101E+01 0.383E+02 -.237E-03 -.182E-03 0.135E-02 0.125E+03 0.127E+03 -.577E+03 -.124E+03 -.126E+03 0.538E+03 -.248E+00 -.101E+01 0.383E+02 -.237E-03 0.182E-03 0.135E-02 0.102E+03 0.169E+03 -.537E+03 -.109E+03 -.170E+03 0.501E+03 0.693E+01 0.110E+01 0.356E+02 -.545E-03 0.112E-02 0.212E-02 0.102E+03 -.169E+03 -.537E+03 -.109E+03 0.170E+03 0.501E+03 0.693E+01 -.110E+01 0.356E+02 -.545E-03 -.112E-02 0.212E-02 0.140E+02 0.329E+01 0.868E+03 0.737E+01 0.634E+01 -.844E+03 -.214E+02 -.961E+01 -.235E+02 0.262E-04 -.700E-03 0.928E-03 0.140E+02 -.329E+01 0.868E+03 0.737E+01 -.634E+01 -.844E+03 -.214E+02 0.961E+01 -.235E+02 0.262E-04 0.700E-03 0.928E-03 0.638E+02 -.227E-12 0.278E+03 -.408E+02 -.203E-12 -.246E+03 -.230E+02 0.000E+00 -.321E+02 0.527E-03 -.121E-11 0.841E-03 -.132E+03 -.217E-11 -.941E+03 0.135E+03 -.345E-12 0.901E+03 -.287E+01 0.000E+00 0.401E+02 0.669E-03 0.522E-12 0.239E-02 0.402E+02 -.140E-12 0.892E+02 -.419E+02 -.120E-12 -.976E+02 0.165E+01 0.000E+00 0.832E+01 -.466E-04 0.940E-13 0.104E-03 0.913E+02 0.319E-13 -.881E+02 -.985E+02 -.251E-12 0.925E+02 0.721E+01 0.000E+00 -.446E+01 -.738E-04 0.420E-13 0.157E-03 0.531E+02 0.106E+02 0.150E+03 -.588E+02 -.108E+02 -.154E+03 0.574E+01 0.206E+00 0.381E+01 -.131E-03 0.224E-03 0.306E-03 0.531E+02 -.106E+02 0.150E+03 -.588E+02 0.108E+02 -.154E+03 0.574E+01 -.206E+00 0.381E+01 -.131E-03 -.224E-03 0.306E-03 -.171E+01 0.541E+02 0.311E+02 0.155E+01 -.594E+02 -.259E+02 0.140E+00 0.531E+01 -.515E+01 -.206E-03 0.197E-03 0.359E-03 -.171E+01 -.541E+02 0.311E+02 0.155E+01 0.594E+02 -.259E+02 0.140E+00 -.531E+01 -.515E+01 -.206E-03 -.197E-03 0.359E-03 -.424E+02 -.705E+01 0.733E+02 0.452E+02 0.543E+01 -.809E+02 -.283E+01 0.166E+01 0.755E+01 0.209E-03 -.152E-03 -.582E-04 -.424E+02 0.705E+01 0.733E+02 0.452E+02 -.543E+01 -.809E+02 -.283E+01 -.166E+01 0.755E+01 0.209E-03 0.152E-03 -.582E-04 0.197E+02 -.447E+02 -.174E+02 -.268E+02 0.481E+02 0.168E+02 0.703E+01 -.341E+01 0.556E+00 0.678E-04 -.289E-03 0.610E-04 0.197E+02 0.447E+02 -.174E+02 -.268E+02 -.481E+02 0.168E+02 0.703E+01 0.341E+01 0.556E+00 0.678E-04 0.289E-03 0.610E-04 -.654E+02 0.269E+02 -.610E+02 0.734E+02 -.258E+02 0.625E+02 -.792E+01 -.108E+01 -.157E+01 -.538E-03 0.369E-03 -.630E-04 -.654E+02 -.269E+02 -.610E+02 0.734E+02 0.258E+02 0.625E+02 -.792E+01 0.108E+01 -.157E+01 -.538E-03 -.369E-03 -.630E-04 -.301E+01 0.543E+02 0.510E+02 0.203E+01 -.584E+02 -.581E+02 0.102E+01 0.414E+01 0.710E+01 -.125E-03 0.599E-03 0.191E-03 -.301E+01 -.543E+02 0.510E+02 0.203E+01 0.584E+02 -.581E+02 0.102E+01 -.414E+01 0.710E+01 -.125E-03 -.599E-03 0.191E-03 0.930E+01 0.886E+02 0.981E+02 -.944E+01 -.965E+02 -.994E+02 0.149E+00 0.786E+01 0.132E+01 -.882E-04 0.145E-03 0.124E-03 0.930E+01 -.886E+02 0.981E+02 -.944E+01 0.965E+02 -.994E+02 0.149E+00 -.786E+01 0.132E+01 -.882E-04 -.145E-03 0.124E-03 -.151E+02 0.313E+01 0.133E+02 0.186E+02 -.200E+01 -.725E+01 -.345E+01 -.116E+01 -.605E+01 -.213E-04 0.173E-03 0.884E-04 -.151E+02 -.313E+01 0.133E+02 0.186E+02 0.200E+01 -.725E+01 -.345E+01 0.116E+01 -.605E+01 -.213E-04 -.173E-03 0.884E-04 -.347E+02 0.912E-12 -.220E+03 0.355E+02 -.215E-13 0.229E+03 -.708E+00 0.000E+00 -.852E+01 -.355E-04 0.107E-12 0.595E-03 -.955E+02 -.363E-12 -.591E+02 0.103E+03 -.959E-13 0.556E+02 -.780E+01 0.000E+00 0.350E+01 -.180E-03 0.875E-13 0.328E-03 0.443E+02 -.336E-13 0.530E+02 -.470E+02 -.503E-13 -.606E+02 0.272E+01 0.000E+00 0.763E+01 -.140E-03 -.844E-13 -.131E-03 -.396E+02 0.289E-12 -.180E+03 0.407E+02 -.149E-12 0.187E+03 -.107E+01 0.000E+00 -.701E+01 0.268E-03 0.891E-13 0.127E-02 0.936E+02 0.163E-12 -.115E+03 -.100E+03 -.604E-13 0.120E+03 0.667E+01 0.000E+00 -.521E+01 -.154E-03 0.418E-13 0.160E-03 -.105E+03 -.106E-13 -.516E+02 0.112E+03 -.251E-12 0.478E+02 -.762E+01 0.000E+00 0.376E+01 0.569E-03 0.914E-13 0.260E-03 -.508E+02 0.219E+02 0.971E+02 0.559E+02 -.243E+02 -.933E+02 -.509E+01 0.237E+01 -.378E+01 0.945E-05 -.169E-03 0.997E-04 -.508E+02 -.219E+02 0.971E+02 0.559E+02 0.243E+02 -.933E+02 -.509E+01 -.237E+01 -.378E+01 0.945E-05 0.169E-03 0.997E-04 0.197E+02 0.486E+02 0.193E+03 -.218E+02 -.548E+02 -.198E+03 0.211E+01 0.609E+01 0.402E+01 -.150E-04 -.121E-03 0.638E-04 0.197E+02 -.486E+02 0.193E+03 -.218E+02 0.548E+02 -.198E+03 0.211E+01 -.609E+01 0.402E+01 -.150E-04 0.121E-03 0.638E-04 0.627E+02 -.185E+02 -.168E+03 -.694E+02 0.167E+02 0.173E+03 0.662E+01 0.182E+01 -.454E+01 0.266E-03 -.489E-05 0.324E-03 0.627E+02 0.185E+02 -.168E+03 -.694E+02 -.167E+02 0.173E+03 0.662E+01 -.182E+01 -.454E+01 0.266E-03 0.489E-05 0.324E-03 -.977E+01 -.460E+02 -.162E+03 0.156E+02 0.493E+02 0.166E+03 -.579E+01 -.337E+01 -.374E+01 -.578E-03 -.240E-03 0.194E-03 -.977E+01 0.460E+02 -.162E+03 0.156E+02 -.493E+02 0.166E+03 -.579E+01 0.337E+01 -.374E+01 -.578E-03 0.240E-03 0.194E-03 0.458E+02 0.167E+02 -.187E+03 -.505E+02 -.141E+02 0.193E+03 0.471E+01 -.262E+01 -.613E+01 -.209E-03 0.200E-03 0.647E-03 0.458E+02 -.167E+02 -.187E+03 -.505E+02 0.141E+02 0.193E+03 0.471E+01 0.262E+01 -.613E+01 -.209E-03 -.200E-03 0.647E-03 -.114E+02 0.505E+02 -.134E+03 0.170E+02 -.537E+02 0.137E+03 -.561E+01 0.319E+01 -.232E+01 -.917E-04 0.163E-03 0.577E-03 -.114E+02 -.505E+02 -.134E+03 0.170E+02 0.537E+02 0.137E+03 -.561E+01 -.319E+01 -.232E+01 -.917E-04 -.163E-03 0.577E-03 0.180E+02 0.690E+02 0.167E+03 -.194E+02 -.766E+02 -.169E+03 0.131E+01 0.754E+01 0.164E+01 0.922E-05 -.116E-03 0.126E-03 0.180E+02 -.690E+02 0.167E+03 -.194E+02 0.766E+02 -.169E+03 0.131E+01 -.754E+01 0.164E+01 0.922E-05 0.116E-03 0.126E-03 0.461E+02 -.377E+02 0.198E+03 -.505E+02 0.425E+02 -.203E+03 0.445E+01 -.489E+01 0.434E+01 0.861E-06 -.138E-03 0.115E-03 0.461E+02 0.377E+02 0.198E+03 -.505E+02 -.425E+02 -.203E+03 0.445E+01 0.489E+01 0.434E+01 0.861E-06 0.138E-03 0.115E-03 -.167E+02 0.389E-12 0.147E+03 0.195E+02 -.158E-13 -.153E+03 -.278E+01 0.000E+00 0.680E+01 -.161E-04 -.224E-12 0.335E-03 0.624E+02 -.612E-12 -.208E+03 -.698E+02 -.367E-13 0.212E+03 0.740E+01 0.000E+00 -.420E+01 0.312E-03 0.256E-13 0.322E-03 0.852E+02 -.304E-12 0.525E+02 -.934E+02 -.380E-13 -.530E+02 0.820E+01 0.000E+00 0.554E+00 0.407E-03 -.206E-12 0.279E-04 -.826E+02 0.135E-12 -.207E+03 0.892E+02 -.361E-13 0.212E+03 -.658E+01 0.000E+00 -.543E+01 -.504E-04 0.641E-13 0.112E-03 ----------------------------------------------------------------------------------------------- 0.661E+02 0.381E-10 0.133E+03 -.568E-13 -.453E-12 -.421E-11 -.661E+02 0.000E+00 -.133E+03 0.339E-02 -.420E-11 0.118E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.92935 8.02780 1.57947 0.003293 0.000000 0.004500 4.44979 8.02780 4.10916 0.003075 0.000000 -0.010882 5.59546 13.18627 4.55009 -0.001219 0.002944 -0.003842 5.59546 2.86933 4.55009 -0.001219 -0.002944 -0.003842 0.03843 0.00000 4.19970 0.000593 0.000000 0.001337 3.42156 0.00000 1.33909 -0.001196 0.000000 -0.000030 2.87677 4.95221 2.19517 0.000065 0.003747 -0.001318 2.87677 11.10339 2.19517 0.000065 -0.003747 -0.001318 8.88234 12.19330 3.26622 0.004633 -0.020872 -0.021076 8.88234 3.86230 3.26622 0.004633 0.020872 -0.021076 1.39168 12.18144 7.97514 -0.005628 0.004915 -0.002365 1.39168 3.87416 7.97514 -0.005628 -0.004915 -0.002365 8.39893 0.00000 8.22992 0.008580 0.000000 0.013565 3.47016 8.02780 8.00129 0.002071 0.000000 -0.006815 6.14209 11.81187 8.21499 0.011377 -0.006371 0.003579 6.14209 4.24373 8.21499 0.011377 0.006371 0.003579 8.52749 13.36751 6.15222 0.001198 -0.000555 0.022674 8.52749 2.68809 6.15222 0.001198 0.000555 0.022674 3.79027 10.75436 5.96486 -0.061135 -0.026183 -0.035600 3.79027 5.30124 5.96486 -0.061135 0.026183 -0.035600 8.52283 13.27978 9.88936 0.003963 0.029806 -0.080937 8.52283 2.77582 9.88936 0.003963 -0.029806 -0.080937 3.54850 10.75834 9.82957 -0.004235 -0.022357 -0.092918 3.54850 5.29726 9.82957 -0.004235 0.022357 -0.092918 1.37062 8.02780 2.80141 0.000402 0.000000 -0.000918 7.54304 8.02780 4.89061 0.001182 0.000000 0.004443 2.77766 14.11803 3.69024 -0.001234 0.000187 0.001293 2.77766 1.93757 3.69024 -0.001234 -0.000187 0.001293 6.45709 0.00000 1.98458 0.001388 0.000000 -0.002653 0.41927 0.00000 1.01560 -0.000689 0.000000 0.006112 5.69032 5.70558 1.19187 0.002528 -0.003576 -0.006692 5.69032 10.35002 1.19187 0.002528 0.003576 -0.006692 4.73399 11.69297 6.61031 0.007745 -0.006710 -0.003123 4.73399 4.36263 6.61031 0.007745 0.006710 -0.003123 9.48254 12.28573 6.43397 0.039003 -0.038779 0.000459 9.48254 3.76987 6.43397 0.039003 0.038779 0.000459 7.18539 13.07734 6.65799 -0.023193 0.005133 -0.016277 7.18539 2.97826 6.65799 -0.023193 -0.005133 -0.016277 9.04260 14.68727 6.61263 -0.009168 -0.000079 -0.030494 9.04260 1.36833 6.61263 -0.009168 0.000079 -0.030494 4.00093 9.36792 6.43744 0.008719 -0.008023 0.011852 4.00093 6.68768 6.43744 0.008719 0.008023 0.011852 2.37228 11.19598 6.21477 0.013331 0.018294 -0.007860 2.37228 4.85962 6.21477 0.013331 -0.018294 -0.007860 8.41976 13.50113 4.62323 -0.017839 0.017440 0.040690 8.41976 2.55447 4.62323 -0.017839 -0.017440 0.040690 4.03365 10.77238 4.48406 0.011941 0.023613 0.005323 4.03365 5.28322 4.48406 0.011941 -0.023613 0.005323 1.51287 8.02780 7.09611 -0.011036 0.000000 -0.006109 7.78707 10.52259 3.22738 0.001308 -0.016651 -0.005486 7.78707 5.53301 3.22738 0.001308 0.016651 -0.005486 2.09748 14.00857 7.09798 -0.004047 0.005774 0.006766 2.09748 2.04703 7.09798 -0.004047 -0.005774 0.006766 7.27778 10.15789 7.46416 -0.026120 -0.014357 0.019702 7.27778 5.89771 7.46416 -0.026120 0.014357 0.019702 0.80652 11.00148 4.01256 0.003441 -0.006729 0.001731 0.80652 5.05412 4.01256 0.003441 0.006729 0.001731 2.94221 11.99164 9.19365 0.030402 -0.002617 0.005594 2.94221 4.06396 9.19365 0.030402 0.002617 0.005594 7.74715 12.06727 9.41343 0.008447 -0.001351 0.024281 7.74715 3.98833 9.41343 0.008447 0.001351 0.024281 0.23849 13.25296 9.18569 -0.005339 -0.031925 0.023043 0.23849 2.80264 9.18569 -0.005339 0.031925 0.023043 7.76933 14.50729 9.37718 -0.009093 -0.000557 0.013662 7.76933 1.54831 9.37718 -0.009093 0.000557 0.013662 2.83456 9.56694 9.15743 0.010163 0.011172 0.010687 2.83456 6.48866 9.15743 0.010163 -0.011172 0.010687 4.98193 10.71648 9.42168 0.013510 0.014346 -0.007495 4.98193 5.33912 9.42168 0.013510 -0.014346 -0.007495 8.65006 13.31353 11.32219 0.003109 -0.009269 0.047935 8.65006 2.74207 11.32219 0.003109 0.009269 0.047935 3.36347 10.71951 11.25266 -0.007179 0.010234 0.060040 3.36347 5.33609 11.25266 -0.007179 -0.010234 0.060040 5.35901 8.02780 8.75525 -0.027720 0.000000 -0.039076 6.51977 0.00000 7.33239 -0.019280 0.000000 -0.003108 0.75448 0.00000 8.80784 0.000958 0.000000 0.028038 0.59879 2.95678 2.00339 0.003434 -0.000801 0.007591 0.59879 13.09882 2.00339 0.003434 0.000801 0.007591 5.27896 13.63972 8.75344 0.013238 0.007392 -0.012775 5.27896 2.41588 8.75344 0.013238 -0.007392 -0.012775 0.40649 10.38500 8.60155 -0.010546 0.006565 0.006942 0.40649 5.67060 8.60155 -0.010546 -0.006565 0.006942 7.30936 3.10234 2.05021 -0.010682 0.012417 0.002437 7.30936 12.95326 2.05021 -0.010682 -0.012417 0.002437 5.36426 0.00000 4.81103 -0.054006 0.000000 0.016283 1.03580 0.00000 11.39309 -0.009939 0.000000 -0.056207 1.30090 8.02780 6.15047 0.003708 0.000000 0.006631 0.67216 8.02780 7.58391 0.006467 0.000000 0.019520 6.94390 10.47499 2.67295 0.005781 -0.003786 0.004133 6.94390 5.58061 2.67295 0.005781 0.003786 0.004133 7.75270 9.79695 3.91182 0.003413 0.004452 -0.006068 7.75270 6.25865 3.91182 0.003413 -0.004452 -0.006068 2.40857 13.81978 6.19078 -0.003916 0.004799 -0.000551 2.40857 2.23582 6.19078 -0.003916 -0.004799 -0.000551 1.21008 14.43415 6.99158 -0.001661 0.006521 0.000238 1.21008 1.62145 6.99158 -0.001661 -0.006521 0.000238 8.24038 10.27577 7.62660 0.029776 0.003388 0.023477 8.24038 5.77983 7.62660 0.029776 -0.003388 0.023477 7.18110 9.67547 6.62231 0.006121 0.001877 -0.004833 7.18110 6.38013 6.62231 0.006121 -0.001877 -0.004833 0.79367 10.02838 3.85853 0.000455 -0.001362 -0.002225 0.79367 6.02722 3.85853 0.000455 0.001362 -0.002225 1.31072 11.14569 4.87922 0.003246 0.000777 -0.001603 1.31072 4.90991 4.87922 0.003246 -0.000777 -0.001603 5.46094 8.02780 9.72067 0.003705 0.000000 0.015691 6.24877 8.02780 8.37325 0.011393 0.000000 -0.017199 6.17505 0.00000 6.41447 0.003938 0.000000 0.004462 0.92358 0.00000 9.80094 -0.013898 0.000000 0.001290 5.74287 0.00000 7.91602 0.006551 0.000000 -0.003035 1.62474 0.00000 8.38342 0.002604 0.000000 -0.004818 1.35889 2.59543 2.56891 -0.005501 0.002139 -0.000832 1.35889 13.46017 2.56891 -0.005501 -0.002139 -0.000832 0.32547 2.14838 1.48739 -0.000929 -0.001839 0.000190 0.32547 13.90722 1.48739 -0.000929 0.001839 0.000190 4.50874 13.43328 9.32306 -0.016045 -0.007448 -0.004607 4.50874 2.62232 9.32306 -0.016045 0.007448 -0.004607 6.01300 14.07222 9.26702 0.006957 -0.001677 -0.007301 6.01300 1.98338 9.26702 0.006957 0.001677 -0.007301 9.45918 10.69274 9.35614 0.009703 -0.000521 -0.002683 9.45918 5.36286 9.35614 0.009703 0.000521 -0.002683 1.23488 9.92289 8.96464 0.012746 -0.004453 0.004429 1.23488 6.13271 8.96464 0.012746 0.004453 0.004429 7.12829 2.15462 1.82784 -0.003956 0.000903 0.001152 7.12829 13.90098 1.82784 -0.003956 -0.000903 0.001152 6.74502 3.69598 1.49888 0.000964 -0.005249 0.005248 6.74502 12.35962 1.49888 0.000964 0.005249 0.005248 5.71709 0.00000 3.87668 0.000940 0.000000 -0.015339 0.20614 0.00000 11.89720 -0.055910 0.000000 0.015666 4.38983 0.00000 4.72318 0.034646 0.000000 0.001741 1.76694 0.00000 12.02676 0.014073 0.000000 0.034535 ----------------------------------------------------------------------------------- total drift: -0.051253 0.000000 -0.003220 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4507515264 eV energy without entropy= -680.4507515264 energy(sigma->0) = -680.45075153 d Force = 0.2668272E-04[-0.109E-03, 0.163E-03] d Energy = 0.3639969E-04-0.972E-05 d Force = 0.1404662E+01[ 0.141E+01, 0.140E+01] d Ewald = 0.1404662E+01 0.997E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1558031E-03 (-0.6250653E-02) number of electron 559.9999984 magnetization augmentation part 34.9590434 magnetization free energy = -0.670915730495E+03 energy without entropy= -0.670915730495E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1249299E-03 (-0.1458838E-03) number of electron 559.9999984 magnetization augmentation part 34.9590991 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8530 0.8530 free energy = -0.670915855425E+03 energy without entropy= -0.670915855425E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.9094379E-05 (-0.3497921E-05) number of electron 559.9999984 magnetization augmentation part 34.9590991 magnetization free energy = -0.670915846330E+03 energy without entropy= -0.670915846330E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1055 2 -39.8163 3 -39.5937 4 -39.5937 5 -39.9148 6 -40.5861 7 -40.4987 8 -40.4987 9 -44.2074 10 -44.2074 11 -42.3776 12 -42.3776 13 -42.3272 14 -42.3794 15 -42.3230 16 -42.3230 17 -99.0641 18 -99.0641 19 -98.7487 20 -98.7487 21 -97.1112 22 -97.1112 23 -97.1899 24 -97.1899 25 -98.1826 26 -98.3758 27 -98.2029 28 -98.2029 29 -98.1026 30 -97.5065 31 -98.1394 32 -98.1394 33 -78.2997 34 -78.2997 35 -78.5159 36 -78.5159 37 -78.5040 38 -78.5040 39 -78.6785 40 -78.6785 41 -78.2917 42 -78.2917 43 -78.4255 44 -78.4255 45 -78.9696 46 -78.9696 47 -78.2717 48 -78.2717 49 -79.3688 50 -80.2972 51 -80.2972 52 -78.9110 53 -78.9110 54 -79.0318 55 -79.0318 56 -80.0024 57 -80.0024 58 -76.9907 59 -76.9907 60 -76.8996 61 -76.8996 62 -76.8297 63 -76.8297 64 -76.9919 65 -76.9919 66 -77.1642 67 -77.1642 68 -76.9094 69 -76.9094 70 -76.2046 71 -76.2046 72 -76.2685 73 -76.2685 74 -78.5522 75 -78.6197 76 -77.9823 77 -80.2160 78 -80.2160 79 -78.1563 80 -78.1563 81 -78.5145 82 -78.5145 83 -80.3608 84 -80.3608 85 -79.5649 86 -77.9586 87 -43.4328 88 -43.1958 89 -43.3049 90 -43.3049 91 -43.5441 92 -43.5441 93 -42.7792 94 -42.7792 95 -42.4155 96 -42.4155 97 -42.4725 98 -42.4725 99 -42.9106 100 -42.9106 101 -43.6472 102 -43.6472 103 -42.6719 104 -42.6719 105 -42.3714 106 -42.5325 107 -42.3285 108 -40.8794 109 -42.5600 110 -42.2762 111 -43.2298 112 -43.2298 113 -43.4071 114 -43.4071 115 -41.7743 116 -41.7743 117 -41.4206 118 -41.4206 119 -42.1231 120 -42.1231 121 -41.3620 122 -41.3620 123 -43.6687 124 -43.6687 125 -43.8026 126 -43.8026 127 -42.9053 128 -41.7708 129 -43.4370 130 -42.0468 E-fermi : -2.6471 XC(G=0): -3.8727 alpha+bet : -3.0568 Fermi energy: -2.6471482027 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8058 2.00000 2 -33.3011 2.00000 3 -33.2213 2.00000 4 -33.2212 2.00000 5 -32.6313 2.00000 6 -32.5445 2.00000 7 -32.3362 2.00000 8 -32.3358 2.00000 9 -27.4957 2.00000 10 -27.4882 2.00000 11 -27.1132 2.00000 12 -27.1059 2.00000 13 -25.5479 2.00000 14 -25.5416 2.00000 15 -25.4602 2.00000 16 -25.4547 2.00000 17 -24.9957 2.00000 18 -24.9939 2.00000 19 -24.7897 2.00000 20 -24.7869 2.00000 21 -24.7576 2.00000 22 -24.7557 2.00000 23 -24.5214 2.00000 24 -24.5197 2.00000 25 -24.2361 2.00000 26 -24.0864 2.00000 27 -23.7350 2.00000 28 -23.7077 2.00000 29 -23.7055 2.00000 30 -23.6898 2.00000 31 -23.3849 2.00000 32 -23.3403 2.00000 33 -23.3259 2.00000 34 -23.2938 2.00000 35 -23.2868 2.00000 36 -23.2763 2.00000 37 -23.1885 2.00000 38 -23.1742 2.00000 39 -23.0773 2.00000 40 -23.0711 2.00000 41 -23.0359 2.00000 42 -22.9833 2.00000 43 -22.9162 2.00000 44 -22.8991 2.00000 45 -22.8561 2.00000 46 -22.7766 2.00000 47 -22.7737 2.00000 48 -22.7599 2.00000 49 -22.7555 2.00000 50 -22.4261 2.00000 51 -21.4667 2.00000 52 -21.4579 2.00000 53 -21.4000 2.00000 54 -21.3963 2.00000 55 -21.3528 2.00000 56 -21.3411 2.00000 57 -21.3141 2.00000 58 -21.2917 2.00000 59 -21.2757 2.00000 60 -21.2646 2.00000 61 -21.2558 2.00000 62 -21.2359 2.00000 63 -18.0111 2.00000 64 -17.9044 2.00000 65 -17.8363 2.00000 66 -17.7932 2.00000 67 -17.7790 2.00000 68 -17.6812 2.00000 69 -17.6675 2.00000 70 -17.3160 2.00000 71 -17.2468 2.00000 72 -17.1751 2.00000 73 -17.1549 2.00000 74 -16.8301 2.00000 75 -16.7850 2.00000 76 -16.7643 2.00000 77 -16.7387 2.00000 78 -16.7240 2.00000 79 -16.7154 2.00000 80 -16.6493 2.00000 81 -16.6477 2.00000 82 -16.5383 2.00000 83 -16.1581 2.00000 84 -16.1487 2.00000 85 -16.0820 2.00000 86 -16.0605 2.00000 87 -16.0451 2.00000 88 -16.0254 2.00000 89 -15.8979 2.00000 90 -15.8811 2.00000 91 -15.8591 2.00000 92 -15.8523 2.00000 93 -15.8388 2.00000 94 -15.8334 2.00000 95 -13.4618 2.00000 96 -13.3054 2.00000 97 -13.1961 2.00000 98 -13.1137 2.00000 99 -12.9976 2.00000 100 -12.8292 2.00000 101 -12.6504 2.00000 102 -12.5509 2.00000 103 -12.4133 2.00000 104 -12.3631 2.00000 105 -12.2401 2.00000 106 -12.2324 2.00000 107 -12.1550 2.00000 108 -12.0278 2.00000 109 -11.8493 2.00000 110 -11.8372 2.00000 111 -11.7234 2.00000 112 -11.6510 2.00000 113 -11.6502 2.00000 114 -11.5956 2.00000 115 -11.5379 2.00000 116 -11.3533 2.00000 117 -11.3128 2.00000 118 -11.1895 2.00000 119 -11.0856 2.00000 120 -11.0165 2.00000 121 -10.9561 2.00000 122 -10.9466 2.00000 123 -10.8806 2.00000 124 -10.8357 2.00000 125 -10.7443 2.00000 126 -10.7421 2.00000 127 -10.7008 2.00000 128 -10.6549 2.00000 129 -10.5937 2.00000 130 -10.5893 2.00000 131 -10.4925 2.00000 132 -10.4233 2.00000 133 -10.3927 2.00000 134 -10.2168 2.00000 135 -10.1816 2.00000 136 -10.1006 2.00000 137 -10.0855 2.00000 138 -10.0550 2.00000 139 -9.9633 2.00000 140 -9.9525 2.00000 141 -9.6969 2.00000 142 -9.6569 2.00000 143 -9.5183 2.00000 144 -9.4261 2.00000 145 -9.3668 2.00000 146 -9.3660 2.00000 147 -9.3534 2.00000 148 -9.2655 2.00000 149 -9.2235 2.00000 150 -8.9678 2.00000 151 -8.9555 2.00000 152 -8.8988 2.00000 153 -8.8858 2.00000 154 -8.6851 2.00000 155 -8.4069 2.00000 156 -8.3702 2.00000 157 -8.3622 2.00000 158 -8.3123 2.00000 159 -8.2117 2.00000 160 -8.1508 2.00000 161 -8.0387 2.00000 162 -8.0020 2.00000 163 -7.9547 2.00000 164 -7.8899 2.00000 165 -7.8857 2.00000 166 -7.8289 2.00000 167 -7.8042 2.00000 168 -7.7694 2.00000 169 -7.7285 2.00000 170 -7.6504 2.00000 171 -7.6439 2.00000 172 -7.5740 2.00000 173 -7.4987 2.00000 174 -7.4539 2.00000 175 -7.4471 2.00000 176 -7.3355 2.00000 177 -7.3253 2.00000 178 -7.2855 2.00000 179 -7.2832 2.00000 180 -7.2449 2.00000 181 -7.2144 2.00000 182 -7.2056 2.00000 183 -7.1715 2.00000 184 -7.1037 2.00000 185 -7.0815 2.00000 186 -7.0657 2.00000 187 -6.9913 2.00000 188 -6.9752 2.00000 189 -6.9313 2.00000 190 -6.9141 2.00000 191 -6.9060 2.00000 192 -6.8390 2.00000 193 -6.7641 2.00000 194 -6.7197 2.00000 195 -6.6952 2.00000 196 -6.6599 2.00000 197 -6.6238 2.00000 198 -6.5511 2.00000 199 -6.4428 2.00000 200 -6.4219 2.00000 201 -6.4117 2.00000 202 -6.3473 2.00000 203 -6.2317 2.00000 204 -6.2311 2.00000 205 -6.2119 2.00000 206 -6.1295 2.00000 207 -6.1276 2.00000 208 -6.0940 2.00000 209 -6.0816 2.00000 210 -6.0716 2.00000 211 -6.0464 2.00000 212 -6.0331 2.00000 213 -6.0225 2.00000 214 -6.0060 2.00000 215 -6.0042 2.00000 216 -5.9854 2.00000 217 -5.9604 2.00000 218 -5.9393 2.00000 219 -5.9252 2.00000 220 -5.8923 2.00000 221 -5.8874 2.00000 222 -5.8748 2.00000 223 -5.8242 2.00000 224 -5.8215 2.00000 225 -5.7920 2.00000 226 -5.7773 2.00000 227 -5.7724 2.00000 228 -5.7209 2.00000 229 -5.7073 2.00000 230 -5.6811 2.00000 231 -5.6544 2.00000 232 -5.6420 2.00000 233 -5.6259 2.00000 234 -5.5263 2.00000 235 -5.5002 2.00000 236 -5.4667 2.00000 237 -5.3860 2.00000 238 -5.3072 2.00000 239 -5.2839 2.00000 240 -5.2545 2.00000 241 -5.2005 2.00000 242 -5.1688 2.00000 243 -5.1406 2.00000 244 -5.1385 2.00000 245 -5.1260 2.00000 246 -5.0939 2.00000 247 -5.0881 2.00000 248 -5.0766 2.00000 249 -5.0546 2.00000 250 -5.0388 2.00000 251 -5.0169 2.00000 252 -5.0068 2.00000 253 -4.9896 2.00000 254 -4.9827 2.00000 255 -4.9533 2.00000 256 -4.9101 2.00000 257 -4.8796 2.00000 258 -4.8315 2.00000 259 -4.8086 2.00000 260 -4.8046 2.00000 261 -4.7859 2.00000 262 -4.7442 2.00000 263 -4.7358 2.00000 264 -4.7116 2.00000 265 -4.6859 2.00000 266 -4.5801 2.00000 267 -4.4719 2.00000 268 -4.3694 2.00000 269 -3.8786 2.00000 270 -3.7053 2.00000 271 -3.6110 2.00000 272 -3.4683 2.00000 273 -3.1250 2.00000 274 -3.0747 2.00000 275 -3.0711 2.00000 276 -3.0421 2.00000 277 -3.0347 2.00000 278 -2.9540 2.00000 279 -2.9237 2.00000 280 -2.9079 2.00000 281 -0.5662 0.00000 282 0.2184 0.00000 283 0.2554 0.00000 284 0.7047 0.00000 285 1.1267 0.00000 286 1.1701 0.00000 287 1.1988 0.00000 288 1.3571 0.00000 289 1.4630 0.00000 290 1.5572 0.00000 291 1.7215 0.00000 292 1.7554 0.00000 293 1.8105 0.00000 294 1.8555 0.00000 295 1.9761 0.00000 296 2.0325 0.00000 297 2.0837 0.00000 298 2.1827 0.00000 299 2.2381 0.00000 300 2.2487 0.00000 301 2.3373 0.00000 302 2.3825 0.00000 303 2.4415 0.00000 304 2.4690 0.00000 305 2.5743 0.00000 306 2.6368 0.00000 307 2.7076 0.00000 308 2.7800 0.00000 309 2.7926 0.00000 310 2.8127 0.00000 311 2.8524 0.00000 312 2.8646 0.00000 313 2.9087 0.00000 314 2.9663 0.00000 315 3.0484 0.00000 316 3.0596 0.00000 317 3.1379 0.00000 318 3.1624 0.00000 319 3.1722 0.00000 320 3.1991 0.00000 321 3.2843 0.00000 322 3.2865 0.00000 323 3.3400 0.00000 324 3.3770 0.00000 325 3.4310 0.00000 326 3.4313 0.00000 327 3.4968 0.00000 328 3.5039 0.00000 329 3.5608 0.00000 330 3.5625 0.00000 331 3.6158 0.00000 332 3.6644 0.00000 333 3.6663 0.00000 334 3.7157 0.00000 335 3.7262 0.00000 336 3.7501 0.00000 337 3.7853 0.00000 338 3.8189 0.00000 339 3.8711 0.00000 340 3.8935 0.00000 341 3.9222 0.00000 342 3.9345 0.00000 343 3.9925 0.00000 344 4.0143 0.00000 345 4.0289 0.00000 346 4.0537 0.00000 347 4.0564 0.00000 348 4.0938 0.00000 349 4.1142 0.00000 350 4.1274 0.00000 351 4.1848 0.00000 352 4.1964 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8058 2.00000 2 -33.3011 2.00000 3 -33.2213 2.00000 4 -33.2212 2.00000 5 -32.6313 2.00000 6 -32.5445 2.00000 7 -32.3362 2.00000 8 -32.3358 2.00000 9 -27.4956 2.00000 10 -27.4881 2.00000 11 -27.1134 2.00000 12 -27.1060 2.00000 13 -25.5470 2.00000 14 -25.5406 2.00000 15 -25.4612 2.00000 16 -25.4557 2.00000 17 -24.9958 2.00000 18 -24.9940 2.00000 19 -24.7898 2.00000 20 -24.7869 2.00000 21 -24.7577 2.00000 22 -24.7558 2.00000 23 -24.5211 2.00000 24 -24.5193 2.00000 25 -24.2361 2.00000 26 -24.0865 2.00000 27 -23.7338 2.00000 28 -23.7082 2.00000 29 -23.7066 2.00000 30 -23.6921 2.00000 31 -23.3842 2.00000 32 -23.3389 2.00000 33 -23.3235 2.00000 34 -23.2943 2.00000 35 -23.2845 2.00000 36 -23.2779 2.00000 37 -23.1888 2.00000 38 -23.1745 2.00000 39 -23.0749 2.00000 40 -23.0696 2.00000 41 -23.0359 2.00000 42 -22.9846 2.00000 43 -22.9189 2.00000 44 -22.9009 2.00000 45 -22.8560 2.00000 46 -22.7761 2.00000 47 -22.7732 2.00000 48 -22.7606 2.00000 49 -22.7564 2.00000 50 -22.4261 2.00000 51 -21.4631 2.00000 52 -21.4545 2.00000 53 -21.3899 2.00000 54 -21.3892 2.00000 55 -21.3559 2.00000 56 -21.3431 2.00000 57 -21.3225 2.00000 58 -21.2974 2.00000 59 -21.2771 2.00000 60 -21.2662 2.00000 61 -21.2567 2.00000 62 -21.2372 2.00000 63 -18.0145 2.00000 64 -17.9044 2.00000 65 -17.8365 2.00000 66 -17.7868 2.00000 67 -17.7794 2.00000 68 -17.6902 2.00000 69 -17.6750 2.00000 70 -17.3155 2.00000 71 -17.2465 2.00000 72 -17.1538 2.00000 73 -17.1438 2.00000 74 -16.8301 2.00000 75 -16.7847 2.00000 76 -16.7643 2.00000 77 -16.7381 2.00000 78 -16.7241 2.00000 79 -16.7170 2.00000 80 -16.6481 2.00000 81 -16.6471 2.00000 82 -16.5589 2.00000 83 -16.1571 2.00000 84 -16.1495 2.00000 85 -16.0822 2.00000 86 -16.0620 2.00000 87 -16.0458 2.00000 88 -16.0253 2.00000 89 -15.8970 2.00000 90 -15.8815 2.00000 91 -15.8591 2.00000 92 -15.8505 2.00000 93 -15.8394 2.00000 94 -15.8335 2.00000 95 -13.4126 2.00000 96 -13.2556 2.00000 97 -13.1847 2.00000 98 -13.1194 2.00000 99 -13.0563 2.00000 100 -12.9132 2.00000 101 -12.6467 2.00000 102 -12.5506 2.00000 103 -12.4101 2.00000 104 -12.3612 2.00000 105 -12.2403 2.00000 106 -12.2314 2.00000 107 -12.1561 2.00000 108 -12.0256 2.00000 109 -11.8692 2.00000 110 -11.8651 2.00000 111 -11.7406 2.00000 112 -11.6441 2.00000 113 -11.6182 2.00000 114 -11.5271 2.00000 115 -11.5221 2.00000 116 -11.3496 2.00000 117 -11.3222 2.00000 118 -11.2118 2.00000 119 -11.0936 2.00000 120 -11.0534 2.00000 121 -10.9219 2.00000 122 -10.8936 2.00000 123 -10.8844 2.00000 124 -10.8354 2.00000 125 -10.7995 2.00000 126 -10.7960 2.00000 127 -10.7393 2.00000 128 -10.6544 2.00000 129 -10.5840 2.00000 130 -10.5637 2.00000 131 -10.4373 2.00000 132 -10.4278 2.00000 133 -10.3733 2.00000 134 -10.1880 2.00000 135 -10.1717 2.00000 136 -10.0943 2.00000 137 -10.0929 2.00000 138 -10.0586 2.00000 139 -9.9772 2.00000 140 -9.9481 2.00000 141 -9.7160 2.00000 142 -9.6786 2.00000 143 -9.5307 2.00000 144 -9.4297 2.00000 145 -9.4006 2.00000 146 -9.3589 2.00000 147 -9.2990 2.00000 148 -9.2663 2.00000 149 -9.1117 2.00000 150 -9.0403 2.00000 151 -8.9621 2.00000 152 -8.9328 2.00000 153 -8.8841 2.00000 154 -8.6602 2.00000 155 -8.4571 2.00000 156 -8.4081 2.00000 157 -8.3694 2.00000 158 -8.2890 2.00000 159 -8.2041 2.00000 160 -8.1448 2.00000 161 -7.9872 2.00000 162 -7.9821 2.00000 163 -7.9482 2.00000 164 -7.9398 2.00000 165 -7.9072 2.00000 166 -7.8318 2.00000 167 -7.7700 2.00000 168 -7.7626 2.00000 169 -7.7236 2.00000 170 -7.6377 2.00000 171 -7.6275 2.00000 172 -7.5617 2.00000 173 -7.4989 2.00000 174 -7.4770 2.00000 175 -7.4705 2.00000 176 -7.4115 2.00000 177 -7.3945 2.00000 178 -7.2802 2.00000 179 -7.2240 2.00000 180 -7.2069 2.00000 181 -7.1780 2.00000 182 -7.1637 2.00000 183 -7.1146 2.00000 184 -7.0829 2.00000 185 -7.0674 2.00000 186 -7.0392 2.00000 187 -7.0206 2.00000 188 -6.9488 2.00000 189 -6.9464 2.00000 190 -6.8999 2.00000 191 -6.8991 2.00000 192 -6.8192 2.00000 193 -6.8172 2.00000 194 -6.7282 2.00000 195 -6.7266 2.00000 196 -6.7069 2.00000 197 -6.6651 2.00000 198 -6.5503 2.00000 199 -6.4597 2.00000 200 -6.3916 2.00000 201 -6.3407 2.00000 202 -6.3151 2.00000 203 -6.2653 2.00000 204 -6.2316 2.00000 205 -6.1972 2.00000 206 -6.1503 2.00000 207 -6.1185 2.00000 208 -6.0977 2.00000 209 -6.0601 2.00000 210 -6.0405 2.00000 211 -6.0383 2.00000 212 -6.0360 2.00000 213 -6.0237 2.00000 214 -6.0117 2.00000 215 -5.9977 2.00000 216 -5.9858 2.00000 217 -5.9699 2.00000 218 -5.9678 2.00000 219 -5.9393 2.00000 220 -5.9181 2.00000 221 -5.8699 2.00000 222 -5.8551 2.00000 223 -5.8540 2.00000 224 -5.8209 2.00000 225 -5.7944 2.00000 226 -5.7744 2.00000 227 -5.7668 2.00000 228 -5.7603 2.00000 229 -5.7239 2.00000 230 -5.6864 2.00000 231 -5.6710 2.00000 232 -5.6466 2.00000 233 -5.6001 2.00000 234 -5.4839 2.00000 235 -5.4660 2.00000 236 -5.4626 2.00000 237 -5.3748 2.00000 238 -5.3310 2.00000 239 -5.2738 2.00000 240 -5.2655 2.00000 241 -5.1775 2.00000 242 -5.1654 2.00000 243 -5.1647 2.00000 244 -5.1483 2.00000 245 -5.1419 2.00000 246 -5.1128 2.00000 247 -5.1102 2.00000 248 -5.1001 2.00000 249 -5.0751 2.00000 250 -5.0490 2.00000 251 -5.0389 2.00000 252 -5.0042 2.00000 253 -5.0026 2.00000 254 -4.9576 2.00000 255 -4.9059 2.00000 256 -4.8983 2.00000 257 -4.8867 2.00000 258 -4.8740 2.00000 259 -4.8203 2.00000 260 -4.8108 2.00000 261 -4.7974 2.00000 262 -4.7451 2.00000 263 -4.7450 2.00000 264 -4.7124 2.00000 265 -4.6921 2.00000 266 -4.5798 2.00000 267 -4.4717 2.00000 268 -4.3716 2.00000 269 -3.8212 2.00000 270 -3.6615 2.00000 271 -3.6545 2.00000 272 -3.5189 2.00000 273 -3.1287 2.00000 274 -3.0831 2.00000 275 -3.0657 2.00000 276 -3.0504 2.00000 277 -3.0057 2.00000 278 -2.9429 2.00000 279 -2.9390 2.00000 280 -2.9214 2.00000 281 -0.0744 0.00000 282 -0.0409 0.00000 283 0.5459 0.00000 284 0.7130 0.00000 285 0.7444 0.00000 286 0.9042 0.00000 287 0.9408 0.00000 288 1.2248 0.00000 289 1.6087 0.00000 290 1.7103 0.00000 291 1.7189 0.00000 292 1.7782 0.00000 293 1.8655 0.00000 294 1.8816 0.00000 295 1.9680 0.00000 296 2.0773 0.00000 297 2.1111 0.00000 298 2.1418 0.00000 299 2.2216 0.00000 300 2.3478 0.00000 301 2.3793 0.00000 302 2.4248 0.00000 303 2.5178 0.00000 304 2.5375 0.00000 305 2.5939 0.00000 306 2.6401 0.00000 307 2.6816 0.00000 308 2.6853 0.00000 309 2.7658 0.00000 310 2.7921 0.00000 311 2.8305 0.00000 312 2.8949 0.00000 313 2.9131 0.00000 314 2.9947 0.00000 315 3.0283 0.00000 316 3.1096 0.00000 317 3.1648 0.00000 318 3.1761 0.00000 319 3.2181 0.00000 320 3.2256 0.00000 321 3.2449 0.00000 322 3.2693 0.00000 323 3.2750 0.00000 324 3.3602 0.00000 325 3.3868 0.00000 326 3.4164 0.00000 327 3.4519 0.00000 328 3.4710 0.00000 329 3.5425 0.00000 330 3.5794 0.00000 331 3.6101 0.00000 332 3.6508 0.00000 333 3.6757 0.00000 334 3.7327 0.00000 335 3.7544 0.00000 336 3.7558 0.00000 337 3.7715 0.00000 338 3.8005 0.00000 339 3.8059 0.00000 340 3.8214 0.00000 341 3.8728 0.00000 342 3.8954 0.00000 343 3.9101 0.00000 344 3.9179 0.00000 345 3.9643 0.00000 346 4.0481 0.00000 347 4.0551 0.00000 348 4.0934 0.00000 349 4.1081 0.00000 350 4.1251 0.00000 351 4.1579 0.00000 352 4.1697 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.522 -1.096 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.096 -1.335 0.000 0.003 -0.002 0.000 0.003 -0.002 0.000 0.000 -18.264 -0.000 0.000 -17.965 -0.000 0.000 0.001 0.003 -0.000 -18.269 0.007 -0.000 -17.969 0.007 -0.001 -0.002 0.000 0.007 -18.261 0.000 0.007 -17.962 0.000 0.000 -17.965 -0.000 0.000 -17.663 -0.000 0.000 0.001 0.003 -0.000 -17.969 0.007 -0.000 -17.667 0.006 -0.001 -0.002 0.000 0.007 -17.962 0.000 0.006 -17.660 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.000 -0.000 0.002 0.000 0.000 0.002 0.000 0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.005 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.023 0.000 -0.047 0.023 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.197 0.000 -0.223 0.098 0.000 0.190 -0.083 0.000 0.000 -0.008 0.007 0.001 0.000 0.000 3.117 0.000 0.000 -1.109 0.000 0.000 0.058 -0.034 0.000 0.000 0.000 0.047 -0.223 0.000 2.638 0.358 0.000 -0.687 -0.287 0.000 0.000 -0.043 0.007 0.005 -0.023 0.098 0.000 0.358 3.163 0.000 -0.287 -1.132 0.000 0.000 -0.015 -0.025 -0.026 0.000 0.000 -1.109 0.000 0.000 1.112 0.000 0.000 -0.050 0.027 0.000 0.000 0.000 -0.047 0.190 0.000 -0.687 -0.287 0.000 0.745 0.219 0.000 0.000 0.034 -0.005 -0.005 0.023 -0.083 0.000 -0.287 -1.132 0.000 0.219 1.111 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.058 0.000 0.000 -0.050 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.034 0.000 0.000 0.027 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.043 -0.015 0.000 0.034 0.012 0.000 0.000 0.005 -0.001 -0.000 -0.004 0.007 0.000 0.007 -0.025 0.000 -0.005 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.005 -0.026 0.000 -0.005 0.025 0.000 0.000 -0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130404 Edisp (eV): -9.53534 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127593.73641126867.49158************ 0.00000 -0.00000 701.13597 Hartree136594.78160136560.04401************ 0.00000 -0.00000 438.61134 E(xc) -2505.55066 -2509.39443 -2506.61548 0.00000 -0.00000 2.12371 Local ************************255019.21289 0.00000 0.00000 -1092.20020 n-local -683.16097 -691.81734 -680.58052 0.00000 0.00000 -2.85115 augment 154.24509 169.92172 156.21998 0.00000 0.00000 -2.50189 Kinetic 10153.28095 10372.97531 10182.51045 -0.00001 0.00000 -44.56459 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.71195 -11.23858 -8.36825 0.00000 -0.00000 0.43070 ------------------------------------------------------------------------------------- Total -5.48054 -5.77200 -3.40292 0.00000 0.00000 0.18389 in kB -2.27831 -2.39947 -1.41463 0.00000 0.00000 0.07645 external pressure = -2.03 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.613E+02 0.524E-11 0.133E+04 0.607E+02 0.316E-12 -.133E+04 0.637E+00 0.000E+00 -.134E+01 -.241E-02 -.361E-11 -.302E-03 -.476E+02 -.382E-12 0.869E+03 0.472E+02 0.533E-12 -.865E+03 0.418E+00 0.000E+00 -.317E+01 0.778E-03 -.217E-11 0.216E-02 0.888E+02 -.631E+02 0.676E+03 -.890E+02 0.627E+02 -.673E+03 0.113E+00 0.333E+00 -.248E+01 0.234E-02 0.375E-03 0.302E-02 0.888E+02 0.631E+02 0.676E+03 -.890E+02 -.627E+02 -.673E+03 0.113E+00 -.333E+00 -.248E+01 0.234E-02 -.375E-03 0.302E-02 -.874E+02 -.439E-12 0.775E+03 0.870E+02 -.778E-12 -.775E+03 0.385E+00 0.000E+00 -.631E+00 -.376E-02 0.102E-11 0.329E-02 -.596E+02 -.326E-12 0.135E+04 0.583E+02 -.252E-12 -.134E+04 0.128E+01 0.000E+00 -.251E+01 0.552E-03 -.532E-13 0.178E-02 -.573E+01 -.481E+02 0.135E+04 0.685E+01 0.485E+02 -.135E+04 -.103E+01 -.405E+00 -.304E+01 0.184E-02 -.241E-02 0.754E-03 -.573E+01 0.481E+02 0.135E+04 0.685E+01 -.485E+02 -.135E+04 -.103E+01 0.405E+00 -.304E+01 0.184E-02 0.241E-02 0.754E-03 -.582E+01 0.218E+02 0.231E+03 0.548E+01 -.211E+02 -.230E+03 0.359E+00 -.678E+00 -.112E+01 -.351E-03 0.901E-03 0.889E-03 -.582E+01 -.218E+02 0.231E+03 0.548E+01 0.211E+02 -.230E+03 0.359E+00 0.678E+00 -.112E+01 -.351E-03 -.901E-03 0.889E-03 -.133E+02 0.665E+01 -.129E+03 0.133E+02 -.606E+01 0.131E+03 0.520E-01 -.586E+00 -.196E+01 -.230E-03 0.608E-03 0.168E-03 -.133E+02 -.665E+01 -.129E+03 0.133E+02 0.606E+01 0.131E+03 0.520E-01 0.586E+00 -.196E+01 -.230E-03 -.608E-03 0.168E-03 0.105E+02 -.863E-14 -.154E+03 -.109E+02 -.384E-12 0.155E+03 0.333E+00 0.000E+00 -.144E+01 -.242E-03 -.157E-12 -.117E-02 0.467E+01 -.114E-11 -.138E+03 -.445E+01 0.197E-12 0.139E+03 -.229E+00 0.000E+00 -.132E+01 -.675E-03 -.823E-13 0.181E-03 -.790E+00 0.181E+02 -.153E+03 0.480E+00 -.181E+02 0.154E+03 0.312E+00 -.730E-01 -.187E+01 0.419E-03 0.962E-03 -.133E-02 -.790E+00 -.181E+02 -.153E+03 0.480E+00 0.181E+02 0.154E+03 0.312E+00 0.730E-01 -.187E+01 0.419E-03 -.962E-03 -.133E-02 0.617E+01 0.264E+02 0.806E+02 -.643E+01 -.285E+02 -.765E+02 0.270E+00 0.204E+01 -.422E+01 0.434E-03 0.252E-02 0.375E-03 0.617E+01 -.264E+02 0.806E+02 -.643E+01 0.285E+02 -.765E+02 0.270E+00 -.204E+01 -.422E+01 0.434E-03 -.252E-02 0.375E-03 -.219E+01 0.125E+02 0.104E+03 0.349E+01 -.131E+02 -.104E+03 -.135E+01 0.585E+00 -.545E+00 0.208E-02 0.977E-03 0.211E-02 -.219E+01 -.125E+02 0.104E+03 0.349E+01 0.131E+02 -.104E+03 -.135E+01 -.585E+00 -.545E+00 0.208E-02 -.977E-03 0.211E-02 0.220E+02 0.433E+02 -.860E+03 -.202E+02 -.438E+02 0.867E+03 -.181E+01 0.490E+00 -.690E+01 0.155E-02 0.201E-02 -.503E-02 0.220E+02 -.433E+02 -.860E+03 -.202E+02 0.438E+02 0.867E+03 -.181E+01 -.490E+00 -.690E+01 0.155E-02 -.201E-02 -.503E-02 -.701E+01 0.149E+02 -.847E+03 0.778E+01 -.137E+02 0.855E+03 -.803E+00 -.129E+01 -.776E+01 -.723E-02 -.137E-03 0.343E-02 -.701E+01 -.149E+02 -.847E+03 0.778E+01 0.137E+02 0.855E+03 -.803E+00 0.129E+01 -.776E+01 -.723E-02 0.137E-03 0.343E-02 0.128E+02 0.636E-12 0.864E+03 -.127E+02 0.255E-12 -.864E+03 -.164E+00 0.000E+00 0.127E+00 0.249E-02 -.143E-11 0.237E-02 -.674E+02 0.564E-11 0.290E+03 0.676E+02 -.932E-12 -.290E+03 -.195E+00 0.000E+00 -.763E+00 -.252E-02 -.116E-11 0.821E-03 -.488E+02 -.543E+02 0.622E+03 0.492E+02 0.545E+02 -.621E+03 -.333E+00 -.249E+00 -.695E+00 0.176E-02 0.111E-02 0.569E-03 -.488E+02 0.543E+02 0.622E+03 0.492E+02 -.545E+02 -.621E+03 -.333E+00 0.249E+00 -.695E+00 0.176E-02 -.111E-02 0.569E-03 0.144E+02 -.567E-12 0.100E+04 -.139E+02 -.330E-12 -.100E+04 -.592E+00 0.000E+00 0.557E+00 -.162E-02 -.195E-11 0.665E-02 0.269E+02 0.108E-11 0.110E+04 -.274E+02 -.190E-12 -.110E+04 0.562E+00 0.000E+00 0.628E+00 0.514E-03 -.473E-12 -.177E-02 0.479E+02 -.353E+02 0.110E+04 -.484E+02 0.356E+02 -.110E+04 0.528E+00 -.401E+00 0.102E+01 -.364E-02 -.448E-03 0.738E-02 0.479E+02 0.353E+02 0.110E+04 -.484E+02 -.356E+02 -.110E+04 0.528E+00 0.401E+00 0.102E+01 -.364E-02 0.448E-03 0.738E-02 -.137E+03 -.148E+03 -.145E+03 0.162E+03 0.178E+03 0.163E+03 -.251E+02 -.297E+02 -.179E+02 0.886E-02 0.421E-02 0.433E-02 -.137E+03 0.148E+03 -.145E+03 0.162E+03 -.178E+03 0.163E+03 -.251E+02 0.297E+02 -.179E+02 0.886E-02 -.421E-02 0.433E-02 -.128E+03 0.248E+03 -.258E+02 0.155E+03 -.284E+03 0.316E+02 -.269E+02 0.360E+02 -.583E+01 -.456E-02 0.129E-01 0.307E-03 -.128E+03 -.248E+03 -.258E+02 0.155E+03 0.284E+03 0.316E+02 -.269E+02 -.360E+02 -.583E+01 -.456E-02 -.129E-01 0.307E-03 0.238E+03 0.608E+02 -.131E+03 -.280E+03 -.673E+02 0.147E+03 0.426E+02 0.644E+01 -.163E+02 0.211E-02 0.290E-02 -.802E-02 0.238E+03 -.608E+02 -.131E+03 -.280E+03 0.673E+02 0.147E+03 0.426E+02 -.644E+01 -.163E+02 0.211E-02 -.290E-02 -.802E-02 -.926E+02 -.198E+03 -.862E+02 0.107E+03 0.236E+03 0.980E+02 -.145E+02 -.379E+02 -.119E+02 -.807E-03 0.642E-02 0.561E-02 -.926E+02 0.198E+03 -.862E+02 0.107E+03 -.236E+03 0.980E+02 -.145E+02 0.379E+02 -.119E+02 -.807E-03 -.642E-02 0.561E-02 -.669E+02 0.216E+03 -.707E+02 0.755E+02 -.256E+03 0.826E+02 -.857E+01 0.398E+02 -.120E+02 0.134E-01 -.392E-02 0.116E-01 -.669E+02 -.216E+03 -.707E+02 0.755E+02 0.256E+03 0.826E+02 -.857E+01 -.398E+02 -.120E+02 0.134E-01 0.392E-02 0.116E-01 0.204E+03 -.299E+02 0.868E+01 -.242E+03 0.408E+02 -.170E+01 0.377E+02 -.108E+02 -.702E+01 -.654E-02 -.129E-02 0.377E-02 0.204E+03 0.299E+02 0.868E+01 -.242E+03 -.408E+02 -.170E+01 0.377E+02 0.108E+02 -.702E+01 -.654E-02 0.129E-02 0.377E-02 0.155E+02 -.202E+02 0.612E+03 -.209E+02 0.309E+02 -.645E+03 0.526E+01 -.106E+02 0.328E+02 0.878E-02 0.830E-02 -.255E-02 0.155E+02 0.202E+02 0.612E+03 -.209E+02 -.309E+02 -.645E+03 0.526E+01 0.106E+02 0.328E+02 0.878E-02 -.830E-02 -.255E-02 -.661E+02 0.194E+02 0.651E+03 0.739E+02 -.186E+02 -.692E+03 -.775E+01 -.779E+00 0.413E+02 -.151E-03 0.182E-02 -.460E-02 -.661E+02 -.194E+02 0.651E+03 0.739E+02 0.186E+02 -.692E+03 -.775E+01 0.779E+00 0.413E+02 -.151E-03 -.182E-02 -.460E-02 0.130E+03 -.482E-12 -.162E+03 -.942E+02 0.103E-11 0.179E+03 -.362E+02 0.000E+00 -.164E+02 -.488E-02 -.576E-12 -.800E-03 -.370E+02 0.468E+02 0.625E+03 0.588E+02 -.289E+02 -.631E+03 -.218E+02 -.180E+02 0.518E+01 -.131E-01 0.149E-01 0.148E-01 -.370E+02 -.468E+02 0.625E+03 0.588E+02 0.289E+02 -.631E+03 -.218E+02 0.180E+02 0.518E+01 -.131E-01 -.149E-01 0.148E-01 -.187E+03 -.113E+03 -.220E+03 0.209E+03 0.110E+03 0.257E+03 -.221E+02 0.259E+01 -.368E+02 -.475E-02 -.199E-01 -.162E-02 -.187E+03 0.113E+03 -.220E+03 0.209E+03 -.110E+03 0.257E+03 -.221E+02 -.259E+01 -.368E+02 -.475E-02 0.199E-01 -.162E-02 -.227E+02 0.157E+03 -.298E+03 -.513E+01 -.148E+03 0.323E+03 0.278E+02 -.900E+01 -.256E+02 -.219E-02 0.237E-01 -.239E-01 -.227E+02 -.157E+03 -.298E+03 -.513E+01 0.148E+03 0.323E+03 0.278E+02 0.900E+01 -.256E+02 -.219E-02 -.237E-01 -.239E-01 0.472E+02 0.678E+02 0.542E+03 -.568E+02 -.429E+02 -.558E+03 0.965E+01 -.250E+02 0.162E+02 -.201E-02 0.351E-02 0.524E-02 0.472E+02 -.678E+02 0.542E+03 -.568E+02 0.429E+02 -.558E+03 0.965E+01 0.250E+02 0.162E+02 -.201E-02 -.351E-02 0.524E-02 0.736E+02 -.250E+03 -.655E+03 -.844E+02 0.284E+03 0.644E+03 0.108E+02 -.348E+02 0.111E+02 -.916E-02 0.461E-02 0.719E-02 0.736E+02 0.250E+03 -.655E+03 -.844E+02 -.284E+03 0.644E+03 0.108E+02 0.348E+02 0.111E+02 -.916E-02 -.461E-02 0.719E-02 0.133E+03 0.288E+03 -.746E+03 -.149E+03 -.322E+03 0.740E+03 0.160E+02 0.334E+02 0.648E+01 0.920E-02 0.116E-02 -.106E-01 0.133E+03 -.288E+03 -.746E+03 -.149E+03 0.322E+03 0.740E+03 0.160E+02 -.334E+02 0.648E+01 0.920E-02 -.116E-02 -.106E-01 -.260E+03 0.200E+02 -.650E+03 0.296E+03 -.145E+02 0.636E+03 -.361E+02 -.548E+01 0.139E+02 -.303E-02 0.968E-02 -.717E-02 -.260E+03 -.200E+02 -.650E+03 0.296E+03 0.145E+02 0.636E+03 -.361E+02 0.548E+01 0.139E+02 -.303E-02 -.968E-02 -.717E-02 0.183E+03 -.198E+03 -.726E+03 -.204E+03 0.226E+03 0.718E+03 0.209E+02 -.279E+02 0.813E+01 -.811E-02 -.212E-03 -.228E-02 0.183E+03 0.198E+03 -.726E+03 -.204E+03 -.226E+03 0.718E+03 0.209E+02 0.279E+02 0.813E+01 -.811E-02 0.212E-03 -.228E-02 0.135E+03 0.221E+03 -.660E+03 -.152E+03 -.247E+03 0.649E+03 0.171E+02 0.263E+02 0.112E+02 -.117E-01 -.267E-02 0.787E-02 0.135E+03 -.221E+03 -.660E+03 -.152E+03 0.247E+03 0.649E+03 0.171E+02 -.263E+02 0.112E+02 -.117E-01 0.267E-02 0.787E-02 -.281E+03 0.517E+02 -.747E+03 0.320E+03 -.588E+02 0.741E+03 -.398E+02 0.720E+01 0.533E+01 -.142E-01 0.283E-02 -.180E-02 -.281E+03 -.517E+02 -.747E+03 0.320E+03 0.588E+02 0.741E+03 -.398E+02 -.720E+01 0.533E+01 -.142E-01 -.283E-02 -.180E-02 -.154E+01 0.483E+02 -.125E+04 0.628E+01 -.474E+02 0.131E+04 -.475E+01 -.901E+00 -.532E+02 0.377E-02 -.654E-03 -.129E-01 -.154E+01 -.483E+02 -.125E+04 0.628E+01 0.474E+02 0.131E+04 -.475E+01 0.901E+00 -.532E+02 0.377E-02 0.654E-03 -.129E-01 0.316E+02 0.232E+02 -.125E+04 -.385E+02 -.247E+02 0.130E+04 0.693E+01 0.147E+01 -.537E+02 -.110E-01 -.757E-02 0.134E-02 0.316E+02 -.232E+02 -.125E+04 -.385E+02 0.247E+02 0.130E+04 0.693E+01 -.147E+01 -.537E+02 -.110E-01 0.757E-02 0.134E-02 -.131E+03 -.588E-12 -.606E+03 0.100E+03 -.162E-11 0.587E+03 0.313E+02 0.000E+00 0.186E+02 -.104E-02 -.403E-12 0.148E-01 0.140E+03 0.210E-11 -.260E+03 -.105E+03 -.131E-11 0.269E+03 -.355E+02 0.000E+00 -.856E+01 0.413E-02 0.184E-12 -.128E-02 -.143E+03 -.194E-11 -.570E+03 0.113E+03 -.640E-12 0.560E+03 0.310E+02 0.000E+00 0.103E+02 0.415E-02 -.483E-12 -.148E-01 -.294E+01 -.671E+02 0.902E+03 -.526E+01 0.996E+02 -.907E+03 0.822E+01 -.325E+02 0.554E+01 -.168E-02 -.275E-02 0.181E-02 -.294E+01 0.671E+02 0.902E+03 -.526E+01 -.996E+02 -.907E+03 0.822E+01 0.325E+02 0.554E+01 -.168E-02 0.275E-02 0.181E-02 0.125E+03 -.127E+03 -.576E+03 -.124E+03 0.126E+03 0.538E+03 -.254E+00 0.102E+01 0.383E+02 -.555E-02 0.608E-02 0.805E-02 0.125E+03 0.127E+03 -.576E+03 -.124E+03 -.126E+03 0.538E+03 -.254E+00 -.102E+01 0.383E+02 -.555E-02 -.608E-02 0.805E-02 0.102E+03 0.169E+03 -.537E+03 -.109E+03 -.170E+03 0.501E+03 0.693E+01 0.110E+01 0.356E+02 0.191E-03 0.119E-02 -.320E-02 0.102E+03 -.169E+03 -.537E+03 -.109E+03 0.170E+03 0.501E+03 0.693E+01 -.110E+01 0.356E+02 0.191E-03 -.119E-02 -.320E-02 0.140E+02 0.332E+01 0.868E+03 0.735E+01 0.632E+01 -.844E+03 -.214E+02 -.961E+01 -.235E+02 0.800E-02 -.436E-02 -.248E-02 0.140E+02 -.332E+01 0.868E+03 0.735E+01 -.632E+01 -.844E+03 -.214E+02 0.961E+01 -.235E+02 0.800E-02 0.436E-02 -.248E-02 0.638E+02 0.850E-12 0.278E+03 -.408E+02 -.770E-12 -.246E+03 -.230E+02 0.000E+00 -.321E+02 0.121E-01 0.942E-12 -.350E-02 -.132E+03 -.115E-11 -.941E+03 0.135E+03 -.257E-12 0.901E+03 -.288E+01 0.000E+00 0.401E+02 0.192E-01 -.267E-12 0.239E-02 0.402E+02 -.903E-13 0.892E+02 -.419E+02 0.801E-13 -.976E+02 0.166E+01 0.000E+00 0.832E+01 -.266E-03 -.162E-12 -.854E-04 0.913E+02 -.165E-12 -.881E+02 -.985E+02 0.199E-12 0.925E+02 0.721E+01 0.000E+00 -.446E+01 -.970E-05 -.701E-13 -.127E-03 0.531E+02 0.105E+02 0.150E+03 -.588E+02 -.108E+02 -.154E+03 0.574E+01 0.203E+00 0.381E+01 -.797E-03 0.889E-03 0.116E-02 0.531E+02 -.105E+02 0.150E+03 -.588E+02 0.108E+02 -.154E+03 0.574E+01 -.203E+00 0.381E+01 -.797E-03 -.889E-03 0.116E-02 -.168E+01 0.540E+02 0.310E+02 0.152E+01 -.594E+02 -.259E+02 0.142E+00 0.531E+01 -.515E+01 -.860E-03 0.977E-03 0.115E-02 -.168E+01 -.540E+02 0.310E+02 0.152E+01 0.594E+02 -.259E+02 0.142E+00 -.531E+01 -.515E+01 -.860E-03 -.977E-03 0.115E-02 -.424E+02 -.700E+01 0.733E+02 0.452E+02 0.538E+01 -.809E+02 -.282E+01 0.167E+01 0.755E+01 -.386E-03 -.954E-03 0.172E-03 -.424E+02 0.700E+01 0.733E+02 0.452E+02 -.538E+01 -.809E+02 -.282E+01 -.167E+01 0.755E+01 -.386E-03 0.954E-03 0.172E-03 0.198E+02 -.447E+02 -.174E+02 -.268E+02 0.481E+02 0.168E+02 0.704E+01 -.341E+01 0.556E+00 -.119E-02 -.830E-03 0.257E-04 0.198E+02 0.447E+02 -.174E+02 -.268E+02 -.481E+02 0.168E+02 0.704E+01 0.341E+01 0.556E+00 -.119E-02 0.830E-03 0.257E-04 -.654E+02 0.268E+02 -.610E+02 0.734E+02 -.258E+02 0.625E+02 -.792E+01 -.109E+01 -.156E+01 0.628E-03 0.159E-02 -.131E-02 -.654E+02 -.268E+02 -.610E+02 0.734E+02 0.258E+02 0.625E+02 -.792E+01 0.109E+01 -.156E+01 0.628E-03 -.159E-02 -.131E-02 -.302E+01 0.542E+02 0.511E+02 0.204E+01 -.584E+02 -.582E+02 0.101E+01 0.413E+01 0.711E+01 -.291E-03 0.162E-02 -.153E-02 -.302E+01 -.542E+02 0.511E+02 0.204E+01 0.584E+02 -.582E+02 0.101E+01 -.413E+01 0.711E+01 -.291E-03 -.162E-02 -.153E-02 0.931E+01 0.886E+02 0.981E+02 -.944E+01 -.965E+02 -.994E+02 0.149E+00 0.786E+01 0.132E+01 -.383E-04 0.187E-03 0.483E-03 0.931E+01 -.886E+02 0.981E+02 -.944E+01 0.965E+02 -.994E+02 0.149E+00 -.786E+01 0.132E+01 -.383E-04 -.187E-03 0.483E-03 -.151E+02 0.313E+01 0.133E+02 0.186E+02 -.200E+01 -.726E+01 -.345E+01 -.115E+01 -.604E+01 -.269E-03 0.219E-03 0.493E-04 -.151E+02 -.313E+01 0.133E+02 0.186E+02 0.200E+01 -.726E+01 -.345E+01 0.115E+01 -.604E+01 -.269E-03 -.219E-03 0.493E-04 -.347E+02 0.451E-12 -.220E+03 0.355E+02 -.486E-13 0.229E+03 -.707E+00 0.000E+00 -.851E+01 -.247E-03 -.338E-12 0.807E-03 -.955E+02 0.245E-12 -.591E+02 0.103E+03 -.138E-11 0.556E+02 -.781E+01 0.000E+00 0.351E+01 0.279E-03 -.962E-13 0.462E-03 0.443E+02 -.142E-12 0.530E+02 -.470E+02 -.195E-12 -.606E+02 0.272E+01 0.000E+00 0.763E+01 0.640E-03 0.713E-13 -.129E-03 -.396E+02 -.137E-13 -.180E+03 0.407E+02 -.735E-13 0.187E+03 -.108E+01 0.000E+00 -.701E+01 0.785E-03 -.679E-13 -.280E-03 0.936E+02 -.216E-12 -.115E+03 -.100E+03 -.192E-12 0.120E+03 0.667E+01 0.000E+00 -.521E+01 0.464E-03 -.623E-13 0.124E-03 -.105E+03 0.131E-12 -.516E+02 0.112E+03 -.887E-13 0.478E+02 -.762E+01 0.000E+00 0.376E+01 -.763E-03 -.574E-13 -.427E-04 -.508E+02 0.219E+02 0.971E+02 0.559E+02 -.243E+02 -.933E+02 -.509E+01 0.237E+01 -.378E+01 -.208E-03 -.213E-03 0.190E-03 -.508E+02 -.219E+02 0.971E+02 0.559E+02 0.243E+02 -.933E+02 -.509E+01 -.237E+01 -.378E+01 -.208E-03 0.213E-03 0.190E-03 0.197E+02 0.486E+02 0.193E+03 -.218E+02 -.548E+02 -.197E+03 0.211E+01 0.609E+01 0.402E+01 -.147E-03 -.110E-03 0.232E-03 0.197E+02 -.486E+02 0.193E+03 -.218E+02 0.548E+02 -.197E+03 0.211E+01 -.609E+01 0.402E+01 -.147E-03 0.110E-03 0.232E-03 0.627E+02 -.185E+02 -.168E+03 -.694E+02 0.167E+02 0.173E+03 0.662E+01 0.182E+01 -.454E+01 -.195E-03 0.652E-03 0.426E-03 0.627E+02 0.185E+02 -.168E+03 -.694E+02 -.167E+02 0.173E+03 0.662E+01 -.182E+01 -.454E+01 -.195E-03 -.652E-03 0.426E-03 -.977E+01 -.460E+02 -.162E+03 0.156E+02 0.493E+02 0.166E+03 -.579E+01 -.337E+01 -.374E+01 0.116E-03 0.834E-03 0.375E-03 -.977E+01 0.460E+02 -.162E+03 0.156E+02 -.493E+02 0.166E+03 -.579E+01 0.337E+01 -.374E+01 0.116E-03 -.834E-03 0.375E-03 0.458E+02 0.167E+02 -.187E+03 -.505E+02 -.141E+02 0.193E+03 0.471E+01 -.262E+01 -.613E+01 0.194E-03 0.244E-03 -.332E-03 0.458E+02 -.167E+02 -.187E+03 -.505E+02 0.141E+02 0.193E+03 0.471E+01 0.262E+01 -.613E+01 0.194E-03 -.244E-03 -.332E-03 -.114E+02 0.506E+02 -.134E+03 0.170E+02 -.537E+02 0.137E+03 -.561E+01 0.319E+01 -.232E+01 0.408E-03 -.705E-04 0.158E-03 -.114E+02 -.506E+02 -.134E+03 0.170E+02 0.537E+02 0.137E+03 -.561E+01 -.319E+01 -.232E+01 0.408E-03 0.705E-04 0.158E-03 0.180E+02 0.690E+02 0.167E+03 -.193E+02 -.766E+02 -.169E+03 0.131E+01 0.754E+01 0.164E+01 0.478E-03 -.104E-03 0.207E-03 0.180E+02 -.690E+02 0.167E+03 -.193E+02 0.766E+02 -.169E+03 0.131E+01 -.754E+01 0.164E+01 0.478E-03 0.104E-03 0.207E-03 0.460E+02 -.376E+02 0.198E+03 -.505E+02 0.425E+02 -.203E+03 0.444E+01 -.489E+01 0.434E+01 0.299E-03 -.287E-03 0.145E-03 0.460E+02 0.376E+02 0.198E+03 -.505E+02 -.425E+02 -.203E+03 0.444E+01 0.489E+01 0.434E+01 0.299E-03 0.287E-03 0.145E-03 -.167E+02 0.377E-12 0.147E+03 0.195E+02 -.944E-13 -.153E+03 -.278E+01 0.000E+00 0.680E+01 0.558E-03 0.459E-13 0.324E-03 0.624E+02 0.142E-13 -.208E+03 -.698E+02 -.415E-13 0.212E+03 0.741E+01 0.000E+00 -.420E+01 0.662E-03 0.104E-12 0.784E-03 0.852E+02 0.669E-12 0.525E+02 -.934E+02 -.980E-13 -.530E+02 0.820E+01 0.000E+00 0.554E+00 0.427E-03 0.125E-12 -.385E-03 -.826E+02 -.150E-12 -.207E+03 0.892E+02 -.347E-13 0.212E+03 -.658E+01 0.000E+00 -.543E+01 0.103E-02 0.110E-12 -.398E-03 ----------------------------------------------------------------------------------------------- 0.661E+02 0.723E-10 0.133E+03 0.199E-12 0.399E-12 0.978E-11 -.661E+02 0.000E+00 -.133E+03 -.648E-01 0.950E-11 0.214E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.92943 8.02780 1.57967 0.003384 0.000000 0.004202 4.44995 8.02780 4.10884 0.002216 0.000000 -0.010089 5.59544 13.18640 4.54990 -0.001501 0.002401 -0.002645 5.59544 2.86920 4.54990 -0.001501 -0.002401 -0.002645 0.03847 0.00000 4.19965 0.000240 0.000000 0.001779 3.42149 0.00000 1.33912 -0.001007 0.000000 -0.000072 2.87671 4.95233 2.19524 0.000527 0.003678 -0.001719 2.87671 11.10327 2.19524 0.000527 -0.003678 -0.001719 8.88238 12.19300 3.26596 0.003927 -0.017794 -0.018334 8.88238 3.86260 3.26596 0.003927 0.017794 -0.018334 1.39171 12.18150 7.97492 -0.004960 0.004658 -0.001147 1.39171 3.87410 7.97492 -0.004960 -0.004658 -0.001147 8.39880 0.00000 8.23026 0.010402 0.000000 0.011585 3.47014 8.02780 8.00116 0.002239 0.000000 -0.008138 6.14207 11.81178 8.21491 0.012645 -0.006522 0.003141 6.14207 4.24382 8.21491 0.012645 0.006522 0.003141 8.52738 13.36735 6.15230 0.006981 -0.004535 0.021290 8.52738 2.68825 6.15230 0.006981 0.004535 0.021290 3.79009 10.75430 5.96462 -0.055068 -0.021181 -0.030308 3.79009 5.30130 5.96462 -0.055068 0.021181 -0.030308 8.52287 13.27970 9.88949 0.003226 0.030931 -0.073777 8.52287 2.77590 9.88949 0.003226 -0.030931 -0.073777 3.54882 10.75843 9.82925 -0.007288 -0.026085 -0.077136 3.54882 5.29717 9.82925 -0.007288 0.026085 -0.077136 1.37058 8.02780 2.80137 0.000819 0.000000 -0.000714 7.54310 8.02780 4.89062 0.000795 0.000000 0.004926 2.77758 14.11801 3.69024 -0.001174 0.000255 0.001334 2.77758 1.93759 3.69024 -0.001174 -0.000255 0.001334 6.45720 0.00000 1.98435 0.000723 0.000000 -0.001280 0.41923 0.00000 1.01582 -0.001399 0.000000 0.005724 5.69049 5.70553 1.19154 0.002184 -0.003917 -0.005717 5.69049 10.35007 1.19154 0.002184 0.003917 -0.005717 4.73379 11.69288 6.61014 0.009423 -0.006670 -0.001911 4.73379 4.36272 6.61014 0.009423 0.006670 -0.001911 9.48257 12.28541 6.43395 0.033862 -0.033455 0.000010 9.48257 3.77019 6.43395 0.033862 0.033455 0.000010 7.18538 13.07723 6.65825 -0.024096 0.003405 -0.014387 7.18538 2.97837 6.65825 -0.024096 -0.003405 -0.014387 9.04259 14.68711 6.61245 -0.008376 0.001178 -0.028224 9.04259 1.36849 6.61245 -0.008376 -0.001178 -0.028224 4.00046 9.36793 6.43699 0.009302 -0.014767 0.014765 4.00046 6.68767 6.43699 0.009302 0.014767 0.014765 2.37238 11.19615 6.21463 0.005513 0.020068 -0.008667 2.37238 4.85945 6.21463 0.005513 -0.020068 -0.008667 8.41941 13.50082 4.62334 -0.017877 0.013980 0.038000 8.41941 2.55478 4.62334 -0.017877 -0.013980 0.038000 4.03373 10.77235 4.48409 0.011316 0.023888 -0.003588 4.03373 5.28325 4.48409 0.011316 -0.023888 -0.003588 1.51302 8.02780 7.09622 -0.012631 0.000000 -0.002317 7.78745 10.52214 3.22697 -0.002370 -0.019223 -0.005784 7.78745 5.53346 3.22697 -0.002370 0.019223 -0.005784 2.09761 14.00924 7.09807 -0.005514 0.005664 0.007146 2.09761 2.04636 7.09807 -0.005514 -0.005664 0.007146 7.27785 10.15717 7.46489 -0.025746 -0.012850 0.023436 7.27785 5.89843 7.46489 -0.025746 0.012850 0.023436 0.80659 11.00142 4.01242 0.005272 -0.008073 0.004558 0.80659 5.05418 4.01242 0.005272 0.008073 0.004558 2.94253 11.99155 9.19328 0.030451 0.001128 0.002402 2.94253 4.06405 9.19328 0.030451 -0.001128 0.002402 7.74690 12.06732 9.41376 0.009406 -0.001216 0.024039 7.74690 3.98828 9.41376 0.009406 0.001216 0.024039 0.23861 13.25259 9.18592 -0.005963 -0.031652 0.023848 0.23861 2.80301 9.18592 -0.005963 0.031652 0.023848 7.76962 14.50733 9.37718 -0.009283 -0.001862 0.014439 7.76962 1.54827 9.37718 -0.009283 0.001862 0.014439 2.83491 9.56703 9.15714 0.010704 0.010589 0.010594 2.83491 6.48857 9.15714 0.010704 -0.010589 0.010594 4.98233 10.71641 9.42172 0.013489 0.014905 -0.008851 4.98233 5.33919 9.42172 0.013489 -0.014905 -0.008851 8.64994 13.31358 11.32251 0.002808 -0.009056 0.037216 8.64994 2.74202 11.32251 0.002808 0.009056 0.037216 3.36378 10.71979 11.25257 -0.005576 0.010381 0.047866 3.36378 5.33581 11.25257 -0.005576 -0.010381 0.047866 5.35889 8.02780 8.75480 -0.031960 0.000000 -0.035941 6.51973 0.00000 7.33241 -0.018973 0.000000 -0.004645 0.75430 0.00000 8.80826 0.003527 0.000000 0.028340 0.59881 2.95683 2.00338 0.005074 -0.002920 0.008825 0.59881 13.09877 2.00338 0.005074 0.002920 0.008825 5.27914 13.63960 8.75314 0.011878 0.007250 -0.012287 5.27914 2.41600 8.75314 0.011878 -0.007250 -0.012287 0.40658 10.38500 8.60167 -0.008591 0.005460 0.005027 0.40658 5.67060 8.60167 -0.008591 -0.005460 0.005027 7.30909 3.10242 2.05040 -0.010773 0.011164 0.002738 7.30909 12.95318 2.05040 -0.010773 -0.011164 0.002738 5.36396 0.00000 4.81111 -0.049367 0.000000 0.015194 1.03528 0.00000 11.39306 -0.008337 0.000000 -0.056566 1.30071 8.02780 6.15072 0.003914 0.000000 0.003371 0.67241 8.02780 7.58423 0.007427 0.000000 0.019483 6.94377 10.47492 2.67312 0.009047 -0.003696 0.004409 6.94377 5.58068 2.67312 0.009047 0.003696 0.004409 7.75273 9.79694 3.91196 0.004135 0.005371 -0.007744 7.75273 6.25866 3.91196 0.004135 -0.005371 -0.007744 2.40842 13.81980 6.19089 -0.003701 0.005703 -0.000606 2.40842 2.23580 6.19089 -0.003701 -0.005703 -0.000606 1.20995 14.43432 6.99164 -0.001050 0.006602 0.000045 1.20995 1.62128 6.99164 -0.001050 -0.006602 0.000045 8.24039 10.27572 7.62701 0.031246 0.003561 0.024491 8.24039 5.77988 7.62701 0.031246 -0.003561 0.024491 7.18144 9.67582 6.62252 0.004927 -0.000778 -0.008863 7.18144 6.37978 6.62252 0.004927 0.000778 -0.008863 0.79373 10.02827 3.85857 0.000155 -0.000512 -0.002670 0.79373 6.02733 3.85857 0.000155 0.000512 -0.002670 1.31080 11.14560 4.87919 0.001675 0.001264 -0.003771 1.31080 4.91000 4.87919 0.001675 -0.001264 -0.003771 5.46080 8.02780 9.72030 0.003955 0.000000 0.012289 6.24850 8.02780 8.37276 0.017195 0.000000 -0.018817 6.17494 0.00000 6.41450 0.004871 0.000000 0.005312 0.92378 0.00000 9.80138 -0.016787 0.000000 -0.000403 5.74280 0.00000 7.91595 0.005812 0.000000 -0.001882 1.62455 0.00000 8.38372 0.001220 0.000000 -0.005262 1.35886 2.59533 2.56907 -0.007286 0.003703 -0.002437 1.35886 13.46027 2.56907 -0.007286 -0.003703 -0.002437 0.32545 2.14836 1.48749 -0.000866 -0.001106 0.000243 0.32545 13.90724 1.48749 -0.000866 0.001106 0.000243 4.50884 13.43316 9.32265 -0.016648 -0.007304 -0.004710 4.50884 2.62244 9.32265 -0.016648 0.007304 -0.004710 6.01294 14.07219 9.26689 0.008496 -0.001444 -0.007141 6.01294 1.98341 9.26689 0.008496 0.001444 -0.007141 9.45939 10.69277 9.35626 0.008082 0.000349 -0.000494 9.45939 5.36283 9.35626 0.008082 -0.000349 -0.000494 1.23488 9.92280 8.96478 0.013229 -0.003885 0.003958 1.23488 6.13280 8.96478 0.013229 0.003885 0.003958 7.12822 2.15464 1.82796 -0.003784 0.002651 0.001281 7.12822 13.90096 1.82796 -0.003784 -0.002651 0.001281 6.74488 3.69605 1.49891 0.000933 -0.005326 0.005053 6.74488 12.35955 1.49891 0.000933 0.005326 0.005053 5.71698 0.00000 3.87679 -0.000102 0.000000 -0.014123 0.20553 0.00000 11.89690 -0.058047 0.000000 0.017569 4.38962 0.00000 4.72319 0.030939 0.000000 0.001038 1.76634 0.00000 12.02681 0.014086 0.000000 0.034959 ----------------------------------------------------------------------------------- total drift: -0.052042 0.000000 -0.008477 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4511829912 eV energy without entropy= -680.4511829912 energy(sigma->0) = -680.45118299 d Force = 0.4173604E-03[ 0.396E-03, 0.439E-03] d Energy = 0.4314648E-03-0.141E-04 d Force = 0.1408392E+01[ 0.141E+01, 0.141E+01] d Ewald = 0.1408392E+01 0.336E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000431 1 .order -0.000417 -0.000439 -0.000396 (g-gl).g = 0.597E-02 g.g = 0.557E-02 gl.gl = 0.301E-02 g(Force) = 0.557E-02 g(Stress)= 0.000E+00 ortho =-0.503E-03 gamma = 1.98211 trial = 0.09588 opt step = 0.38351 (harmonic = 0.98978) maximal distance =0.00293964 next E = -680.453015 (d E = -0.00226) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.5465554E-03 (-0.5579085E-01) number of electron 559.9999983 magnetization augmentation part 34.9589044 magnetization free energy = -0.670915308869E+03 energy without entropy= -0.670915308869E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1065187E-02 (-0.1253798E-02) number of electron 559.9999983 magnetization augmentation part 34.9592059 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8785 0.8785 free energy = -0.670916374056E+03 energy without entropy= -0.670916374056E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7492719E-04 (-0.3094838E-04) number of electron 559.9999983 magnetization augmentation part 34.9590108 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3870 1.0414 1.7326 free energy = -0.670916299129E+03 energy without entropy= -0.670916299129E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2140328E-04 (-0.3253713E-04) number of electron 559.9999983 magnetization augmentation part 34.9588822 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2629 1.9790 0.9049 0.9049 free energy = -0.670916277726E+03 energy without entropy= -0.670916277726E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.3725429E-05 (-0.6307069E-05) number of electron 559.9999983 magnetization augmentation part 34.9588822 magnetization free energy = -0.670916274000E+03 energy without entropy= -0.670916274000E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1024 2 -39.8188 3 -39.5956 4 -39.5956 5 -39.9169 6 -40.5872 7 -40.4995 8 -40.4995 9 -44.2099 10 -44.2099 11 -42.3817 12 -42.3817 13 -42.3273 14 -42.3777 15 -42.3226 16 -42.3226 17 -99.0662 18 -99.0662 19 -98.7472 20 -98.7472 21 -97.1119 22 -97.1119 23 -97.1898 24 -97.1898 25 -98.1833 26 -98.3764 27 -98.2048 28 -98.2048 29 -98.1038 30 -97.5080 31 -98.1394 32 -98.1394 33 -78.2969 34 -78.2969 35 -78.5156 36 -78.5156 37 -78.5070 38 -78.5070 39 -78.6824 40 -78.6824 41 -78.2929 42 -78.2929 43 -78.4276 44 -78.4276 45 -78.9709 46 -78.9709 47 -78.2729 48 -78.2729 49 -79.3703 50 -80.2990 51 -80.2990 52 -78.9116 53 -78.9116 54 -79.0325 55 -79.0325 56 -80.0034 57 -80.0034 58 -76.9939 59 -76.9939 60 -76.8993 61 -76.8993 62 -76.8322 63 -76.8322 64 -76.9934 65 -76.9934 66 -77.1656 67 -77.1656 68 -76.9083 69 -76.9083 70 -76.2001 71 -76.2001 72 -76.2642 73 -76.2642 74 -78.5499 75 -78.6222 76 -77.9802 77 -80.2165 78 -80.2165 79 -78.1584 80 -78.1584 81 -78.5166 82 -78.5166 83 -80.3613 84 -80.3613 85 -79.5683 86 -77.9599 87 -43.4368 88 -43.1961 89 -43.3047 90 -43.3047 91 -43.5439 92 -43.5439 93 -42.7799 94 -42.7799 95 -42.4152 96 -42.4152 97 -42.4742 98 -42.4742 99 -42.9159 100 -42.9159 101 -43.6472 102 -43.6472 103 -42.6709 104 -42.6709 105 -42.3689 106 -42.5341 107 -42.3298 108 -40.8733 109 -42.5627 110 -42.2726 111 -43.2270 112 -43.2270 113 -43.4073 114 -43.4073 115 -41.7767 116 -41.7767 117 -41.4253 118 -41.4253 119 -42.1265 120 -42.1265 121 -41.3649 122 -41.3649 123 -43.6680 124 -43.6680 125 -43.8021 126 -43.8021 127 -42.9086 128 -41.7735 129 -43.4421 130 -42.0496 E-fermi : -2.6532 XC(G=0): -3.8793 alpha+bet : -3.0568 Fermi energy: -2.6532294325 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8028 2.00000 2 -33.3022 2.00000 3 -33.2221 2.00000 4 -33.2220 2.00000 5 -32.6333 2.00000 6 -32.5470 2.00000 7 -32.3382 2.00000 8 -32.3377 2.00000 9 -27.4966 2.00000 10 -27.4891 2.00000 11 -27.1197 2.00000 12 -27.1123 2.00000 13 -25.5470 2.00000 14 -25.5407 2.00000 15 -25.4577 2.00000 16 -25.4521 2.00000 17 -24.9957 2.00000 18 -24.9938 2.00000 19 -24.7897 2.00000 20 -24.7869 2.00000 21 -24.7574 2.00000 22 -24.7555 2.00000 23 -24.5216 2.00000 24 -24.5199 2.00000 25 -24.2398 2.00000 26 -24.0890 2.00000 27 -23.7363 2.00000 28 -23.7095 2.00000 29 -23.7084 2.00000 30 -23.6920 2.00000 31 -23.3858 2.00000 32 -23.3435 2.00000 33 -23.3276 2.00000 34 -23.2939 2.00000 35 -23.2868 2.00000 36 -23.2757 2.00000 37 -23.1897 2.00000 38 -23.1757 2.00000 39 -23.0798 2.00000 40 -23.0736 2.00000 41 -23.0386 2.00000 42 -22.9844 2.00000 43 -22.9184 2.00000 44 -22.9035 2.00000 45 -22.8565 2.00000 46 -22.7826 2.00000 47 -22.7784 2.00000 48 -22.7644 2.00000 49 -22.7591 2.00000 50 -22.4250 2.00000 51 -21.4677 2.00000 52 -21.4591 2.00000 53 -21.4002 2.00000 54 -21.3948 2.00000 55 -21.3485 2.00000 56 -21.3384 2.00000 57 -21.3148 2.00000 58 -21.2919 2.00000 59 -21.2758 2.00000 60 -21.2635 2.00000 61 -21.2510 2.00000 62 -21.2329 2.00000 63 -18.0116 2.00000 64 -17.9064 2.00000 65 -17.8383 2.00000 66 -17.7927 2.00000 67 -17.7783 2.00000 68 -17.6819 2.00000 69 -17.6681 2.00000 70 -17.3134 2.00000 71 -17.2440 2.00000 72 -17.1768 2.00000 73 -17.1525 2.00000 74 -16.8312 2.00000 75 -16.7860 2.00000 76 -16.7651 2.00000 77 -16.7396 2.00000 78 -16.7248 2.00000 79 -16.7162 2.00000 80 -16.6501 2.00000 81 -16.6486 2.00000 82 -16.5395 2.00000 83 -16.1600 2.00000 84 -16.1507 2.00000 85 -16.0843 2.00000 86 -16.0622 2.00000 87 -16.0475 2.00000 88 -16.0279 2.00000 89 -15.8999 2.00000 90 -15.8828 2.00000 91 -15.8609 2.00000 92 -15.8542 2.00000 93 -15.8407 2.00000 94 -15.8353 2.00000 95 -13.4627 2.00000 96 -13.3065 2.00000 97 -13.1957 2.00000 98 -13.1132 2.00000 99 -12.9965 2.00000 100 -12.8282 2.00000 101 -12.6500 2.00000 102 -12.5503 2.00000 103 -12.4118 2.00000 104 -12.3617 2.00000 105 -12.2387 2.00000 106 -12.2307 2.00000 107 -12.1562 2.00000 108 -12.0322 2.00000 109 -11.8500 2.00000 110 -11.8377 2.00000 111 -11.7238 2.00000 112 -11.6515 2.00000 113 -11.6509 2.00000 114 -11.5963 2.00000 115 -11.5382 2.00000 116 -11.3546 2.00000 117 -11.3140 2.00000 118 -11.1900 2.00000 119 -11.0864 2.00000 120 -11.0178 2.00000 121 -10.9570 2.00000 122 -10.9481 2.00000 123 -10.8814 2.00000 124 -10.8356 2.00000 125 -10.7459 2.00000 126 -10.7439 2.00000 127 -10.7017 2.00000 128 -10.6565 2.00000 129 -10.5951 2.00000 130 -10.5906 2.00000 131 -10.4939 2.00000 132 -10.4241 2.00000 133 -10.3937 2.00000 134 -10.2182 2.00000 135 -10.1831 2.00000 136 -10.1026 2.00000 137 -10.0875 2.00000 138 -10.0565 2.00000 139 -9.9646 2.00000 140 -9.9535 2.00000 141 -9.6976 2.00000 142 -9.6577 2.00000 143 -9.5194 2.00000 144 -9.4280 2.00000 145 -9.3671 2.00000 146 -9.3666 2.00000 147 -9.3553 2.00000 148 -9.2670 2.00000 149 -9.2241 2.00000 150 -8.9699 2.00000 151 -8.9567 2.00000 152 -8.8984 2.00000 153 -8.8852 2.00000 154 -8.6876 2.00000 155 -8.4064 2.00000 156 -8.3696 2.00000 157 -8.3611 2.00000 158 -8.3122 2.00000 159 -8.2121 2.00000 160 -8.1507 2.00000 161 -8.0396 2.00000 162 -8.0025 2.00000 163 -7.9558 2.00000 164 -7.8904 2.00000 165 -7.8862 2.00000 166 -7.8304 2.00000 167 -7.8051 2.00000 168 -7.7697 2.00000 169 -7.7298 2.00000 170 -7.6520 2.00000 171 -7.6455 2.00000 172 -7.5757 2.00000 173 -7.4998 2.00000 174 -7.4546 2.00000 175 -7.4476 2.00000 176 -7.3373 2.00000 177 -7.3269 2.00000 178 -7.2879 2.00000 179 -7.2853 2.00000 180 -7.2465 2.00000 181 -7.2162 2.00000 182 -7.2070 2.00000 183 -7.1732 2.00000 184 -7.1059 2.00000 185 -7.0835 2.00000 186 -7.0686 2.00000 187 -6.9939 2.00000 188 -6.9762 2.00000 189 -6.9325 2.00000 190 -6.9147 2.00000 191 -6.9073 2.00000 192 -6.8411 2.00000 193 -6.7664 2.00000 194 -6.7217 2.00000 195 -6.6975 2.00000 196 -6.6619 2.00000 197 -6.6258 2.00000 198 -6.5538 2.00000 199 -6.4425 2.00000 200 -6.4230 2.00000 201 -6.4131 2.00000 202 -6.3485 2.00000 203 -6.2332 2.00000 204 -6.2323 2.00000 205 -6.2128 2.00000 206 -6.1309 2.00000 207 -6.1290 2.00000 208 -6.0952 2.00000 209 -6.0830 2.00000 210 -6.0723 2.00000 211 -6.0475 2.00000 212 -6.0333 2.00000 213 -6.0234 2.00000 214 -6.0075 2.00000 215 -6.0048 2.00000 216 -5.9854 2.00000 217 -5.9600 2.00000 218 -5.9411 2.00000 219 -5.9262 2.00000 220 -5.8933 2.00000 221 -5.8886 2.00000 222 -5.8763 2.00000 223 -5.8254 2.00000 224 -5.8217 2.00000 225 -5.7927 2.00000 226 -5.7787 2.00000 227 -5.7729 2.00000 228 -5.7240 2.00000 229 -5.7079 2.00000 230 -5.6824 2.00000 231 -5.6557 2.00000 232 -5.6434 2.00000 233 -5.6264 2.00000 234 -5.5279 2.00000 235 -5.5010 2.00000 236 -5.4682 2.00000 237 -5.3875 2.00000 238 -5.3083 2.00000 239 -5.2842 2.00000 240 -5.2551 2.00000 241 -5.2003 2.00000 242 -5.1690 2.00000 243 -5.1418 2.00000 244 -5.1399 2.00000 245 -5.1257 2.00000 246 -5.0937 2.00000 247 -5.0876 2.00000 248 -5.0771 2.00000 249 -5.0544 2.00000 250 -5.0383 2.00000 251 -5.0177 2.00000 252 -5.0079 2.00000 253 -4.9887 2.00000 254 -4.9822 2.00000 255 -4.9548 2.00000 256 -4.9095 2.00000 257 -4.8801 2.00000 258 -4.8315 2.00000 259 -4.8083 2.00000 260 -4.8046 2.00000 261 -4.7857 2.00000 262 -4.7438 2.00000 263 -4.7339 2.00000 264 -4.7111 2.00000 265 -4.6858 2.00000 266 -4.5799 2.00000 267 -4.4707 2.00000 268 -4.3697 2.00000 269 -3.8794 2.00000 270 -3.7062 2.00000 271 -3.6113 2.00000 272 -3.4690 2.00000 273 -3.1226 2.00000 274 -3.0724 2.00000 275 -3.0684 2.00000 276 -3.0404 2.00000 277 -3.0329 2.00000 278 -2.9524 2.00000 279 -2.9224 2.00000 280 -2.9066 2.00000 281 -0.5664 0.00000 282 0.2186 0.00000 283 0.2552 0.00000 284 0.7048 0.00000 285 1.1265 0.00000 286 1.1702 0.00000 287 1.1983 0.00000 288 1.3564 0.00000 289 1.4646 0.00000 290 1.5557 0.00000 291 1.7211 0.00000 292 1.7540 0.00000 293 1.8105 0.00000 294 1.8555 0.00000 295 1.9752 0.00000 296 2.0334 0.00000 297 2.0831 0.00000 298 2.1837 0.00000 299 2.2361 0.00000 300 2.2492 0.00000 301 2.3376 0.00000 302 2.3824 0.00000 303 2.4419 0.00000 304 2.4684 0.00000 305 2.5721 0.00000 306 2.6344 0.00000 307 2.7041 0.00000 308 2.7791 0.00000 309 2.7918 0.00000 310 2.8120 0.00000 311 2.8513 0.00000 312 2.8611 0.00000 313 2.9057 0.00000 314 2.9649 0.00000 315 3.0475 0.00000 316 3.0524 0.00000 317 3.1375 0.00000 318 3.1620 0.00000 319 3.1699 0.00000 320 3.1979 0.00000 321 3.2826 0.00000 322 3.2851 0.00000 323 3.3383 0.00000 324 3.3750 0.00000 325 3.4266 0.00000 326 3.4300 0.00000 327 3.4976 0.00000 328 3.5011 0.00000 329 3.5570 0.00000 330 3.5587 0.00000 331 3.6087 0.00000 332 3.6639 0.00000 333 3.6647 0.00000 334 3.7119 0.00000 335 3.7223 0.00000 336 3.7456 0.00000 337 3.7797 0.00000 338 3.8176 0.00000 339 3.8706 0.00000 340 3.8927 0.00000 341 3.9187 0.00000 342 3.9346 0.00000 343 3.9898 0.00000 344 4.0124 0.00000 345 4.0258 0.00000 346 4.0526 0.00000 347 4.0538 0.00000 348 4.0906 0.00000 349 4.1134 0.00000 350 4.1256 0.00000 351 4.1812 0.00000 352 4.1883 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8028 2.00000 2 -33.3022 2.00000 3 -33.2221 2.00000 4 -33.2220 2.00000 5 -32.6333 2.00000 6 -32.5470 2.00000 7 -32.3382 2.00000 8 -32.3377 2.00000 9 -27.4965 2.00000 10 -27.4890 2.00000 11 -27.1198 2.00000 12 -27.1125 2.00000 13 -25.5461 2.00000 14 -25.5398 2.00000 15 -25.4586 2.00000 16 -25.4531 2.00000 17 -24.9958 2.00000 18 -24.9939 2.00000 19 -24.7897 2.00000 20 -24.7869 2.00000 21 -24.7575 2.00000 22 -24.7556 2.00000 23 -24.5212 2.00000 24 -24.5195 2.00000 25 -24.2398 2.00000 26 -24.0891 2.00000 27 -23.7350 2.00000 28 -23.7112 2.00000 29 -23.7085 2.00000 30 -23.6942 2.00000 31 -23.3852 2.00000 32 -23.3421 2.00000 33 -23.3253 2.00000 34 -23.2942 2.00000 35 -23.2845 2.00000 36 -23.2772 2.00000 37 -23.1899 2.00000 38 -23.1760 2.00000 39 -23.0774 2.00000 40 -23.0722 2.00000 41 -23.0385 2.00000 42 -22.9855 2.00000 43 -22.9212 2.00000 44 -22.9055 2.00000 45 -22.8564 2.00000 46 -22.7821 2.00000 47 -22.7778 2.00000 48 -22.7652 2.00000 49 -22.7599 2.00000 50 -22.4250 2.00000 51 -21.4642 2.00000 52 -21.4555 2.00000 53 -21.3891 2.00000 54 -21.3871 2.00000 55 -21.3534 2.00000 56 -21.3415 2.00000 57 -21.3228 2.00000 58 -21.2979 2.00000 59 -21.2772 2.00000 60 -21.2648 2.00000 61 -21.2514 2.00000 62 -21.2339 2.00000 63 -18.0149 2.00000 64 -17.9064 2.00000 65 -17.8384 2.00000 66 -17.7863 2.00000 67 -17.7788 2.00000 68 -17.6909 2.00000 69 -17.6757 2.00000 70 -17.3128 2.00000 71 -17.2437 2.00000 72 -17.1516 2.00000 73 -17.1451 2.00000 74 -16.8312 2.00000 75 -16.7857 2.00000 76 -16.7651 2.00000 77 -16.7389 2.00000 78 -16.7250 2.00000 79 -16.7178 2.00000 80 -16.6490 2.00000 81 -16.6479 2.00000 82 -16.5601 2.00000 83 -16.1590 2.00000 84 -16.1515 2.00000 85 -16.0844 2.00000 86 -16.0638 2.00000 87 -16.0482 2.00000 88 -16.0278 2.00000 89 -15.8990 2.00000 90 -15.8833 2.00000 91 -15.8608 2.00000 92 -15.8524 2.00000 93 -15.8413 2.00000 94 -15.8354 2.00000 95 -13.4137 2.00000 96 -13.2568 2.00000 97 -13.1846 2.00000 98 -13.1185 2.00000 99 -13.0552 2.00000 100 -12.9118 2.00000 101 -12.6464 2.00000 102 -12.5501 2.00000 103 -12.4086 2.00000 104 -12.3597 2.00000 105 -12.2389 2.00000 106 -12.2297 2.00000 107 -12.1572 2.00000 108 -12.0299 2.00000 109 -11.8699 2.00000 110 -11.8657 2.00000 111 -11.7411 2.00000 112 -11.6445 2.00000 113 -11.6187 2.00000 114 -11.5277 2.00000 115 -11.5225 2.00000 116 -11.3508 2.00000 117 -11.3235 2.00000 118 -11.2126 2.00000 119 -11.0944 2.00000 120 -11.0545 2.00000 121 -10.9224 2.00000 122 -10.8946 2.00000 123 -10.8860 2.00000 124 -10.8361 2.00000 125 -10.8002 2.00000 126 -10.7978 2.00000 127 -10.7403 2.00000 128 -10.6560 2.00000 129 -10.5854 2.00000 130 -10.5652 2.00000 131 -10.4386 2.00000 132 -10.4288 2.00000 133 -10.3745 2.00000 134 -10.1896 2.00000 135 -10.1734 2.00000 136 -10.0958 2.00000 137 -10.0943 2.00000 138 -10.0602 2.00000 139 -9.9786 2.00000 140 -9.9490 2.00000 141 -9.7168 2.00000 142 -9.6795 2.00000 143 -9.5317 2.00000 144 -9.4317 2.00000 145 -9.4016 2.00000 146 -9.3609 2.00000 147 -9.2998 2.00000 148 -9.2666 2.00000 149 -9.1130 2.00000 150 -9.0402 2.00000 151 -8.9625 2.00000 152 -8.9342 2.00000 153 -8.8842 2.00000 154 -8.6625 2.00000 155 -8.4561 2.00000 156 -8.4075 2.00000 157 -8.3702 2.00000 158 -8.2883 2.00000 159 -8.2046 2.00000 160 -8.1448 2.00000 161 -7.9877 2.00000 162 -7.9823 2.00000 163 -7.9488 2.00000 164 -7.9407 2.00000 165 -7.9080 2.00000 166 -7.8333 2.00000 167 -7.7709 2.00000 168 -7.7630 2.00000 169 -7.7250 2.00000 170 -7.6391 2.00000 171 -7.6287 2.00000 172 -7.5634 2.00000 173 -7.4996 2.00000 174 -7.4777 2.00000 175 -7.4711 2.00000 176 -7.4136 2.00000 177 -7.3965 2.00000 178 -7.2821 2.00000 179 -7.2254 2.00000 180 -7.2087 2.00000 181 -7.1798 2.00000 182 -7.1657 2.00000 183 -7.1161 2.00000 184 -7.0858 2.00000 185 -7.0701 2.00000 186 -7.0409 2.00000 187 -7.0232 2.00000 188 -6.9494 2.00000 189 -6.9470 2.00000 190 -6.9016 2.00000 191 -6.9010 2.00000 192 -6.8212 2.00000 193 -6.8195 2.00000 194 -6.7304 2.00000 195 -6.7285 2.00000 196 -6.7086 2.00000 197 -6.6673 2.00000 198 -6.5529 2.00000 199 -6.4593 2.00000 200 -6.3928 2.00000 201 -6.3416 2.00000 202 -6.3162 2.00000 203 -6.2663 2.00000 204 -6.2330 2.00000 205 -6.1980 2.00000 206 -6.1513 2.00000 207 -6.1202 2.00000 208 -6.0984 2.00000 209 -6.0606 2.00000 210 -6.0416 2.00000 211 -6.0392 2.00000 212 -6.0370 2.00000 213 -6.0249 2.00000 214 -6.0118 2.00000 215 -5.9994 2.00000 216 -5.9875 2.00000 217 -5.9698 2.00000 218 -5.9692 2.00000 219 -5.9400 2.00000 220 -5.9198 2.00000 221 -5.8718 2.00000 222 -5.8563 2.00000 223 -5.8552 2.00000 224 -5.8211 2.00000 225 -5.7955 2.00000 226 -5.7752 2.00000 227 -5.7675 2.00000 228 -5.7617 2.00000 229 -5.7247 2.00000 230 -5.6885 2.00000 231 -5.6718 2.00000 232 -5.6485 2.00000 233 -5.6012 2.00000 234 -5.4858 2.00000 235 -5.4670 2.00000 236 -5.4641 2.00000 237 -5.3760 2.00000 238 -5.3316 2.00000 239 -5.2745 2.00000 240 -5.2663 2.00000 241 -5.1773 2.00000 242 -5.1655 2.00000 243 -5.1648 2.00000 244 -5.1488 2.00000 245 -5.1436 2.00000 246 -5.1131 2.00000 247 -5.1099 2.00000 248 -5.1004 2.00000 249 -5.0759 2.00000 250 -5.0482 2.00000 251 -5.0381 2.00000 252 -5.0058 2.00000 253 -5.0021 2.00000 254 -4.9583 2.00000 255 -4.9044 2.00000 256 -4.8984 2.00000 257 -4.8871 2.00000 258 -4.8734 2.00000 259 -4.8190 2.00000 260 -4.8112 2.00000 261 -4.7972 2.00000 262 -4.7454 2.00000 263 -4.7446 2.00000 264 -4.7121 2.00000 265 -4.6916 2.00000 266 -4.5795 2.00000 267 -4.4707 2.00000 268 -4.3719 2.00000 269 -3.8221 2.00000 270 -3.6617 2.00000 271 -3.6555 2.00000 272 -3.5196 2.00000 273 -3.1264 2.00000 274 -3.0808 2.00000 275 -3.0630 2.00000 276 -3.0487 2.00000 277 -3.0037 2.00000 278 -2.9417 2.00000 279 -2.9373 2.00000 280 -2.9202 2.00000 281 -0.0742 0.00000 282 -0.0410 0.00000 283 0.5459 0.00000 284 0.7128 0.00000 285 0.7440 0.00000 286 0.9037 0.00000 287 0.9411 0.00000 288 1.2247 0.00000 289 1.6077 0.00000 290 1.7089 0.00000 291 1.7203 0.00000 292 1.7776 0.00000 293 1.8650 0.00000 294 1.8818 0.00000 295 1.9692 0.00000 296 2.0753 0.00000 297 2.1107 0.00000 298 2.1417 0.00000 299 2.2216 0.00000 300 2.3469 0.00000 301 2.3780 0.00000 302 2.4254 0.00000 303 2.5168 0.00000 304 2.5373 0.00000 305 2.5931 0.00000 306 2.6396 0.00000 307 2.6814 0.00000 308 2.6849 0.00000 309 2.7654 0.00000 310 2.7921 0.00000 311 2.8302 0.00000 312 2.8936 0.00000 313 2.9120 0.00000 314 2.9933 0.00000 315 3.0276 0.00000 316 3.1038 0.00000 317 3.1641 0.00000 318 3.1710 0.00000 319 3.2168 0.00000 320 3.2256 0.00000 321 3.2427 0.00000 322 3.2685 0.00000 323 3.2746 0.00000 324 3.3572 0.00000 325 3.3807 0.00000 326 3.4154 0.00000 327 3.4497 0.00000 328 3.4700 0.00000 329 3.5412 0.00000 330 3.5736 0.00000 331 3.6075 0.00000 332 3.6488 0.00000 333 3.6756 0.00000 334 3.7275 0.00000 335 3.7461 0.00000 336 3.7527 0.00000 337 3.7710 0.00000 338 3.7967 0.00000 339 3.8031 0.00000 340 3.8138 0.00000 341 3.8702 0.00000 342 3.8880 0.00000 343 3.9104 0.00000 344 3.9161 0.00000 345 3.9613 0.00000 346 4.0363 0.00000 347 4.0499 0.00000 348 4.0778 0.00000 349 4.1044 0.00000 350 4.1184 0.00000 351 4.1575 0.00000 352 4.1684 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.095 -0.000 0.001 -0.001 -0.000 0.001 -0.001 -1.095 -1.335 -0.000 0.003 -0.002 -0.000 0.003 -0.002 -0.000 -0.000 -18.263 0.000 0.000 -17.964 0.000 0.000 0.001 0.003 0.000 -18.268 0.007 0.000 -17.968 0.007 -0.001 -0.002 0.000 0.007 -18.260 0.000 0.007 -17.961 -0.000 -0.000 -17.964 0.000 0.000 -17.662 0.000 0.000 0.001 0.003 0.000 -17.968 0.007 0.000 -17.667 0.006 -0.001 -0.002 0.000 0.007 -17.961 0.000 0.006 -17.660 0.000 0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 0.000 0.000 0.002 -0.000 -0.000 0.002 -0.000 -0.000 -0.003 -0.001 0.000 0.003 0.001 0.000 0.003 0.001 0.005 0.001 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.023 0.000 -0.048 0.023 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.197 0.000 -0.224 0.098 0.000 0.190 -0.082 0.000 0.000 -0.008 0.007 0.001 0.000 0.000 3.120 0.000 0.000 -1.112 0.000 0.000 0.058 -0.035 0.000 0.000 0.000 0.047 -0.224 0.000 2.640 0.358 0.000 -0.689 -0.288 0.000 0.000 -0.043 0.007 0.006 -0.023 0.098 0.000 0.358 3.162 0.000 -0.288 -1.131 0.000 0.000 -0.015 -0.025 -0.026 0.000 0.000 -1.112 0.000 0.000 1.115 0.000 0.000 -0.050 0.028 0.000 0.000 0.000 -0.048 0.190 0.000 -0.689 -0.288 0.000 0.747 0.219 0.000 0.000 0.034 -0.005 -0.005 0.023 -0.082 0.000 -0.288 -1.131 0.000 0.219 1.111 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.058 0.000 0.000 -0.050 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.035 0.000 0.000 0.028 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.043 -0.015 0.000 0.034 0.012 0.000 0.000 0.005 -0.001 -0.000 -0.004 0.007 0.000 0.007 -0.025 0.000 -0.005 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.006 -0.026 0.000 -0.005 0.025 0.000 0.000 -0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130410 Edisp (eV): -9.53580 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127590.87932126864.41195************ 0.00000 -0.00000 700.31346 Hartree136590.80049136556.21003************ 0.00000 -0.00000 438.40466 E(xc) -2505.55292 -2509.39898 -2506.61388 -0.00000 0.00000 2.12110 Local ************************255014.68656 0.00000 0.00000 -1091.28871 n-local -683.15363 -691.78111 -680.63570 0.00000 -0.00000 -2.85361 augment 154.24447 169.93432 156.20636 0.00000 0.00000 -2.49868 Kinetic 10153.28301 10373.07099 10182.43048 -0.00000 0.00000 -44.51815 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.71067 -11.23960 -8.36703 0.00000 -0.00000 0.42867 ------------------------------------------------------------------------------------- Total -5.38278 -5.78179 -3.51062 0.00000 0.00000 0.10875 in kB -2.23767 -2.40355 -1.45940 0.00000 0.00000 0.04521 external pressure = -2.03 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.612E+02 -.351E-11 0.133E+04 0.606E+02 0.130E-11 -.133E+04 0.633E+00 0.000E+00 -.135E+01 0.427E-03 -.141E-11 0.464E-02 -.478E+02 0.871E-12 0.869E+03 0.473E+02 0.126E-11 -.866E+03 0.420E+00 0.000E+00 -.317E+01 0.690E-03 -.243E-11 -.842E-03 0.887E+02 -.631E+02 0.676E+03 -.889E+02 0.627E+02 -.673E+03 0.113E+00 0.332E+00 -.247E+01 0.106E-02 0.539E-03 0.211E-03 0.887E+02 0.631E+02 0.676E+03 -.889E+02 -.627E+02 -.673E+03 0.113E+00 -.332E+00 -.247E+01 0.106E-02 -.539E-03 0.211E-03 -.872E+02 0.793E-12 0.775E+03 0.868E+02 0.108E-10 -.775E+03 0.381E+00 0.000E+00 -.629E+00 -.604E-03 0.146E-11 -.605E-03 -.597E+02 -.368E-12 0.135E+04 0.584E+02 -.322E-12 -.134E+04 0.128E+01 0.000E+00 -.251E+01 -.107E-02 0.194E-11 0.173E-02 -.583E+01 -.480E+02 0.135E+04 0.694E+01 0.484E+02 -.135E+04 -.102E+01 -.405E+00 -.304E+01 -.787E-03 -.451E-03 0.292E-02 -.583E+01 0.480E+02 0.135E+04 0.694E+01 -.484E+02 -.135E+04 -.102E+01 0.405E+00 -.304E+01 -.787E-03 0.451E-03 0.292E-02 -.580E+01 0.217E+02 0.231E+03 0.545E+01 -.211E+02 -.230E+03 0.355E+00 -.666E+00 -.111E+01 0.421E-04 0.188E-03 0.515E-03 -.580E+01 -.217E+02 0.231E+03 0.545E+01 0.211E+02 -.230E+03 0.355E+00 0.666E+00 -.111E+01 0.421E-04 -.188E-03 0.515E-03 -.133E+02 0.658E+01 -.129E+03 0.133E+02 -.599E+01 0.131E+03 0.590E-01 -.582E+00 -.195E+01 -.261E-03 0.411E-04 -.101E-02 -.133E+02 -.658E+01 -.129E+03 0.133E+02 0.599E+01 0.131E+03 0.590E-01 0.582E+00 -.195E+01 -.261E-03 -.411E-04 -.101E-02 0.105E+02 -.331E-12 -.154E+03 -.108E+02 0.102E-11 0.155E+03 0.337E+00 0.000E+00 -.146E+01 -.319E-03 0.216E-12 -.866E-03 0.467E+01 -.387E-12 -.138E+03 -.444E+01 0.286E-12 0.139E+03 -.230E+00 0.000E+00 -.132E+01 -.450E-03 -.260E-12 -.723E-03 -.841E+00 0.182E+02 -.152E+03 0.529E+00 -.181E+02 0.154E+03 0.319E+00 -.749E-01 -.187E+01 0.128E-03 0.370E-03 -.878E-03 -.841E+00 -.182E+02 -.152E+03 0.529E+00 0.181E+02 0.154E+03 0.319E+00 0.749E-01 -.187E+01 0.128E-03 -.370E-03 -.878E-03 0.600E+01 0.266E+02 0.804E+02 -.626E+01 -.286E+02 -.763E+02 0.294E+00 0.201E+01 -.421E+01 -.105E-02 -.309E-02 0.312E-03 0.600E+01 -.266E+02 0.804E+02 -.626E+01 0.286E+02 -.763E+02 0.294E+00 -.201E+01 -.421E+01 -.105E-02 0.309E-02 0.312E-03 -.231E+01 0.124E+02 0.104E+03 0.362E+01 -.130E+02 -.104E+03 -.133E+01 0.607E+00 -.525E+00 -.248E-02 0.664E-03 -.376E-02 -.231E+01 -.124E+02 0.104E+03 0.362E+01 0.130E+02 -.104E+03 -.133E+01 -.607E+00 -.525E+00 -.248E-02 -.664E-03 -.376E-02 0.218E+02 0.433E+02 -.860E+03 -.200E+02 -.438E+02 0.867E+03 -.180E+01 0.497E+00 -.688E+01 0.109E-02 -.345E-04 0.220E-05 0.218E+02 -.433E+02 -.860E+03 -.200E+02 0.438E+02 0.867E+03 -.180E+01 -.497E+00 -.688E+01 0.109E-02 0.345E-04 0.220E-05 -.692E+01 0.150E+02 -.847E+03 0.769E+01 -.137E+02 0.855E+03 -.816E+00 -.131E+01 -.770E+01 0.187E-02 0.142E-02 -.550E-02 -.692E+01 -.150E+02 -.847E+03 0.769E+01 0.137E+02 0.855E+03 -.816E+00 0.131E+01 -.770E+01 0.187E-02 -.142E-02 -.550E-02 0.127E+02 -.134E-11 0.864E+03 -.126E+02 0.108E-11 -.864E+03 -.163E+00 0.000E+00 0.126E+00 -.133E-03 -.109E-11 0.129E-02 -.674E+02 -.523E-11 0.290E+03 0.675E+02 0.226E-11 -.290E+03 -.194E+00 0.000E+00 -.764E+00 0.121E-02 -.481E-12 -.845E-03 -.488E+02 -.543E+02 0.622E+03 0.492E+02 0.545E+02 -.621E+03 -.337E+00 -.249E+00 -.696E+00 -.113E-02 -.868E-05 -.647E-05 -.488E+02 0.543E+02 0.622E+03 0.492E+02 -.545E+02 -.621E+03 -.337E+00 0.249E+00 -.696E+00 -.113E-02 0.868E-05 -.647E-05 0.144E+02 -.225E-11 0.100E+04 -.139E+02 0.361E-12 -.100E+04 -.592E+00 0.000E+00 0.558E+00 0.137E-02 0.142E-11 -.754E-03 0.270E+02 -.201E-11 0.110E+04 -.275E+02 -.107E-13 -.110E+04 0.561E+00 0.000E+00 0.631E+00 -.240E-03 0.117E-11 0.249E-02 0.479E+02 -.352E+02 0.110E+04 -.485E+02 0.356E+02 -.110E+04 0.528E+00 -.402E+00 0.102E+01 0.555E-03 -.137E-02 -.253E-03 0.479E+02 0.352E+02 0.110E+04 -.485E+02 -.356E+02 -.110E+04 0.528E+00 0.402E+00 0.102E+01 0.555E-03 0.137E-02 -.253E-03 -.137E+03 -.148E+03 -.145E+03 0.162E+03 0.178E+03 0.163E+03 -.251E+02 -.297E+02 -.179E+02 -.156E-02 -.147E-02 -.354E-02 -.137E+03 0.148E+03 -.145E+03 0.162E+03 -.178E+03 0.163E+03 -.251E+02 0.297E+02 -.179E+02 -.156E-02 0.147E-02 -.354E-02 -.128E+03 0.247E+03 -.258E+02 0.155E+03 -.283E+03 0.315E+02 -.268E+02 0.360E+02 -.580E+01 0.407E-03 -.173E-02 -.731E-03 -.128E+03 -.247E+03 -.258E+02 0.155E+03 0.283E+03 0.315E+02 -.268E+02 -.360E+02 -.580E+01 0.407E-03 0.173E-02 -.731E-03 0.237E+03 0.609E+02 -.131E+03 -.280E+03 -.673E+02 0.147E+03 0.426E+02 0.642E+01 -.163E+02 -.123E-03 0.166E-03 -.138E-02 0.237E+03 -.609E+02 -.131E+03 -.280E+03 0.673E+02 0.147E+03 0.426E+02 -.642E+01 -.163E+02 -.123E-03 -.166E-03 -.138E-02 -.927E+02 -.198E+03 -.861E+02 0.107E+03 0.236E+03 0.979E+02 -.145E+02 -.379E+02 -.119E+02 -.162E-02 -.841E-03 -.164E-02 -.927E+02 0.198E+03 -.861E+02 0.107E+03 -.236E+03 0.979E+02 -.145E+02 0.379E+02 -.119E+02 -.162E-02 0.841E-03 -.164E-02 -.668E+02 0.216E+03 -.704E+02 0.754E+02 -.256E+03 0.823E+02 -.854E+01 0.398E+02 -.120E+02 -.175E-02 0.435E-02 -.337E-02 -.668E+02 -.216E+03 -.704E+02 0.754E+02 0.256E+03 0.823E+02 -.854E+01 -.398E+02 -.120E+02 -.175E-02 -.435E-02 -.337E-02 0.204E+03 -.303E+02 0.866E+01 -.242E+03 0.412E+02 -.164E+01 0.377E+02 -.109E+02 -.704E+01 0.170E-02 -.632E-03 -.153E-02 0.204E+03 0.303E+02 0.866E+01 -.242E+03 -.412E+02 -.164E+01 0.377E+02 0.109E+02 -.704E+01 0.170E-02 0.632E-03 -.153E-02 0.156E+02 -.202E+02 0.612E+03 -.209E+02 0.308E+02 -.645E+03 0.528E+01 -.106E+02 0.328E+02 -.157E-03 -.498E-04 0.128E-02 0.156E+02 0.202E+02 0.612E+03 -.209E+02 -.308E+02 -.645E+03 0.528E+01 0.106E+02 0.328E+02 -.157E-03 0.498E-04 0.128E-02 -.664E+02 0.193E+02 0.651E+03 0.742E+02 -.185E+02 -.692E+03 -.779E+01 -.779E+00 0.413E+02 -.426E-03 0.524E-03 0.334E-02 -.664E+02 -.193E+02 0.651E+03 0.742E+02 0.185E+02 -.692E+03 -.779E+01 0.779E+00 0.413E+02 -.426E-03 -.524E-03 0.334E-02 0.130E+03 0.261E-11 -.162E+03 -.942E+02 0.123E-11 0.179E+03 -.362E+02 0.000E+00 -.164E+02 -.373E-03 -.409E-12 -.687E-03 -.371E+02 0.467E+02 0.626E+03 0.590E+02 -.289E+02 -.631E+03 -.219E+02 -.179E+02 0.530E+01 0.150E-02 0.586E-03 0.181E-02 -.371E+02 -.467E+02 0.626E+03 0.590E+02 0.289E+02 -.631E+03 -.219E+02 0.179E+02 0.530E+01 0.150E-02 -.586E-03 0.181E-02 -.187E+03 -.113E+03 -.220E+03 0.209E+03 0.110E+03 0.257E+03 -.222E+02 0.246E+01 -.368E+02 -.144E-02 0.258E-03 -.321E-03 -.187E+03 0.113E+03 -.220E+03 0.209E+03 -.110E+03 0.257E+03 -.222E+02 -.246E+01 -.368E+02 -.144E-02 -.258E-03 -.321E-03 -.228E+02 0.156E+03 -.298E+03 -.512E+01 -.148E+03 0.324E+03 0.279E+02 -.879E+01 -.257E+02 0.171E-02 0.204E-02 -.103E-02 -.228E+02 -.156E+03 -.298E+03 -.512E+01 0.148E+03 0.324E+03 0.279E+02 0.879E+01 -.257E+02 0.171E-02 -.204E-02 -.103E-02 0.473E+02 0.677E+02 0.542E+03 -.569E+02 -.427E+02 -.558E+03 0.964E+01 -.250E+02 0.162E+02 -.523E-03 0.641E-03 0.975E-03 0.473E+02 -.677E+02 0.542E+03 -.569E+02 0.427E+02 -.558E+03 0.964E+01 0.250E+02 0.162E+02 -.523E-03 -.641E-03 0.975E-03 0.738E+02 -.250E+03 -.654E+03 -.845E+02 0.285E+03 0.643E+03 0.108E+02 -.348E+02 0.112E+02 -.913E-03 0.825E-03 -.293E-02 0.738E+02 0.250E+03 -.654E+03 -.845E+02 -.285E+03 0.643E+03 0.108E+02 0.348E+02 0.112E+02 -.913E-03 -.825E-03 -.293E-02 0.133E+03 0.288E+03 -.746E+03 -.149E+03 -.321E+03 0.740E+03 0.161E+02 0.334E+02 0.644E+01 0.355E-03 0.740E-03 -.395E-02 0.133E+03 -.288E+03 -.746E+03 -.149E+03 0.321E+03 0.740E+03 0.161E+02 -.334E+02 0.644E+01 0.355E-03 -.740E-03 -.395E-02 -.260E+03 0.201E+02 -.650E+03 0.296E+03 -.147E+02 0.636E+03 -.361E+02 -.545E+01 0.139E+02 0.160E-02 -.367E-03 -.326E-02 -.260E+03 -.201E+02 -.650E+03 0.296E+03 0.147E+02 0.636E+03 -.361E+02 0.545E+01 0.139E+02 0.160E-02 0.367E-03 -.326E-02 0.183E+03 -.198E+03 -.726E+03 -.204E+03 0.226E+03 0.718E+03 0.208E+02 -.279E+02 0.813E+01 -.533E-03 0.122E-02 -.333E-02 0.183E+03 0.198E+03 -.726E+03 -.204E+03 -.226E+03 0.718E+03 0.208E+02 0.279E+02 0.813E+01 -.533E-03 -.122E-02 -.333E-02 0.135E+03 0.221E+03 -.660E+03 -.152E+03 -.247E+03 0.649E+03 0.171E+02 0.263E+02 0.112E+02 -.198E-02 0.239E-03 -.256E-02 0.135E+03 -.221E+03 -.660E+03 -.152E+03 0.247E+03 0.649E+03 0.171E+02 -.263E+02 0.112E+02 -.198E-02 -.239E-03 -.256E-02 -.281E+03 0.518E+02 -.747E+03 0.320E+03 -.590E+02 0.742E+03 -.398E+02 0.723E+01 0.528E+01 0.566E-03 0.136E-02 -.343E-02 -.281E+03 -.518E+02 -.747E+03 0.320E+03 0.590E+02 0.742E+03 -.398E+02 -.723E+01 0.528E+01 0.566E-03 -.136E-02 -.343E-02 -.146E+01 0.483E+02 -.125E+04 0.618E+01 -.474E+02 0.131E+04 -.472E+01 -.910E+00 -.531E+02 0.110E-02 0.129E-02 0.144E-02 -.146E+01 -.483E+02 -.125E+04 0.618E+01 0.474E+02 0.131E+04 -.472E+01 0.910E+00 -.531E+02 0.110E-02 -.129E-02 0.144E-02 0.317E+02 0.231E+02 -.125E+04 -.386E+02 -.245E+02 0.130E+04 0.691E+01 0.144E+01 -.537E+02 -.218E-02 0.175E-03 -.109E-02 0.317E+02 -.231E+02 -.125E+04 -.386E+02 0.245E+02 0.130E+04 0.691E+01 -.144E+01 -.537E+02 -.218E-02 -.175E-03 -.109E-02 -.131E+03 0.179E-11 -.605E+03 0.100E+03 0.189E-11 0.587E+03 0.313E+02 0.000E+00 0.185E+02 -.186E-02 -.244E-12 -.566E-02 0.140E+03 0.215E-11 -.260E+03 -.105E+03 0.187E-11 0.269E+03 -.355E+02 0.000E+00 -.856E+01 -.173E-03 0.622E-12 -.112E-02 -.143E+03 0.221E-11 -.571E+03 0.112E+03 0.119E-11 0.560E+03 0.310E+02 0.000E+00 0.103E+02 -.143E-02 0.446E-12 0.186E-02 -.290E+01 -.670E+02 0.902E+03 -.525E+01 0.995E+02 -.907E+03 0.818E+01 -.325E+02 0.555E+01 -.202E-03 -.758E-03 0.158E-02 -.290E+01 0.670E+02 0.902E+03 -.525E+01 -.995E+02 -.907E+03 0.818E+01 0.325E+02 0.555E+01 -.202E-03 0.758E-03 0.158E-02 0.125E+03 -.127E+03 -.576E+03 -.124E+03 0.126E+03 0.538E+03 -.279E+00 0.103E+01 0.383E+02 0.844E-03 0.183E-02 -.299E-02 0.125E+03 0.127E+03 -.576E+03 -.124E+03 -.126E+03 0.538E+03 -.279E+00 -.103E+01 0.383E+02 0.844E-03 -.183E-02 -.299E-02 0.102E+03 0.169E+03 -.537E+03 -.109E+03 -.170E+03 0.502E+03 0.693E+01 0.109E+01 0.357E+02 0.639E-03 0.882E-03 -.180E-02 0.102E+03 -.169E+03 -.537E+03 -.109E+03 0.170E+03 0.502E+03 0.693E+01 -.109E+01 0.357E+02 0.639E-03 -.882E-03 -.180E-02 0.140E+02 0.339E+01 0.867E+03 0.732E+01 0.625E+01 -.844E+03 -.213E+02 -.961E+01 -.236E+02 -.228E-03 -.137E-04 0.191E-02 0.140E+02 -.339E+01 0.867E+03 0.732E+01 -.625E+01 -.844E+03 -.213E+02 0.961E+01 -.236E+02 -.228E-03 0.137E-04 0.191E-02 0.637E+02 0.167E-11 0.278E+03 -.407E+02 0.652E-12 -.246E+03 -.230E+02 0.000E+00 -.322E+02 -.130E-02 0.109E-11 0.174E-02 -.132E+03 -.303E-11 -.941E+03 0.135E+03 0.608E-12 0.901E+03 -.290E+01 0.000E+00 0.401E+02 -.380E-02 -.133E-12 -.312E-02 0.404E+02 0.462E-12 0.892E+02 -.421E+02 0.218E-12 -.975E+02 0.167E+01 0.000E+00 0.833E+01 0.120E-04 -.721E-13 0.638E-04 0.913E+02 0.575E-13 -.882E+02 -.985E+02 0.278E-12 0.926E+02 0.721E+01 0.000E+00 -.446E+01 0.340E-03 -.600E-13 -.406E-03 0.532E+02 0.105E+02 0.150E+03 -.589E+02 -.107E+02 -.153E+03 0.574E+01 0.196E+00 0.379E+01 0.141E-03 0.325E-03 0.592E-03 0.532E+02 -.105E+02 0.150E+03 -.589E+02 0.107E+02 -.153E+03 0.574E+01 -.196E+00 0.379E+01 0.141E-03 -.325E-03 0.592E-03 -.159E+01 0.539E+02 0.309E+02 0.143E+01 -.592E+02 -.257E+02 0.149E+00 0.529E+01 -.515E+01 -.790E-05 0.475E-03 0.268E-03 -.159E+01 -.539E+02 0.309E+02 0.143E+01 0.592E+02 -.257E+02 0.149E+00 -.529E+01 -.515E+01 -.790E-05 -.475E-03 0.268E-03 -.423E+02 -.685E+01 0.733E+02 0.451E+02 0.522E+01 -.809E+02 -.282E+01 0.169E+01 0.755E+01 -.151E-03 -.240E-03 -.215E-03 -.423E+02 0.685E+01 0.733E+02 0.451E+02 -.522E+01 -.809E+02 -.282E+01 -.169E+01 0.755E+01 -.151E-03 0.240E-03 -.215E-03 0.198E+02 -.445E+02 -.174E+02 -.269E+02 0.479E+02 0.169E+02 0.704E+01 -.339E+01 0.557E+00 -.109E-03 -.354E-03 -.162E-03 0.198E+02 0.445E+02 -.174E+02 -.269E+02 -.479E+02 0.169E+02 0.704E+01 0.339E+01 0.557E+00 -.109E-03 0.354E-03 -.162E-03 -.654E+02 0.266E+02 -.609E+02 0.734E+02 -.256E+02 0.625E+02 -.792E+01 -.110E+01 -.156E+01 -.255E-03 0.500E-03 -.678E-03 -.654E+02 -.266E+02 -.609E+02 0.734E+02 0.256E+02 0.625E+02 -.792E+01 0.110E+01 -.156E+01 -.255E-03 -.500E-03 -.678E-03 -.306E+01 0.540E+02 0.512E+02 0.208E+01 -.581E+02 -.584E+02 0.101E+01 0.411E+01 0.713E+01 0.818E-04 0.756E-03 -.227E-03 -.306E+01 -.540E+02 0.512E+02 0.208E+01 0.581E+02 -.584E+02 0.101E+01 -.411E+01 0.713E+01 0.818E-04 -.756E-03 -.227E-03 0.931E+01 0.886E+02 0.980E+02 -.945E+01 -.965E+02 -.993E+02 0.149E+00 0.786E+01 0.132E+01 -.256E-04 0.294E-03 0.298E-03 0.931E+01 -.886E+02 0.980E+02 -.945E+01 0.965E+02 -.993E+02 0.149E+00 -.786E+01 0.132E+01 -.256E-04 -.294E-03 0.298E-03 -.151E+02 0.313E+01 0.133E+02 0.185E+02 -.200E+01 -.729E+01 -.344E+01 -.115E+01 -.604E+01 -.110E-04 0.849E-04 0.191E-03 -.151E+02 -.313E+01 0.133E+02 0.185E+02 0.200E+01 -.729E+01 -.344E+01 0.115E+01 -.604E+01 -.110E-04 -.849E-04 0.191E-03 -.347E+02 -.150E-11 -.220E+03 0.355E+02 0.332E-12 0.229E+03 -.705E+00 0.000E+00 -.851E+01 -.246E-03 0.229E-13 -.612E-03 -.955E+02 -.190E-12 -.590E+02 0.103E+03 0.460E-12 0.555E+02 -.782E+01 0.000E+00 0.352E+01 -.675E-03 -.784E-13 -.268E-03 0.443E+02 -.921E-13 0.529E+02 -.470E+02 0.255E-12 -.606E+02 0.272E+01 0.000E+00 0.763E+01 0.136E-03 0.129E-12 -.184E-03 -.397E+02 -.156E-12 -.180E+03 0.408E+02 0.179E-12 0.187E+03 -.108E+01 0.000E+00 -.700E+01 0.670E-04 0.297E-13 0.263E-03 0.936E+02 0.779E-13 -.115E+03 -.100E+03 0.232E-12 0.120E+03 0.667E+01 0.000E+00 -.521E+01 0.946E-04 0.861E-13 -.162E-03 -.105E+03 -.177E-12 -.516E+02 0.112E+03 0.876E-13 0.478E+02 -.761E+01 0.000E+00 0.376E+01 0.384E-03 0.759E-13 -.222E-03 -.507E+02 0.219E+02 0.971E+02 0.558E+02 -.243E+02 -.933E+02 -.508E+01 0.237E+01 -.378E+01 -.123E-03 -.118E-03 0.204E-03 -.507E+02 -.219E+02 0.971E+02 0.558E+02 0.243E+02 -.933E+02 -.508E+01 -.237E+01 -.378E+01 -.123E-03 0.118E-03 0.204E-03 0.198E+02 0.487E+02 0.193E+03 -.219E+02 -.548E+02 -.197E+03 0.211E+01 0.609E+01 0.401E+01 -.170E-04 -.121E-03 0.263E-03 0.198E+02 -.487E+02 0.193E+03 -.219E+02 0.548E+02 -.197E+03 0.211E+01 -.609E+01 0.401E+01 -.170E-04 0.121E-03 0.263E-03 0.627E+02 -.186E+02 -.168E+03 -.694E+02 0.168E+02 0.173E+03 0.662E+01 0.182E+01 -.454E+01 0.182E-03 0.370E-03 -.480E-03 0.627E+02 0.186E+02 -.168E+03 -.694E+02 -.168E+02 0.173E+03 0.662E+01 -.182E+01 -.454E+01 0.182E-03 -.370E-03 -.480E-03 -.978E+01 -.460E+02 -.162E+03 0.156E+02 0.494E+02 0.166E+03 -.579E+01 -.338E+01 -.375E+01 -.428E-03 0.185E-03 -.681E-03 -.978E+01 0.460E+02 -.162E+03 0.156E+02 -.494E+02 0.166E+03 -.579E+01 0.338E+01 -.375E+01 -.428E-03 -.185E-03 -.681E-03 0.458E+02 0.166E+02 -.187E+03 -.505E+02 -.140E+02 0.193E+03 0.471E+01 -.262E+01 -.614E+01 0.670E-04 0.157E-03 -.367E-03 0.458E+02 -.166E+02 -.187E+03 -.505E+02 0.140E+02 0.193E+03 0.471E+01 0.262E+01 -.614E+01 0.670E-04 -.157E-03 -.367E-03 -.114E+02 0.506E+02 -.134E+03 0.170E+02 -.538E+02 0.137E+03 -.561E+01 0.319E+01 -.232E+01 0.121E-05 -.871E-04 -.281E-03 -.114E+02 -.506E+02 -.134E+03 0.170E+02 0.538E+02 0.137E+03 -.561E+01 -.319E+01 -.232E+01 0.121E-05 0.871E-04 -.281E-03 0.179E+02 0.690E+02 0.167E+03 -.193E+02 -.766E+02 -.169E+03 0.130E+01 0.754E+01 0.164E+01 0.995E-04 -.173E-03 0.184E-03 0.179E+02 -.690E+02 0.167E+03 -.193E+02 0.766E+02 -.169E+03 0.130E+01 -.754E+01 0.164E+01 0.995E-04 0.173E-03 0.184E-03 0.460E+02 -.376E+02 0.198E+03 -.505E+02 0.425E+02 -.203E+03 0.444E+01 -.489E+01 0.434E+01 0.118E-03 -.182E-03 0.304E-03 0.460E+02 0.376E+02 0.198E+03 -.505E+02 -.425E+02 -.203E+03 0.444E+01 0.489E+01 0.434E+01 0.118E-03 0.182E-03 0.304E-03 -.168E+02 0.673E-12 0.147E+03 0.196E+02 0.160E-12 -.153E+03 -.279E+01 0.000E+00 0.679E+01 0.719E-04 0.189E-12 0.547E-04 0.624E+02 -.779E-13 -.208E+03 -.699E+02 0.134E-12 0.212E+03 0.742E+01 0.000E+00 -.420E+01 0.702E-03 -.312E-13 -.613E-03 0.852E+02 -.404E-12 0.525E+02 -.934E+02 -.400E-14 -.531E+02 0.821E+01 0.000E+00 0.556E+00 0.149E-03 0.220E-12 -.477E-04 -.826E+02 0.885E-14 -.207E+03 0.892E+02 0.490E-13 0.212E+03 -.658E+01 0.000E+00 -.543E+01 -.105E-03 -.366E-13 -.507E-03 ----------------------------------------------------------------------------------------------- 0.660E+02 0.361E-10 0.132E+03 -.284E-12 0.260E-12 0.583E-11 -.660E+02 0.000E+00 -.132E+03 -.163E-01 0.382E-11 -.737E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.92967 8.02780 1.58025 0.002991 0.000000 0.002608 4.45042 8.02780 4.10785 0.002255 0.000000 -0.009919 5.59536 13.18680 4.54934 -0.001986 0.001484 -0.000014 5.59536 2.86880 4.54934 -0.001986 -0.001484 -0.000014 0.03860 0.00000 4.19950 -0.000673 0.000000 0.003172 3.42129 0.00000 1.33923 0.000335 0.000000 -0.000717 2.87650 4.95269 2.19546 0.001828 0.002902 -0.002990 2.87650 11.10291 2.19546 0.001828 -0.002902 -0.002990 8.88249 12.19209 3.26520 0.001602 -0.009035 -0.010678 8.88249 3.86351 3.26520 0.001602 0.009035 -0.010678 1.39179 12.18168 7.97423 -0.002457 0.003779 0.003072 1.39179 3.87392 7.97423 -0.002457 -0.003779 0.003072 8.39842 0.00000 8.23129 0.015141 0.000000 0.006834 3.47009 8.02780 8.00076 0.003575 0.000000 -0.012234 6.14199 11.81154 8.21466 0.016502 -0.007517 0.001640 6.14199 4.24406 8.21466 0.016502 0.007517 0.001640 8.52706 13.36684 6.15253 0.023724 -0.019311 0.015787 8.52706 2.68876 6.15253 0.023724 0.019311 0.015787 3.78955 10.75410 5.96389 -0.036001 -0.004130 -0.015422 3.78955 5.30150 5.96389 -0.036001 0.004130 -0.015422 8.52300 13.27946 9.88987 0.001108 0.032052 -0.043281 8.52300 2.77614 9.88987 0.001108 -0.032052 -0.043281 3.54978 10.75870 9.82829 -0.010778 -0.036830 -0.026383 3.54978 5.29690 9.82829 -0.010778 0.036830 -0.026383 1.37045 8.02780 2.80124 0.001904 0.000000 -0.000276 7.54328 8.02780 4.89066 -0.000191 0.000000 0.006337 2.77734 14.11793 3.69024 -0.001467 0.000411 0.001195 2.77734 1.93767 3.69024 -0.001467 -0.000411 0.001195 6.45754 0.00000 1.98365 -0.000979 0.000000 0.002591 0.41912 0.00000 1.01646 -0.001821 0.000000 0.004858 5.69100 5.70539 1.19055 0.001447 -0.003903 -0.002778 5.69100 10.35021 1.19055 0.001447 0.003903 -0.002778 4.73320 11.69264 6.60964 0.017253 -0.007846 0.003121 4.73320 4.36296 6.60964 0.017253 0.007846 0.003121 9.48266 12.28446 6.43392 0.020424 -0.016374 -0.001255 9.48266 3.77114 6.43392 0.020424 0.016374 -0.001255 7.18536 13.07690 6.65903 -0.028616 -0.000369 -0.011322 7.18536 2.97870 6.65903 -0.028616 0.000369 -0.011322 9.04254 14.68660 6.61191 -0.006876 0.006061 -0.021864 9.04254 1.36900 6.61191 -0.006876 -0.006061 -0.021864 3.99906 9.36797 6.43565 0.012676 -0.037193 0.027183 3.99906 6.68763 6.43565 0.012676 0.037193 0.027183 2.37269 11.19665 6.21421 -0.021157 0.026477 -0.010150 2.37269 4.85895 6.21421 -0.021157 -0.026477 -0.010150 8.41833 13.49989 4.62367 -0.015283 0.008326 0.030598 8.41833 2.55571 4.62367 -0.015283 -0.008326 0.030598 4.03398 10.77226 4.48417 0.010923 0.026299 -0.036503 4.03398 5.28334 4.48417 0.010923 -0.026299 -0.036503 1.51349 8.02780 7.09654 -0.019662 0.000000 0.007850 7.78858 10.52080 3.22576 -0.015220 -0.023038 -0.004863 7.78858 5.53480 3.22576 -0.015220 0.023038 -0.004863 2.09798 14.01124 7.09834 -0.009919 -0.003818 0.006875 2.09798 2.04436 7.09834 -0.009919 0.003818 0.006875 7.27806 10.15504 7.46710 -0.029475 -0.001676 0.028890 7.27806 5.90056 7.46710 -0.029475 0.001676 0.028890 0.80682 11.00125 4.01203 0.010264 -0.011948 0.013830 0.80682 5.05435 4.01203 0.010264 0.011948 0.013830 2.94348 11.99129 9.19218 0.027263 0.012419 -0.004955 2.94348 4.06431 9.19218 0.027263 -0.012419 -0.004955 7.74613 12.06748 9.41476 0.013673 0.000553 0.020987 7.74613 3.98812 9.41476 0.013673 -0.000553 0.020987 0.23896 13.25145 9.18661 -0.009712 -0.031131 0.025907 0.23896 2.80415 9.18661 -0.009712 0.031131 0.025907 7.77047 14.50742 9.37718 -0.010455 -0.006800 0.016592 7.77047 1.54818 9.37718 -0.010455 0.006800 0.016592 2.83595 9.56731 9.15630 0.009349 0.010650 0.014261 2.83595 6.48829 9.15630 0.009349 -0.010650 0.014261 4.98352 10.71622 9.42185 0.015145 0.016039 -0.014723 4.98352 5.33938 9.42185 0.015145 -0.016039 -0.014723 8.64960 13.31373 11.32347 0.003212 -0.008755 0.007408 8.64960 2.74187 11.32347 0.003212 0.008755 0.007408 3.36471 10.72061 11.25230 -0.004609 0.009782 0.006884 3.36471 5.33499 11.25230 -0.004609 -0.009782 0.006884 5.35854 8.02780 8.75348 -0.050272 0.000000 -0.017348 6.51962 0.00000 7.33247 -0.018325 0.000000 -0.010596 0.75376 0.00000 8.80953 0.015907 0.000000 0.023281 0.59889 2.95699 2.00336 0.009710 -0.009421 0.012851 0.59889 13.09861 2.00336 0.009710 0.009421 0.012851 5.27968 13.63924 8.75223 0.006679 0.007835 -0.012115 5.27968 2.41636 8.75223 0.006679 -0.007835 -0.012115 0.40685 10.38500 8.60205 -0.002798 0.002210 0.000229 0.40685 5.67060 8.60205 -0.002798 -0.002210 0.000229 7.30827 3.10268 2.05097 -0.009578 0.006830 0.002424 7.30827 12.95292 2.05097 -0.009578 -0.006830 0.002424 5.36305 0.00000 4.81132 -0.033258 0.000000 0.009964 1.03371 0.00000 11.39299 0.005020 0.000000 -0.062119 1.30013 8.02780 6.15147 0.004149 0.000000 -0.006768 0.67317 8.02780 7.58519 0.009662 0.000000 0.019469 6.94339 10.47473 2.67364 0.018894 -0.003994 0.005043 6.94339 5.58087 2.67364 0.018894 0.003994 0.005043 7.75282 9.79693 3.91237 0.006587 0.007862 -0.013394 7.75282 6.25867 3.91237 0.006587 -0.007862 -0.013394 2.40795 13.81987 6.19123 -0.003208 0.008631 0.000067 2.40795 2.23573 6.19123 -0.003208 -0.008631 0.000067 1.20957 14.43484 6.99179 0.000927 0.007375 -0.000599 1.20957 1.62076 6.99179 0.000927 -0.007375 -0.000599 8.24041 10.27560 7.62825 0.036977 0.003511 0.028116 8.24041 5.78000 7.62825 0.036977 -0.003511 0.028116 7.18246 9.67688 6.62314 0.001927 -0.009238 -0.020516 7.18246 6.37872 6.62314 0.001927 0.009238 -0.020516 0.79392 10.02794 3.85867 -0.000868 0.002065 -0.004130 0.79392 6.02766 3.85867 -0.000868 -0.002065 -0.004130 1.31106 11.14534 4.87911 -0.002920 0.002721 -0.010362 1.31106 4.91026 4.87911 -0.002920 -0.002721 -0.010362 5.46036 8.02780 9.71918 0.004809 0.000000 0.001621 6.24767 8.02780 8.37129 0.037257 0.000000 -0.024607 6.17460 0.00000 6.41456 0.007538 0.000000 0.008158 0.92436 0.00000 9.80269 -0.025032 0.000000 -0.002816 5.74258 0.00000 7.91575 0.003430 0.000000 0.001422 1.62396 0.00000 8.38461 -0.005272 0.000000 -0.005714 1.35877 2.59505 2.56955 -0.012548 0.008375 -0.006969 1.35877 13.46055 2.56955 -0.012548 -0.008375 -0.006969 0.32539 2.14828 1.48779 -0.000610 0.001077 0.000403 0.32539 13.90732 1.48779 -0.000610 -0.001077 0.000403 4.50914 13.43283 9.32141 -0.018521 -0.007344 -0.004523 4.50914 2.62277 9.32141 -0.018521 0.007344 -0.004523 6.01273 14.07213 9.26648 0.012899 -0.000806 -0.006011 6.01273 1.98347 9.26648 0.012899 0.000806 -0.006011 9.46004 10.69287 9.35661 0.003557 0.003005 0.005982 9.46004 5.36273 9.35661 0.003557 -0.003005 0.005982 1.23489 9.92255 8.96520 0.013936 -0.001692 0.002316 1.23489 6.13305 8.96520 0.013936 0.001692 0.002316 7.12802 2.15468 1.82830 -0.003463 0.008329 0.001942 7.12802 13.90092 1.82830 -0.003463 -0.008329 0.001942 6.74445 3.69624 1.49900 0.000614 -0.005472 0.004463 6.74445 12.35936 1.49900 0.000614 0.005472 0.004463 5.71666 0.00000 3.87712 -0.003551 0.000000 -0.010061 0.20371 0.00000 11.89599 -0.067771 0.000000 0.024235 4.38900 0.00000 4.72323 0.018270 0.000000 -0.000696 1.76453 0.00000 12.02697 0.013405 0.000000 0.036939 ----------------------------------------------------------------------------------- total drift: -0.049751 0.000000 -0.016020 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4520760089 eV energy without entropy= -680.4520760089 energy(sigma->0) = -680.45207601 d Force = 0.9025253E-03[ 0.617E-03, 0.119E-02] d Energy = 0.8930178E-03 0.951E-05 d Force = 0.4232445E+01[ 0.424E+01, 0.423E+01] d Ewald = 0.4232443E+01 0.185E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.4923767E-02 (-0.2242331E+00) number of electron 559.9999983 magnetization augmentation part 34.9586242 magnetization free energy = -0.670911353959E+03 energy without entropy= -0.670911353959E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4495880E-02 (-0.5176837E-02) number of electron 559.9999983 magnetization augmentation part 34.9594152 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8623 0.8623 free energy = -0.670915849840E+03 energy without entropy= -0.670915849840E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3272502E-03 (-0.1229330E-03) number of electron 559.9999983 magnetization augmentation part 34.9588619 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3876 1.0308 1.7443 free energy = -0.670915522589E+03 energy without entropy= -0.670915522589E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.9759331E-04 (-0.1404351E-03) number of electron 559.9999983 magnetization augmentation part 34.9585247 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2456 1.9164 0.9102 0.9102 free energy = -0.670915424996E+03 energy without entropy= -0.670915424996E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2034373E-04 (-0.2773076E-04) number of electron 559.9999983 magnetization augmentation part 34.9586580 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3273 2.4713 0.8651 0.9865 0.9865 free energy = -0.670915404652E+03 energy without entropy= -0.670915404652E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1441476E-05 (-0.6802136E-05) number of electron 559.9999983 magnetization augmentation part 34.9586580 magnetization free energy = -0.670915406094E+03 energy without entropy= -0.670915406094E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0974 2 -39.8244 3 -39.6001 4 -39.6001 5 -39.9218 6 -40.5902 7 -40.5019 8 -40.5019 9 -44.2157 10 -44.2157 11 -42.3900 12 -42.3900 13 -42.3280 14 -42.3748 15 -42.3220 16 -42.3220 17 -99.0704 18 -99.0704 19 -98.7467 20 -98.7467 21 -97.1124 22 -97.1124 23 -97.1891 24 -97.1891 25 -98.1859 26 -98.3779 27 -98.2092 28 -98.2092 29 -98.1065 30 -97.5118 31 -98.1402 32 -98.1402 33 -78.2898 34 -78.2898 35 -78.5179 36 -78.5179 37 -78.5146 38 -78.5146 39 -78.6865 40 -78.6865 41 -78.2948 42 -78.2948 43 -78.4342 44 -78.4342 45 -78.9713 46 -78.9713 47 -78.2785 48 -78.2785 49 -79.3746 50 -80.3041 51 -80.3041 52 -78.9135 53 -78.9135 54 -79.0363 55 -79.0363 56 -80.0067 57 -80.0067 58 -76.9996 59 -76.9996 60 -76.8986 61 -76.8986 62 -76.8357 63 -76.8357 64 -76.9934 65 -76.9934 66 -77.1661 67 -77.1661 68 -76.9111 69 -76.9111 70 -76.1944 71 -76.1944 72 -76.2524 73 -76.2524 74 -78.5483 75 -78.6267 76 -77.9745 77 -80.2183 78 -80.2183 79 -78.1637 80 -78.1637 81 -78.5197 82 -78.5197 83 -80.3631 84 -80.3631 85 -79.5749 86 -77.9638 87 -43.4454 88 -43.1975 89 -43.3044 90 -43.3044 91 -43.5440 92 -43.5440 93 -42.7812 94 -42.7812 95 -42.4156 96 -42.4156 97 -42.4784 98 -42.4784 99 -42.9258 100 -42.9258 101 -43.6483 102 -43.6483 103 -42.6695 104 -42.6695 105 -42.3626 106 -42.5384 107 -42.3329 108 -40.8625 109 -42.5688 110 -42.2647 111 -43.2223 112 -43.2223 113 -43.4083 114 -43.4083 115 -41.7809 116 -41.7809 117 -41.4346 118 -41.4346 119 -42.1338 120 -42.1338 121 -41.3709 122 -41.3709 123 -43.6670 124 -43.6670 125 -43.8023 126 -43.8023 127 -42.9145 128 -41.7800 129 -43.4537 130 -42.0531 E-fermi : -2.6568 XC(G=0): -3.8804 alpha+bet : -3.0568 Fermi energy: -2.6568294114 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7980 2.00000 2 -33.3052 2.00000 3 -33.2245 2.00000 4 -33.2244 2.00000 5 -32.6381 2.00000 6 -32.5525 2.00000 7 -32.3425 2.00000 8 -32.3421 2.00000 9 -27.4986 2.00000 10 -27.4911 2.00000 11 -27.1340 2.00000 12 -27.1267 2.00000 13 -25.5450 2.00000 14 -25.5386 2.00000 15 -25.4522 2.00000 16 -25.4466 2.00000 17 -24.9965 2.00000 18 -24.9946 2.00000 19 -24.7906 2.00000 20 -24.7878 2.00000 21 -24.7578 2.00000 22 -24.7559 2.00000 23 -24.5231 2.00000 24 -24.5213 2.00000 25 -24.2473 2.00000 26 -24.0952 2.00000 27 -23.7395 2.00000 28 -23.7148 2.00000 29 -23.7145 2.00000 30 -23.6965 2.00000 31 -23.3882 2.00000 32 -23.3501 2.00000 33 -23.3324 2.00000 34 -23.2938 2.00000 35 -23.2874 2.00000 36 -23.2756 2.00000 37 -23.1913 2.00000 38 -23.1779 2.00000 39 -23.0846 2.00000 40 -23.0784 2.00000 41 -23.0449 2.00000 42 -22.9875 2.00000 43 -22.9237 2.00000 44 -22.9132 2.00000 45 -22.8575 2.00000 46 -22.7963 2.00000 47 -22.7899 2.00000 48 -22.7733 2.00000 49 -22.7663 2.00000 50 -22.4226 2.00000 51 -21.4714 2.00000 52 -21.4635 2.00000 53 -21.4009 2.00000 54 -21.3915 2.00000 55 -21.3383 2.00000 56 -21.3319 2.00000 57 -21.3144 2.00000 58 -21.2906 2.00000 59 -21.2758 2.00000 60 -21.2614 2.00000 61 -21.2410 2.00000 62 -21.2254 2.00000 63 -18.0131 2.00000 64 -17.9110 2.00000 65 -17.8429 2.00000 66 -17.7927 2.00000 67 -17.7778 2.00000 68 -17.6840 2.00000 69 -17.6701 2.00000 70 -17.3091 2.00000 71 -17.2394 2.00000 72 -17.1809 2.00000 73 -17.1487 2.00000 74 -16.8341 2.00000 75 -16.7889 2.00000 76 -16.7677 2.00000 77 -16.7422 2.00000 78 -16.7274 2.00000 79 -16.7188 2.00000 80 -16.6527 2.00000 81 -16.6512 2.00000 82 -16.5428 2.00000 83 -16.1646 2.00000 84 -16.1554 2.00000 85 -16.0895 2.00000 86 -16.0665 2.00000 87 -16.0530 2.00000 88 -16.0337 2.00000 89 -15.9043 2.00000 90 -15.8869 2.00000 91 -15.8650 2.00000 92 -15.8585 2.00000 93 -15.8450 2.00000 94 -15.8397 2.00000 95 -13.4645 2.00000 96 -13.3089 2.00000 97 -13.1958 2.00000 98 -13.1129 2.00000 99 -12.9948 2.00000 100 -12.8268 2.00000 101 -12.6500 2.00000 102 -12.5500 2.00000 103 -12.4096 2.00000 104 -12.3596 2.00000 105 -12.2367 2.00000 106 -12.2281 2.00000 107 -12.1591 2.00000 108 -12.0412 2.00000 109 -11.8515 2.00000 110 -11.8390 2.00000 111 -11.7248 2.00000 112 -11.6528 2.00000 113 -11.6524 2.00000 114 -11.5979 2.00000 115 -11.5390 2.00000 116 -11.3571 2.00000 117 -11.3166 2.00000 118 -11.1921 2.00000 119 -11.0878 2.00000 120 -11.0208 2.00000 121 -10.9589 2.00000 122 -10.9511 2.00000 123 -10.8831 2.00000 124 -10.8356 2.00000 125 -10.7496 2.00000 126 -10.7478 2.00000 127 -10.7037 2.00000 128 -10.6600 2.00000 129 -10.5986 2.00000 130 -10.5940 2.00000 131 -10.4971 2.00000 132 -10.4256 2.00000 133 -10.3956 2.00000 134 -10.2218 2.00000 135 -10.1874 2.00000 136 -10.1075 2.00000 137 -10.0922 2.00000 138 -10.0605 2.00000 139 -9.9683 2.00000 140 -9.9563 2.00000 141 -9.7000 2.00000 142 -9.6601 2.00000 143 -9.5214 2.00000 144 -9.4326 2.00000 145 -9.3682 2.00000 146 -9.3679 2.00000 147 -9.3598 2.00000 148 -9.2696 2.00000 149 -9.2252 2.00000 150 -8.9741 2.00000 151 -8.9584 2.00000 152 -8.8978 2.00000 153 -8.8843 2.00000 154 -8.6933 2.00000 155 -8.4063 2.00000 156 -8.3690 2.00000 157 -8.3600 2.00000 158 -8.3129 2.00000 159 -8.2132 2.00000 160 -8.1511 2.00000 161 -8.0413 2.00000 162 -8.0037 2.00000 163 -7.9581 2.00000 164 -7.8915 2.00000 165 -7.8872 2.00000 166 -7.8338 2.00000 167 -7.8075 2.00000 168 -7.7708 2.00000 169 -7.7330 2.00000 170 -7.6555 2.00000 171 -7.6487 2.00000 172 -7.5798 2.00000 173 -7.5023 2.00000 174 -7.4566 2.00000 175 -7.4493 2.00000 176 -7.3414 2.00000 177 -7.3305 2.00000 178 -7.2933 2.00000 179 -7.2902 2.00000 180 -7.2505 2.00000 181 -7.2206 2.00000 182 -7.2104 2.00000 183 -7.1770 2.00000 184 -7.1111 2.00000 185 -7.0880 2.00000 186 -7.0752 2.00000 187 -6.9998 2.00000 188 -6.9787 2.00000 189 -6.9353 2.00000 190 -6.9164 2.00000 191 -6.9102 2.00000 192 -6.8459 2.00000 193 -6.7717 2.00000 194 -6.7265 2.00000 195 -6.7025 2.00000 196 -6.6666 2.00000 197 -6.6307 2.00000 198 -6.5601 2.00000 199 -6.4422 2.00000 200 -6.4249 2.00000 201 -6.4159 2.00000 202 -6.3516 2.00000 203 -6.2366 2.00000 204 -6.2357 2.00000 205 -6.2153 2.00000 206 -6.1344 2.00000 207 -6.1325 2.00000 208 -6.0982 2.00000 209 -6.0863 2.00000 210 -6.0743 2.00000 211 -6.0508 2.00000 212 -6.0343 2.00000 213 -6.0260 2.00000 214 -6.0112 2.00000 215 -6.0064 2.00000 216 -5.9861 2.00000 217 -5.9602 2.00000 218 -5.9452 2.00000 219 -5.9290 2.00000 220 -5.8960 2.00000 221 -5.8918 2.00000 222 -5.8801 2.00000 223 -5.8285 2.00000 224 -5.8228 2.00000 225 -5.7950 2.00000 226 -5.7821 2.00000 227 -5.7746 2.00000 228 -5.7311 2.00000 229 -5.7100 2.00000 230 -5.6851 2.00000 231 -5.6589 2.00000 232 -5.6461 2.00000 233 -5.6272 2.00000 234 -5.5310 2.00000 235 -5.5024 2.00000 236 -5.4720 2.00000 237 -5.3905 2.00000 238 -5.3104 2.00000 239 -5.2852 2.00000 240 -5.2559 2.00000 241 -5.1997 2.00000 242 -5.1693 2.00000 243 -5.1436 2.00000 244 -5.1434 2.00000 245 -5.1248 2.00000 246 -5.0930 2.00000 247 -5.0868 2.00000 248 -5.0780 2.00000 249 -5.0546 2.00000 250 -5.0375 2.00000 251 -5.0202 2.00000 252 -5.0106 2.00000 253 -4.9869 2.00000 254 -4.9815 2.00000 255 -4.9578 2.00000 256 -4.9085 2.00000 257 -4.8817 2.00000 258 -4.8323 2.00000 259 -4.8082 2.00000 260 -4.8051 2.00000 261 -4.7853 2.00000 262 -4.7436 2.00000 263 -4.7302 2.00000 264 -4.7105 2.00000 265 -4.6858 2.00000 266 -4.5798 2.00000 267 -4.4682 2.00000 268 -4.3705 2.00000 269 -3.8811 2.00000 270 -3.7083 2.00000 271 -3.6113 2.00000 272 -3.4700 2.00000 273 -3.1169 2.00000 274 -3.0675 2.00000 275 -3.0627 2.00000 276 -3.0360 2.00000 277 -3.0293 2.00000 278 -2.9493 2.00000 279 -2.9201 2.00000 280 -2.9043 2.00000 281 -0.5678 0.00000 282 0.2181 0.00000 283 0.2539 0.00000 284 0.7040 0.00000 285 1.1253 0.00000 286 1.1694 0.00000 287 1.1967 0.00000 288 1.3541 0.00000 289 1.4666 0.00000 290 1.5519 0.00000 291 1.7192 0.00000 292 1.7505 0.00000 293 1.8096 0.00000 294 1.8547 0.00000 295 1.9723 0.00000 296 2.0350 0.00000 297 2.0809 0.00000 298 2.1851 0.00000 299 2.2314 0.00000 300 2.2493 0.00000 301 2.3371 0.00000 302 2.3817 0.00000 303 2.4416 0.00000 304 2.4664 0.00000 305 2.5684 0.00000 306 2.6291 0.00000 307 2.6990 0.00000 308 2.7788 0.00000 309 2.7913 0.00000 310 2.8098 0.00000 311 2.8485 0.00000 312 2.8563 0.00000 313 2.9026 0.00000 314 2.9636 0.00000 315 3.0449 0.00000 316 3.0470 0.00000 317 3.1360 0.00000 318 3.1604 0.00000 319 3.1666 0.00000 320 3.1956 0.00000 321 3.2801 0.00000 322 3.2837 0.00000 323 3.3347 0.00000 324 3.3727 0.00000 325 3.4201 0.00000 326 3.4267 0.00000 327 3.4969 0.00000 328 3.4985 0.00000 329 3.5546 0.00000 330 3.5573 0.00000 331 3.6039 0.00000 332 3.6626 0.00000 333 3.6631 0.00000 334 3.7067 0.00000 335 3.7216 0.00000 336 3.7423 0.00000 337 3.7769 0.00000 338 3.8167 0.00000 339 3.8690 0.00000 340 3.8919 0.00000 341 3.9155 0.00000 342 3.9349 0.00000 343 3.9883 0.00000 344 4.0106 0.00000 345 4.0236 0.00000 346 4.0495 0.00000 347 4.0529 0.00000 348 4.0895 0.00000 349 4.1114 0.00000 350 4.1265 0.00000 351 4.1771 0.00000 352 4.1829 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7980 2.00000 2 -33.3052 2.00000 3 -33.2245 2.00000 4 -33.2244 2.00000 5 -32.6381 2.00000 6 -32.5525 2.00000 7 -32.3425 2.00000 8 -32.3421 2.00000 9 -27.4985 2.00000 10 -27.4910 2.00000 11 -27.1342 2.00000 12 -27.1269 2.00000 13 -25.5441 2.00000 14 -25.5378 2.00000 15 -25.4531 2.00000 16 -25.4475 2.00000 17 -24.9966 2.00000 18 -24.9947 2.00000 19 -24.7907 2.00000 20 -24.7878 2.00000 21 -24.7578 2.00000 22 -24.7560 2.00000 23 -24.5227 2.00000 24 -24.5209 2.00000 25 -24.2473 2.00000 26 -24.0952 2.00000 27 -23.7382 2.00000 28 -23.7176 2.00000 29 -23.7138 2.00000 30 -23.6984 2.00000 31 -23.3876 2.00000 32 -23.3487 2.00000 33 -23.3304 2.00000 34 -23.2937 2.00000 35 -23.2849 2.00000 36 -23.2772 2.00000 37 -23.1916 2.00000 38 -23.1782 2.00000 39 -23.0822 2.00000 40 -23.0771 2.00000 41 -23.0445 2.00000 42 -22.9883 2.00000 43 -22.9265 2.00000 44 -22.9154 2.00000 45 -22.8574 2.00000 46 -22.7958 2.00000 47 -22.7892 2.00000 48 -22.7742 2.00000 49 -22.7671 2.00000 50 -22.4226 2.00000 51 -21.4679 2.00000 52 -21.4597 2.00000 53 -21.3887 2.00000 54 -21.3827 2.00000 55 -21.3474 2.00000 56 -21.3375 2.00000 57 -21.3204 2.00000 58 -21.2964 2.00000 59 -21.2766 2.00000 60 -21.2622 2.00000 61 -21.2410 2.00000 62 -21.2258 2.00000 63 -18.0165 2.00000 64 -17.9110 2.00000 65 -17.8430 2.00000 66 -17.7862 2.00000 67 -17.7783 2.00000 68 -17.6929 2.00000 69 -17.6780 2.00000 70 -17.3085 2.00000 71 -17.2391 2.00000 72 -17.1508 2.00000 73 -17.1461 2.00000 74 -16.8341 2.00000 75 -16.7886 2.00000 76 -16.7676 2.00000 77 -16.7415 2.00000 78 -16.7276 2.00000 79 -16.7204 2.00000 80 -16.6516 2.00000 81 -16.6505 2.00000 82 -16.5634 2.00000 83 -16.1635 2.00000 84 -16.1563 2.00000 85 -16.0897 2.00000 86 -16.0680 2.00000 87 -16.0537 2.00000 88 -16.0336 2.00000 89 -15.9034 2.00000 90 -15.8873 2.00000 91 -15.8649 2.00000 92 -15.8567 2.00000 93 -15.8456 2.00000 94 -15.8397 2.00000 95 -13.4160 2.00000 96 -13.2594 2.00000 97 -13.1851 2.00000 98 -13.1175 2.00000 99 -13.0538 2.00000 100 -12.9097 2.00000 101 -12.6465 2.00000 102 -12.5499 2.00000 103 -12.4065 2.00000 104 -12.3578 2.00000 105 -12.2371 2.00000 106 -12.2272 2.00000 107 -12.1601 2.00000 108 -12.0387 2.00000 109 -11.8714 2.00000 110 -11.8672 2.00000 111 -11.7423 2.00000 112 -11.6454 2.00000 113 -11.6197 2.00000 114 -11.5290 2.00000 115 -11.5234 2.00000 116 -11.3532 2.00000 117 -11.3261 2.00000 118 -11.2149 2.00000 119 -11.0959 2.00000 120 -11.0573 2.00000 121 -10.9236 2.00000 122 -10.8967 2.00000 123 -10.8892 2.00000 124 -10.8378 2.00000 125 -10.8020 2.00000 126 -10.8016 2.00000 127 -10.7426 2.00000 128 -10.6597 2.00000 129 -10.5890 2.00000 130 -10.5691 2.00000 131 -10.4414 2.00000 132 -10.4304 2.00000 133 -10.3778 2.00000 134 -10.1937 2.00000 135 -10.1778 2.00000 136 -10.0997 2.00000 137 -10.0977 2.00000 138 -10.0644 2.00000 139 -9.9824 2.00000 140 -9.9518 2.00000 141 -9.7194 2.00000 142 -9.6820 2.00000 143 -9.5337 2.00000 144 -9.4366 2.00000 145 -9.4035 2.00000 146 -9.3658 2.00000 147 -9.3009 2.00000 148 -9.2675 2.00000 149 -9.1158 2.00000 150 -9.0401 2.00000 151 -8.9632 2.00000 152 -8.9368 2.00000 153 -8.8841 2.00000 154 -8.6681 2.00000 155 -8.4548 2.00000 156 -8.4074 2.00000 157 -8.3721 2.00000 158 -8.2883 2.00000 159 -8.2058 2.00000 160 -8.1453 2.00000 161 -7.9888 2.00000 162 -7.9830 2.00000 163 -7.9499 2.00000 164 -7.9422 2.00000 165 -7.9098 2.00000 166 -7.8367 2.00000 167 -7.7734 2.00000 168 -7.7644 2.00000 169 -7.7282 2.00000 170 -7.6421 2.00000 171 -7.6311 2.00000 172 -7.5676 2.00000 173 -7.5017 2.00000 174 -7.4794 2.00000 175 -7.4729 2.00000 176 -7.4181 2.00000 177 -7.4009 2.00000 178 -7.2865 2.00000 179 -7.2289 2.00000 180 -7.2131 2.00000 181 -7.1841 2.00000 182 -7.1705 2.00000 183 -7.1196 2.00000 184 -7.0924 2.00000 185 -7.0763 2.00000 186 -7.0449 2.00000 187 -7.0289 2.00000 188 -6.9511 2.00000 189 -6.9485 2.00000 190 -6.9054 2.00000 191 -6.9051 2.00000 192 -6.8260 2.00000 193 -6.8246 2.00000 194 -6.7354 2.00000 195 -6.7330 2.00000 196 -6.7130 2.00000 197 -6.6721 2.00000 198 -6.5588 2.00000 199 -6.4587 2.00000 200 -6.3951 2.00000 201 -6.3431 2.00000 202 -6.3193 2.00000 203 -6.2689 2.00000 204 -6.2366 2.00000 205 -6.2004 2.00000 206 -6.1537 2.00000 207 -6.1240 2.00000 208 -6.1005 2.00000 209 -6.0626 2.00000 210 -6.0445 2.00000 211 -6.0419 2.00000 212 -6.0397 2.00000 213 -6.0280 2.00000 214 -6.0128 2.00000 215 -6.0036 2.00000 216 -5.9913 2.00000 217 -5.9730 2.00000 218 -5.9700 2.00000 219 -5.9423 2.00000 220 -5.9236 2.00000 221 -5.8763 2.00000 222 -5.8593 2.00000 223 -5.8580 2.00000 224 -5.8221 2.00000 225 -5.7983 2.00000 226 -5.7775 2.00000 227 -5.7697 2.00000 228 -5.7645 2.00000 229 -5.7269 2.00000 230 -5.6934 2.00000 231 -5.6730 2.00000 232 -5.6530 2.00000 233 -5.6035 2.00000 234 -5.4896 2.00000 235 -5.4687 2.00000 236 -5.4680 2.00000 237 -5.3785 2.00000 238 -5.3327 2.00000 239 -5.2752 2.00000 240 -5.2681 2.00000 241 -5.1772 2.00000 242 -5.1674 2.00000 243 -5.1630 2.00000 244 -5.1499 2.00000 245 -5.1465 2.00000 246 -5.1146 2.00000 247 -5.1093 2.00000 248 -5.1005 2.00000 249 -5.0776 2.00000 250 -5.0466 2.00000 251 -5.0366 2.00000 252 -5.0094 2.00000 253 -5.0013 2.00000 254 -4.9602 2.00000 255 -4.9015 2.00000 256 -4.8986 2.00000 257 -4.8886 2.00000 258 -4.8724 2.00000 259 -4.8163 2.00000 260 -4.8130 2.00000 261 -4.7975 2.00000 262 -4.7463 2.00000 263 -4.7442 2.00000 264 -4.7118 2.00000 265 -4.6907 2.00000 266 -4.5792 2.00000 267 -4.4684 2.00000 268 -4.3727 2.00000 269 -3.8243 2.00000 270 -3.6612 2.00000 271 -3.6580 2.00000 272 -3.5201 2.00000 273 -3.1207 2.00000 274 -3.0761 2.00000 275 -3.0571 2.00000 276 -3.0444 2.00000 277 -2.9997 2.00000 278 -2.9395 2.00000 279 -2.9340 2.00000 280 -2.9179 2.00000 281 -0.0748 0.00000 282 -0.0421 0.00000 283 0.5452 0.00000 284 0.7114 0.00000 285 0.7424 0.00000 286 0.9018 0.00000 287 0.9408 0.00000 288 1.2236 0.00000 289 1.6048 0.00000 290 1.7054 0.00000 291 1.7220 0.00000 292 1.7753 0.00000 293 1.8630 0.00000 294 1.8814 0.00000 295 1.9704 0.00000 296 2.0704 0.00000 297 2.1095 0.00000 298 2.1405 0.00000 299 2.2207 0.00000 300 2.3446 0.00000 301 2.3747 0.00000 302 2.4258 0.00000 303 2.5137 0.00000 304 2.5372 0.00000 305 2.5904 0.00000 306 2.6383 0.00000 307 2.6801 0.00000 308 2.6829 0.00000 309 2.7640 0.00000 310 2.7921 0.00000 311 2.8293 0.00000 312 2.8918 0.00000 313 2.9088 0.00000 314 2.9919 0.00000 315 3.0252 0.00000 316 3.0985 0.00000 317 3.1618 0.00000 318 3.1649 0.00000 319 3.2151 0.00000 320 3.2250 0.00000 321 3.2392 0.00000 322 3.2671 0.00000 323 3.2734 0.00000 324 3.3518 0.00000 325 3.3744 0.00000 326 3.4125 0.00000 327 3.4462 0.00000 328 3.4673 0.00000 329 3.5380 0.00000 330 3.5665 0.00000 331 3.6054 0.00000 332 3.6473 0.00000 333 3.6750 0.00000 334 3.7211 0.00000 335 3.7385 0.00000 336 3.7500 0.00000 337 3.7693 0.00000 338 3.7949 0.00000 339 3.8007 0.00000 340 3.8081 0.00000 341 3.8664 0.00000 342 3.8861 0.00000 343 3.9109 0.00000 344 3.9187 0.00000 345 3.9585 0.00000 346 4.0314 0.00000 347 4.0435 0.00000 348 4.0658 0.00000 349 4.0985 0.00000 350 4.1145 0.00000 351 4.1570 0.00000 352 4.1681 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.094 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.094 -1.336 0.000 0.003 -0.002 0.000 0.003 -0.002 0.000 0.000 -18.262 0.000 -0.000 -17.963 0.000 -0.000 0.001 0.003 0.000 -18.267 0.007 0.000 -17.967 0.007 -0.001 -0.002 -0.000 0.007 -18.259 -0.000 0.007 -17.960 0.000 0.000 -17.963 0.000 -0.000 -17.661 0.000 -0.000 0.001 0.003 0.000 -17.967 0.007 0.000 -17.665 0.006 -0.001 -0.002 -0.000 0.007 -17.960 -0.000 0.006 -17.658 -0.000 -0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 0.000 0.000 0.002 0.000 0.000 0.002 0.000 0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.006 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.022 0.000 -0.048 0.023 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.197 0.000 -0.225 0.097 0.000 0.191 -0.082 0.000 0.000 -0.008 0.007 0.001 0.000 0.000 3.127 0.000 0.000 -1.118 0.000 0.000 0.058 -0.035 0.000 0.000 0.000 0.047 -0.225 0.000 2.642 0.359 0.000 -0.692 -0.289 0.000 0.000 -0.043 0.007 0.006 -0.022 0.097 0.000 0.359 3.161 0.000 -0.289 -1.131 0.000 0.000 -0.015 -0.025 -0.026 0.000 0.000 -1.118 0.000 0.000 1.120 0.000 0.000 -0.050 0.028 0.000 0.000 0.000 -0.048 0.191 0.000 -0.692 -0.289 0.000 0.750 0.220 0.000 0.000 0.034 -0.005 -0.005 0.023 -0.082 0.000 -0.289 -1.131 0.000 0.220 1.111 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.058 0.000 0.000 -0.050 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.035 0.000 0.000 0.028 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.043 -0.015 0.000 0.034 0.012 0.000 0.000 0.005 -0.001 -0.000 -0.004 0.007 0.000 0.007 -0.025 0.000 -0.005 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.006 -0.026 0.000 -0.005 0.025 0.000 0.000 -0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130408 Edisp (eV): -9.53671 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127585.12404126858.24550************ 0.00000 0.00000 698.65450 Hartree136582.87894136548.45000************ 0.00000 -0.00000 437.96928 E(xc) -2505.55603 -2509.40718 -2506.60948 -0.00000 -0.00000 2.11574 Local ************************255005.59430 0.00000 -0.00000 -1089.42022 n-local -683.14198 -691.69174 -680.74427 0.00000 0.00000 -2.86410 augment 154.24074 169.95927 156.17779 -0.00000 0.00000 -2.49164 Kinetic 10153.27502 10373.27157 10182.28710 -0.00000 0.00000 -44.41550 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.70805 -11.24145 -8.36448 0.00000 -0.00000 0.42457 ------------------------------------------------------------------------------------- Total -5.24179 -5.74151 -3.71073 0.00000 0.00000 -0.02737 in kB -2.17906 -2.38680 -1.54259 0.00000 0.00000 -0.01138 external pressure = -2.04 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.611E+02 -.241E-11 0.133E+04 0.605E+02 0.449E-14 -.133E+04 0.627E+00 0.000E+00 -.136E+01 0.987E-03 0.530E-12 0.725E-02 -.480E+02 0.304E-11 0.869E+03 0.476E+02 -.562E-13 -.866E+03 0.424E+00 0.000E+00 -.317E+01 0.289E-03 0.121E-12 -.351E-03 0.886E+02 -.631E+02 0.676E+03 -.888E+02 0.627E+02 -.673E+03 0.112E+00 0.331E+00 -.246E+01 0.136E-02 0.200E-02 -.512E-03 0.886E+02 0.631E+02 0.676E+03 -.888E+02 -.627E+02 -.673E+03 0.112E+00 -.331E+00 -.246E+01 0.136E-02 -.200E-02 -.512E-03 -.868E+02 0.472E-11 0.775E+03 0.864E+02 -.373E-13 -.774E+03 0.375E+00 0.000E+00 -.626E+00 -.827E-03 0.110E-11 0.504E-03 -.597E+02 0.651E-12 0.135E+04 0.584E+02 -.107E-13 -.134E+04 0.128E+01 0.000E+00 -.251E+01 -.163E-02 -.684E-13 0.249E-02 -.602E+01 -.478E+02 0.135E+04 0.714E+01 0.483E+02 -.135E+04 -.102E+01 -.403E+00 -.304E+01 -.193E-02 -.636E-03 0.354E-02 -.602E+01 0.478E+02 0.135E+04 0.714E+01 -.483E+02 -.135E+04 -.102E+01 0.403E+00 -.304E+01 -.193E-02 0.636E-03 0.354E-02 -.574E+01 0.216E+02 0.231E+03 0.540E+01 -.209E+02 -.230E+03 0.348E+00 -.641E+00 -.109E+01 0.284E-04 0.596E-03 0.666E-03 -.574E+01 -.216E+02 0.231E+03 0.540E+01 0.209E+02 -.230E+03 0.348E+00 0.641E+00 -.109E+01 0.284E-04 -.596E-03 0.666E-03 -.133E+02 0.643E+01 -.129E+03 0.133E+02 -.585E+01 0.131E+03 0.733E-01 -.575E+00 -.195E+01 -.147E-03 0.882E-04 -.949E-03 -.133E+02 -.643E+01 -.129E+03 0.133E+02 0.585E+01 0.131E+03 0.733E-01 0.575E+00 -.195E+01 -.147E-03 -.882E-04 -.949E-03 0.105E+02 -.235E-12 -.153E+03 -.108E+02 -.147E-13 0.155E+03 0.344E+00 0.000E+00 -.150E+01 -.172E-03 0.332E-12 -.125E-02 0.467E+01 0.250E-12 -.137E+03 -.443E+01 0.149E-13 0.139E+03 -.232E+00 0.000E+00 -.134E+01 -.901E-03 -.164E-12 -.153E-02 -.944E+00 0.182E+02 -.152E+03 0.625E+00 -.181E+02 0.154E+03 0.332E+00 -.790E-01 -.189E+01 -.375E-05 0.947E-03 -.146E-02 -.944E+00 -.182E+02 -.152E+03 0.625E+00 0.181E+02 0.154E+03 0.332E+00 0.790E-01 -.189E+01 -.375E-05 -.947E-03 -.146E-02 0.564E+01 0.269E+02 0.801E+02 -.592E+01 -.289E+02 -.759E+02 0.342E+00 0.194E+01 -.419E+01 -.137E-02 0.429E-02 -.304E-02 0.564E+01 -.269E+02 0.801E+02 -.592E+01 0.289E+02 -.759E+02 0.342E+00 -.194E+01 -.419E+01 -.137E-02 -.429E-02 -.304E-02 -.255E+01 0.122E+02 0.105E+03 0.388E+01 -.128E+02 -.104E+03 -.131E+01 0.653E+00 -.492E+00 -.612E-03 0.403E-03 -.151E-02 -.255E+01 -.122E+02 0.105E+03 0.388E+01 0.128E+02 -.104E+03 -.131E+01 -.653E+00 -.492E+00 -.612E-03 -.403E-03 -.151E-02 0.214E+02 0.433E+02 -.860E+03 -.197E+02 -.438E+02 0.867E+03 -.177E+01 0.509E+00 -.681E+01 -.204E-03 0.289E-02 -.551E-02 0.214E+02 -.433E+02 -.860E+03 -.197E+02 0.438E+02 0.867E+03 -.177E+01 -.509E+00 -.681E+01 -.204E-03 -.289E-02 -.551E-02 -.674E+01 0.151E+02 -.848E+03 0.751E+01 -.138E+02 0.855E+03 -.822E+00 -.134E+01 -.759E+01 -.197E-02 0.169E-02 -.609E-02 -.674E+01 -.151E+02 -.848E+03 0.751E+01 0.138E+02 0.855E+03 -.822E+00 0.134E+01 -.759E+01 -.197E-02 -.169E-02 -.609E-02 0.126E+02 0.874E-12 0.864E+03 -.125E+02 -.182E-13 -.864E+03 -.159E+00 0.000E+00 0.128E+00 -.747E-03 0.465E-13 0.170E-02 -.672E+02 -.202E-11 0.290E+03 0.673E+02 0.194E-13 -.289E+03 -.195E+00 0.000E+00 -.765E+00 0.212E-02 -.119E-11 -.109E-02 -.487E+02 -.543E+02 0.622E+03 0.491E+02 0.546E+02 -.621E+03 -.340E+00 -.250E+00 -.699E+00 -.187E-02 0.361E-03 0.630E-04 -.487E+02 0.543E+02 0.622E+03 0.491E+02 -.546E+02 -.621E+03 -.340E+00 0.250E+00 -.699E+00 -.187E-02 -.361E-03 0.630E-04 0.144E+02 0.284E-12 0.100E+04 -.138E+02 -.133E-13 -.100E+04 -.595E+00 0.000E+00 0.568E+00 0.224E-02 0.236E-12 -.156E-02 0.270E+02 0.944E-11 0.110E+04 -.275E+02 -.312E-14 -.110E+04 0.561E+00 0.000E+00 0.631E+00 -.418E-03 -.496E-13 0.403E-02 0.480E+02 -.350E+02 0.110E+04 -.485E+02 0.354E+02 -.110E+04 0.523E+00 -.403E+00 0.103E+01 0.162E-02 -.195E-02 -.150E-02 0.480E+02 0.350E+02 0.110E+04 -.485E+02 -.354E+02 -.110E+04 0.523E+00 0.403E+00 0.103E+01 0.162E-02 0.195E-02 -.150E-02 -.138E+03 -.148E+03 -.145E+03 0.163E+03 0.178E+03 0.162E+03 -.250E+02 -.297E+02 -.179E+02 -.478E-02 -.799E-03 -.603E-02 -.138E+03 0.148E+03 -.145E+03 0.163E+03 -.178E+03 0.162E+03 -.250E+02 0.297E+02 -.179E+02 -.478E-02 0.799E-03 -.603E-02 -.128E+03 0.247E+03 -.257E+02 0.154E+03 -.283E+03 0.315E+02 -.268E+02 0.360E+02 -.573E+01 0.850E-03 -.622E-02 -.196E-02 -.128E+03 -.247E+03 -.257E+02 0.154E+03 0.283E+03 0.315E+02 -.268E+02 -.360E+02 -.573E+01 0.850E-03 0.622E-02 -.196E-02 0.237E+03 0.610E+02 -.131E+03 -.280E+03 -.674E+02 0.148E+03 0.426E+02 0.639E+01 -.163E+02 -.404E-03 0.442E-03 0.147E-02 0.237E+03 -.610E+02 -.131E+03 -.280E+03 0.674E+02 0.148E+03 0.426E+02 -.639E+01 -.163E+02 -.404E-03 -.442E-03 0.147E-02 -.928E+02 -.198E+03 -.857E+02 0.107E+03 0.236E+03 0.975E+02 -.145E+02 -.380E+02 -.118E+02 -.120E-02 -.122E-03 -.499E-02 -.928E+02 0.198E+03 -.857E+02 0.107E+03 -.236E+03 0.975E+02 -.145E+02 0.380E+02 -.118E+02 -.120E-02 0.122E-03 -.499E-02 -.666E+02 0.217E+03 -.698E+02 0.751E+02 -.257E+03 0.818E+02 -.847E+01 0.399E+02 -.119E+02 -.933E-02 0.417E-02 -.101E-01 -.666E+02 -.217E+03 -.698E+02 0.751E+02 0.257E+03 0.818E+02 -.847E+01 -.399E+02 -.119E+02 -.933E-02 -.417E-02 -.101E-01 0.205E+03 -.310E+02 0.861E+01 -.243E+03 0.420E+02 -.154E+01 0.377E+02 -.110E+02 -.710E+01 0.518E-02 0.626E-03 -.386E-02 0.205E+03 0.310E+02 0.861E+01 -.243E+03 -.420E+02 -.154E+01 0.377E+02 0.110E+02 -.710E+01 0.518E-02 -.626E-03 -.386E-02 0.157E+02 -.201E+02 0.612E+03 -.210E+02 0.307E+02 -.645E+03 0.533E+01 -.105E+02 0.328E+02 -.572E-02 -.262E-02 0.198E-02 0.157E+02 0.201E+02 0.612E+03 -.210E+02 -.307E+02 -.645E+03 0.533E+01 0.105E+02 0.328E+02 -.572E-02 0.262E-02 0.198E-02 -.669E+02 0.191E+02 0.651E+03 0.748E+02 -.183E+02 -.693E+03 -.788E+01 -.781E+00 0.413E+02 -.421E-05 0.159E-04 0.599E-02 -.669E+02 -.191E+02 0.651E+03 0.748E+02 0.183E+02 -.693E+03 -.788E+01 0.781E+00 0.413E+02 -.421E-05 -.159E-04 0.599E-02 0.131E+03 -.559E-12 -.163E+03 -.944E+02 0.245E-13 0.179E+03 -.362E+02 0.000E+00 -.163E+02 0.250E-02 -.476E-12 -.630E-03 -.372E+02 0.465E+02 0.626E+03 0.592E+02 -.289E+02 -.632E+03 -.221E+02 -.177E+02 0.554E+01 0.721E-02 -.503E-02 -.340E-02 -.372E+02 -.465E+02 0.626E+03 0.592E+02 0.289E+02 -.632E+03 -.221E+02 0.177E+02 0.554E+01 0.721E-02 0.503E-02 -.340E-02 -.186E+03 -.113E+03 -.220E+03 0.209E+03 0.111E+03 0.257E+03 -.223E+02 0.220E+01 -.368E+02 -.243E-03 0.108E-01 -.126E-03 -.186E+03 0.113E+03 -.220E+03 0.209E+03 -.111E+03 0.257E+03 -.223E+02 -.220E+01 -.368E+02 -.243E-03 -.108E-01 -.126E-03 -.229E+02 0.156E+03 -.300E+03 -.509E+01 -.148E+03 0.326E+03 0.279E+02 -.838E+01 -.260E+02 0.409E-02 -.792E-02 0.721E-02 -.229E+02 -.156E+03 -.300E+03 -.509E+01 0.148E+03 0.326E+03 0.279E+02 0.838E+01 -.260E+02 0.409E-02 0.792E-02 0.721E-02 0.474E+02 0.674E+02 0.542E+03 -.569E+02 -.424E+02 -.558E+03 0.961E+01 -.250E+02 0.162E+02 0.248E-03 -.507E-03 -.159E-02 0.474E+02 -.674E+02 0.542E+03 -.569E+02 0.424E+02 -.558E+03 0.961E+01 0.250E+02 0.162E+02 0.248E-03 0.507E-03 -.159E-02 0.741E+02 -.250E+03 -.654E+03 -.849E+02 0.285E+03 0.643E+03 0.108E+02 -.348E+02 0.112E+02 0.394E-02 -.410E-03 -.826E-02 0.741E+02 0.250E+03 -.654E+03 -.849E+02 -.285E+03 0.643E+03 0.108E+02 0.348E+02 0.112E+02 0.394E-02 0.410E-03 -.826E-02 0.133E+03 0.288E+03 -.747E+03 -.149E+03 -.321E+03 0.740E+03 0.161E+02 0.334E+02 0.638E+01 -.328E-02 0.292E-02 -.231E-03 0.133E+03 -.288E+03 -.747E+03 -.149E+03 0.321E+03 0.740E+03 0.161E+02 -.334E+02 0.638E+01 -.328E-02 -.292E-02 -.231E-03 -.260E+03 0.204E+02 -.650E+03 0.296E+03 -.150E+02 0.637E+03 -.361E+02 -.538E+01 0.138E+02 0.363E-02 -.397E-02 -.836E-03 -.260E+03 -.204E+02 -.650E+03 0.296E+03 0.150E+02 0.637E+03 -.361E+02 0.538E+01 0.138E+02 0.363E-02 0.397E-02 -.836E-03 0.183E+03 -.198E+03 -.726E+03 -.204E+03 0.226E+03 0.718E+03 0.208E+02 -.279E+02 0.812E+01 0.332E-02 0.405E-02 -.467E-02 0.183E+03 0.198E+03 -.726E+03 -.204E+03 -.226E+03 0.718E+03 0.208E+02 0.279E+02 0.812E+01 0.332E-02 -.405E-02 -.467E-02 0.135E+03 0.220E+03 -.660E+03 -.152E+03 -.247E+03 0.649E+03 0.171E+02 0.262E+02 0.112E+02 0.241E-02 0.896E-03 -.865E-02 0.135E+03 -.220E+03 -.660E+03 -.152E+03 0.247E+03 0.649E+03 0.171E+02 -.262E+02 0.112E+02 0.241E-02 -.896E-03 -.865E-02 -.280E+03 0.520E+02 -.747E+03 0.320E+03 -.592E+02 0.742E+03 -.399E+02 0.727E+01 0.516E+01 0.366E-02 0.234E-02 -.451E-02 -.280E+03 -.520E+02 -.747E+03 0.320E+03 0.592E+02 0.742E+03 -.399E+02 -.727E+01 0.516E+01 0.366E-02 -.234E-02 -.451E-02 -.130E+01 0.482E+02 -.125E+04 0.596E+01 -.472E+02 0.131E+04 -.466E+01 -.928E+00 -.531E+02 -.630E-03 0.301E-02 0.282E-02 -.130E+01 -.482E+02 -.125E+04 0.596E+01 0.472E+02 0.131E+04 -.466E+01 0.928E+00 -.531E+02 -.630E-03 -.301E-02 0.282E-02 0.317E+02 0.229E+02 -.125E+04 -.386E+02 -.243E+02 0.130E+04 0.687E+01 0.139E+01 -.536E+02 0.297E-02 0.471E-02 -.341E-02 0.317E+02 -.229E+02 -.125E+04 -.386E+02 0.243E+02 0.130E+04 0.687E+01 -.139E+01 -.536E+02 0.297E-02 -.471E-02 -.341E-02 -.131E+03 0.167E-11 -.605E+03 0.996E+02 0.281E-13 0.587E+03 0.312E+02 0.000E+00 0.185E+02 -.251E-02 -.112E-11 -.155E-01 0.140E+03 0.302E-11 -.260E+03 -.104E+03 0.168E-13 0.269E+03 -.355E+02 0.000E+00 -.856E+01 -.563E-03 0.124E-11 -.131E-02 -.143E+03 -.297E-12 -.571E+03 0.112E+03 -.119E-13 0.561E+03 0.310E+02 0.000E+00 0.102E+02 -.572E-02 0.726E-12 0.702E-02 -.284E+01 -.669E+02 0.901E+03 -.523E+01 0.993E+02 -.907E+03 0.811E+01 -.325E+02 0.558E+01 0.251E-03 -.514E-03 0.172E-02 -.284E+01 0.669E+02 0.901E+03 -.523E+01 -.993E+02 -.907E+03 0.811E+01 0.325E+02 0.558E+01 0.251E-03 0.514E-03 0.172E-02 0.125E+03 -.128E+03 -.576E+03 -.124E+03 0.126E+03 0.537E+03 -.327E+00 0.107E+01 0.384E+02 0.417E-02 0.196E-03 -.869E-02 0.125E+03 0.128E+03 -.576E+03 -.124E+03 -.126E+03 0.537E+03 -.327E+00 -.107E+01 0.384E+02 0.417E-02 -.196E-03 -.869E-02 0.102E+03 0.169E+03 -.537E+03 -.109E+03 -.170E+03 0.502E+03 0.694E+01 0.107E+01 0.357E+02 0.137E-02 0.333E-03 -.178E-02 0.102E+03 -.169E+03 -.537E+03 -.109E+03 0.170E+03 0.502E+03 0.694E+01 -.107E+01 0.357E+02 0.137E-02 -.333E-03 -.178E-02 0.140E+02 0.353E+01 0.867E+03 0.725E+01 0.610E+01 -.843E+03 -.213E+02 -.962E+01 -.236E+02 -.360E-02 0.838E-03 0.487E-02 0.140E+02 -.353E+01 0.867E+03 0.725E+01 -.610E+01 -.843E+03 -.213E+02 0.962E+01 -.236E+02 -.360E-02 -.838E-03 0.487E-02 0.634E+02 -.736E-12 0.278E+03 -.404E+02 0.799E-14 -.245E+03 -.230E+02 0.000E+00 -.322E+02 -.541E-02 0.806E-12 0.379E-02 -.132E+03 0.116E-11 -.942E+03 0.135E+03 -.193E-13 0.902E+03 -.294E+01 0.000E+00 0.400E+02 -.135E-01 0.549E-12 -.544E-02 0.406E+02 -.151E-12 0.891E+02 -.423E+02 -.288E-14 -.975E+02 0.169E+01 0.000E+00 0.833E+01 0.180E-03 -.797E-13 -.146E-03 0.912E+02 0.699E-13 -.884E+02 -.984E+02 0.638E-15 0.928E+02 0.720E+01 0.000E+00 -.447E+01 0.319E-03 -.131E-12 -.364E-03 0.534E+02 0.103E+02 0.149E+03 -.591E+02 -.105E+02 -.153E+03 0.575E+01 0.181E+00 0.376E+01 0.282E-03 0.908E-04 0.206E-03 0.534E+02 -.103E+02 0.149E+03 -.591E+02 0.105E+02 -.153E+03 0.575E+01 -.181E+00 0.376E+01 0.282E-03 -.908E-04 0.206E-03 -.142E+01 0.536E+02 0.306E+02 0.124E+01 -.589E+02 -.255E+02 0.164E+00 0.526E+01 -.517E+01 0.336E-03 -.247E-04 0.117E-03 -.142E+01 -.536E+02 0.306E+02 0.124E+01 0.589E+02 -.255E+02 0.164E+00 -.526E+01 -.517E+01 0.336E-03 0.247E-04 0.117E-03 -.421E+02 -.656E+01 0.732E+02 0.450E+02 0.490E+01 -.808E+02 -.280E+01 0.172E+01 0.754E+01 -.654E-05 0.376E-03 -.433E-03 -.421E+02 0.656E+01 0.732E+02 0.450E+02 -.490E+01 -.808E+02 -.280E+01 -.172E+01 0.754E+01 -.654E-05 -.376E-03 -.433E-03 0.200E+02 -.443E+02 -.175E+02 -.270E+02 0.477E+02 0.169E+02 0.705E+01 -.337E+01 0.558E+00 -.303E-03 0.390E-03 -.374E-03 0.200E+02 0.443E+02 -.175E+02 -.270E+02 -.477E+02 0.169E+02 0.705E+01 0.337E+01 0.558E+00 -.303E-03 -.390E-03 -.374E-03 -.654E+02 0.263E+02 -.609E+02 0.734E+02 -.252E+02 0.625E+02 -.792E+01 -.113E+01 -.154E+01 0.251E-03 -.463E-04 -.270E-03 -.654E+02 -.263E+02 -.609E+02 0.734E+02 0.252E+02 0.625E+02 -.792E+01 0.113E+01 -.154E+01 0.251E-03 0.463E-04 -.270E-03 -.313E+01 0.535E+02 0.516E+02 0.216E+01 -.577E+02 -.588E+02 0.996E+00 0.407E+01 0.717E+01 0.201E-03 -.170E-03 -.440E-03 -.313E+01 -.535E+02 0.516E+02 0.216E+01 0.577E+02 -.588E+02 0.996E+00 -.407E+01 0.717E+01 0.201E-03 0.170E-03 -.440E-03 0.932E+01 0.886E+02 0.979E+02 -.946E+01 -.964E+02 -.992E+02 0.149E+00 0.785E+01 0.131E+01 -.171E-04 0.259E-03 0.165E-03 0.932E+01 -.886E+02 0.979E+02 -.946E+01 0.964E+02 -.992E+02 0.149E+00 -.785E+01 0.131E+01 -.171E-04 -.259E-03 0.165E-03 -.150E+02 0.313E+01 0.134E+02 0.184E+02 -.200E+01 -.735E+01 -.343E+01 -.115E+01 -.603E+01 0.426E-04 0.283E-04 0.458E-05 -.150E+02 -.313E+01 0.134E+02 0.184E+02 0.200E+01 -.735E+01 -.343E+01 0.115E+01 -.603E+01 0.426E-04 -.283E-04 0.458E-05 -.347E+02 0.306E-12 -.220E+03 0.354E+02 -.227E-14 0.228E+03 -.702E+00 0.000E+00 -.850E+01 -.246E-03 -.186E-12 -.354E-03 -.955E+02 -.345E-13 -.588E+02 0.103E+03 0.148E-14 0.553E+02 -.784E+01 0.000E+00 0.353E+01 -.620E-04 -.217E-12 -.130E-02 0.442E+02 -.407E-13 0.529E+02 -.470E+02 -.108E-14 -.605E+02 0.272E+01 0.000E+00 0.762E+01 0.210E-03 0.182E-12 0.284E-04 -.399E+02 0.765E-12 -.179E+03 0.411E+02 0.279E-14 0.186E+03 -.110E+01 0.000E+00 -.698E+01 -.616E-03 0.115E-12 -.786E-03 0.936E+02 -.630E-12 -.115E+03 -.100E+03 -.309E-14 0.120E+03 0.668E+01 0.000E+00 -.521E+01 0.453E-03 0.202E-12 -.619E-03 -.105E+03 -.301E-13 -.516E+02 0.112E+03 0.103E-14 0.479E+02 -.761E+01 0.000E+00 0.376E+01 0.146E-05 0.109E-12 -.203E-03 -.506E+02 0.220E+02 0.970E+02 0.556E+02 -.243E+02 -.933E+02 -.506E+01 0.236E+01 -.377E+01 -.759E-04 -.197E-03 0.280E-03 -.506E+02 -.220E+02 0.970E+02 0.556E+02 0.243E+02 -.933E+02 -.506E+01 -.236E+01 -.377E+01 -.759E-04 0.197E-03 0.280E-03 0.198E+02 0.487E+02 0.193E+03 -.219E+02 -.548E+02 -.197E+03 0.211E+01 0.609E+01 0.400E+01 0.227E-04 -.241E-03 0.330E-03 0.198E+02 -.487E+02 0.193E+03 -.219E+02 0.548E+02 -.197E+03 0.211E+01 -.609E+01 0.400E+01 0.227E-04 0.241E-03 0.330E-03 0.628E+02 -.186E+02 -.168E+03 -.695E+02 0.168E+02 0.173E+03 0.663E+01 0.182E+01 -.453E+01 -.651E-04 0.190E-03 -.777E-03 0.628E+02 0.186E+02 -.168E+03 -.695E+02 -.168E+02 0.173E+03 0.663E+01 -.182E+01 -.453E+01 -.651E-04 -.190E-03 -.777E-03 -.978E+01 -.462E+02 -.162E+03 0.156E+02 0.495E+02 0.166E+03 -.579E+01 -.339E+01 -.376E+01 0.207E-03 0.357E-03 -.104E-02 -.978E+01 0.462E+02 -.162E+03 0.156E+02 -.495E+02 0.166E+03 -.579E+01 0.339E+01 -.376E+01 0.207E-03 -.357E-03 -.104E-02 0.457E+02 0.165E+02 -.187E+03 -.505E+02 -.139E+02 0.194E+03 0.471E+01 -.263E+01 -.615E+01 0.443E-03 0.108E-04 -.872E-03 0.457E+02 -.165E+02 -.187E+03 -.505E+02 0.139E+02 0.194E+03 0.471E+01 0.263E+01 -.615E+01 0.443E-03 -.108E-04 -.872E-03 -.115E+02 0.506E+02 -.135E+03 0.171E+02 -.538E+02 0.137E+03 -.562E+01 0.320E+01 -.232E+01 -.269E-03 0.492E-04 -.718E-03 -.115E+02 -.506E+02 -.135E+03 0.171E+02 0.538E+02 0.137E+03 -.562E+01 -.320E+01 -.232E+01 -.269E-03 -.492E-04 -.718E-03 0.178E+02 0.690E+02 0.167E+03 -.191E+02 -.766E+02 -.169E+03 0.129E+01 0.753E+01 0.164E+01 -.532E-04 -.235E-03 0.402E-03 0.178E+02 -.690E+02 0.167E+03 -.191E+02 0.766E+02 -.169E+03 0.129E+01 -.753E+01 0.164E+01 -.532E-04 0.235E-03 0.402E-03 0.459E+02 -.376E+02 0.198E+03 -.504E+02 0.424E+02 -.203E+03 0.443E+01 -.489E+01 0.435E+01 0.519E-04 -.301E-03 0.547E-03 0.459E+02 0.376E+02 0.198E+03 -.504E+02 -.424E+02 -.203E+03 0.443E+01 0.489E+01 0.435E+01 0.519E-04 0.301E-03 0.547E-03 -.169E+02 -.166E-12 0.147E+03 0.197E+02 -.166E-14 -.153E+03 -.279E+01 0.000E+00 0.679E+01 -.119E-03 0.105E-12 0.268E-03 0.626E+02 -.262E-12 -.208E+03 -.701E+02 0.374E-14 0.212E+03 0.744E+01 0.000E+00 -.419E+01 0.666E-04 0.772E-13 -.105E-02 0.852E+02 -.205E-12 0.525E+02 -.935E+02 -.328E-14 -.531E+02 0.823E+01 0.000E+00 0.560E+00 0.345E-03 0.999E-13 0.135E-03 -.826E+02 -.248E-13 -.207E+03 0.892E+02 -.228E-14 0.212E+03 -.658E+01 0.000E+00 -.544E+01 -.153E-03 0.483E-13 -.217E-03 ----------------------------------------------------------------------------------------------- 0.658E+02 0.938E-10 0.132E+03 -.995E-13 -.359E-12 0.105E-10 -.658E+02 0.000E+00 -.132E+03 -.374E-02 0.379E-11 -.139E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.93016 8.02780 1.58142 0.004108 0.000000 -0.001037 4.45137 8.02780 4.10588 0.001057 0.000000 -0.008072 5.59520 13.18760 4.54822 -0.002970 0.000079 0.005260 5.59520 2.86800 4.54822 -0.002970 -0.000079 0.005260 0.03887 0.00000 4.19919 -0.002694 0.000000 0.006204 3.42088 0.00000 1.33944 0.001426 0.000000 -0.002059 2.87610 4.95340 2.19590 0.005033 0.002669 -0.005398 2.87610 11.10220 2.19590 0.005033 -0.002669 -0.005398 8.88270 12.19027 3.26367 -0.003454 0.008078 0.003881 8.88270 3.86533 3.26367 -0.003454 -0.008078 0.003881 1.39196 12.18203 7.97287 0.002472 0.002046 0.011889 1.39196 3.87357 7.97287 0.002472 -0.002046 0.011889 8.39765 0.00000 8.23334 0.024598 0.000000 -0.002635 3.46998 8.02780 7.99997 0.006481 0.000000 -0.019872 6.14184 11.81106 8.21415 0.024008 -0.009335 -0.000253 6.14184 4.24454 8.21415 0.024008 0.009335 -0.000253 8.52641 13.36582 6.15298 0.057440 -0.049981 0.003806 8.52641 2.68978 6.15298 0.057440 0.049981 0.003806 3.78848 10.75370 5.96243 0.002428 0.030240 0.016881 3.78848 5.30190 5.96243 0.002428 -0.030240 0.016881 8.52326 13.27898 9.89063 -0.002784 0.035738 0.018240 8.52326 2.77662 9.89063 -0.002784 -0.035738 0.018240 3.55169 10.75923 9.82638 -0.016843 -0.059503 0.073248 3.55169 5.29637 9.82638 -0.016843 0.059503 0.073248 1.37019 8.02780 2.80098 0.003680 0.000000 0.000540 7.54366 8.02780 4.89074 -0.001280 0.000000 0.008721 2.77686 14.11778 3.69023 -0.001981 0.000408 0.001157 2.77686 1.93782 3.69023 -0.001981 -0.000408 0.001157 6.45822 0.00000 1.98227 -0.003946 0.000000 0.010100 0.41890 0.00000 1.01775 -0.001054 0.000000 0.003712 5.69203 5.70509 1.18859 -0.000318 -0.003787 0.001863 5.69203 10.35051 1.18859 -0.000318 0.003787 0.001863 4.73202 11.69215 6.60864 0.034143 -0.010278 0.013957 4.73202 4.36345 6.60864 0.034143 0.010278 0.013957 9.48286 12.28257 6.43385 -0.007913 0.021714 -0.004724 9.48286 3.77303 6.43385 -0.007913 -0.021714 -0.004724 7.18530 13.07626 6.66059 -0.035792 -0.008006 -0.009192 7.18530 2.97934 6.66059 -0.035792 0.008006 -0.009192 9.04245 14.68558 6.61083 -0.003360 0.018596 -0.007514 9.04245 1.37002 6.61083 -0.003360 -0.018596 -0.007514 3.99627 9.36806 6.43295 0.024188 -0.082173 0.052151 3.99627 6.68754 6.43295 0.024188 0.082173 0.052151 2.37331 11.19766 6.21338 -0.072308 0.037698 -0.012984 2.37331 4.85794 6.21338 -0.072308 -0.037698 -0.012984 8.41618 13.49803 4.62435 -0.005392 0.000505 0.013262 8.41618 2.55757 4.62435 -0.005392 -0.000505 0.013262 4.03447 10.77207 4.48433 0.008472 0.031521 -0.097970 4.03447 5.28353 4.48433 0.008472 -0.031521 -0.097970 1.51443 8.02780 7.09718 -0.033386 0.000000 0.027470 7.79083 10.51812 3.22332 -0.043790 -0.030545 0.000691 7.79083 5.53748 3.22332 -0.043790 0.030545 0.000691 2.09873 14.01526 7.09887 -0.019097 -0.020681 0.005764 2.09873 2.04034 7.09887 -0.019097 0.020681 0.005764 7.27848 10.15077 7.47151 -0.033869 0.019776 0.038048 7.27848 5.90483 7.47151 -0.033869 -0.019776 0.038048 0.80726 11.00091 4.01125 0.020307 -0.020433 0.032811 0.80726 5.05469 4.01125 0.020307 0.020433 0.032811 2.94537 11.99078 9.18998 0.017953 0.037956 -0.020148 2.94537 4.06482 9.18998 0.017953 -0.037956 -0.020148 7.74460 12.06780 9.41675 0.024380 0.001800 0.011191 7.74460 3.98780 9.41675 0.024380 -0.001800 0.011191 0.23966 13.24919 9.18799 -0.016655 -0.028335 0.026562 0.23966 2.80641 9.18799 -0.016655 0.028335 0.026562 7.77217 14.50761 9.37719 -0.013672 -0.014594 0.019440 7.77217 1.54799 9.37719 -0.013672 0.014594 0.019440 2.83804 9.56787 9.15460 0.004534 0.006914 0.020521 2.83804 6.48773 9.15460 0.004534 -0.006914 0.020521 4.98589 10.71583 9.42211 0.008174 0.019933 -0.026126 4.98589 5.33977 9.42211 0.008174 -0.019933 -0.026126 8.64891 13.31403 11.32539 0.005670 -0.007484 -0.057379 8.64891 2.74157 11.32539 0.005670 0.007484 -0.057379 3.36657 10.72225 11.25175 -0.004566 0.007134 -0.064942 3.36657 5.33335 11.25175 -0.004566 -0.007134 -0.064942 5.35783 8.02780 8.75083 -0.084470 0.000000 0.018717 6.51940 0.00000 7.33260 -0.016291 0.000000 -0.022292 0.75268 0.00000 8.81208 0.040861 0.000000 0.016821 0.59905 2.95731 2.00332 0.018381 -0.022130 0.020298 0.59905 13.09829 2.00332 0.018381 0.022130 0.020298 5.28076 13.63851 8.75041 -0.004309 0.011749 -0.009806 5.28076 2.41709 8.75041 -0.004309 -0.011749 -0.009806 0.40740 10.38500 8.60280 0.008666 -0.004890 -0.010697 0.40740 5.67060 8.60280 0.008666 0.004890 -0.010697 7.30665 3.10320 2.05213 -0.007774 -0.002738 0.001604 7.30665 12.95240 2.05213 -0.007774 0.002738 0.001604 5.36124 0.00000 4.81175 0.000802 0.000000 0.000063 1.03058 0.00000 11.39284 0.026357 0.000000 -0.070502 1.29897 8.02780 6.15298 0.004379 0.000000 -0.027044 0.67470 8.02780 7.58711 0.014618 0.000000 0.019018 6.94263 10.47435 2.67467 0.039084 -0.004454 0.006627 6.94263 5.58125 2.67467 0.039084 0.004454 0.006627 7.75299 9.79691 3.91319 0.011486 0.013156 -0.024840 7.75299 6.25869 3.91319 0.011486 -0.013156 -0.024840 2.40701 13.82002 6.19191 -0.002210 0.014337 0.001454 2.40701 2.23558 6.19191 -0.002210 -0.014337 0.001454 1.20879 14.43587 6.99210 0.005120 0.008627 -0.001746 1.20879 1.61973 6.99210 0.005120 -0.008627 -0.001746 8.24047 10.27535 7.63073 0.046575 0.003595 0.035062 8.24047 5.78025 7.63073 0.046575 -0.003595 0.035062 7.18449 9.67899 6.62439 -0.003889 -0.024160 -0.041913 7.18449 6.37661 6.62439 -0.003889 0.024160 -0.041913 0.79430 10.02728 3.85889 -0.002754 0.007260 -0.007239 0.79430 6.02832 3.85889 -0.002754 -0.007260 -0.007239 1.31158 11.14483 4.87895 -0.012147 0.005612 -0.023670 1.31158 4.91077 4.87895 -0.012147 -0.005612 -0.023670 5.45947 8.02780 9.71695 0.006494 0.000000 -0.019978 6.24601 8.02780 8.36835 0.075016 0.000000 -0.035828 6.17393 0.00000 6.41468 0.012833 0.000000 0.013386 0.92552 0.00000 9.80532 -0.041362 0.000000 -0.007785 5.74214 0.00000 7.91536 -0.001487 0.000000 0.008233 1.62280 0.00000 8.38640 -0.016737 0.000000 -0.006985 1.35859 2.59447 2.57051 -0.022853 0.017612 -0.016189 1.35859 13.46113 2.57051 -0.022853 -0.017612 -0.016189 0.32528 2.14813 1.48839 -0.000124 0.005477 0.000563 0.32528 13.90747 1.48839 -0.000124 -0.005477 0.000563 4.50974 13.43216 9.31893 -0.022070 -0.007220 -0.004467 4.50974 2.62344 9.31893 -0.022070 0.007220 -0.004467 6.01232 14.07199 9.26566 0.021775 0.000439 -0.003993 6.01232 1.98361 9.26566 0.021775 -0.000439 -0.003993 9.46133 10.69306 9.35731 -0.006113 0.008640 0.019549 9.46133 5.36254 9.35731 -0.006113 -0.008640 0.019549 1.23490 9.92205 8.96603 0.016251 0.002208 -0.000575 1.23490 6.13355 8.96603 0.016251 -0.002208 -0.000575 7.12761 2.15478 1.82898 -0.002792 0.019426 0.003021 7.12761 13.90082 1.82898 -0.002792 -0.019426 0.003021 6.74358 3.69663 1.49918 -0.000107 -0.005710 0.002953 6.74358 12.35897 1.49918 -0.000107 0.005710 0.002953 5.71602 0.00000 3.87778 -0.010244 0.000000 -0.002106 0.20007 0.00000 11.89417 -0.084676 0.000000 0.036727 4.38777 0.00000 4.72332 -0.006780 0.000000 -0.004274 1.76090 0.00000 12.02729 0.012437 0.000000 0.040782 ----------------------------------------------------------------------------------- total drift: -0.050956 0.000000 -0.019847 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4521207147 eV energy without entropy= -680.4521207147 energy(sigma->0) = -680.45212071 d Force =-0.4249493E-04[-0.132E-02, 0.123E-02] d Energy = 0.4470579E-04-0.872E-04 d Force = 0.8497605E+01[ 0.852E+01, 0.848E+01] d Ewald = 0.8497605E+01 0.221E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.3257574E-03 (-0.5969273E-01) number of electron 559.9999983 magnetization augmentation part 34.9589266 magnetization free energy = -0.670915078895E+03 energy without entropy= -0.670915078895E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1176288E-02 (-0.1357469E-02) number of electron 559.9999983 magnetization augmentation part 34.9587929 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8527 0.8527 free energy = -0.670916255183E+03 energy without entropy= -0.670916255183E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8138850E-04 (-0.3245382E-04) number of electron 559.9999983 magnetization augmentation part 34.9588406 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3723 1.0449 1.6998 free energy = -0.670916173794E+03 energy without entropy= -0.670916173794E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1815992E-04 (-0.3688887E-04) number of electron 559.9999983 magnetization augmentation part 34.9588724 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2364 1.9029 0.9031 0.9031 free energy = -0.670916155634E+03 energy without entropy= -0.670916155634E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3357258E-05 (-0.7163891E-05) number of electron 559.9999983 magnetization augmentation part 34.9588724 magnetization free energy = -0.670916152277E+03 energy without entropy= -0.670916152277E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0995 2 -39.8224 3 -39.5994 4 -39.5994 5 -39.9214 6 -40.5900 7 -40.5015 8 -40.5015 9 -44.2143 10 -44.2143 11 -42.3869 12 -42.3869 13 -42.3291 14 -42.3763 15 -42.3226 16 -42.3226 17 -99.0698 18 -99.0698 19 -98.7491 20 -98.7491 21 -97.1119 22 -97.1119 23 -97.1892 24 -97.1892 25 -98.1853 26 -98.3780 27 -98.2082 28 -98.2082 29 -98.1064 30 -97.5113 31 -98.1403 32 -98.1403 33 -78.2942 34 -78.2942 35 -78.5189 36 -78.5189 37 -78.5126 38 -78.5126 39 -78.6853 40 -78.6853 41 -78.2946 42 -78.2946 43 -78.4325 44 -78.4325 45 -78.9723 46 -78.9723 47 -78.2774 48 -78.2774 49 -79.3737 50 -80.3026 51 -80.3026 52 -78.9135 53 -78.9135 54 -79.0355 55 -79.0355 56 -80.0064 57 -80.0064 58 -76.9965 59 -76.9965 60 -76.8991 61 -76.8991 62 -76.8339 63 -76.8339 64 -76.9933 65 -76.9933 66 -77.1654 67 -77.1654 68 -76.9109 69 -76.9109 70 -76.1983 71 -76.1983 72 -76.2572 73 -76.2572 74 -78.5491 75 -78.6260 76 -77.9778 77 -80.2188 78 -80.2188 79 -78.1622 80 -78.1622 81 -78.5184 82 -78.5184 83 -80.3633 84 -80.3633 85 -79.5728 86 -77.9623 87 -43.4422 88 -43.1979 89 -43.3054 90 -43.3054 91 -43.5451 92 -43.5451 93 -42.7814 94 -42.7814 95 -42.4169 96 -42.4169 97 -42.4772 98 -42.4772 99 -42.9211 100 -42.9211 101 -43.6490 102 -43.6490 103 -42.6713 104 -42.6713 105 -42.3641 106 -42.5352 107 -42.3334 108 -40.8692 109 -42.5679 110 -42.2689 111 -43.2262 112 -43.2262 113 -43.4092 114 -43.4092 115 -41.7795 116 -41.7795 117 -41.4310 118 -41.4310 119 -42.1308 120 -42.1308 121 -41.3687 122 -41.3687 123 -43.6686 124 -43.6686 125 -43.8034 126 -43.8034 127 -42.9126 128 -41.7774 129 -43.4498 130 -42.0506 E-fermi : -2.6573 XC(G=0): -3.8733 alpha+bet : -3.0568 Fermi energy: -2.6573023424 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7999 2.00000 2 -33.3051 2.00000 3 -33.2241 2.00000 4 -33.2241 2.00000 5 -32.6378 2.00000 6 -32.5506 2.00000 7 -32.3419 2.00000 8 -32.3415 2.00000 9 -27.4993 2.00000 10 -27.4918 2.00000 11 -27.1281 2.00000 12 -27.1208 2.00000 13 -25.5458 2.00000 14 -25.5394 2.00000 15 -25.4551 2.00000 16 -25.4496 2.00000 17 -24.9973 2.00000 18 -24.9954 2.00000 19 -24.7914 2.00000 20 -24.7885 2.00000 21 -24.7589 2.00000 22 -24.7570 2.00000 23 -24.5236 2.00000 24 -24.5219 2.00000 25 -24.2450 2.00000 26 -24.0932 2.00000 27 -23.7388 2.00000 28 -23.7128 2.00000 29 -23.7124 2.00000 30 -23.6953 2.00000 31 -23.3887 2.00000 32 -23.3483 2.00000 33 -23.3316 2.00000 34 -23.2956 2.00000 35 -23.2885 2.00000 36 -23.2754 2.00000 37 -23.1922 2.00000 38 -23.1784 2.00000 39 -23.0828 2.00000 40 -23.0766 2.00000 41 -23.0427 2.00000 42 -22.9869 2.00000 43 -22.9224 2.00000 44 -22.9097 2.00000 45 -22.8574 2.00000 46 -22.7907 2.00000 47 -22.7852 2.00000 48 -22.7702 2.00000 49 -22.7637 2.00000 50 -22.4243 2.00000 51 -21.4695 2.00000 52 -21.4611 2.00000 53 -21.4004 2.00000 54 -21.3929 2.00000 55 -21.3431 2.00000 56 -21.3351 2.00000 57 -21.3148 2.00000 58 -21.2913 2.00000 59 -21.2760 2.00000 60 -21.2625 2.00000 61 -21.2463 2.00000 62 -21.2296 2.00000 63 -18.0131 2.00000 64 -17.9100 2.00000 65 -17.8419 2.00000 66 -17.7931 2.00000 67 -17.7785 2.00000 68 -17.6840 2.00000 69 -17.6700 2.00000 70 -17.3108 2.00000 71 -17.2413 2.00000 72 -17.1803 2.00000 73 -17.1503 2.00000 74 -16.8340 2.00000 75 -16.7887 2.00000 76 -16.7673 2.00000 77 -16.7418 2.00000 78 -16.7270 2.00000 79 -16.7184 2.00000 80 -16.6523 2.00000 81 -16.6507 2.00000 82 -16.5426 2.00000 83 -16.1643 2.00000 84 -16.1551 2.00000 85 -16.0877 2.00000 86 -16.0664 2.00000 87 -16.0511 2.00000 88 -16.0317 2.00000 89 -15.9036 2.00000 90 -15.8864 2.00000 91 -15.8645 2.00000 92 -15.8579 2.00000 93 -15.8444 2.00000 94 -15.8390 2.00000 95 -13.4652 2.00000 96 -13.3093 2.00000 97 -13.1969 2.00000 98 -13.1142 2.00000 99 -12.9969 2.00000 100 -12.8289 2.00000 101 -12.6511 2.00000 102 -12.5513 2.00000 103 -12.4121 2.00000 104 -12.3621 2.00000 105 -12.2390 2.00000 106 -12.2307 2.00000 107 -12.1586 2.00000 108 -12.0381 2.00000 109 -11.8514 2.00000 110 -11.8390 2.00000 111 -11.7251 2.00000 112 -11.6527 2.00000 113 -11.6519 2.00000 114 -11.5983 2.00000 115 -11.5395 2.00000 116 -11.3565 2.00000 117 -11.3162 2.00000 118 -11.1906 2.00000 119 -11.0886 2.00000 120 -11.0207 2.00000 121 -10.9590 2.00000 122 -10.9503 2.00000 123 -10.8833 2.00000 124 -10.8363 2.00000 125 -10.7491 2.00000 126 -10.7469 2.00000 127 -10.7036 2.00000 128 -10.6589 2.00000 129 -10.5981 2.00000 130 -10.5934 2.00000 131 -10.4967 2.00000 132 -10.4253 2.00000 133 -10.3961 2.00000 134 -10.2213 2.00000 135 -10.1865 2.00000 136 -10.1065 2.00000 137 -10.0912 2.00000 138 -10.0597 2.00000 139 -9.9677 2.00000 140 -9.9561 2.00000 141 -9.7000 2.00000 142 -9.6601 2.00000 143 -9.5206 2.00000 144 -9.4314 2.00000 145 -9.3679 2.00000 146 -9.3676 2.00000 147 -9.3586 2.00000 148 -9.2689 2.00000 149 -9.2247 2.00000 150 -8.9734 2.00000 151 -8.9577 2.00000 152 -8.8983 2.00000 153 -8.8849 2.00000 154 -8.6913 2.00000 155 -8.4070 2.00000 156 -8.3697 2.00000 157 -8.3612 2.00000 158 -8.3127 2.00000 159 -8.2138 2.00000 160 -8.1520 2.00000 161 -8.0407 2.00000 162 -8.0033 2.00000 163 -7.9582 2.00000 164 -7.8912 2.00000 165 -7.8869 2.00000 166 -7.8335 2.00000 167 -7.8075 2.00000 168 -7.7716 2.00000 169 -7.7327 2.00000 170 -7.6546 2.00000 171 -7.6478 2.00000 172 -7.5788 2.00000 173 -7.5022 2.00000 174 -7.4569 2.00000 175 -7.4497 2.00000 176 -7.3407 2.00000 177 -7.3299 2.00000 178 -7.2917 2.00000 179 -7.2890 2.00000 180 -7.2497 2.00000 181 -7.2196 2.00000 182 -7.2099 2.00000 183 -7.1762 2.00000 184 -7.1098 2.00000 185 -7.0870 2.00000 186 -7.0730 2.00000 187 -6.9979 2.00000 188 -6.9787 2.00000 189 -6.9350 2.00000 190 -6.9166 2.00000 191 -6.9100 2.00000 192 -6.8446 2.00000 193 -6.7702 2.00000 194 -6.7252 2.00000 195 -6.7013 2.00000 196 -6.6656 2.00000 197 -6.6295 2.00000 198 -6.5581 2.00000 199 -6.4430 2.00000 200 -6.4245 2.00000 201 -6.4151 2.00000 202 -6.3509 2.00000 203 -6.2352 2.00000 204 -6.2350 2.00000 205 -6.2151 2.00000 206 -6.1335 2.00000 207 -6.1319 2.00000 208 -6.0978 2.00000 209 -6.0857 2.00000 210 -6.0741 2.00000 211 -6.0499 2.00000 212 -6.0343 2.00000 213 -6.0254 2.00000 214 -6.0102 2.00000 215 -6.0065 2.00000 216 -5.9864 2.00000 217 -5.9607 2.00000 218 -5.9444 2.00000 219 -5.9283 2.00000 220 -5.8957 2.00000 221 -5.8914 2.00000 222 -5.8792 2.00000 223 -5.8277 2.00000 224 -5.8229 2.00000 225 -5.7944 2.00000 226 -5.7816 2.00000 227 -5.7742 2.00000 228 -5.7282 2.00000 229 -5.7097 2.00000 230 -5.6841 2.00000 231 -5.6583 2.00000 232 -5.6456 2.00000 233 -5.6272 2.00000 234 -5.5304 2.00000 235 -5.5022 2.00000 236 -5.4714 2.00000 237 -5.3897 2.00000 238 -5.3105 2.00000 239 -5.2855 2.00000 240 -5.2564 2.00000 241 -5.2004 2.00000 242 -5.1698 2.00000 243 -5.1436 2.00000 244 -5.1430 2.00000 245 -5.1255 2.00000 246 -5.0937 2.00000 247 -5.0876 2.00000 248 -5.0781 2.00000 249 -5.0549 2.00000 250 -5.0384 2.00000 251 -5.0202 2.00000 252 -5.0104 2.00000 253 -4.9882 2.00000 254 -4.9821 2.00000 255 -4.9574 2.00000 256 -4.9095 2.00000 257 -4.8819 2.00000 258 -4.8327 2.00000 259 -4.8093 2.00000 260 -4.8056 2.00000 261 -4.7861 2.00000 262 -4.7449 2.00000 263 -4.7322 2.00000 264 -4.7117 2.00000 265 -4.6866 2.00000 266 -4.5801 2.00000 267 -4.4699 2.00000 268 -4.3705 2.00000 269 -3.8803 2.00000 270 -3.7073 2.00000 271 -3.6115 2.00000 272 -3.4697 2.00000 273 -3.1194 2.00000 274 -3.0698 2.00000 275 -3.0653 2.00000 276 -3.0379 2.00000 277 -3.0313 2.00000 278 -2.9511 2.00000 279 -2.9214 2.00000 280 -2.9056 2.00000 281 -0.5684 0.00000 282 0.2167 0.00000 283 0.2531 0.00000 284 0.7024 0.00000 285 1.1241 0.00000 286 1.1685 0.00000 287 1.1964 0.00000 288 1.3543 0.00000 289 1.4622 0.00000 290 1.5523 0.00000 291 1.7190 0.00000 292 1.7511 0.00000 293 1.8085 0.00000 294 1.8538 0.00000 295 1.9727 0.00000 296 2.0323 0.00000 297 2.0804 0.00000 298 2.1827 0.00000 299 2.2325 0.00000 300 2.2482 0.00000 301 2.3360 0.00000 302 2.3805 0.00000 303 2.4398 0.00000 304 2.4654 0.00000 305 2.5704 0.00000 306 2.6307 0.00000 307 2.7027 0.00000 308 2.7786 0.00000 309 2.7915 0.00000 310 2.8093 0.00000 311 2.8493 0.00000 312 2.8597 0.00000 313 2.9065 0.00000 314 2.9649 0.00000 315 3.0453 0.00000 316 3.0539 0.00000 317 3.1355 0.00000 318 3.1599 0.00000 319 3.1691 0.00000 320 3.1973 0.00000 321 3.2812 0.00000 322 3.2841 0.00000 323 3.3355 0.00000 324 3.3732 0.00000 325 3.4261 0.00000 326 3.4270 0.00000 327 3.4961 0.00000 328 3.5003 0.00000 329 3.5583 0.00000 330 3.5611 0.00000 331 3.6099 0.00000 332 3.6621 0.00000 333 3.6649 0.00000 334 3.7106 0.00000 335 3.7244 0.00000 336 3.7459 0.00000 337 3.7819 0.00000 338 3.8182 0.00000 339 3.8686 0.00000 340 3.8919 0.00000 341 3.9182 0.00000 342 3.9330 0.00000 343 3.9910 0.00000 344 4.0112 0.00000 345 4.0260 0.00000 346 4.0497 0.00000 347 4.0560 0.00000 348 4.0915 0.00000 349 4.1131 0.00000 350 4.1277 0.00000 351 4.1799 0.00000 352 4.1827 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7999 2.00000 2 -33.3051 2.00000 3 -33.2241 2.00000 4 -33.2241 2.00000 5 -32.6378 2.00000 6 -32.5506 2.00000 7 -32.3419 2.00000 8 -32.3415 2.00000 9 -27.4992 2.00000 10 -27.4917 2.00000 11 -27.1283 2.00000 12 -27.1209 2.00000 13 -25.5449 2.00000 14 -25.5385 2.00000 15 -25.4560 2.00000 16 -25.4505 2.00000 17 -24.9974 2.00000 18 -24.9955 2.00000 19 -24.7914 2.00000 20 -24.7885 2.00000 21 -24.7590 2.00000 22 -24.7571 2.00000 23 -24.5232 2.00000 24 -24.5215 2.00000 25 -24.2450 2.00000 26 -24.0933 2.00000 27 -23.7376 2.00000 28 -23.7152 2.00000 29 -23.7119 2.00000 30 -23.6974 2.00000 31 -23.3881 2.00000 32 -23.3469 2.00000 33 -23.3294 2.00000 34 -23.2958 2.00000 35 -23.2864 2.00000 36 -23.2766 2.00000 37 -23.1924 2.00000 38 -23.1787 2.00000 39 -23.0804 2.00000 40 -23.0752 2.00000 41 -23.0424 2.00000 42 -22.9879 2.00000 43 -22.9252 2.00000 44 -22.9118 2.00000 45 -22.8573 2.00000 46 -22.7902 2.00000 47 -22.7845 2.00000 48 -22.7710 2.00000 49 -22.7646 2.00000 50 -22.4243 2.00000 51 -21.4659 2.00000 52 -21.4575 2.00000 53 -21.3885 2.00000 54 -21.3845 2.00000 55 -21.3503 2.00000 56 -21.3396 2.00000 57 -21.3219 2.00000 58 -21.2973 2.00000 59 -21.2771 2.00000 60 -21.2635 2.00000 61 -21.2465 2.00000 62 -21.2302 2.00000 63 -18.0165 2.00000 64 -17.9100 2.00000 65 -17.8420 2.00000 66 -17.7867 2.00000 67 -17.7789 2.00000 68 -17.6931 2.00000 69 -17.6776 2.00000 70 -17.3103 2.00000 71 -17.2410 2.00000 72 -17.1510 2.00000 73 -17.1470 2.00000 74 -16.8339 2.00000 75 -16.7884 2.00000 76 -16.7673 2.00000 77 -16.7411 2.00000 78 -16.7272 2.00000 79 -16.7200 2.00000 80 -16.6511 2.00000 81 -16.6501 2.00000 82 -16.5632 2.00000 83 -16.1633 2.00000 84 -16.1560 2.00000 85 -16.0879 2.00000 86 -16.0679 2.00000 87 -16.0518 2.00000 88 -16.0316 2.00000 89 -15.9028 2.00000 90 -15.8868 2.00000 91 -15.8644 2.00000 92 -15.8561 2.00000 93 -15.8450 2.00000 94 -15.8391 2.00000 95 -13.4165 2.00000 96 -13.2596 2.00000 97 -13.1861 2.00000 98 -13.1192 2.00000 99 -13.0557 2.00000 100 -12.9120 2.00000 101 -12.6476 2.00000 102 -12.5511 2.00000 103 -12.4090 2.00000 104 -12.3602 2.00000 105 -12.2393 2.00000 106 -12.2298 2.00000 107 -12.1596 2.00000 108 -12.0357 2.00000 109 -11.8712 2.00000 110 -11.8672 2.00000 111 -11.7425 2.00000 112 -11.6459 2.00000 113 -11.6196 2.00000 114 -11.5291 2.00000 115 -11.5238 2.00000 116 -11.3526 2.00000 117 -11.3256 2.00000 118 -11.2133 2.00000 119 -11.0967 2.00000 120 -11.0574 2.00000 121 -10.9244 2.00000 122 -10.8963 2.00000 123 -10.8881 2.00000 124 -10.8381 2.00000 125 -10.8018 2.00000 126 -10.8005 2.00000 127 -10.7422 2.00000 128 -10.6592 2.00000 129 -10.5884 2.00000 130 -10.5685 2.00000 131 -10.4405 2.00000 132 -10.4311 2.00000 133 -10.3775 2.00000 134 -10.1930 2.00000 135 -10.1770 2.00000 136 -10.0991 2.00000 137 -10.0973 2.00000 138 -10.0636 2.00000 139 -9.9818 2.00000 140 -9.9516 2.00000 141 -9.7193 2.00000 142 -9.6819 2.00000 143 -9.5329 2.00000 144 -9.4353 2.00000 145 -9.4029 2.00000 146 -9.3645 2.00000 147 -9.3005 2.00000 148 -9.2672 2.00000 149 -9.1149 2.00000 150 -9.0407 2.00000 151 -8.9630 2.00000 152 -8.9364 2.00000 153 -8.8843 2.00000 154 -8.6661 2.00000 155 -8.4559 2.00000 156 -8.4082 2.00000 157 -8.3720 2.00000 158 -8.2882 2.00000 159 -8.2063 2.00000 160 -8.1461 2.00000 161 -7.9887 2.00000 162 -7.9831 2.00000 163 -7.9497 2.00000 164 -7.9414 2.00000 165 -7.9096 2.00000 166 -7.8364 2.00000 167 -7.7735 2.00000 168 -7.7651 2.00000 169 -7.7279 2.00000 170 -7.6414 2.00000 171 -7.6306 2.00000 172 -7.5666 2.00000 173 -7.5018 2.00000 174 -7.4798 2.00000 175 -7.4733 2.00000 176 -7.4171 2.00000 177 -7.3999 2.00000 178 -7.2856 2.00000 179 -7.2283 2.00000 180 -7.2119 2.00000 181 -7.1831 2.00000 182 -7.1694 2.00000 183 -7.1192 2.00000 184 -7.0903 2.00000 185 -7.0742 2.00000 186 -7.0441 2.00000 187 -7.0273 2.00000 188 -6.9514 2.00000 189 -6.9488 2.00000 190 -6.9047 2.00000 191 -6.9043 2.00000 192 -6.8248 2.00000 193 -6.8233 2.00000 194 -6.7341 2.00000 195 -6.7319 2.00000 196 -6.7120 2.00000 197 -6.6710 2.00000 198 -6.5571 2.00000 199 -6.4597 2.00000 200 -6.3945 2.00000 201 -6.3428 2.00000 202 -6.3186 2.00000 203 -6.2679 2.00000 204 -6.2359 2.00000 205 -6.2000 2.00000 206 -6.1533 2.00000 207 -6.1231 2.00000 208 -6.1003 2.00000 209 -6.0623 2.00000 210 -6.0440 2.00000 211 -6.0414 2.00000 212 -6.0391 2.00000 213 -6.0275 2.00000 214 -6.0130 2.00000 215 -6.0026 2.00000 216 -5.9903 2.00000 217 -5.9721 2.00000 218 -5.9704 2.00000 219 -5.9418 2.00000 220 -5.9228 2.00000 221 -5.8748 2.00000 222 -5.8590 2.00000 223 -5.8574 2.00000 224 -5.8223 2.00000 225 -5.7979 2.00000 226 -5.7771 2.00000 227 -5.7691 2.00000 228 -5.7636 2.00000 229 -5.7265 2.00000 230 -5.6915 2.00000 231 -5.6729 2.00000 232 -5.6520 2.00000 233 -5.6027 2.00000 234 -5.4890 2.00000 235 -5.4685 2.00000 236 -5.4674 2.00000 237 -5.3778 2.00000 238 -5.3329 2.00000 239 -5.2759 2.00000 240 -5.2683 2.00000 241 -5.1776 2.00000 242 -5.1674 2.00000 243 -5.1638 2.00000 244 -5.1503 2.00000 245 -5.1464 2.00000 246 -5.1147 2.00000 247 -5.1102 2.00000 248 -5.1011 2.00000 249 -5.0774 2.00000 250 -5.0478 2.00000 251 -5.0375 2.00000 252 -5.0089 2.00000 253 -5.0021 2.00000 254 -4.9603 2.00000 255 -4.9031 2.00000 256 -4.8991 2.00000 257 -4.8889 2.00000 258 -4.8734 2.00000 259 -4.8179 2.00000 260 -4.8132 2.00000 261 -4.7983 2.00000 262 -4.7466 2.00000 263 -4.7455 2.00000 264 -4.7129 2.00000 265 -4.6918 2.00000 266 -4.5795 2.00000 267 -4.4700 2.00000 268 -4.3727 2.00000 269 -3.8232 2.00000 270 -3.6617 2.00000 271 -3.6568 2.00000 272 -3.5201 2.00000 273 -3.1232 2.00000 274 -3.0784 2.00000 275 -3.0598 2.00000 276 -3.0463 2.00000 277 -3.0017 2.00000 278 -2.9408 2.00000 279 -2.9358 2.00000 280 -2.9192 2.00000 281 -0.0760 0.00000 282 -0.0431 0.00000 283 0.5441 0.00000 284 0.7108 0.00000 285 0.7420 0.00000 286 0.9014 0.00000 287 0.9384 0.00000 288 1.2225 0.00000 289 1.6049 0.00000 290 1.7058 0.00000 291 1.7201 0.00000 292 1.7738 0.00000 293 1.8620 0.00000 294 1.8806 0.00000 295 1.9673 0.00000 296 2.0710 0.00000 297 2.1092 0.00000 298 2.1395 0.00000 299 2.2195 0.00000 300 2.3453 0.00000 301 2.3751 0.00000 302 2.4243 0.00000 303 2.5131 0.00000 304 2.5363 0.00000 305 2.5903 0.00000 306 2.6378 0.00000 307 2.6796 0.00000 308 2.6822 0.00000 309 2.7636 0.00000 310 2.7910 0.00000 311 2.8289 0.00000 312 2.8921 0.00000 313 2.9091 0.00000 314 2.9951 0.00000 315 3.0251 0.00000 316 3.1053 0.00000 317 3.1623 0.00000 318 3.1693 0.00000 319 3.2160 0.00000 320 3.2240 0.00000 321 3.2407 0.00000 322 3.2674 0.00000 323 3.2730 0.00000 324 3.3566 0.00000 325 3.3817 0.00000 326 3.4133 0.00000 327 3.4474 0.00000 328 3.4678 0.00000 329 3.5393 0.00000 330 3.5738 0.00000 331 3.6067 0.00000 332 3.6499 0.00000 333 3.6747 0.00000 334 3.7266 0.00000 335 3.7490 0.00000 336 3.7521 0.00000 337 3.7689 0.00000 338 3.7979 0.00000 339 3.8032 0.00000 340 3.8136 0.00000 341 3.8684 0.00000 342 3.8939 0.00000 343 3.9105 0.00000 344 3.9177 0.00000 345 3.9611 0.00000 346 4.0435 0.00000 347 4.0479 0.00000 348 4.0867 0.00000 349 4.1030 0.00000 350 4.1198 0.00000 351 4.1561 0.00000 352 4.1685 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.095 -0.000 0.001 -0.001 -0.000 0.001 -0.001 -1.095 -1.336 -0.000 0.003 -0.002 -0.000 0.003 -0.002 -0.000 -0.000 -18.263 -0.000 0.000 -17.963 -0.000 0.000 0.001 0.003 -0.000 -18.267 0.007 -0.000 -17.968 0.007 -0.001 -0.002 0.000 0.007 -18.260 0.000 0.007 -17.960 -0.000 -0.000 -17.963 -0.000 0.000 -17.662 -0.000 0.000 0.001 0.003 -0.000 -17.968 0.007 -0.000 -17.666 0.006 -0.001 -0.002 0.000 0.007 -17.960 0.000 0.006 -17.659 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.000 -0.000 0.002 -0.000 0.000 0.002 -0.000 0.000 -0.003 -0.001 0.000 0.003 0.001 0.000 0.003 0.001 0.005 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.022 0.000 -0.048 0.023 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.197 0.000 -0.224 0.097 0.000 0.191 -0.082 0.000 0.000 -0.008 0.007 0.001 0.000 0.000 3.124 0.000 0.000 -1.115 0.000 0.000 0.058 -0.035 0.000 0.000 0.000 0.047 -0.224 0.000 2.641 0.359 0.000 -0.691 -0.288 0.000 0.000 -0.043 0.007 0.006 -0.022 0.097 0.000 0.359 3.162 0.000 -0.288 -1.131 0.000 0.000 -0.015 -0.025 -0.026 0.000 0.000 -1.115 0.000 0.000 1.117 0.000 0.000 -0.050 0.028 0.000 0.000 0.000 -0.048 0.191 0.000 -0.691 -0.288 0.000 0.748 0.220 0.000 0.000 0.034 -0.005 -0.005 0.023 -0.082 0.000 -0.288 -1.131 0.000 0.220 1.111 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.058 0.000 0.000 -0.050 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.035 0.000 0.000 0.028 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.043 -0.015 0.000 0.034 0.012 0.000 0.000 0.005 -0.001 -0.000 -0.004 0.007 0.000 0.007 -0.025 0.000 -0.005 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.006 -0.026 0.000 -0.005 0.025 0.000 0.000 -0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130414 Edisp (eV): -9.53625 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127588.10435126861.43259************ -0.00000 -0.00000 699.51392 Hartree136587.26860136552.70751************ 0.00000 -0.00000 438.18887 E(xc) -2505.55324 -2509.40179 -2506.61046 0.00000 -0.00000 2.11799 Local ************************255010.55879 0.00000 -0.00000 -1090.37582 n-local -683.14594 -691.72896 -680.68258 -0.00000 0.00000 -2.85727 augment 154.24271 169.94727 156.19318 0.00000 0.00000 -2.49538 Kinetic 10153.28124 10373.18198 10182.37765 0.00000 0.00000 -44.46735 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.70942 -11.24053 -8.36581 0.00000 -0.00000 0.42669 ------------------------------------------------------------------------------------- Total -5.32273 -5.72633 -3.57442 0.00000 0.00000 0.05166 in kB -2.21271 -2.38049 -1.48592 0.00000 0.00000 0.02148 external pressure = -2.03 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.612E+02 -.289E-11 0.133E+04 0.606E+02 0.239E-12 -.133E+04 0.630E+00 0.000E+00 -.135E+01 -.469E-03 0.410E-11 -.222E-02 -.479E+02 0.106E-11 0.869E+03 0.475E+02 -.465E-11 -.866E+03 0.423E+00 0.000E+00 -.317E+01 -.769E-03 0.112E-11 0.135E-02 0.887E+02 -.631E+02 0.676E+03 -.889E+02 0.627E+02 -.673E+03 0.113E+00 0.332E+00 -.247E+01 -.663E-03 0.208E-03 -.396E-04 0.887E+02 0.631E+02 0.676E+03 -.889E+02 -.627E+02 -.673E+03 0.113E+00 -.332E+00 -.247E+01 -.663E-03 -.208E-03 -.396E-04 -.870E+02 0.176E-11 0.775E+03 0.866E+02 -.105E-11 -.774E+03 0.378E+00 0.000E+00 -.628E+00 0.149E-03 -.173E-11 0.768E-03 -.597E+02 -.261E-11 0.135E+04 0.584E+02 -.643E-12 -.134E+04 0.128E+01 0.000E+00 -.251E+01 0.723E-03 -.202E-11 -.802E-03 -.592E+01 -.479E+02 0.135E+04 0.704E+01 0.483E+02 -.135E+04 -.102E+01 -.404E+00 -.304E+01 0.529E-03 -.423E-03 -.146E-02 -.592E+01 0.479E+02 0.135E+04 0.704E+01 -.483E+02 -.135E+04 -.102E+01 0.404E+00 -.304E+01 0.529E-03 0.423E-03 -.146E-02 -.577E+01 0.217E+02 0.231E+03 0.543E+01 -.210E+02 -.230E+03 0.352E+00 -.654E+00 -.110E+01 -.304E-04 0.768E-04 -.269E-03 -.577E+01 -.217E+02 0.231E+03 0.543E+01 0.210E+02 -.230E+03 0.352E+00 0.654E+00 -.110E+01 -.304E-04 -.768E-04 -.269E-03 -.133E+02 0.650E+01 -.129E+03 0.133E+02 -.592E+01 0.131E+03 0.658E-01 -.579E+00 -.195E+01 0.218E-03 0.692E-04 0.706E-03 -.133E+02 -.650E+01 -.129E+03 0.133E+02 0.592E+01 0.131E+03 0.658E-01 0.579E+00 -.195E+01 0.218E-03 -.692E-04 0.706E-03 0.105E+02 -.390E-12 -.153E+03 -.108E+02 -.194E-12 0.155E+03 0.340E+00 0.000E+00 -.148E+01 0.301E-03 -.563E-13 0.489E-03 0.467E+01 -.527E-13 -.138E+03 -.444E+01 -.929E-12 0.139E+03 -.231E+00 0.000E+00 -.133E+01 0.211E-03 0.540E-13 0.330E-03 -.891E+00 0.182E+02 -.152E+03 0.575E+00 -.181E+02 0.154E+03 0.325E+00 -.770E-01 -.188E+01 -.103E-03 -.677E-04 0.427E-03 -.891E+00 -.182E+02 -.152E+03 0.575E+00 0.181E+02 0.154E+03 0.325E+00 0.770E-01 -.188E+01 -.103E-03 0.677E-04 0.427E-03 0.582E+01 0.267E+02 0.803E+02 -.609E+01 -.288E+02 -.761E+02 0.317E+00 0.198E+01 -.420E+01 0.936E-03 0.382E-02 -.107E-02 0.582E+01 -.267E+02 0.803E+02 -.609E+01 0.288E+02 -.761E+02 0.317E+00 -.198E+01 -.420E+01 0.936E-03 -.382E-02 -.107E-02 -.243E+01 0.123E+02 0.104E+03 0.375E+01 -.129E+02 -.104E+03 -.133E+01 0.629E+00 -.511E+00 0.244E-02 -.302E-03 0.340E-02 -.243E+01 -.123E+02 0.104E+03 0.375E+01 0.129E+02 -.104E+03 -.133E+01 -.629E+00 -.511E+00 0.244E-02 0.302E-03 0.340E-02 0.216E+02 0.433E+02 -.860E+03 -.199E+02 -.438E+02 0.867E+03 -.178E+01 0.502E+00 -.684E+01 -.835E-03 0.671E-03 -.114E-02 0.216E+02 -.433E+02 -.860E+03 -.199E+02 0.438E+02 0.867E+03 -.178E+01 -.502E+00 -.684E+01 -.835E-03 -.671E-03 -.114E-02 -.683E+01 0.150E+02 -.848E+03 0.760E+01 -.138E+02 0.855E+03 -.814E+00 -.132E+01 -.765E+01 -.283E-02 -.940E-03 0.438E-02 -.683E+01 -.150E+02 -.848E+03 0.760E+01 0.138E+02 0.855E+03 -.814E+00 0.132E+01 -.765E+01 -.283E-02 0.940E-03 0.438E-02 0.127E+02 -.196E-11 0.864E+03 -.125E+02 -.279E-13 -.864E+03 -.159E+00 0.000E+00 0.129E+00 0.287E-03 0.153E-11 -.237E-03 -.673E+02 0.349E-11 0.290E+03 0.674E+02 -.682E-13 -.289E+03 -.197E+00 0.000E+00 -.764E+00 -.108E-02 0.196E-11 0.818E-03 -.488E+02 -.543E+02 0.622E+03 0.492E+02 0.546E+02 -.621E+03 -.336E+00 -.248E+00 -.697E+00 0.101E-02 0.309E-03 0.135E-03 -.488E+02 0.543E+02 0.622E+03 0.492E+02 -.546E+02 -.621E+03 -.336E+00 0.248E+00 -.697E+00 0.101E-02 -.309E-03 0.135E-03 0.144E+02 0.604E-12 0.100E+04 -.138E+02 -.500E-12 -.100E+04 -.596E+00 0.000E+00 0.568E+00 -.117E-02 -.240E-11 0.151E-02 0.270E+02 0.191E-12 0.110E+04 -.275E+02 -.308E-12 -.110E+04 0.562E+00 0.000E+00 0.629E+00 0.264E-03 -.246E-11 -.189E-02 0.480E+02 -.351E+02 0.110E+04 -.485E+02 0.355E+02 -.110E+04 0.523E+00 -.403E+00 0.103E+01 -.741E-03 0.708E-03 0.160E-02 0.480E+02 0.351E+02 0.110E+04 -.485E+02 -.355E+02 -.110E+04 0.523E+00 0.403E+00 0.103E+01 -.741E-03 -.708E-03 0.160E-02 -.137E+03 -.148E+03 -.145E+03 0.163E+03 0.178E+03 0.163E+03 -.251E+02 -.297E+02 -.179E+02 0.141E-02 0.198E-02 0.259E-02 -.137E+03 0.148E+03 -.145E+03 0.163E+03 -.178E+03 0.163E+03 -.251E+02 0.297E+02 -.179E+02 0.141E-02 -.198E-02 0.259E-02 -.128E+03 0.247E+03 -.257E+02 0.154E+03 -.283E+03 0.315E+02 -.268E+02 0.360E+02 -.577E+01 -.392E-03 0.157E-02 0.476E-04 -.128E+03 -.247E+03 -.257E+02 0.154E+03 0.283E+03 0.315E+02 -.268E+02 -.360E+02 -.577E+01 -.392E-03 -.157E-02 0.476E-04 0.237E+03 0.609E+02 -.131E+03 -.280E+03 -.674E+02 0.147E+03 0.426E+02 0.641E+01 -.163E+02 0.164E-03 0.317E-03 0.918E-03 0.237E+03 -.609E+02 -.131E+03 -.280E+03 0.674E+02 0.147E+03 0.426E+02 -.641E+01 -.163E+02 0.164E-03 -.317E-03 0.918E-03 -.927E+02 -.198E+03 -.859E+02 0.107E+03 0.236E+03 0.977E+02 -.145E+02 -.380E+02 -.119E+02 0.126E-02 0.815E-03 0.540E-03 -.927E+02 0.198E+03 -.859E+02 0.107E+03 -.236E+03 0.977E+02 -.145E+02 0.380E+02 -.119E+02 0.126E-02 -.815E-03 0.540E-03 -.667E+02 0.216E+03 -.702E+02 0.752E+02 -.256E+03 0.821E+02 -.851E+01 0.398E+02 -.120E+02 0.830E-03 -.403E-02 0.213E-02 -.667E+02 -.216E+03 -.702E+02 0.752E+02 0.256E+03 0.821E+02 -.851E+01 -.398E+02 -.120E+02 0.830E-03 0.403E-02 0.213E-02 0.205E+03 -.306E+02 0.863E+01 -.242E+03 0.416E+02 -.159E+01 0.377E+02 -.109E+02 -.707E+01 -.186E-02 0.112E-02 0.959E-03 0.205E+03 0.306E+02 0.863E+01 -.242E+03 -.416E+02 -.159E+01 0.377E+02 0.109E+02 -.707E+01 -.186E-02 -.112E-02 0.959E-03 0.156E+02 -.202E+02 0.612E+03 -.210E+02 0.307E+02 -.645E+03 0.531E+01 -.106E+02 0.328E+02 -.414E-03 0.179E-03 -.992E-03 0.156E+02 0.202E+02 0.612E+03 -.210E+02 -.307E+02 -.645E+03 0.531E+01 0.106E+02 0.328E+02 -.414E-03 -.179E-03 -.992E-03 -.666E+02 0.192E+02 0.651E+03 0.745E+02 -.184E+02 -.693E+03 -.783E+01 -.780E+00 0.413E+02 0.567E-03 -.106E-03 -.319E-02 -.666E+02 -.192E+02 0.651E+03 0.745E+02 0.184E+02 -.693E+03 -.783E+01 0.780E+00 0.413E+02 0.567E-03 0.106E-03 -.319E-02 0.130E+03 0.127E-12 -.163E+03 -.943E+02 -.147E-11 0.179E+03 -.362E+02 0.000E+00 -.164E+02 0.651E-03 0.155E-12 0.230E-03 -.371E+02 0.466E+02 0.626E+03 0.591E+02 -.289E+02 -.631E+03 -.220E+02 -.178E+02 0.542E+01 -.752E-03 -.489E-03 -.148E-02 -.371E+02 -.466E+02 0.626E+03 0.591E+02 0.289E+02 -.631E+03 -.220E+02 0.178E+02 0.542E+01 -.752E-03 0.489E-03 -.148E-02 -.186E+03 -.113E+03 -.220E+03 0.209E+03 0.111E+03 0.257E+03 -.222E+02 0.234E+01 -.368E+02 0.141E-02 0.908E-03 -.135E-03 -.186E+03 0.113E+03 -.220E+03 0.209E+03 -.111E+03 0.257E+03 -.222E+02 -.234E+01 -.368E+02 0.141E-02 -.908E-03 -.135E-03 -.228E+02 0.156E+03 -.299E+03 -.510E+01 -.148E+03 0.325E+03 0.279E+02 -.860E+01 -.259E+02 -.130E-02 -.210E-02 0.649E-03 -.228E+02 -.156E+03 -.299E+03 -.510E+01 0.148E+03 0.325E+03 0.279E+02 0.860E+01 -.259E+02 -.130E-02 0.210E-02 0.649E-03 0.473E+02 0.675E+02 0.542E+03 -.569E+02 -.426E+02 -.558E+03 0.962E+01 -.250E+02 0.162E+02 0.496E-03 -.144E-03 -.707E-03 0.473E+02 -.675E+02 0.542E+03 -.569E+02 0.426E+02 -.558E+03 0.962E+01 0.250E+02 0.162E+02 0.496E-03 0.144E-03 -.707E-03 0.739E+02 -.250E+03 -.654E+03 -.847E+02 0.285E+03 0.643E+03 0.108E+02 -.348E+02 0.112E+02 0.927E-03 -.505E-03 0.169E-02 0.739E+02 0.250E+03 -.654E+03 -.847E+02 -.285E+03 0.643E+03 0.108E+02 0.348E+02 0.112E+02 0.927E-03 0.505E-03 0.169E-02 0.133E+03 0.288E+03 -.746E+03 -.149E+03 -.321E+03 0.740E+03 0.161E+02 0.334E+02 0.641E+01 -.282E-03 0.250E-03 0.279E-02 0.133E+03 -.288E+03 -.746E+03 -.149E+03 0.321E+03 0.740E+03 0.161E+02 -.334E+02 0.641E+01 -.282E-03 -.250E-03 0.279E-02 -.260E+03 0.202E+02 -.650E+03 0.296E+03 -.149E+02 0.637E+03 -.361E+02 -.542E+01 0.138E+02 -.137E-02 0.317E-03 0.258E-02 -.260E+03 -.202E+02 -.650E+03 0.296E+03 0.149E+02 0.637E+03 -.361E+02 0.542E+01 0.138E+02 -.137E-02 -.317E-03 0.258E-02 0.183E+03 -.198E+03 -.726E+03 -.204E+03 0.226E+03 0.718E+03 0.208E+02 -.279E+02 0.812E+01 0.869E-03 -.640E-03 0.208E-02 0.183E+03 0.198E+03 -.726E+03 -.204E+03 -.226E+03 0.718E+03 0.208E+02 0.279E+02 0.812E+01 0.869E-03 0.640E-03 0.208E-02 0.135E+03 0.221E+03 -.660E+03 -.152E+03 -.247E+03 0.649E+03 0.171E+02 0.263E+02 0.112E+02 0.163E-02 0.660E-04 0.137E-02 0.135E+03 -.221E+03 -.660E+03 -.152E+03 0.247E+03 0.649E+03 0.171E+02 -.263E+02 0.112E+02 0.163E-02 -.660E-04 0.137E-02 -.280E+03 0.519E+02 -.747E+03 0.320E+03 -.591E+02 0.742E+03 -.399E+02 0.725E+01 0.522E+01 -.570E-03 -.431E-03 0.191E-02 -.280E+03 -.519E+02 -.747E+03 0.320E+03 0.591E+02 0.742E+03 -.399E+02 -.725E+01 0.522E+01 -.570E-03 0.431E-03 0.191E-02 -.138E+01 0.482E+02 -.125E+04 0.607E+01 -.473E+02 0.131E+04 -.470E+01 -.918E+00 -.531E+02 -.543E-03 -.535E-03 -.194E-02 -.138E+01 -.482E+02 -.125E+04 0.607E+01 0.473E+02 0.131E+04 -.470E+01 0.918E+00 -.531E+02 -.543E-03 0.535E-03 -.194E-02 0.317E+02 0.230E+02 -.125E+04 -.386E+02 -.244E+02 0.130E+04 0.689E+01 0.141E+01 -.536E+02 0.140E-02 0.400E-03 0.141E-04 0.317E+02 -.230E+02 -.125E+04 -.386E+02 0.244E+02 0.130E+04 0.689E+01 -.141E+01 -.536E+02 0.140E-02 -.400E-03 0.141E-04 -.131E+03 -.174E-12 -.605E+03 0.998E+02 -.551E-12 0.587E+03 0.313E+02 0.000E+00 0.185E+02 0.888E-03 0.278E-12 0.320E-02 0.140E+03 0.241E-11 -.260E+03 -.105E+03 -.916E-12 0.269E+03 -.355E+02 0.000E+00 -.856E+01 0.938E-04 -.102E-11 0.383E-03 -.143E+03 0.127E-11 -.571E+03 0.112E+03 -.607E-12 0.561E+03 0.310E+02 0.000E+00 0.102E+02 0.101E-02 0.320E-12 -.192E-02 -.287E+01 -.670E+02 0.902E+03 -.524E+01 0.994E+02 -.907E+03 0.814E+01 -.325E+02 0.557E+01 0.192E-03 0.127E-03 -.906E-03 -.287E+01 0.670E+02 0.902E+03 -.524E+01 -.994E+02 -.907E+03 0.814E+01 0.325E+02 0.557E+01 0.192E-03 -.127E-03 -.906E-03 0.125E+03 -.127E+03 -.576E+03 -.124E+03 0.126E+03 0.538E+03 -.300E+00 0.105E+01 0.383E+02 -.519E-03 -.126E-02 0.139E-02 0.125E+03 0.127E+03 -.576E+03 -.124E+03 -.126E+03 0.538E+03 -.300E+00 -.105E+01 0.383E+02 -.519E-03 0.126E-02 0.139E-02 0.102E+03 0.169E+03 -.537E+03 -.109E+03 -.170E+03 0.502E+03 0.694E+01 0.108E+01 0.357E+02 -.201E-03 -.482E-03 0.980E-03 0.102E+03 -.169E+03 -.537E+03 -.109E+03 0.170E+03 0.502E+03 0.694E+01 -.108E+01 0.357E+02 -.201E-03 0.482E-03 0.980E-03 0.140E+02 0.345E+01 0.867E+03 0.729E+01 0.617E+01 -.844E+03 -.213E+02 -.961E+01 -.236E+02 0.898E-04 -.621E-03 -.664E-03 0.140E+02 -.345E+01 0.867E+03 0.729E+01 -.617E+01 -.844E+03 -.213E+02 0.961E+01 -.236E+02 0.898E-04 0.621E-03 -.664E-03 0.635E+02 0.255E-12 0.278E+03 -.405E+02 -.135E-11 -.246E+03 -.230E+02 0.000E+00 -.322E+02 0.118E-02 -.162E-11 -.153E-02 -.132E+03 0.374E-11 -.942E+03 0.135E+03 -.222E-12 0.901E+03 -.292E+01 0.000E+00 0.401E+02 0.301E-02 -.335E-13 0.204E-02 0.405E+02 -.921E-13 0.892E+02 -.422E+02 -.263E-12 -.975E+02 0.168E+01 0.000E+00 0.833E+01 0.778E-05 0.740E-13 -.109E-03 0.912E+02 -.669E-12 -.883E+02 -.984E+02 -.349E-13 0.927E+02 0.720E+01 0.000E+00 -.447E+01 -.268E-03 0.497E-13 0.291E-03 0.533E+02 0.104E+02 0.150E+03 -.590E+02 -.106E+02 -.153E+03 0.575E+01 0.189E+00 0.377E+01 -.996E-04 -.231E-03 -.420E-03 0.533E+02 -.104E+02 0.150E+03 -.590E+02 0.106E+02 -.153E+03 0.575E+01 -.189E+00 0.377E+01 -.996E-04 0.231E-03 -.420E-03 -.151E+01 0.537E+02 0.308E+02 0.134E+01 -.590E+02 -.256E+02 0.157E+00 0.528E+01 -.516E+01 0.484E-04 -.394E-03 -.192E-03 -.151E+01 -.537E+02 0.308E+02 0.134E+01 0.590E+02 -.256E+02 0.157E+00 -.528E+01 -.516E+01 0.484E-04 0.394E-03 -.192E-03 -.422E+02 -.671E+01 0.733E+02 0.450E+02 0.506E+01 -.808E+02 -.281E+01 0.170E+01 0.754E+01 0.126E-03 0.316E-03 0.149E-03 -.422E+02 0.671E+01 0.733E+02 0.450E+02 -.506E+01 -.808E+02 -.281E+01 -.170E+01 0.754E+01 0.126E-03 -.316E-03 0.149E-03 0.199E+02 -.444E+02 -.174E+02 -.269E+02 0.478E+02 0.169E+02 0.704E+01 -.338E+01 0.557E+00 0.672E-04 0.410E-03 0.432E-04 0.199E+02 0.444E+02 -.174E+02 -.269E+02 -.478E+02 0.169E+02 0.704E+01 0.338E+01 0.557E+00 0.672E-04 -.410E-03 0.432E-04 -.654E+02 0.265E+02 -.609E+02 0.734E+02 -.254E+02 0.625E+02 -.792E+01 -.112E+01 -.155E+01 0.298E-03 -.409E-03 0.505E-03 -.654E+02 -.265E+02 -.609E+02 0.734E+02 0.254E+02 0.625E+02 -.792E+01 0.112E+01 -.155E+01 0.298E-03 0.409E-03 0.505E-03 -.309E+01 0.538E+02 0.514E+02 0.212E+01 -.579E+02 -.586E+02 0.100E+01 0.409E+01 0.715E+01 -.350E-04 -.663E-03 0.114E-03 -.309E+01 -.538E+02 0.514E+02 0.212E+01 0.579E+02 -.586E+02 0.100E+01 -.409E+01 0.715E+01 -.350E-04 0.663E-03 0.114E-03 0.932E+01 0.886E+02 0.979E+02 -.945E+01 -.965E+02 -.993E+02 0.149E+00 0.786E+01 0.131E+01 0.284E-04 -.191E-03 -.199E-03 0.932E+01 -.886E+02 0.979E+02 -.945E+01 0.965E+02 -.993E+02 0.149E+00 -.786E+01 0.131E+01 0.284E-04 0.191E-03 -.199E-03 -.150E+02 0.313E+01 0.134E+02 0.185E+02 -.200E+01 -.732E+01 -.344E+01 -.115E+01 -.603E+01 -.103E-04 -.334E-05 -.157E-03 -.150E+02 -.313E+01 0.134E+02 0.185E+02 0.200E+01 -.732E+01 -.344E+01 0.115E+01 -.603E+01 -.103E-04 0.334E-05 -.157E-03 -.347E+02 0.719E-12 -.220E+03 0.354E+02 -.155E-14 0.229E+03 -.704E+00 0.000E+00 -.850E+01 0.104E-03 0.456E-13 0.427E-03 -.955E+02 -.127E-12 -.589E+02 0.103E+03 -.533E-13 0.554E+02 -.783E+01 0.000E+00 0.352E+01 0.679E-03 0.743E-13 -.884E-04 0.442E+02 -.207E-12 0.529E+02 -.470E+02 -.200E-12 -.605E+02 0.272E+01 0.000E+00 0.763E+01 -.980E-04 -.183E-12 0.973E-04 -.398E+02 0.307E-12 -.180E+03 0.409E+02 -.677E-13 0.187E+03 -.109E+01 0.000E+00 -.699E+01 -.114E-03 0.497E-13 -.470E-03 0.936E+02 0.209E-12 -.115E+03 -.100E+03 -.170E-12 0.120E+03 0.667E+01 0.000E+00 -.521E+01 -.462E-04 -.115E-12 -.870E-05 -.105E+03 0.127E-12 -.516E+02 0.112E+03 -.141E-12 0.479E+02 -.761E+01 0.000E+00 0.376E+01 -.437E-03 -.481E-14 0.148E-03 -.507E+02 0.220E+02 0.971E+02 0.557E+02 -.243E+02 -.933E+02 -.507E+01 0.236E+01 -.377E+01 0.979E-04 0.252E-04 -.111E-03 -.507E+02 -.220E+02 0.971E+02 0.557E+02 0.243E+02 -.933E+02 -.507E+01 -.236E+01 -.377E+01 0.979E-04 -.252E-04 -.111E-03 0.198E+02 0.487E+02 0.193E+03 -.219E+02 -.548E+02 -.197E+03 0.211E+01 0.609E+01 0.401E+01 0.277E-04 0.549E-05 -.141E-03 0.198E+02 -.487E+02 0.193E+03 -.219E+02 0.548E+02 -.197E+03 0.211E+01 -.609E+01 0.401E+01 0.277E-04 -.549E-05 -.141E-03 0.628E+02 -.186E+02 -.168E+03 -.694E+02 0.168E+02 0.173E+03 0.663E+01 0.182E+01 -.454E+01 -.206E-03 -.264E-03 0.265E-03 0.628E+02 0.186E+02 -.168E+03 -.694E+02 -.168E+02 0.173E+03 0.663E+01 -.182E+01 -.454E+01 -.206E-03 0.264E-03 0.265E-03 -.978E+01 -.461E+02 -.162E+03 0.156E+02 0.495E+02 0.166E+03 -.579E+01 -.338E+01 -.376E+01 0.446E-03 -.665E-04 0.434E-03 -.978E+01 0.461E+02 -.162E+03 0.156E+02 -.495E+02 0.166E+03 -.579E+01 0.338E+01 -.376E+01 0.446E-03 0.665E-04 0.434E-03 0.458E+02 0.166E+02 -.187E+03 -.505E+02 -.140E+02 0.193E+03 0.471E+01 -.263E+01 -.614E+01 0.717E-04 -.728E-04 0.159E-03 0.458E+02 -.166E+02 -.187E+03 -.505E+02 0.140E+02 0.193E+03 0.471E+01 0.263E+01 -.614E+01 0.717E-04 0.728E-04 0.159E-03 -.114E+02 0.506E+02 -.135E+03 0.171E+02 -.538E+02 0.137E+03 -.562E+01 0.320E+01 -.232E+01 -.175E-04 0.133E-03 0.124E-03 -.114E+02 -.506E+02 -.135E+03 0.171E+02 0.538E+02 0.137E+03 -.562E+01 -.320E+01 -.232E+01 -.175E-04 -.133E-03 0.124E-03 0.179E+02 0.690E+02 0.167E+03 -.192E+02 -.766E+02 -.169E+03 0.130E+01 0.754E+01 0.164E+01 -.815E-04 0.657E-04 -.139E-04 0.179E+02 -.690E+02 0.167E+03 -.192E+02 0.766E+02 -.169E+03 0.130E+01 -.754E+01 0.164E+01 -.815E-04 -.657E-04 -.139E-04 0.460E+02 -.376E+02 0.198E+03 -.504E+02 0.425E+02 -.203E+03 0.444E+01 -.489E+01 0.435E+01 -.882E-04 0.106E-04 -.812E-04 0.460E+02 0.376E+02 0.198E+03 -.504E+02 -.425E+02 -.203E+03 0.444E+01 0.489E+01 0.435E+01 -.882E-04 -.106E-04 -.812E-04 -.169E+02 -.885E-13 0.147E+03 0.196E+02 -.169E-12 -.153E+03 -.279E+01 0.000E+00 0.679E+01 -.566E-04 -.302E-12 0.823E-05 0.625E+02 -.113E-12 -.208E+03 -.700E+02 -.308E-13 0.212E+03 0.743E+01 0.000E+00 -.420E+01 -.687E-03 0.425E-13 0.395E-03 0.852E+02 -.248E-12 0.525E+02 -.934E+02 -.266E-12 -.531E+02 0.822E+01 0.000E+00 0.558E+00 -.779E-04 -.197E-12 0.401E-04 -.826E+02 -.119E-12 -.207E+03 0.892E+02 -.329E-13 0.212E+03 -.658E+01 0.000E+00 -.544E+01 0.436E-04 -.137E-13 0.348E-03 ----------------------------------------------------------------------------------------------- 0.659E+02 0.378E-10 0.132E+03 0.881E-12 -.470E-12 -.512E-11 -.660E+02 0.000E+00 -.132E+03 0.116E-01 0.618E-12 0.432E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.92991 8.02780 1.58082 0.003313 0.000000 0.000486 4.45088 8.02780 4.10690 0.002342 0.000000 -0.010520 5.59528 13.18719 4.54880 -0.002605 0.000702 0.002063 5.59528 2.86841 4.54880 -0.002605 -0.000702 0.002063 0.03873 0.00000 4.19935 -0.001443 0.000000 0.004145 3.42109 0.00000 1.33933 0.000924 0.000000 -0.001411 2.87631 4.95303 2.19567 0.003465 0.003051 -0.003814 2.87631 11.10257 2.19567 0.003465 -0.003051 -0.003814 8.88259 12.19121 3.26446 -0.000758 -0.001360 -0.004347 8.88259 3.86439 3.26446 -0.000758 0.001360 -0.004347 1.39187 12.18185 7.97357 0.000203 0.002792 0.008007 1.39187 3.87375 7.97357 0.000203 -0.002792 0.008007 8.39805 0.00000 8.23228 0.019818 0.000000 0.003286 3.47004 8.02780 8.00038 0.005616 0.000000 -0.014966 6.14192 11.81131 8.21441 0.019958 -0.009139 0.001914 6.14192 4.24429 8.21441 0.019958 0.009139 0.001914 8.52674 13.36635 6.15275 0.040051 -0.034942 0.010022 8.52674 2.68925 6.15275 0.040051 0.034942 0.010022 3.78903 10.75390 5.96319 -0.017177 0.011964 0.000540 3.78903 5.30170 5.96319 -0.017177 -0.011964 0.000540 8.52312 13.27923 9.89024 -0.000662 0.032947 -0.009829 8.52312 2.77637 9.89024 -0.000662 -0.032947 -0.009829 3.55070 10.75895 9.82736 -0.012061 -0.048384 0.022866 3.55070 5.29665 9.82736 -0.012061 0.048384 0.022866 1.37033 8.02780 2.80111 0.003089 0.000000 0.000051 7.54346 8.02780 4.89070 -0.001252 0.000000 0.007471 2.77711 14.11786 3.69023 -0.001769 0.000732 0.001164 2.77711 1.93774 3.69023 -0.001769 -0.000732 0.001164 6.45786 0.00000 1.98298 -0.002632 0.000000 0.006545 0.41902 0.00000 1.01708 -0.001185 0.000000 0.004370 5.69150 5.70524 1.18960 0.001445 -0.003798 -0.000959 5.69150 10.35036 1.18960 0.001445 0.003798 -0.000959 4.73263 11.69240 6.60916 0.025228 -0.008433 0.008344 4.73263 4.36320 6.60916 0.025228 0.008433 0.008344 9.48276 12.28355 6.43388 0.005836 0.003109 -0.002915 9.48276 3.77205 6.43388 0.005836 -0.003109 -0.002915 7.18533 13.07659 6.65978 -0.030717 -0.004396 -0.010158 7.18533 2.97901 6.65978 -0.030717 0.004396 -0.010158 9.04250 14.68611 6.61139 -0.004677 0.013085 -0.014831 9.04250 1.36949 6.61139 -0.004677 -0.013085 -0.014831 3.99771 9.36802 6.43435 0.017347 -0.058798 0.038358 3.99771 6.68758 6.43435 0.017347 0.058798 0.038358 2.37299 11.19714 6.21381 -0.044543 0.031587 -0.012354 2.37299 4.85846 6.21381 -0.044543 -0.031587 -0.012354 8.41729 13.49899 4.62400 -0.011734 0.004389 0.021571 8.41729 2.55661 4.62400 -0.011734 -0.004389 0.021571 4.03422 10.77217 4.48425 0.009401 0.028845 -0.064505 4.03422 5.28343 4.48425 0.009401 -0.028845 -0.064505 1.51394 8.02780 7.09685 -0.026382 0.000000 0.017577 7.78967 10.51950 3.22458 -0.028536 -0.026816 -0.002100 7.78967 5.53610 3.22458 -0.028536 0.026816 -0.002100 2.09834 14.01318 7.09859 -0.014107 -0.009342 0.006793 2.09834 2.04242 7.09859 -0.014107 0.009342 0.006793 7.27826 10.15297 7.46923 -0.031265 0.007706 0.033266 7.27826 5.90263 7.46923 -0.031265 -0.007706 0.033266 0.80703 11.00109 4.01165 0.015092 -0.016478 0.022599 0.80703 5.05451 4.01165 0.015092 0.016478 0.022599 2.94439 11.99104 9.19112 0.022872 0.025452 -0.013093 2.94439 4.06456 9.19112 0.022872 -0.025452 -0.013093 7.74539 12.06763 9.41572 0.017960 0.001212 0.016450 7.74539 3.98797 9.41572 0.017960 -0.001212 0.016450 0.23930 13.25036 9.18728 -0.011809 -0.030144 0.025446 0.23930 2.80524 9.18728 -0.011809 0.030144 0.025446 7.77129 14.50751 9.37719 -0.013275 -0.009079 0.016435 7.77129 1.54809 9.37719 -0.013275 0.009079 0.016435 2.83696 9.56758 9.15548 0.006326 0.007934 0.016571 2.83696 6.48802 9.15548 0.006326 -0.007934 0.016571 4.98467 10.71603 9.42197 0.009360 0.018817 -0.020983 4.98467 5.33957 9.42197 0.009360 -0.018817 -0.020983 8.64927 13.31388 11.32440 0.003878 -0.007952 -0.026103 8.64927 2.74172 11.32440 0.003878 0.007952 -0.026103 3.36561 10.72140 11.25203 -0.004318 0.009387 -0.025714 3.36561 5.33420 11.25203 -0.004318 -0.009387 -0.025714 5.35820 8.02780 8.75220 -0.067005 0.000000 -0.001155 6.51952 0.00000 7.33253 -0.017452 0.000000 -0.016410 0.75324 0.00000 8.81076 0.026387 0.000000 0.020398 0.59897 2.95715 2.00334 0.013870 -0.015568 0.016476 0.59897 13.09845 2.00334 0.013870 0.015568 0.016476 5.28020 13.63889 8.75135 0.002311 0.009943 -0.011051 5.28020 2.41671 8.75135 0.002311 -0.009943 -0.011051 0.40712 10.38500 8.60241 0.002983 -0.001205 -0.004959 0.40712 5.67060 8.60241 0.002983 0.001205 -0.004959 7.30749 3.10293 2.05153 -0.009010 0.002327 0.001480 7.30749 12.95267 2.05153 -0.009010 -0.002327 0.001480 5.36218 0.00000 4.81153 -0.016623 0.000000 0.005703 1.03220 0.00000 11.39291 0.014579 0.000000 -0.065713 1.29957 8.02780 6.15220 0.004233 0.000000 -0.016608 0.67391 8.02780 7.58612 0.012310 0.000000 0.019269 6.94302 10.47455 2.67414 0.028494 -0.004364 0.005443 6.94302 5.58105 2.67414 0.028494 0.004364 0.005443 7.75290 9.79692 3.91277 0.009014 0.010292 -0.019086 7.75290 6.25868 3.91277 0.009014 -0.010292 -0.019086 2.40749 13.81994 6.19156 -0.002640 0.011509 0.000618 2.40749 2.23566 6.19156 -0.002640 -0.011509 0.000618 1.20919 14.43534 6.99194 0.003263 0.008079 -0.001014 1.20919 1.62026 6.99194 0.003263 -0.008079 -0.001014 8.24044 10.27548 7.62945 0.041066 0.003176 0.031718 8.24044 5.78012 7.62945 0.041066 -0.003176 0.031718 7.18344 9.67790 6.62375 -0.000727 -0.016598 -0.030568 7.18344 6.37770 6.62375 -0.000727 0.016598 -0.030568 0.79410 10.02762 3.85878 -0.001732 0.004475 -0.005733 0.79410 6.02798 3.85878 -0.001732 -0.004475 -0.005733 1.31131 11.14510 4.87903 -0.007311 0.004067 -0.016921 1.31131 4.91050 4.87903 -0.007311 -0.004067 -0.016921 5.45993 8.02780 9.71810 0.005521 0.000000 -0.009412 6.24687 8.02780 8.36987 0.054442 0.000000 -0.029799 6.17428 0.00000 6.41461 0.009925 0.000000 0.010565 0.92492 0.00000 9.80396 -0.032824 0.000000 -0.004634 5.74237 0.00000 7.91556 0.000976 0.000000 0.004802 1.62340 0.00000 8.38548 -0.010187 0.000000 -0.006323 1.35868 2.59477 2.57002 -0.017465 0.012869 -0.011458 1.35868 13.46083 2.57002 -0.017465 -0.012869 -0.011458 0.32534 2.14821 1.48808 -0.000314 0.003250 0.000448 0.32534 13.90739 1.48808 -0.000314 -0.003250 0.000448 4.50943 13.43250 9.32021 -0.020007 -0.007446 -0.004773 4.50943 2.62310 9.32021 -0.020007 0.007446 -0.004773 6.01253 14.07206 9.26609 0.017163 -0.000522 -0.005229 6.01253 1.98354 9.26609 0.017163 0.000522 -0.005229 9.46066 10.69296 9.35694 -0.001322 0.005807 0.012995 9.46066 5.36264 9.35694 -0.001322 -0.005807 0.012995 1.23489 9.92231 8.96560 0.015566 0.000076 0.001235 1.23489 6.13329 8.96560 0.015566 -0.000076 0.001235 7.12782 2.15473 1.82863 -0.003163 0.013683 0.002442 7.12782 13.90087 1.82863 -0.003163 -0.013683 0.002442 6.74403 3.69643 1.49909 0.000165 -0.005374 0.003677 6.74403 12.35917 1.49909 0.000165 0.005374 0.003677 5.71635 0.00000 3.87744 -0.006679 0.000000 -0.006662 0.20195 0.00000 11.89511 -0.075731 0.000000 0.029830 4.38841 0.00000 4.72327 0.006270 0.000000 -0.002339 1.76277 0.00000 12.02712 0.012425 0.000000 0.038571 ----------------------------------------------------------------------------------- total drift: -0.056559 0.000000 -0.014933 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4523984201 eV energy without entropy= -680.4523984201 energy(sigma->0) = -680.45239842 d Force = 0.3229199E-03[-0.353E-04, 0.681E-03] d Energy = 0.2777054E-03 0.452E-04 d Force =-0.4395760E+01[-0.439E+01,-0.440E+01] d Ewald =-0.4395759E+01-0.438E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.5234360E-03 (-0.1700198E-01) number of electron 559.9999983 magnetization augmentation part 34.9572724 magnetization free energy = -0.670916679070E+03 energy without entropy= -0.670916679070E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3237193E-03 (-0.4056785E-03) number of electron 559.9999983 magnetization augmentation part 34.9577147 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9154 0.9154 free energy = -0.670917002790E+03 energy without entropy= -0.670917002790E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3488456E-04 (-0.1180947E-04) number of electron 559.9999983 magnetization augmentation part 34.9574855 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3474 1.0287 1.6662 free energy = -0.670916967905E+03 energy without entropy= -0.670916967905E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.8045252E-05 (-0.8678923E-05) number of electron 559.9999983 magnetization augmentation part 34.9574855 magnetization free energy = -0.670916959860E+03 energy without entropy= -0.670916959860E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0991 2 -39.8228 3 -39.5986 4 -39.5986 5 -39.9209 6 -40.5900 7 -40.5014 8 -40.5014 9 -44.2169 10 -44.2169 11 -42.3879 12 -42.3879 13 -42.3302 14 -42.3756 15 -42.3201 16 -42.3201 17 -99.0700 18 -99.0700 19 -98.7507 20 -98.7507 21 -97.1110 22 -97.1110 23 -97.1892 24 -97.1892 25 -98.1859 26 -98.3775 27 -98.2076 28 -98.2076 29 -98.1063 30 -97.5116 31 -98.1394 32 -98.1394 33 -78.2949 34 -78.2949 35 -78.5226 36 -78.5226 37 -78.5085 38 -78.5085 39 -78.6862 40 -78.6862 41 -78.2939 42 -78.2939 43 -78.4351 44 -78.4351 45 -78.9728 46 -78.9728 47 -78.2764 48 -78.2764 49 -79.3740 50 -80.3053 51 -80.3053 52 -78.9135 53 -78.9135 54 -79.0336 55 -79.0336 56 -80.0080 57 -80.0080 58 -76.9929 59 -76.9929 60 -76.8962 61 -76.8962 62 -76.8358 63 -76.8358 64 -76.9968 65 -76.9968 66 -77.1708 67 -77.1708 68 -76.9053 69 -76.9053 70 -76.1938 71 -76.1938 72 -76.2608 73 -76.2608 74 -78.5466 75 -78.6254 76 -77.9770 77 -80.2204 78 -80.2204 79 -78.1594 80 -78.1594 81 -78.5202 82 -78.5202 83 -80.3644 84 -80.3644 85 -79.5725 86 -77.9608 87 -43.4403 88 -43.2020 89 -43.3116 90 -43.3116 91 -43.5504 92 -43.5504 93 -42.7807 94 -42.7807 95 -42.4174 96 -42.4174 97 -42.4685 98 -42.4685 99 -42.9138 100 -42.9138 101 -43.6517 102 -43.6517 103 -42.6758 104 -42.6758 105 -42.3625 106 -42.5202 107 -42.3360 108 -40.8701 109 -42.5675 110 -42.2701 111 -43.2304 112 -43.2304 113 -43.4103 114 -43.4103 115 -41.7741 116 -41.7741 117 -41.4299 118 -41.4299 119 -42.1300 120 -42.1300 121 -41.3698 122 -41.3698 123 -43.6699 124 -43.6699 125 -43.8048 126 -43.8048 127 -42.9107 128 -41.7618 129 -43.4532 130 -42.0417 E-fermi : -2.6585 XC(G=0): -3.8731 alpha+bet : -3.0568 Fermi energy: -2.6585177733 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7996 2.00000 2 -33.3050 2.00000 3 -33.2240 2.00000 4 -33.2240 2.00000 5 -32.6372 2.00000 6 -32.5509 2.00000 7 -32.3410 2.00000 8 -32.3406 2.00000 9 -27.4984 2.00000 10 -27.4910 2.00000 11 -27.1241 2.00000 12 -27.1167 2.00000 13 -25.5456 2.00000 14 -25.5392 2.00000 15 -25.4560 2.00000 16 -25.4505 2.00000 17 -25.0001 2.00000 18 -24.9982 2.00000 19 -24.7953 2.00000 20 -24.7924 2.00000 21 -24.7616 2.00000 22 -24.7597 2.00000 23 -24.5269 2.00000 24 -24.5252 2.00000 25 -24.2453 2.00000 26 -24.0940 2.00000 27 -23.7372 2.00000 28 -23.7098 2.00000 29 -23.7076 2.00000 30 -23.6918 2.00000 31 -23.3903 2.00000 32 -23.3441 2.00000 33 -23.3288 2.00000 34 -23.2981 2.00000 35 -23.2905 2.00000 36 -23.2700 2.00000 37 -23.1912 2.00000 38 -23.1774 2.00000 39 -23.0832 2.00000 40 -23.0769 2.00000 41 -23.0391 2.00000 42 -22.9835 2.00000 43 -22.9228 2.00000 44 -22.9103 2.00000 45 -22.8543 2.00000 46 -22.7883 2.00000 47 -22.7821 2.00000 48 -22.7669 2.00000 49 -22.7605 2.00000 50 -22.4190 2.00000 51 -21.4678 2.00000 52 -21.4578 2.00000 53 -21.3992 2.00000 54 -21.3922 2.00000 55 -21.3468 2.00000 56 -21.3380 2.00000 57 -21.3175 2.00000 58 -21.2946 2.00000 59 -21.2760 2.00000 60 -21.2607 2.00000 61 -21.2435 2.00000 62 -21.2300 2.00000 63 -18.0128 2.00000 64 -17.9095 2.00000 65 -17.8414 2.00000 66 -17.7925 2.00000 67 -17.7776 2.00000 68 -17.6840 2.00000 69 -17.6700 2.00000 70 -17.3105 2.00000 71 -17.2410 2.00000 72 -17.1806 2.00000 73 -17.1500 2.00000 74 -16.8339 2.00000 75 -16.7887 2.00000 76 -16.7672 2.00000 77 -16.7417 2.00000 78 -16.7269 2.00000 79 -16.7184 2.00000 80 -16.6523 2.00000 81 -16.6507 2.00000 82 -16.5426 2.00000 83 -16.1638 2.00000 84 -16.1546 2.00000 85 -16.0880 2.00000 86 -16.0658 2.00000 87 -16.0514 2.00000 88 -16.0320 2.00000 89 -15.9028 2.00000 90 -15.8856 2.00000 91 -15.8636 2.00000 92 -15.8570 2.00000 93 -15.8435 2.00000 94 -15.8382 2.00000 95 -13.4656 2.00000 96 -13.3099 2.00000 97 -13.2000 2.00000 98 -13.1171 2.00000 99 -12.9992 2.00000 100 -12.8310 2.00000 101 -12.6555 2.00000 102 -12.5559 2.00000 103 -12.4150 2.00000 104 -12.3651 2.00000 105 -12.2428 2.00000 106 -12.2342 2.00000 107 -12.1601 2.00000 108 -12.0386 2.00000 109 -11.8479 2.00000 110 -11.8349 2.00000 111 -11.7246 2.00000 112 -11.6523 2.00000 113 -11.6511 2.00000 114 -11.5970 2.00000 115 -11.5378 2.00000 116 -11.3544 2.00000 117 -11.3152 2.00000 118 -11.1834 2.00000 119 -11.0880 2.00000 120 -11.0208 2.00000 121 -10.9577 2.00000 122 -10.9484 2.00000 123 -10.8828 2.00000 124 -10.8357 2.00000 125 -10.7489 2.00000 126 -10.7461 2.00000 127 -10.7023 2.00000 128 -10.6572 2.00000 129 -10.5985 2.00000 130 -10.5932 2.00000 131 -10.4961 2.00000 132 -10.4189 2.00000 133 -10.3961 2.00000 134 -10.2214 2.00000 135 -10.1867 2.00000 136 -10.1061 2.00000 137 -10.0910 2.00000 138 -10.0605 2.00000 139 -9.9686 2.00000 140 -9.9559 2.00000 141 -9.7006 2.00000 142 -9.6607 2.00000 143 -9.5210 2.00000 144 -9.4321 2.00000 145 -9.3673 2.00000 146 -9.3667 2.00000 147 -9.3594 2.00000 148 -9.2690 2.00000 149 -9.2253 2.00000 150 -8.9724 2.00000 151 -8.9585 2.00000 152 -8.8976 2.00000 153 -8.8841 2.00000 154 -8.6910 2.00000 155 -8.4065 2.00000 156 -8.3697 2.00000 157 -8.3603 2.00000 158 -8.3131 2.00000 159 -8.2130 2.00000 160 -8.1518 2.00000 161 -8.0405 2.00000 162 -8.0033 2.00000 163 -7.9576 2.00000 164 -7.8912 2.00000 165 -7.8870 2.00000 166 -7.8336 2.00000 167 -7.8082 2.00000 168 -7.7725 2.00000 169 -7.7334 2.00000 170 -7.6555 2.00000 171 -7.6484 2.00000 172 -7.5804 2.00000 173 -7.5031 2.00000 174 -7.4578 2.00000 175 -7.4506 2.00000 176 -7.3400 2.00000 177 -7.3286 2.00000 178 -7.2904 2.00000 179 -7.2883 2.00000 180 -7.2501 2.00000 181 -7.2197 2.00000 182 -7.2105 2.00000 183 -7.1772 2.00000 184 -7.1091 2.00000 185 -7.0861 2.00000 186 -7.0723 2.00000 187 -6.9979 2.00000 188 -6.9780 2.00000 189 -6.9339 2.00000 190 -6.9162 2.00000 191 -6.9090 2.00000 192 -6.8446 2.00000 193 -6.7698 2.00000 194 -6.7248 2.00000 195 -6.7009 2.00000 196 -6.6647 2.00000 197 -6.6293 2.00000 198 -6.5576 2.00000 199 -6.4427 2.00000 200 -6.4245 2.00000 201 -6.4155 2.00000 202 -6.3508 2.00000 203 -6.2347 2.00000 204 -6.2345 2.00000 205 -6.2149 2.00000 206 -6.1333 2.00000 207 -6.1316 2.00000 208 -6.0975 2.00000 209 -6.0853 2.00000 210 -6.0736 2.00000 211 -6.0504 2.00000 212 -6.0339 2.00000 213 -6.0257 2.00000 214 -6.0104 2.00000 215 -6.0064 2.00000 216 -5.9858 2.00000 217 -5.9600 2.00000 218 -5.9441 2.00000 219 -5.9287 2.00000 220 -5.8953 2.00000 221 -5.8912 2.00000 222 -5.8792 2.00000 223 -5.8273 2.00000 224 -5.8224 2.00000 225 -5.7940 2.00000 226 -5.7815 2.00000 227 -5.7737 2.00000 228 -5.7285 2.00000 229 -5.7098 2.00000 230 -5.6839 2.00000 231 -5.6578 2.00000 232 -5.6452 2.00000 233 -5.6272 2.00000 234 -5.5301 2.00000 235 -5.5028 2.00000 236 -5.4718 2.00000 237 -5.3898 2.00000 238 -5.3116 2.00000 239 -5.2848 2.00000 240 -5.2561 2.00000 241 -5.2010 2.00000 242 -5.1704 2.00000 243 -5.1436 2.00000 244 -5.1432 2.00000 245 -5.1254 2.00000 246 -5.0938 2.00000 247 -5.0877 2.00000 248 -5.0778 2.00000 249 -5.0544 2.00000 250 -5.0366 2.00000 251 -5.0202 2.00000 252 -5.0104 2.00000 253 -4.9872 2.00000 254 -4.9825 2.00000 255 -4.9584 2.00000 256 -4.9096 2.00000 257 -4.8828 2.00000 258 -4.8332 2.00000 259 -4.8092 2.00000 260 -4.8048 2.00000 261 -4.7862 2.00000 262 -4.7456 2.00000 263 -4.7312 2.00000 264 -4.7113 2.00000 265 -4.6872 2.00000 266 -4.5796 2.00000 267 -4.4697 2.00000 268 -4.3686 2.00000 269 -3.8790 2.00000 270 -3.7062 2.00000 271 -3.6113 2.00000 272 -3.4698 2.00000 273 -3.1212 2.00000 274 -3.0693 2.00000 275 -3.0656 2.00000 276 -3.0390 2.00000 277 -3.0298 2.00000 278 -2.9500 2.00000 279 -2.9197 2.00000 280 -2.9038 2.00000 281 -0.5686 0.00000 282 0.2167 0.00000 283 0.2528 0.00000 284 0.7017 0.00000 285 1.1246 0.00000 286 1.1681 0.00000 287 1.1964 0.00000 288 1.3540 0.00000 289 1.4620 0.00000 290 1.5513 0.00000 291 1.7187 0.00000 292 1.7503 0.00000 293 1.8083 0.00000 294 1.8538 0.00000 295 1.9722 0.00000 296 2.0320 0.00000 297 2.0802 0.00000 298 2.1825 0.00000 299 2.2322 0.00000 300 2.2479 0.00000 301 2.3361 0.00000 302 2.3802 0.00000 303 2.4387 0.00000 304 2.4654 0.00000 305 2.5712 0.00000 306 2.6302 0.00000 307 2.7034 0.00000 308 2.7784 0.00000 309 2.7901 0.00000 310 2.8084 0.00000 311 2.8489 0.00000 312 2.8606 0.00000 313 2.9069 0.00000 314 2.9647 0.00000 315 3.0450 0.00000 316 3.0561 0.00000 317 3.1354 0.00000 318 3.1589 0.00000 319 3.1688 0.00000 320 3.1979 0.00000 321 3.2813 0.00000 322 3.2842 0.00000 323 3.3350 0.00000 324 3.3730 0.00000 325 3.4274 0.00000 326 3.4280 0.00000 327 3.4954 0.00000 328 3.5008 0.00000 329 3.5585 0.00000 330 3.5618 0.00000 331 3.6117 0.00000 332 3.6617 0.00000 333 3.6650 0.00000 334 3.7113 0.00000 335 3.7245 0.00000 336 3.7452 0.00000 337 3.7823 0.00000 338 3.8175 0.00000 339 3.8685 0.00000 340 3.8912 0.00000 341 3.9178 0.00000 342 3.9332 0.00000 343 3.9902 0.00000 344 4.0116 0.00000 345 4.0264 0.00000 346 4.0488 0.00000 347 4.0549 0.00000 348 4.0906 0.00000 349 4.1126 0.00000 350 4.1272 0.00000 351 4.1804 0.00000 352 4.1812 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7996 2.00000 2 -33.3050 2.00000 3 -33.2240 2.00000 4 -33.2240 2.00000 5 -32.6372 2.00000 6 -32.5509 2.00000 7 -32.3410 2.00000 8 -32.3406 2.00000 9 -27.4983 2.00000 10 -27.4909 2.00000 11 -27.1243 2.00000 12 -27.1169 2.00000 13 -25.5447 2.00000 14 -25.5383 2.00000 15 -25.4570 2.00000 16 -25.4514 2.00000 17 -25.0002 2.00000 18 -24.9983 2.00000 19 -24.7953 2.00000 20 -24.7924 2.00000 21 -24.7617 2.00000 22 -24.7598 2.00000 23 -24.5265 2.00000 24 -24.5248 2.00000 25 -24.2453 2.00000 26 -24.0940 2.00000 27 -23.7361 2.00000 28 -23.7103 2.00000 29 -23.7087 2.00000 30 -23.6941 2.00000 31 -23.3897 2.00000 32 -23.3428 2.00000 33 -23.3263 2.00000 34 -23.2986 2.00000 35 -23.2891 2.00000 36 -23.2705 2.00000 37 -23.1914 2.00000 38 -23.1777 2.00000 39 -23.0808 2.00000 40 -23.0756 2.00000 41 -23.0389 2.00000 42 -22.9845 2.00000 43 -22.9256 2.00000 44 -22.9123 2.00000 45 -22.8542 2.00000 46 -22.7878 2.00000 47 -22.7814 2.00000 48 -22.7678 2.00000 49 -22.7613 2.00000 50 -22.4190 2.00000 51 -21.4642 2.00000 52 -21.4542 2.00000 53 -21.3863 2.00000 54 -21.3831 2.00000 55 -21.3540 2.00000 56 -21.3424 2.00000 57 -21.3253 2.00000 58 -21.3012 2.00000 59 -21.2772 2.00000 60 -21.2621 2.00000 61 -21.2438 2.00000 62 -21.2304 2.00000 63 -18.0162 2.00000 64 -17.9095 2.00000 65 -17.8415 2.00000 66 -17.7859 2.00000 67 -17.7781 2.00000 68 -17.6930 2.00000 69 -17.6779 2.00000 70 -17.3100 2.00000 71 -17.2407 2.00000 72 -17.1510 2.00000 73 -17.1469 2.00000 74 -16.8339 2.00000 75 -16.7884 2.00000 76 -16.7672 2.00000 77 -16.7410 2.00000 78 -16.7271 2.00000 79 -16.7200 2.00000 80 -16.6511 2.00000 81 -16.6501 2.00000 82 -16.5632 2.00000 83 -16.1628 2.00000 84 -16.1555 2.00000 85 -16.0882 2.00000 86 -16.0673 2.00000 87 -16.0521 2.00000 88 -16.0319 2.00000 89 -15.9020 2.00000 90 -15.8860 2.00000 91 -15.8636 2.00000 92 -15.8552 2.00000 93 -15.8441 2.00000 94 -15.8383 2.00000 95 -13.4165 2.00000 96 -13.2601 2.00000 97 -13.1889 2.00000 98 -13.1223 2.00000 99 -13.0584 2.00000 100 -12.9148 2.00000 101 -12.6520 2.00000 102 -12.5557 2.00000 103 -12.4119 2.00000 104 -12.3632 2.00000 105 -12.2430 2.00000 106 -12.2332 2.00000 107 -12.1611 2.00000 108 -12.0362 2.00000 109 -11.8675 2.00000 110 -11.8638 2.00000 111 -11.7423 2.00000 112 -11.6461 2.00000 113 -11.6187 2.00000 114 -11.5268 2.00000 115 -11.5222 2.00000 116 -11.3497 2.00000 117 -11.3241 2.00000 118 -11.2065 2.00000 119 -11.0964 2.00000 120 -11.0575 2.00000 121 -10.9247 2.00000 122 -10.8950 2.00000 123 -10.8872 2.00000 124 -10.8377 2.00000 125 -10.8001 2.00000 126 -10.7981 2.00000 127 -10.7401 2.00000 128 -10.6593 2.00000 129 -10.5890 2.00000 130 -10.5687 2.00000 131 -10.4340 2.00000 132 -10.4310 2.00000 133 -10.3767 2.00000 134 -10.1928 2.00000 135 -10.1771 2.00000 136 -10.0988 2.00000 137 -10.0969 2.00000 138 -10.0644 2.00000 139 -9.9827 2.00000 140 -9.9514 2.00000 141 -9.7199 2.00000 142 -9.6825 2.00000 143 -9.5332 2.00000 144 -9.4363 2.00000 145 -9.4029 2.00000 146 -9.3655 2.00000 147 -9.3005 2.00000 148 -9.2668 2.00000 149 -9.1145 2.00000 150 -9.0397 2.00000 151 -8.9633 2.00000 152 -8.9355 2.00000 153 -8.8840 2.00000 154 -8.6659 2.00000 155 -8.4555 2.00000 156 -8.4077 2.00000 157 -8.3720 2.00000 158 -8.2889 2.00000 159 -8.2056 2.00000 160 -8.1460 2.00000 161 -7.9886 2.00000 162 -7.9827 2.00000 163 -7.9495 2.00000 164 -7.9413 2.00000 165 -7.9091 2.00000 166 -7.8368 2.00000 167 -7.7743 2.00000 168 -7.7662 2.00000 169 -7.7288 2.00000 170 -7.6417 2.00000 171 -7.6307 2.00000 172 -7.5683 2.00000 173 -7.5019 2.00000 174 -7.4808 2.00000 175 -7.4738 2.00000 176 -7.4169 2.00000 177 -7.3994 2.00000 178 -7.2850 2.00000 179 -7.2287 2.00000 180 -7.2125 2.00000 181 -7.1832 2.00000 182 -7.1689 2.00000 183 -7.1190 2.00000 184 -7.0896 2.00000 185 -7.0737 2.00000 186 -7.0442 2.00000 187 -7.0268 2.00000 188 -6.9505 2.00000 189 -6.9475 2.00000 190 -6.9032 2.00000 191 -6.9027 2.00000 192 -6.8250 2.00000 193 -6.8230 2.00000 194 -6.7345 2.00000 195 -6.7318 2.00000 196 -6.7117 2.00000 197 -6.6706 2.00000 198 -6.5562 2.00000 199 -6.4593 2.00000 200 -6.3946 2.00000 201 -6.3429 2.00000 202 -6.3184 2.00000 203 -6.2672 2.00000 204 -6.2355 2.00000 205 -6.1998 2.00000 206 -6.1527 2.00000 207 -6.1226 2.00000 208 -6.1001 2.00000 209 -6.0620 2.00000 210 -6.0441 2.00000 211 -6.0411 2.00000 212 -6.0396 2.00000 213 -6.0274 2.00000 214 -6.0123 2.00000 215 -6.0024 2.00000 216 -5.9904 2.00000 217 -5.9719 2.00000 218 -5.9697 2.00000 219 -5.9421 2.00000 220 -5.9225 2.00000 221 -5.8747 2.00000 222 -5.8590 2.00000 223 -5.8571 2.00000 224 -5.8217 2.00000 225 -5.7977 2.00000 226 -5.7767 2.00000 227 -5.7691 2.00000 228 -5.7639 2.00000 229 -5.7268 2.00000 230 -5.6913 2.00000 231 -5.6729 2.00000 232 -5.6515 2.00000 233 -5.6026 2.00000 234 -5.4884 2.00000 235 -5.4689 2.00000 236 -5.4678 2.00000 237 -5.3779 2.00000 238 -5.3339 2.00000 239 -5.2759 2.00000 240 -5.2682 2.00000 241 -5.1779 2.00000 242 -5.1676 2.00000 243 -5.1636 2.00000 244 -5.1504 2.00000 245 -5.1460 2.00000 246 -5.1149 2.00000 247 -5.1107 2.00000 248 -5.1014 2.00000 249 -5.0772 2.00000 250 -5.0463 2.00000 251 -5.0372 2.00000 252 -5.0093 2.00000 253 -5.0010 2.00000 254 -4.9601 2.00000 255 -4.9018 2.00000 256 -4.9002 2.00000 257 -4.8896 2.00000 258 -4.8734 2.00000 259 -4.8173 2.00000 260 -4.8137 2.00000 261 -4.7985 2.00000 262 -4.7463 2.00000 263 -4.7462 2.00000 264 -4.7122 2.00000 265 -4.6924 2.00000 266 -4.5789 2.00000 267 -4.4699 2.00000 268 -4.3709 2.00000 269 -3.8217 2.00000 270 -3.6617 2.00000 271 -3.6554 2.00000 272 -3.5205 2.00000 273 -3.1249 2.00000 274 -3.0777 2.00000 275 -3.0606 2.00000 276 -3.0468 2.00000 277 -3.0005 2.00000 278 -2.9391 2.00000 279 -2.9347 2.00000 280 -2.9176 2.00000 281 -0.0765 0.00000 282 -0.0430 0.00000 283 0.5440 0.00000 284 0.7100 0.00000 285 0.7418 0.00000 286 0.9012 0.00000 287 0.9375 0.00000 288 1.2234 0.00000 289 1.6043 0.00000 290 1.7053 0.00000 291 1.7197 0.00000 292 1.7739 0.00000 293 1.8619 0.00000 294 1.8805 0.00000 295 1.9668 0.00000 296 2.0703 0.00000 297 2.1091 0.00000 298 2.1391 0.00000 299 2.2194 0.00000 300 2.3456 0.00000 301 2.3747 0.00000 302 2.4230 0.00000 303 2.5120 0.00000 304 2.5352 0.00000 305 2.5893 0.00000 306 2.6371 0.00000 307 2.6796 0.00000 308 2.6819 0.00000 309 2.7639 0.00000 310 2.7908 0.00000 311 2.8283 0.00000 312 2.8922 0.00000 313 2.9084 0.00000 314 2.9951 0.00000 315 3.0250 0.00000 316 3.1053 0.00000 317 3.1622 0.00000 318 3.1704 0.00000 319 3.2159 0.00000 320 3.2242 0.00000 321 3.2407 0.00000 322 3.2670 0.00000 323 3.2722 0.00000 324 3.3578 0.00000 325 3.3847 0.00000 326 3.4132 0.00000 327 3.4479 0.00000 328 3.4674 0.00000 329 3.5386 0.00000 330 3.5764 0.00000 331 3.6066 0.00000 332 3.6504 0.00000 333 3.6735 0.00000 334 3.7271 0.00000 335 3.7506 0.00000 336 3.7527 0.00000 337 3.7691 0.00000 338 3.7985 0.00000 339 3.8037 0.00000 340 3.8165 0.00000 341 3.8679 0.00000 342 3.8928 0.00000 343 3.9105 0.00000 344 3.9174 0.00000 345 3.9614 0.00000 346 4.0461 0.00000 347 4.0465 0.00000 348 4.0923 0.00000 349 4.1040 0.00000 350 4.1215 0.00000 351 4.1549 0.00000 352 4.1671 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.095 -0.000 0.001 -0.001 -0.000 0.001 -0.001 -1.095 -1.336 -0.000 0.003 -0.002 -0.000 0.003 -0.002 -0.000 -0.000 -18.262 -0.000 0.000 -17.963 -0.000 0.000 0.001 0.003 -0.000 -18.267 0.007 -0.000 -17.967 0.007 -0.001 -0.002 0.000 0.007 -18.260 0.000 0.007 -17.960 -0.000 -0.000 -17.963 -0.000 0.000 -17.661 -0.000 0.000 0.001 0.003 -0.000 -17.967 0.007 -0.000 -17.666 0.006 -0.001 -0.002 0.000 0.007 -17.960 0.000 0.006 -17.659 0.000 0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 0.002 -0.000 -0.000 0.002 -0.000 -0.000 -0.003 -0.001 0.000 0.003 0.001 0.000 0.003 0.001 0.005 0.001 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.022 0.000 -0.048 0.023 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.197 0.000 -0.224 0.097 0.000 0.191 -0.082 0.000 0.000 -0.008 0.007 0.001 0.000 0.000 3.126 0.000 0.000 -1.117 0.000 0.000 0.058 -0.035 0.000 0.000 0.000 0.047 -0.224 0.000 2.642 0.359 0.000 -0.691 -0.288 0.000 0.000 -0.043 0.007 0.006 -0.022 0.097 0.000 0.359 3.162 0.000 -0.288 -1.131 0.000 0.000 -0.015 -0.025 -0.026 0.000 0.000 -1.117 0.000 0.000 1.119 0.000 0.000 -0.050 0.028 0.000 0.000 0.000 -0.048 0.191 0.000 -0.691 -0.288 0.000 0.749 0.220 0.000 0.000 0.034 -0.005 -0.005 0.023 -0.082 0.000 -0.288 -1.131 0.000 0.220 1.111 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.058 0.000 0.000 -0.050 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.035 0.000 0.000 0.028 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.043 -0.015 0.000 0.034 0.012 0.000 0.000 0.005 -0.001 -0.000 -0.004 0.007 0.000 0.007 -0.025 0.000 -0.005 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.006 -0.026 0.000 -0.005 0.025 0.000 0.000 -0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130420 Edisp (eV): -9.53639 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127587.07916126860.19458************ -0.00000 0.00000 699.82963 Hartree136586.22938136551.33391************ 0.00000 -0.00000 438.26953 E(xc) -2505.53186 -2509.38103 -2506.58582 -0.00000 0.00000 2.11804 Local ************************255010.47093 0.00000 0.00000 -1090.71473 n-local -683.10401 -691.71581 -680.66827 -0.00000 0.00000 -2.86650 augment 154.23355 169.93883 156.17513 -0.00000 -0.00000 -2.49622 Kinetic 10153.18264 10373.11036 10182.17926 0.00000 0.00000 -44.45299 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.70855 -11.24022 -8.36511 -0.00000 -0.00000 0.42611 ------------------------------------------------------------------------------------- Total -5.47496 -5.82823 -3.64298 0.00000 0.00000 0.11285 in kB -2.27599 -2.42285 -1.51442 0.00000 0.00000 0.04691 external pressure = -2.07 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.611E+02 0.821E-12 0.133E+04 0.605E+02 -.187E-13 -.133E+04 0.629E+00 0.000E+00 -.135E+01 0.176E-02 -.268E-11 0.243E-02 -.479E+02 0.850E-13 0.869E+03 0.475E+02 -.491E-13 -.866E+03 0.423E+00 0.000E+00 -.318E+01 -.102E-02 -.138E-11 -.144E-03 0.886E+02 -.631E+02 0.676E+03 -.888E+02 0.627E+02 -.673E+03 0.111E+00 0.332E+00 -.247E+01 0.771E-03 -.249E-02 -.203E-02 0.886E+02 0.631E+02 0.676E+03 -.888E+02 -.627E+02 -.673E+03 0.111E+00 -.332E+00 -.247E+01 0.771E-03 0.249E-02 -.203E-02 -.869E+02 0.381E-11 0.775E+03 0.865E+02 0.724E-13 -.774E+03 0.377E+00 0.000E+00 -.629E+00 0.995E-03 0.162E-11 -.229E-02 -.597E+02 -.156E-11 0.135E+04 0.584E+02 0.800E-14 -.134E+04 0.128E+01 0.000E+00 -.251E+01 -.137E-02 0.242E-11 -.108E-02 -.591E+01 -.479E+02 0.135E+04 0.702E+01 0.483E+02 -.135E+04 -.102E+01 -.404E+00 -.304E+01 -.207E-02 0.645E-03 0.241E-02 -.591E+01 0.479E+02 0.135E+04 0.702E+01 -.483E+02 -.135E+04 -.102E+01 0.404E+00 -.304E+01 -.207E-02 -.645E-03 0.241E-02 -.576E+01 0.216E+02 0.231E+03 0.541E+01 -.210E+02 -.230E+03 0.349E+00 -.651E+00 -.109E+01 0.429E-03 -.699E-03 0.649E-04 -.576E+01 -.216E+02 0.231E+03 0.541E+01 0.210E+02 -.230E+03 0.349E+00 0.651E+00 -.109E+01 0.429E-03 0.699E-03 0.649E-04 -.133E+02 0.647E+01 -.129E+03 0.133E+02 -.589E+01 0.131E+03 0.663E-01 -.576E+00 -.195E+01 -.737E-03 -.769E-03 -.138E-02 -.133E+02 -.647E+01 -.129E+03 0.133E+02 0.589E+01 0.131E+03 0.663E-01 0.576E+00 -.195E+01 -.737E-03 0.769E-03 -.138E-02 0.105E+02 0.710E-13 -.153E+03 -.108E+02 0.635E-13 0.155E+03 0.338E+00 0.000E+00 -.149E+01 0.415E-03 0.376E-12 0.373E-03 0.473E+01 0.659E-12 -.138E+03 -.449E+01 0.369E-13 0.139E+03 -.241E+00 0.000E+00 -.132E+01 -.816E-03 -.145E-12 0.155E-03 -.916E+00 0.181E+02 -.152E+03 0.600E+00 -.181E+02 0.154E+03 0.327E+00 -.740E-01 -.188E+01 0.232E-03 -.567E-03 -.121E-03 -.916E+00 -.181E+02 -.152E+03 0.600E+00 0.181E+02 0.154E+03 0.327E+00 0.740E-01 -.188E+01 0.232E-03 0.567E-03 -.121E-03 0.584E+01 0.268E+02 0.800E+02 -.612E+01 -.288E+02 -.759E+02 0.288E+00 0.199E+01 -.418E+01 0.394E-02 -.734E-02 0.943E-03 0.584E+01 -.268E+02 0.800E+02 -.612E+01 0.288E+02 -.759E+02 0.288E+00 -.199E+01 -.418E+01 0.394E-02 0.734E-02 0.943E-03 -.240E+01 0.125E+02 0.105E+03 0.373E+01 -.131E+02 -.104E+03 -.132E+01 0.605E+00 -.511E+00 -.582E-02 -.204E-02 -.403E-02 -.240E+01 -.125E+02 0.105E+03 0.373E+01 0.131E+02 -.104E+03 -.132E+01 -.605E+00 -.511E+00 -.582E-02 0.204E-02 -.403E-02 0.216E+02 0.432E+02 -.860E+03 -.198E+02 -.437E+02 0.867E+03 -.178E+01 0.499E+00 -.683E+01 0.162E-02 0.168E-02 0.195E-03 0.216E+02 -.432E+02 -.860E+03 -.198E+02 0.437E+02 0.867E+03 -.178E+01 -.499E+00 -.683E+01 0.162E-02 -.168E-02 0.195E-03 -.683E+01 0.150E+02 -.847E+03 0.761E+01 -.137E+02 0.855E+03 -.807E+00 -.130E+01 -.766E+01 0.959E-03 -.428E-02 -.271E-02 -.683E+01 -.150E+02 -.847E+03 0.761E+01 0.137E+02 0.855E+03 -.807E+00 0.130E+01 -.766E+01 0.959E-03 0.428E-02 -.271E-02 0.126E+02 -.159E-11 0.864E+03 -.125E+02 -.222E-13 -.864E+03 -.160E+00 0.000E+00 0.128E+00 -.881E-03 -.135E-11 0.134E-02 -.672E+02 0.187E-11 0.290E+03 0.674E+02 -.728E-13 -.289E+03 -.195E+00 0.000E+00 -.762E+00 0.208E-02 -.218E-11 -.147E-02 -.487E+02 -.543E+02 0.622E+03 0.491E+02 0.546E+02 -.621E+03 -.336E+00 -.248E+00 -.697E+00 -.232E-02 -.157E-02 -.101E-02 -.487E+02 0.543E+02 0.622E+03 0.491E+02 -.546E+02 -.621E+03 -.336E+00 0.248E+00 -.697E+00 -.232E-02 0.157E-02 -.101E-02 0.143E+02 0.201E-11 0.100E+04 -.138E+02 0.355E-14 -.100E+04 -.596E+00 0.000E+00 0.568E+00 0.135E-02 0.334E-11 -.227E-02 0.270E+02 -.947E-13 0.110E+04 -.275E+02 0.204E-13 -.110E+04 0.561E+00 0.000E+00 0.629E+00 -.200E-03 0.288E-11 0.370E-03 0.480E+02 -.351E+02 0.110E+04 -.485E+02 0.354E+02 -.110E+04 0.522E+00 -.403E+00 0.103E+01 0.997E-03 -.743E-03 0.455E-03 0.480E+02 0.351E+02 0.110E+04 -.485E+02 -.354E+02 -.110E+04 0.522E+00 0.403E+00 0.103E+01 0.997E-03 0.743E-03 0.455E-03 -.137E+03 -.148E+03 -.145E+03 0.163E+03 0.178E+03 0.162E+03 -.251E+02 -.297E+02 -.179E+02 0.309E-03 0.234E-03 -.341E-03 -.137E+03 0.148E+03 -.145E+03 0.163E+03 -.178E+03 0.162E+03 -.251E+02 0.297E+02 -.179E+02 0.309E-03 -.234E-03 -.341E-03 -.128E+03 0.247E+03 -.258E+02 0.154E+03 -.283E+03 0.315E+02 -.268E+02 0.360E+02 -.576E+01 0.421E-02 -.507E-02 -.120E-02 -.128E+03 -.247E+03 -.258E+02 0.154E+03 0.283E+03 0.315E+02 -.268E+02 -.360E+02 -.576E+01 0.421E-02 0.507E-02 -.120E-02 0.237E+03 0.609E+02 -.131E+03 -.280E+03 -.673E+02 0.147E+03 0.426E+02 0.637E+01 -.163E+02 0.204E-02 -.171E-02 -.201E-02 0.237E+03 -.609E+02 -.131E+03 -.280E+03 0.673E+02 0.147E+03 0.426E+02 -.637E+01 -.163E+02 0.204E-02 0.171E-02 -.201E-02 -.927E+02 -.198E+03 -.858E+02 0.107E+03 0.236E+03 0.975E+02 -.145E+02 -.380E+02 -.118E+02 0.909E-03 -.259E-02 -.429E-03 -.927E+02 0.198E+03 -.858E+02 0.107E+03 -.236E+03 0.975E+02 -.145E+02 0.380E+02 -.118E+02 0.909E-03 0.259E-02 -.429E-03 -.666E+02 0.216E+03 -.699E+02 0.751E+02 -.256E+03 0.818E+02 -.850E+01 0.398E+02 -.119E+02 -.339E-03 -.451E-02 0.247E-02 -.666E+02 -.216E+03 -.699E+02 0.751E+02 0.256E+03 0.818E+02 -.850E+01 -.398E+02 -.119E+02 -.339E-03 0.451E-02 0.247E-02 0.205E+03 -.307E+02 0.868E+01 -.242E+03 0.417E+02 -.164E+01 0.377E+02 -.109E+02 -.707E+01 -.900E-02 -.408E-04 0.731E-03 0.205E+03 0.307E+02 0.868E+01 -.242E+03 -.417E+02 -.164E+01 0.377E+02 0.109E+02 -.707E+01 -.900E-02 0.408E-04 0.731E-03 0.157E+02 -.201E+02 0.612E+03 -.211E+02 0.307E+02 -.645E+03 0.534E+01 -.106E+02 0.328E+02 0.364E-02 -.214E-02 0.521E-03 0.157E+02 0.201E+02 0.612E+03 -.211E+02 -.307E+02 -.645E+03 0.534E+01 0.106E+02 0.328E+02 0.364E-02 0.214E-02 0.521E-03 -.667E+02 0.192E+02 0.651E+03 0.746E+02 -.184E+02 -.692E+03 -.786E+01 -.792E+00 0.413E+02 -.700E-03 -.755E-03 -.641E-02 -.667E+02 -.192E+02 0.651E+03 0.746E+02 0.184E+02 -.692E+03 -.786E+01 0.792E+00 0.413E+02 -.700E-03 0.755E-03 -.641E-02 0.130E+03 -.170E-12 -.163E+03 -.943E+02 0.534E-12 0.179E+03 -.362E+02 0.000E+00 -.163E+02 -.249E-03 -.796E-12 -.364E-03 -.372E+02 0.465E+02 0.626E+03 0.592E+02 -.288E+02 -.632E+03 -.220E+02 -.178E+02 0.547E+01 0.124E-02 0.354E-02 0.308E-02 -.372E+02 -.465E+02 0.626E+03 0.592E+02 0.288E+02 -.632E+03 -.220E+02 0.178E+02 0.547E+01 0.124E-02 -.354E-02 0.308E-02 -.186E+03 -.113E+03 -.220E+03 0.209E+03 0.111E+03 0.257E+03 -.223E+02 0.229E+01 -.368E+02 -.275E-02 -.491E-02 -.178E-02 -.186E+03 0.113E+03 -.220E+03 0.209E+03 -.111E+03 0.257E+03 -.223E+02 -.229E+01 -.368E+02 -.275E-02 0.491E-02 -.178E-02 -.229E+02 0.156E+03 -.299E+03 -.497E+01 -.148E+03 0.325E+03 0.279E+02 -.849E+01 -.259E+02 0.370E-02 0.376E-02 -.687E-02 -.229E+02 -.156E+03 -.299E+03 -.497E+01 0.148E+03 0.325E+03 0.279E+02 0.849E+01 -.259E+02 0.370E-02 -.376E-02 -.687E-02 0.474E+02 0.675E+02 0.542E+03 -.570E+02 -.425E+02 -.558E+03 0.962E+01 -.250E+02 0.162E+02 -.168E-02 0.488E-03 0.150E-02 0.474E+02 -.675E+02 0.542E+03 -.570E+02 0.425E+02 -.558E+03 0.962E+01 0.250E+02 0.162E+02 -.168E-02 -.488E-03 0.150E-02 0.739E+02 -.250E+03 -.654E+03 -.846E+02 0.285E+03 0.643E+03 0.108E+02 -.348E+02 0.112E+02 -.348E-02 -.417E-02 0.977E-03 0.739E+02 0.250E+03 -.654E+03 -.846E+02 -.285E+03 0.643E+03 0.108E+02 0.348E+02 0.112E+02 -.348E-02 0.417E-02 0.977E-03 0.133E+03 0.288E+03 -.747E+03 -.149E+03 -.321E+03 0.740E+03 0.161E+02 0.334E+02 0.638E+01 0.402E-02 0.108E-02 -.290E-02 0.133E+03 -.288E+03 -.747E+03 -.149E+03 0.321E+03 0.740E+03 0.161E+02 -.334E+02 0.638E+01 0.402E-02 -.108E-02 -.290E-02 -.260E+03 0.203E+02 -.650E+03 0.296E+03 -.150E+02 0.637E+03 -.361E+02 -.537E+01 0.138E+02 -.142E-02 0.904E-03 -.258E-02 -.260E+03 -.203E+02 -.650E+03 0.296E+03 0.150E+02 0.637E+03 -.361E+02 0.537E+01 0.138E+02 -.142E-02 -.904E-03 -.258E-02 0.183E+03 -.198E+03 -.726E+03 -.204E+03 0.226E+03 0.718E+03 0.208E+02 -.279E+02 0.812E+01 0.110E-02 0.941E-04 0.189E-04 0.183E+03 0.198E+03 -.726E+03 -.204E+03 -.226E+03 0.718E+03 0.208E+02 0.279E+02 0.812E+01 0.110E-02 -.941E-04 0.189E-04 0.135E+03 0.221E+03 -.660E+03 -.152E+03 -.247E+03 0.649E+03 0.171E+02 0.263E+02 0.112E+02 -.363E-02 -.333E-02 0.678E-03 0.135E+03 -.221E+03 -.660E+03 -.152E+03 0.247E+03 0.649E+03 0.171E+02 -.263E+02 0.112E+02 -.363E-02 0.333E-02 0.678E-03 -.280E+03 0.518E+02 -.747E+03 0.320E+03 -.590E+02 0.742E+03 -.399E+02 0.722E+01 0.521E+01 -.131E-03 -.275E-02 -.173E-03 -.280E+03 -.518E+02 -.747E+03 0.320E+03 0.590E+02 0.742E+03 -.399E+02 -.722E+01 0.521E+01 -.131E-03 0.275E-02 -.173E-03 -.137E+01 0.482E+02 -.125E+04 0.605E+01 -.473E+02 0.131E+04 -.469E+01 -.899E+00 -.531E+02 0.135E-02 0.446E-03 -.129E-02 -.137E+01 -.482E+02 -.125E+04 0.605E+01 0.473E+02 0.131E+04 -.469E+01 0.899E+00 -.531E+02 0.135E-02 -.446E-03 -.129E-02 0.317E+02 0.229E+02 -.125E+04 -.386E+02 -.242E+02 0.130E+04 0.689E+01 0.137E+01 -.536E+02 -.197E-02 -.355E-02 -.275E-02 0.317E+02 -.229E+02 -.125E+04 -.386E+02 0.242E+02 0.130E+04 0.689E+01 -.137E+01 -.536E+02 -.197E-02 0.355E-02 -.275E-02 -.131E+03 0.106E-12 -.605E+03 0.999E+02 -.111E-12 0.587E+03 0.312E+02 0.000E+00 0.185E+02 -.114E-02 -.852E-13 0.104E-02 0.140E+03 -.184E-12 -.260E+03 -.104E+03 0.105E-12 0.269E+03 -.355E+02 0.000E+00 -.857E+01 0.227E-02 0.190E-11 0.613E-03 -.143E+03 0.361E-12 -.571E+03 0.112E+03 0.226E-12 0.561E+03 0.310E+02 0.000E+00 0.102E+02 -.122E-02 0.902E-12 -.277E-02 -.280E+01 -.670E+02 0.901E+03 -.532E+01 0.994E+02 -.907E+03 0.814E+01 -.325E+02 0.558E+01 -.109E-02 0.132E-02 -.149E-03 -.280E+01 0.670E+02 0.901E+03 -.532E+01 -.994E+02 -.907E+03 0.814E+01 0.325E+02 0.558E+01 -.109E-02 -.132E-02 -.149E-03 0.125E+03 -.128E+03 -.576E+03 -.124E+03 0.126E+03 0.538E+03 -.304E+00 0.106E+01 0.383E+02 0.118E-03 -.207E-03 0.363E-03 0.125E+03 0.128E+03 -.576E+03 -.124E+03 -.126E+03 0.538E+03 -.304E+00 -.106E+01 0.383E+02 0.118E-03 0.207E-03 0.363E-03 0.102E+03 0.169E+03 -.537E+03 -.109E+03 -.170E+03 0.502E+03 0.694E+01 0.107E+01 0.357E+02 0.117E-02 -.968E-03 -.233E-02 0.102E+03 -.169E+03 -.537E+03 -.109E+03 0.170E+03 0.502E+03 0.694E+01 -.107E+01 0.357E+02 0.117E-02 0.968E-03 -.233E-02 0.140E+02 0.348E+01 0.867E+03 0.731E+01 0.615E+01 -.844E+03 -.213E+02 -.962E+01 -.236E+02 0.281E-02 0.829E-03 -.122E-02 0.140E+02 -.348E+01 0.867E+03 0.731E+01 -.615E+01 -.844E+03 -.213E+02 0.962E+01 -.236E+02 0.281E-02 -.829E-03 -.122E-02 0.635E+02 0.510E-12 0.278E+03 -.404E+02 0.679E-13 -.245E+03 -.230E+02 0.000E+00 -.322E+02 0.106E-02 0.182E-11 -.146E-02 -.132E+03 -.164E-11 -.942E+03 0.135E+03 0.156E-12 0.902E+03 -.293E+01 0.000E+00 0.400E+02 0.125E-03 0.205E-12 0.315E-02 0.405E+02 -.109E-12 0.891E+02 -.422E+02 -.691E-14 -.975E+02 0.168E+01 0.000E+00 0.832E+01 -.217E-04 -.151E-12 0.200E-03 0.912E+02 -.628E-13 -.884E+02 -.985E+02 0.205E-12 0.928E+02 0.721E+01 0.000E+00 -.447E+01 0.412E-03 -.173E-12 -.193E-03 0.534E+02 0.103E+02 0.149E+03 -.591E+02 -.105E+02 -.153E+03 0.576E+01 0.184E+00 0.378E+01 0.361E-03 0.225E-03 0.409E-03 0.534E+02 -.103E+02 0.149E+03 -.591E+02 0.105E+02 -.153E+03 0.576E+01 -.184E+00 0.378E+01 0.361E-03 -.225E-03 0.409E-03 -.149E+01 0.537E+02 0.307E+02 0.132E+01 -.590E+02 -.255E+02 0.157E+00 0.528E+01 -.517E+01 0.235E-03 0.399E-03 0.950E-04 -.149E+01 -.537E+02 0.307E+02 0.132E+01 0.590E+02 -.255E+02 0.157E+00 -.528E+01 -.517E+01 0.235E-03 -.399E-03 0.950E-04 -.422E+02 -.666E+01 0.732E+02 0.450E+02 0.501E+01 -.808E+02 -.281E+01 0.171E+01 0.754E+01 -.563E-03 -.581E-03 0.840E-04 -.422E+02 0.666E+01 0.732E+02 0.450E+02 -.501E+01 -.808E+02 -.281E+01 -.171E+01 0.754E+01 -.563E-03 0.581E-03 0.840E-04 0.199E+02 -.444E+02 -.175E+02 -.270E+02 0.478E+02 0.169E+02 0.705E+01 -.338E+01 0.559E+00 0.175E-03 -.721E-03 -.825E-04 0.199E+02 0.444E+02 -.175E+02 -.270E+02 -.478E+02 0.169E+02 0.705E+01 0.338E+01 0.559E+00 0.175E-03 0.721E-03 -.825E-04 -.653E+02 0.264E+02 -.609E+02 0.733E+02 -.253E+02 0.625E+02 -.790E+01 -.112E+01 -.154E+01 0.499E-03 0.323E-03 -.761E-03 -.653E+02 -.264E+02 -.609E+02 0.733E+02 0.253E+02 0.625E+02 -.790E+01 0.112E+01 -.154E+01 0.499E-03 -.323E-03 -.761E-03 -.315E+01 0.536E+02 0.514E+02 0.219E+01 -.577E+02 -.586E+02 0.994E+00 0.407E+01 0.714E+01 0.365E-03 0.466E-03 -.377E-03 -.315E+01 -.536E+02 0.514E+02 0.219E+01 0.577E+02 -.586E+02 0.994E+00 -.407E+01 0.714E+01 0.365E-03 -.466E-03 -.377E-03 0.934E+01 0.886E+02 0.979E+02 -.947E+01 -.965E+02 -.993E+02 0.151E+00 0.786E+01 0.131E+01 -.130E-03 0.175E-03 0.226E-03 0.934E+01 -.886E+02 0.979E+02 -.947E+01 0.965E+02 -.993E+02 0.151E+00 -.786E+01 0.131E+01 -.130E-03 -.175E-03 0.226E-03 -.150E+02 0.311E+01 0.133E+02 0.185E+02 -.197E+01 -.729E+01 -.344E+01 -.115E+01 -.604E+01 -.269E-03 0.190E-04 0.498E-03 -.150E+02 -.311E+01 0.133E+02 0.185E+02 0.197E+01 -.729E+01 -.344E+01 0.115E+01 -.604E+01 -.269E-03 -.190E-04 0.498E-03 -.347E+02 -.655E-13 -.220E+03 0.355E+02 -.218E-13 0.229E+03 -.710E+00 0.000E+00 -.850E+01 -.484E-03 -.326E-13 -.735E-04 -.954E+02 0.335E-12 -.589E+02 0.103E+03 -.199E-13 0.554E+02 -.780E+01 0.000E+00 0.351E+01 -.545E-03 -.928E-13 0.271E-03 0.442E+02 0.370E-12 0.530E+02 -.470E+02 0.129E-13 -.606E+02 0.272E+01 0.000E+00 0.763E+01 0.139E-03 0.285E-12 -.210E-03 -.398E+02 -.136E-12 -.180E+03 0.409E+02 0.347E-13 0.187E+03 -.109E+01 0.000E+00 -.699E+01 -.183E-03 0.870E-13 -.111E-03 0.936E+02 0.499E-12 -.115E+03 -.100E+03 0.209E-13 0.120E+03 0.667E+01 0.000E+00 -.521E+01 0.102E-03 0.146E-12 0.141E-03 -.105E+03 -.850E-13 -.516E+02 0.112E+03 0.372E-13 0.478E+02 -.761E+01 0.000E+00 0.377E+01 -.532E-03 0.145E-12 -.258E-04 -.507E+02 0.220E+02 0.970E+02 0.557E+02 -.244E+02 -.933E+02 -.508E+01 0.237E+01 -.378E+01 -.216E-03 0.212E-03 -.336E-04 -.507E+02 -.220E+02 0.970E+02 0.557E+02 0.244E+02 -.933E+02 -.508E+01 -.237E+01 -.378E+01 -.216E-03 -.212E-03 -.336E-04 0.198E+02 0.487E+02 0.193E+03 -.219E+02 -.548E+02 -.197E+03 0.211E+01 0.609E+01 0.401E+01 -.325E-04 0.136E-03 -.159E-05 0.198E+02 -.487E+02 0.193E+03 -.219E+02 0.548E+02 -.197E+03 0.211E+01 -.609E+01 0.401E+01 -.325E-04 -.136E-03 -.159E-05 0.627E+02 -.186E+02 -.168E+03 -.694E+02 0.168E+02 0.173E+03 0.662E+01 0.182E+01 -.453E+01 0.154E-03 0.518E-04 -.521E-04 0.627E+02 0.186E+02 -.168E+03 -.694E+02 -.168E+02 0.173E+03 0.662E+01 -.182E+01 -.453E+01 0.154E-03 -.518E-04 -.521E-04 -.977E+01 -.461E+02 -.162E+03 0.156E+02 0.495E+02 0.166E+03 -.579E+01 -.338E+01 -.376E+01 0.147E-03 0.278E-04 -.470E-04 -.977E+01 0.461E+02 -.162E+03 0.156E+02 -.495E+02 0.166E+03 -.579E+01 0.338E+01 -.376E+01 0.147E-03 -.278E-04 -.470E-04 0.457E+02 0.166E+02 -.187E+03 -.505E+02 -.140E+02 0.193E+03 0.471E+01 -.263E+01 -.614E+01 0.389E-03 -.321E-03 -.386E-03 0.457E+02 -.166E+02 -.187E+03 -.505E+02 0.140E+02 0.193E+03 0.471E+01 0.263E+01 -.614E+01 0.389E-03 0.321E-03 -.386E-03 -.114E+02 0.506E+02 -.135E+03 0.171E+02 -.538E+02 0.137E+03 -.561E+01 0.320E+01 -.232E+01 0.212E-03 -.423E-03 -.182E-03 -.114E+02 -.506E+02 -.135E+03 0.171E+02 0.538E+02 0.137E+03 -.561E+01 -.320E+01 -.232E+01 0.212E-03 0.423E-03 -.182E-03 0.178E+02 0.690E+02 0.167E+03 -.192E+02 -.766E+02 -.169E+03 0.129E+01 0.754E+01 0.164E+01 0.264E-03 0.589E-04 -.221E-03 0.178E+02 -.690E+02 0.167E+03 -.192E+02 0.766E+02 -.169E+03 0.129E+01 -.754E+01 0.164E+01 0.264E-03 -.589E-04 -.221E-03 0.460E+02 -.376E+02 0.198E+03 -.504E+02 0.425E+02 -.203E+03 0.444E+01 -.489E+01 0.435E+01 0.289E-03 0.636E-04 -.216E-04 0.460E+02 0.376E+02 0.198E+03 -.504E+02 -.425E+02 -.203E+03 0.444E+01 0.489E+01 0.435E+01 0.289E-03 -.636E-04 -.216E-04 -.169E+02 0.158E-12 0.147E+03 0.197E+02 0.622E-14 -.153E+03 -.279E+01 0.000E+00 0.679E+01 0.143E-03 0.358E-12 -.376E-03 0.624E+02 0.481E-12 -.208E+03 -.698E+02 0.162E-13 0.212E+03 0.739E+01 0.000E+00 -.418E+01 0.692E-03 0.898E-14 -.135E-03 0.852E+02 0.566E-12 0.525E+02 -.935E+02 0.119E-13 -.531E+02 0.823E+01 0.000E+00 0.560E+00 -.268E-03 0.241E-12 -.244E-03 -.825E+02 0.528E-12 -.207E+03 0.890E+02 0.226E-13 0.212E+03 -.656E+01 0.000E+00 -.543E+01 -.230E-03 0.145E-13 -.210E-03 ----------------------------------------------------------------------------------------------- 0.660E+02 0.518E-10 0.132E+03 -.298E-12 0.391E-12 0.261E-11 -.661E+02 0.000E+00 -.132E+03 0.301E-02 0.202E-11 -.636E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.93006 8.02780 1.58110 0.003515 0.000000 -0.000711 4.45112 8.02780 4.10634 0.001848 0.000000 -0.008674 5.59522 13.18738 4.54856 -0.002399 0.001338 0.003926 5.59522 2.86822 4.54856 -0.002399 -0.001338 0.003926 0.03878 0.00000 4.19932 -0.002115 0.000000 0.005009 3.42100 0.00000 1.33936 0.001209 0.000000 -0.001748 2.87625 4.95323 2.19573 0.004502 0.002587 -0.005475 2.87625 11.10237 2.19573 0.004502 -0.002587 -0.005475 8.88263 12.19077 3.26406 -0.003069 0.003085 0.001255 8.88263 3.86483 3.26406 -0.003069 -0.003085 0.001255 1.39191 12.18196 7.97334 0.003822 0.002920 0.012983 1.39191 3.87364 7.97334 0.003822 -0.002920 0.012983 8.39807 0.00000 8.23279 0.019469 0.000000 -0.001499 3.47007 8.02780 8.00004 0.002743 0.000000 -0.016777 6.14208 11.81110 8.21432 0.021796 -0.006377 0.002022 6.14208 4.24450 8.21432 0.021796 0.006377 0.002022 8.52700 13.36576 6.15295 0.004713 -0.017164 0.009850 8.52700 2.68984 6.15295 0.004713 0.017164 0.009850 3.78861 10.75393 5.96285 0.001431 -0.000460 0.002561 3.78861 5.30167 5.96285 0.001431 0.000460 0.002561 8.52318 13.27945 9.89032 -0.005922 0.013610 0.006514 8.52318 2.77615 9.89032 -0.005922 -0.013610 0.006514 3.55103 10.75859 9.82715 0.003141 -0.016381 0.007627 3.55103 5.29701 9.82715 0.003141 0.016381 0.007627 1.37030 8.02780 2.80105 0.002611 0.000000 0.000131 7.54354 8.02780 4.89079 -0.000441 0.000000 0.008768 2.77698 14.11783 3.69024 -0.000849 0.001067 0.001688 2.77698 1.93777 3.69024 -0.000849 -0.001067 0.001688 6.45800 0.00000 1.98273 -0.003807 0.000000 0.008612 0.41895 0.00000 1.01743 -0.001562 0.000000 0.003349 5.69175 5.70513 1.18913 0.000250 -0.003793 -0.000621 5.69175 10.35047 1.18913 0.000250 0.003793 -0.000621 4.73261 11.69220 6.60901 0.017351 -0.015329 0.003940 4.73261 4.36340 6.60901 0.017351 0.015329 0.003940 9.48286 12.28314 6.43384 0.012482 -0.002804 0.001720 9.48286 3.77246 6.43384 0.012482 0.002804 0.001720 7.18501 13.07640 6.66005 -0.007483 -0.004383 -0.014458 7.18501 2.97920 6.66005 -0.007483 0.004383 -0.014458 9.04243 14.68600 6.61098 -0.002727 0.005846 -0.009192 9.04243 1.36960 6.61098 -0.002727 -0.005846 -0.009192 3.99724 9.36744 6.43410 0.012239 -0.027252 0.025200 3.99724 6.68816 6.43410 0.012239 0.027252 0.025200 2.37269 11.19769 6.21349 -0.039255 0.026021 -0.013294 2.37269 4.85791 6.21349 -0.039255 -0.026021 -0.013294 8.41667 13.49860 4.62437 -0.002444 -0.002179 0.010421 8.41667 2.55700 4.62437 -0.002444 0.002179 0.010421 4.03443 10.77241 4.48364 0.002307 0.024079 -0.045949 4.03443 5.28319 4.48364 0.002307 -0.024079 -0.045949 1.51389 8.02780 7.09718 -0.014595 0.000000 0.001972 7.78991 10.51861 3.22399 -0.015726 -0.011466 -0.000923 7.78991 5.53699 3.22399 -0.015726 0.011466 -0.000923 2.09837 14.01403 7.09879 -0.013332 -0.016504 0.003571 2.09837 2.04157 7.09879 -0.013332 0.016504 0.003571 7.27805 10.15205 7.47059 -0.001842 0.001405 0.011522 7.27805 5.90355 7.47059 -0.001842 -0.001405 0.011522 0.80728 11.00084 4.01170 0.006560 -0.010720 0.012834 0.80728 5.05476 4.01170 0.006560 0.010720 0.012834 2.94506 11.99118 9.19047 0.020893 0.013917 -0.007084 2.94506 4.06442 9.19047 0.020893 -0.013917 -0.007084 7.74521 12.06772 9.41636 0.018203 0.002897 0.009742 7.74521 3.98788 9.41636 0.018203 -0.002897 0.009742 0.23934 13.24952 9.18785 -0.005438 -0.021901 0.016228 0.23934 2.80608 9.18785 -0.005438 0.021901 0.016228 7.77156 14.50746 9.37735 -0.014968 -0.000729 0.011151 7.77156 1.54814 9.37735 -0.014968 0.000729 0.011151 2.83751 9.56779 9.15525 -0.001168 -0.003979 0.015214 2.83751 6.48781 9.15525 -0.001168 0.003979 0.015214 4.98532 10.71613 9.42182 -0.004416 0.011438 -0.014002 4.98532 5.33947 9.42182 -0.004416 -0.011438 -0.014002 8.64915 13.31387 11.32459 0.005222 -0.003425 -0.028562 8.64915 2.74173 11.32459 0.005222 0.003425 -0.028562 3.36600 10.72188 11.25164 -0.008659 0.002674 -0.015931 3.36600 5.33372 11.25164 -0.008659 -0.002674 -0.015931 5.35735 8.02780 8.75157 -0.009997 0.000000 -0.013929 6.51929 0.00000 7.33240 -0.006537 0.000000 -0.002607 0.75325 0.00000 8.81156 0.014352 0.000000 0.007649 0.59914 2.95706 2.00350 0.002471 -0.010372 0.009340 0.59914 13.09854 2.00350 0.002471 0.010372 0.009340 5.28048 13.63882 8.75081 -0.006321 0.010164 -0.002082 5.28048 2.41678 8.75081 -0.006321 -0.010164 -0.002082 0.40727 10.38499 8.60254 0.004507 -0.002548 -0.000592 0.40727 5.67061 8.60254 0.004507 0.002548 -0.000592 7.30702 3.10307 2.05181 -0.003378 0.001743 0.004510 7.30702 12.95253 2.05181 -0.003378 -0.001743 0.004510 5.36159 0.00000 4.81169 0.004383 0.000000 -0.002619 1.03161 0.00000 11.39222 -0.010231 0.000000 -0.006572 1.29934 8.02780 6.15238 0.005199 0.000000 -0.007061 0.67439 8.02780 7.58676 -0.001740 0.000000 0.024547 6.94313 10.47441 2.67443 0.018134 -0.006351 -0.001591 6.94313 5.58119 2.67443 0.018134 0.006351 -0.001591 7.75303 9.79702 3.91277 0.007635 0.001138 -0.012106 7.75303 6.25858 3.91277 0.007635 -0.001138 -0.012106 2.40725 13.82009 6.19172 -0.002810 0.012947 0.003064 2.40725 2.23551 6.19172 -0.002810 -0.012947 0.003064 1.20904 14.43566 6.99200 0.000867 0.009580 -0.001508 1.20904 1.61994 6.99200 0.000867 -0.009580 -0.001508 8.24087 10.27546 7.63035 0.014195 -0.000045 0.028841 8.24087 5.78014 7.63035 0.014195 0.000045 0.028841 7.18391 9.67823 6.62373 -0.000077 -0.005448 -0.010479 7.18391 6.37737 6.62373 -0.000077 0.005448 -0.010479 0.79417 10.02752 3.85877 -0.001104 -0.000989 -0.005834 0.79417 6.02808 3.85877 -0.001104 0.000989 -0.005834 1.31136 11.14502 4.87882 -0.002824 0.004781 -0.008860 1.31136 4.91058 4.87882 -0.002824 -0.004781 -0.008860 5.45978 8.02780 9.71748 0.003988 0.000000 -0.012076 6.24703 8.02780 8.36888 0.006713 0.000000 -0.010624 6.17422 0.00000 6.41475 0.004910 0.000000 -0.001325 0.92486 0.00000 9.80453 -0.029395 0.000000 0.004556 5.74227 0.00000 7.91552 -0.001320 0.000000 0.005183 1.62302 0.00000 8.38583 -0.003288 0.000000 -0.008069 1.35846 2.59476 2.57013 -0.008739 0.008737 -0.005687 1.35846 13.46084 2.57013 -0.008739 -0.008737 -0.005687 0.32531 2.14821 1.48822 0.000165 0.002873 0.000318 0.32531 13.90739 1.48822 0.000165 -0.002873 0.000318 4.50937 13.43227 9.31958 -0.012391 -0.005820 -0.010489 4.50937 2.62333 9.31958 -0.012391 0.005820 -0.010489 6.01261 14.07202 9.26584 0.014686 -0.002033 -0.006206 6.01261 1.98358 9.26584 0.014686 0.002033 -0.006206 9.46095 10.69307 9.35724 0.000531 0.005288 0.009869 9.46095 5.36253 9.35724 0.000531 -0.005288 0.009869 1.23505 9.92220 8.96581 0.011456 0.003042 -0.001578 1.23505 6.13340 8.96581 0.011456 -0.003042 -0.001578 7.12769 2.15489 1.82881 -0.003627 0.011505 0.001620 7.12769 13.90071 1.82881 -0.003627 -0.011505 0.001620 6.74383 3.69647 1.49917 -0.002730 -0.002322 0.000609 6.74383 12.35913 1.49917 -0.002730 0.002322 0.000609 5.71613 0.00000 3.87753 -0.010176 0.000000 0.001003 0.20034 0.00000 11.89498 -0.027642 0.000000 -0.000381 4.38818 0.00000 4.72327 -0.009804 0.000000 -0.003987 1.76205 0.00000 12.02758 -0.010015 0.000000 0.016604 ----------------------------------------------------------------------------------- total drift: -0.053662 0.000000 -0.005867 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4533520865 eV energy without entropy= -680.4533520865 energy(sigma->0) = -680.45335209 d Force = 0.9042013E-03[ 0.593E-03, 0.122E-02] d Energy = 0.9536664E-03-0.495E-04 d Force = 0.2152829E+01[ 0.215E+01, 0.215E+01] d Ewald = 0.2152829E+01-0.388E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000954 1 .order -0.000904 -0.001216 -0.000593 (g-gl).g = 0.358E-02 g.g = 0.574E-02 gl.gl = 0.557E-02 g(Force) = 0.574E-02 g(Stress)= 0.000E+00 ortho = 0.119E-03 gamma = 0.64266 trial = 0.20902 opt step = 0.32351 (harmonic = 0.40795) maximal distance =0.00211278 next E = -680.453523 (d E = -0.00112) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1122795E-03 (-0.5105234E-02) number of electron 559.9999983 magnetization augmentation part 34.9565147 magnetization free energy = -0.670917080185E+03 energy without entropy= -0.670917080185E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.9639029E-04 (-0.1277379E-03) number of electron 559.9999983 magnetization augmentation part 34.9568155 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9217 0.9217 free energy = -0.670917176575E+03 energy without entropy= -0.670917176575E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1171858E-04 (-0.4111765E-05) number of electron 559.9999983 magnetization augmentation part 34.9566786 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3303 0.9819 1.6788 free energy = -0.670917164856E+03 energy without entropy= -0.670917164856E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.1763867E-05 (-0.3114143E-05) number of electron 559.9999983 magnetization augmentation part 34.9566786 magnetization free energy = -0.670917163092E+03 energy without entropy= -0.670917163092E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0985 2 -39.8230 3 -39.5980 4 -39.5980 5 -39.9209 6 -40.5901 7 -40.5015 8 -40.5015 9 -44.2191 10 -44.2191 11 -42.3889 12 -42.3889 13 -42.3311 14 -42.3752 15 -42.3180 16 -42.3180 17 -99.0705 18 -99.0705 19 -98.7513 20 -98.7513 21 -97.1104 22 -97.1104 23 -97.1892 24 -97.1892 25 -98.1865 26 -98.3775 27 -98.2073 28 -98.2073 29 -98.1063 30 -97.5121 31 -98.1389 32 -98.1389 33 -78.2940 34 -78.2940 35 -78.5266 36 -78.5266 37 -78.5071 38 -78.5071 39 -78.6858 40 -78.6858 41 -78.2936 42 -78.2936 43 -78.4376 44 -78.4376 45 -78.9721 46 -78.9721 47 -78.2774 48 -78.2774 49 -79.3749 50 -80.3073 51 -80.3073 52 -78.9138 53 -78.9138 54 -79.0331 55 -79.0331 56 -80.0094 57 -80.0094 58 -76.9905 59 -76.9905 60 -76.8939 61 -76.8939 62 -76.8362 63 -76.8362 64 -76.9982 65 -76.9982 66 -77.1734 67 -77.1734 68 -76.9042 69 -76.9042 70 -76.1919 71 -76.1919 72 -76.2613 73 -76.2613 74 -78.5458 75 -78.6247 76 -77.9767 77 -80.2216 78 -80.2216 79 -78.1582 80 -78.1582 81 -78.5211 82 -78.5211 83 -80.3651 84 -80.3651 85 -79.5719 86 -77.9607 87 -43.4400 88 -43.2047 89 -43.3154 90 -43.3154 91 -43.5537 92 -43.5537 93 -42.7805 94 -42.7805 95 -42.4179 96 -42.4179 97 -42.4640 98 -42.4640 99 -42.9099 100 -42.9099 101 -43.6537 102 -43.6537 103 -42.6788 104 -42.6788 105 -42.3613 106 -42.5118 107 -42.3373 108 -40.8706 109 -42.5671 110 -42.2706 111 -43.2331 112 -43.2331 113 -43.4113 114 -43.4113 115 -41.7708 116 -41.7708 117 -41.4292 118 -41.4292 119 -42.1299 120 -42.1299 121 -41.3711 122 -41.3711 123 -43.6709 124 -43.6709 125 -43.8058 126 -43.8058 127 -42.9093 128 -41.7538 129 -43.4548 130 -42.0371 E-fermi : -2.6590 XC(G=0): -3.8742 alpha+bet : -3.0568 Fermi energy: -2.6590043327 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7991 2.00000 2 -33.3052 2.00000 3 -33.2241 2.00000 4 -33.2241 2.00000 5 -32.6372 2.00000 6 -32.5512 2.00000 7 -32.3405 2.00000 8 -32.3401 2.00000 9 -27.4983 2.00000 10 -27.4908 2.00000 11 -27.1220 2.00000 12 -27.1146 2.00000 13 -25.5454 2.00000 14 -25.5390 2.00000 15 -25.4563 2.00000 16 -25.4508 2.00000 17 -25.0020 2.00000 18 -25.0000 2.00000 19 -24.7978 2.00000 20 -24.7950 2.00000 21 -24.7635 2.00000 22 -24.7616 2.00000 23 -24.5293 2.00000 24 -24.5275 2.00000 25 -24.2452 2.00000 26 -24.0950 2.00000 27 -23.7367 2.00000 28 -23.7088 2.00000 29 -23.7051 2.00000 30 -23.6899 2.00000 31 -23.3914 2.00000 32 -23.3420 2.00000 33 -23.3284 2.00000 34 -23.2995 2.00000 35 -23.2923 2.00000 36 -23.2669 2.00000 37 -23.1904 2.00000 38 -23.1766 2.00000 39 -23.0837 2.00000 40 -23.0774 2.00000 41 -23.0370 2.00000 42 -22.9812 2.00000 43 -22.9232 2.00000 44 -22.9110 2.00000 45 -22.8529 2.00000 46 -22.7876 2.00000 47 -22.7808 2.00000 48 -22.7653 2.00000 49 -22.7587 2.00000 50 -22.4163 2.00000 51 -21.4675 2.00000 52 -21.4565 2.00000 53 -21.3983 2.00000 54 -21.3915 2.00000 55 -21.3484 2.00000 56 -21.3393 2.00000 57 -21.3185 2.00000 58 -21.2961 2.00000 59 -21.2756 2.00000 60 -21.2595 2.00000 61 -21.2417 2.00000 62 -21.2299 2.00000 63 -18.0128 2.00000 64 -17.9093 2.00000 65 -17.8412 2.00000 66 -17.7922 2.00000 67 -17.7771 2.00000 68 -17.6842 2.00000 69 -17.6702 2.00000 70 -17.3101 2.00000 71 -17.2405 2.00000 72 -17.1811 2.00000 73 -17.1496 2.00000 74 -16.8340 2.00000 75 -16.7888 2.00000 76 -16.7673 2.00000 77 -16.7418 2.00000 78 -16.7271 2.00000 79 -16.7185 2.00000 80 -16.6524 2.00000 81 -16.6508 2.00000 82 -16.5428 2.00000 83 -16.1638 2.00000 84 -16.1547 2.00000 85 -16.0882 2.00000 86 -16.0658 2.00000 87 -16.0516 2.00000 88 -16.0322 2.00000 89 -15.9023 2.00000 90 -15.8851 2.00000 91 -15.8631 2.00000 92 -15.8565 2.00000 93 -15.8429 2.00000 94 -15.8377 2.00000 95 -13.4661 2.00000 96 -13.3106 2.00000 97 -13.2021 2.00000 98 -13.1190 2.00000 99 -13.0006 2.00000 100 -12.8325 2.00000 101 -12.6583 2.00000 102 -12.5588 2.00000 103 -12.4170 2.00000 104 -12.3672 2.00000 105 -12.2453 2.00000 106 -12.2365 2.00000 107 -12.1615 2.00000 108 -12.0386 2.00000 109 -11.8461 2.00000 110 -11.8328 2.00000 111 -11.7246 2.00000 112 -11.6523 2.00000 113 -11.6506 2.00000 114 -11.5963 2.00000 115 -11.5371 2.00000 116 -11.3532 2.00000 117 -11.3144 2.00000 118 -11.1795 2.00000 119 -11.0879 2.00000 120 -11.0212 2.00000 121 -10.9571 2.00000 122 -10.9476 2.00000 123 -10.8827 2.00000 124 -10.8357 2.00000 125 -10.7491 2.00000 126 -10.7458 2.00000 127 -10.7018 2.00000 128 -10.6564 2.00000 129 -10.5991 2.00000 130 -10.5935 2.00000 131 -10.4960 2.00000 132 -10.4155 2.00000 133 -10.3963 2.00000 134 -10.2218 2.00000 135 -10.1872 2.00000 136 -10.1061 2.00000 137 -10.0911 2.00000 138 -10.0614 2.00000 139 -9.9696 2.00000 140 -9.9561 2.00000 141 -9.7013 2.00000 142 -9.6614 2.00000 143 -9.5213 2.00000 144 -9.4329 2.00000 145 -9.3670 2.00000 146 -9.3662 2.00000 147 -9.3601 2.00000 148 -9.2689 2.00000 149 -9.2257 2.00000 150 -8.9717 2.00000 151 -8.9588 2.00000 152 -8.8971 2.00000 153 -8.8836 2.00000 154 -8.6912 2.00000 155 -8.4064 2.00000 156 -8.3698 2.00000 157 -8.3600 2.00000 158 -8.3135 2.00000 159 -8.2126 2.00000 160 -8.1519 2.00000 161 -8.0403 2.00000 162 -8.0032 2.00000 163 -7.9573 2.00000 164 -7.8911 2.00000 165 -7.8871 2.00000 166 -7.8339 2.00000 167 -7.8088 2.00000 168 -7.7733 2.00000 169 -7.7341 2.00000 170 -7.6563 2.00000 171 -7.6491 2.00000 172 -7.5815 2.00000 173 -7.5039 2.00000 174 -7.4586 2.00000 175 -7.4515 2.00000 176 -7.3399 2.00000 177 -7.3280 2.00000 178 -7.2898 2.00000 179 -7.2882 2.00000 180 -7.2507 2.00000 181 -7.2201 2.00000 182 -7.2111 2.00000 183 -7.1780 2.00000 184 -7.1090 2.00000 185 -7.0858 2.00000 186 -7.0722 2.00000 187 -6.9981 2.00000 188 -6.9779 2.00000 189 -6.9334 2.00000 190 -6.9160 2.00000 191 -6.9086 2.00000 192 -6.8449 2.00000 193 -6.7697 2.00000 194 -6.7247 2.00000 195 -6.7007 2.00000 196 -6.6643 2.00000 197 -6.6294 2.00000 198 -6.5575 2.00000 199 -6.4427 2.00000 200 -6.4247 2.00000 201 -6.4158 2.00000 202 -6.3510 2.00000 203 -6.2347 2.00000 204 -6.2341 2.00000 205 -6.2149 2.00000 206 -6.1334 2.00000 207 -6.1315 2.00000 208 -6.0974 2.00000 209 -6.0852 2.00000 210 -6.0733 2.00000 211 -6.0510 2.00000 212 -6.0337 2.00000 213 -6.0261 2.00000 214 -6.0107 2.00000 215 -6.0065 2.00000 216 -5.9856 2.00000 217 -5.9597 2.00000 218 -5.9440 2.00000 219 -5.9291 2.00000 220 -5.8951 2.00000 221 -5.8912 2.00000 222 -5.8795 2.00000 223 -5.8271 2.00000 224 -5.8221 2.00000 225 -5.7938 2.00000 226 -5.7815 2.00000 227 -5.7735 2.00000 228 -5.7288 2.00000 229 -5.7100 2.00000 230 -5.6840 2.00000 231 -5.6577 2.00000 232 -5.6450 2.00000 233 -5.6271 2.00000 234 -5.5297 2.00000 235 -5.5032 2.00000 236 -5.4724 2.00000 237 -5.3899 2.00000 238 -5.3125 2.00000 239 -5.2844 2.00000 240 -5.2559 2.00000 241 -5.2013 2.00000 242 -5.1708 2.00000 243 -5.1436 2.00000 244 -5.1435 2.00000 245 -5.1252 2.00000 246 -5.0939 2.00000 247 -5.0877 2.00000 248 -5.0776 2.00000 249 -5.0542 2.00000 250 -5.0355 2.00000 251 -5.0204 2.00000 252 -5.0108 2.00000 253 -4.9864 2.00000 254 -4.9827 2.00000 255 -4.9592 2.00000 256 -4.9098 2.00000 257 -4.8837 2.00000 258 -4.8337 2.00000 259 -4.8093 2.00000 260 -4.8044 2.00000 261 -4.7862 2.00000 262 -4.7462 2.00000 263 -4.7304 2.00000 264 -4.7112 2.00000 265 -4.6877 2.00000 266 -4.5793 2.00000 267 -4.4696 2.00000 268 -4.3678 2.00000 269 -3.8783 2.00000 270 -3.7056 2.00000 271 -3.6109 2.00000 272 -3.4696 2.00000 273 -3.1219 2.00000 274 -3.0688 2.00000 275 -3.0656 2.00000 276 -3.0393 2.00000 277 -3.0288 2.00000 278 -2.9493 2.00000 279 -2.9185 2.00000 280 -2.9026 2.00000 281 -0.5689 0.00000 282 0.2166 0.00000 283 0.2525 0.00000 284 0.7013 0.00000 285 1.1249 0.00000 286 1.1677 0.00000 287 1.1963 0.00000 288 1.3537 0.00000 289 1.4623 0.00000 290 1.5507 0.00000 291 1.7187 0.00000 292 1.7497 0.00000 293 1.8081 0.00000 294 1.8538 0.00000 295 1.9721 0.00000 296 2.0322 0.00000 297 2.0801 0.00000 298 2.1829 0.00000 299 2.2321 0.00000 300 2.2480 0.00000 301 2.3360 0.00000 302 2.3801 0.00000 303 2.4383 0.00000 304 2.4654 0.00000 305 2.5711 0.00000 306 2.6297 0.00000 307 2.7031 0.00000 308 2.7781 0.00000 309 2.7894 0.00000 310 2.8080 0.00000 311 2.8487 0.00000 312 2.8608 0.00000 313 2.9075 0.00000 314 2.9643 0.00000 315 3.0448 0.00000 316 3.0564 0.00000 317 3.1354 0.00000 318 3.1583 0.00000 319 3.1683 0.00000 320 3.1981 0.00000 321 3.2813 0.00000 322 3.2839 0.00000 323 3.3346 0.00000 324 3.3722 0.00000 325 3.4273 0.00000 326 3.4288 0.00000 327 3.4950 0.00000 328 3.4999 0.00000 329 3.5580 0.00000 330 3.5615 0.00000 331 3.6117 0.00000 332 3.6614 0.00000 333 3.6649 0.00000 334 3.7111 0.00000 335 3.7239 0.00000 336 3.7439 0.00000 337 3.7819 0.00000 338 3.8161 0.00000 339 3.8683 0.00000 340 3.8909 0.00000 341 3.9169 0.00000 342 3.9340 0.00000 343 3.9889 0.00000 344 4.0115 0.00000 345 4.0262 0.00000 346 4.0483 0.00000 347 4.0543 0.00000 348 4.0895 0.00000 349 4.1119 0.00000 350 4.1266 0.00000 351 4.1799 0.00000 352 4.1805 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7991 2.00000 2 -33.3052 2.00000 3 -33.2241 2.00000 4 -33.2241 2.00000 5 -32.6372 2.00000 6 -32.5512 2.00000 7 -32.3405 2.00000 8 -32.3401 2.00000 9 -27.4982 2.00000 10 -27.4907 2.00000 11 -27.1222 2.00000 12 -27.1148 2.00000 13 -25.5445 2.00000 14 -25.5381 2.00000 15 -25.4573 2.00000 16 -25.4517 2.00000 17 -25.0021 2.00000 18 -25.0001 2.00000 19 -24.7978 2.00000 20 -24.7950 2.00000 21 -24.7636 2.00000 22 -24.7617 2.00000 23 -24.5289 2.00000 24 -24.5271 2.00000 25 -24.2452 2.00000 26 -24.0951 2.00000 27 -23.7356 2.00000 28 -23.7078 2.00000 29 -23.7077 2.00000 30 -23.6922 2.00000 31 -23.3907 2.00000 32 -23.3407 2.00000 33 -23.3258 2.00000 34 -23.3001 2.00000 35 -23.2911 2.00000 36 -23.2671 2.00000 37 -23.1907 2.00000 38 -23.1769 2.00000 39 -23.0813 2.00000 40 -23.0761 2.00000 41 -23.0367 2.00000 42 -22.9822 2.00000 43 -22.9260 2.00000 44 -22.9131 2.00000 45 -22.8528 2.00000 46 -22.7871 2.00000 47 -22.7802 2.00000 48 -22.7662 2.00000 49 -22.7596 2.00000 50 -22.4163 2.00000 51 -21.4640 2.00000 52 -21.4530 2.00000 53 -21.3848 2.00000 54 -21.3819 2.00000 55 -21.3558 2.00000 56 -21.3438 2.00000 57 -21.3268 2.00000 58 -21.3030 2.00000 59 -21.2768 2.00000 60 -21.2611 2.00000 61 -21.2420 2.00000 62 -21.2302 2.00000 63 -18.0162 2.00000 64 -17.9093 2.00000 65 -17.8413 2.00000 66 -17.7855 2.00000 67 -17.7776 2.00000 68 -17.6931 2.00000 69 -17.6783 2.00000 70 -17.3096 2.00000 71 -17.2402 2.00000 72 -17.1512 2.00000 73 -17.1468 2.00000 74 -16.8340 2.00000 75 -16.7885 2.00000 76 -16.7673 2.00000 77 -16.7411 2.00000 78 -16.7273 2.00000 79 -16.7201 2.00000 80 -16.6512 2.00000 81 -16.6502 2.00000 82 -16.5634 2.00000 83 -16.1628 2.00000 84 -16.1555 2.00000 85 -16.0884 2.00000 86 -16.0673 2.00000 87 -16.0523 2.00000 88 -16.0321 2.00000 89 -15.9015 2.00000 90 -15.8855 2.00000 91 -15.8630 2.00000 92 -15.8547 2.00000 93 -15.8435 2.00000 94 -15.8378 2.00000 95 -13.4167 2.00000 96 -13.2607 2.00000 97 -13.1908 2.00000 98 -13.1243 2.00000 99 -13.0601 2.00000 100 -12.9166 2.00000 101 -12.6547 2.00000 102 -12.5586 2.00000 103 -12.4139 2.00000 104 -12.3652 2.00000 105 -12.2455 2.00000 106 -12.2356 2.00000 107 -12.1624 2.00000 108 -12.0362 2.00000 109 -11.8656 2.00000 110 -11.8622 2.00000 111 -11.7422 2.00000 112 -11.6464 2.00000 113 -11.6181 2.00000 114 -11.5256 2.00000 115 -11.5215 2.00000 116 -11.3481 2.00000 117 -11.3231 2.00000 118 -11.2028 2.00000 119 -11.0965 2.00000 120 -11.0580 2.00000 121 -10.9253 2.00000 122 -10.8943 2.00000 123 -10.8868 2.00000 124 -10.8377 2.00000 125 -10.7993 2.00000 126 -10.7969 2.00000 127 -10.7390 2.00000 128 -10.6596 2.00000 129 -10.5898 2.00000 130 -10.5693 2.00000 131 -10.4311 2.00000 132 -10.4307 2.00000 133 -10.3767 2.00000 134 -10.1930 2.00000 135 -10.1776 2.00000 136 -10.0989 2.00000 137 -10.0967 2.00000 138 -10.0653 2.00000 139 -9.9837 2.00000 140 -9.9515 2.00000 141 -9.7206 2.00000 142 -9.6832 2.00000 143 -9.5334 2.00000 144 -9.4373 2.00000 145 -9.4028 2.00000 146 -9.3665 2.00000 147 -9.3004 2.00000 148 -9.2665 2.00000 149 -9.1141 2.00000 150 -9.0390 2.00000 151 -8.9634 2.00000 152 -8.9348 2.00000 153 -8.8836 2.00000 154 -8.6662 2.00000 155 -8.4554 2.00000 156 -8.4077 2.00000 157 -8.3722 2.00000 158 -8.2894 2.00000 159 -8.2053 2.00000 160 -8.1462 2.00000 161 -7.9885 2.00000 162 -7.9824 2.00000 163 -7.9493 2.00000 164 -7.9410 2.00000 165 -7.9087 2.00000 166 -7.8373 2.00000 167 -7.7752 2.00000 168 -7.7671 2.00000 169 -7.7297 2.00000 170 -7.6421 2.00000 171 -7.6309 2.00000 172 -7.5695 2.00000 173 -7.5023 2.00000 174 -7.4816 2.00000 175 -7.4744 2.00000 176 -7.4169 2.00000 177 -7.3993 2.00000 178 -7.2849 2.00000 179 -7.2293 2.00000 180 -7.2131 2.00000 181 -7.1836 2.00000 182 -7.1691 2.00000 183 -7.1192 2.00000 184 -7.0895 2.00000 185 -7.0736 2.00000 186 -7.0446 2.00000 187 -7.0269 2.00000 188 -6.9502 2.00000 189 -6.9468 2.00000 190 -6.9025 2.00000 191 -6.9019 2.00000 192 -6.8255 2.00000 193 -6.8230 2.00000 194 -6.7349 2.00000 195 -6.7319 2.00000 196 -6.7118 2.00000 197 -6.6704 2.00000 198 -6.5559 2.00000 199 -6.4593 2.00000 200 -6.3948 2.00000 201 -6.3430 2.00000 202 -6.3185 2.00000 203 -6.2668 2.00000 204 -6.2355 2.00000 205 -6.1998 2.00000 206 -6.1524 2.00000 207 -6.1224 2.00000 208 -6.1001 2.00000 209 -6.0618 2.00000 210 -6.0443 2.00000 211 -6.0411 2.00000 212 -6.0401 2.00000 213 -6.0274 2.00000 214 -6.0120 2.00000 215 -6.0024 2.00000 216 -5.9906 2.00000 217 -5.9719 2.00000 218 -5.9694 2.00000 219 -5.9425 2.00000 220 -5.9224 2.00000 221 -5.8749 2.00000 222 -5.8591 2.00000 223 -5.8572 2.00000 224 -5.8215 2.00000 225 -5.7977 2.00000 226 -5.7765 2.00000 227 -5.7691 2.00000 228 -5.7640 2.00000 229 -5.7271 2.00000 230 -5.6914 2.00000 231 -5.6729 2.00000 232 -5.6513 2.00000 233 -5.6027 2.00000 234 -5.4879 2.00000 235 -5.4693 2.00000 236 -5.4683 2.00000 237 -5.3782 2.00000 238 -5.3345 2.00000 239 -5.2759 2.00000 240 -5.2683 2.00000 241 -5.1782 2.00000 242 -5.1677 2.00000 243 -5.1633 2.00000 244 -5.1506 2.00000 245 -5.1458 2.00000 246 -5.1152 2.00000 247 -5.1110 2.00000 248 -5.1015 2.00000 249 -5.0771 2.00000 250 -5.0453 2.00000 251 -5.0370 2.00000 252 -5.0100 2.00000 253 -5.0004 2.00000 254 -4.9602 2.00000 255 -4.9010 2.00000 256 -4.9010 2.00000 257 -4.8903 2.00000 258 -4.8733 2.00000 259 -4.8168 2.00000 260 -4.8144 2.00000 261 -4.7987 2.00000 262 -4.7466 2.00000 263 -4.7460 2.00000 264 -4.7119 2.00000 265 -4.6929 2.00000 266 -4.5786 2.00000 267 -4.4698 2.00000 268 -4.3701 2.00000 269 -3.8210 2.00000 270 -3.6613 2.00000 271 -3.6548 2.00000 272 -3.5204 2.00000 273 -3.1256 2.00000 274 -3.0772 2.00000 275 -3.0610 2.00000 276 -3.0467 2.00000 277 -2.9996 2.00000 278 -2.9379 2.00000 279 -2.9339 2.00000 280 -2.9164 2.00000 281 -0.0769 0.00000 282 -0.0429 0.00000 283 0.5440 0.00000 284 0.7095 0.00000 285 0.7416 0.00000 286 0.9010 0.00000 287 0.9371 0.00000 288 1.2241 0.00000 289 1.6038 0.00000 290 1.7048 0.00000 291 1.7197 0.00000 292 1.7742 0.00000 293 1.8619 0.00000 294 1.8803 0.00000 295 1.9671 0.00000 296 2.0699 0.00000 297 2.1090 0.00000 298 2.1389 0.00000 299 2.2195 0.00000 300 2.3454 0.00000 301 2.3743 0.00000 302 2.4225 0.00000 303 2.5115 0.00000 304 2.5347 0.00000 305 2.5887 0.00000 306 2.6370 0.00000 307 2.6796 0.00000 308 2.6817 0.00000 309 2.7640 0.00000 310 2.7917 0.00000 311 2.8278 0.00000 312 2.8923 0.00000 313 2.9080 0.00000 314 2.9962 0.00000 315 3.0249 0.00000 316 3.1053 0.00000 317 3.1618 0.00000 318 3.1702 0.00000 319 3.2158 0.00000 320 3.2253 0.00000 321 3.2405 0.00000 322 3.2664 0.00000 323 3.2716 0.00000 324 3.3577 0.00000 325 3.3845 0.00000 326 3.4138 0.00000 327 3.4483 0.00000 328 3.4674 0.00000 329 3.5382 0.00000 330 3.5762 0.00000 331 3.6058 0.00000 332 3.6505 0.00000 333 3.6727 0.00000 334 3.7267 0.00000 335 3.7499 0.00000 336 3.7536 0.00000 337 3.7693 0.00000 338 3.7983 0.00000 339 3.8034 0.00000 340 3.8184 0.00000 341 3.8672 0.00000 342 3.8905 0.00000 343 3.9101 0.00000 344 3.9169 0.00000 345 3.9610 0.00000 346 4.0443 0.00000 347 4.0443 0.00000 348 4.0935 0.00000 349 4.1041 0.00000 350 4.1211 0.00000 351 4.1541 0.00000 352 4.1655 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.095 -0.000 0.001 -0.001 -0.000 0.001 -0.001 -1.095 -1.336 -0.000 0.003 -0.002 -0.000 0.003 -0.002 -0.000 -0.000 -18.262 0.000 0.000 -17.963 0.000 0.000 0.001 0.003 0.000 -18.267 0.007 0.000 -17.967 0.007 -0.001 -0.002 0.000 0.007 -18.259 0.000 0.007 -17.960 -0.000 -0.000 -17.963 0.000 0.000 -17.661 0.000 0.000 0.001 0.003 0.000 -17.967 0.007 0.000 -17.666 0.006 -0.001 -0.002 0.000 0.007 -17.960 0.000 0.006 -17.659 0.000 0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 0.000 0.000 0.002 -0.000 -0.000 0.002 -0.000 -0.000 -0.003 -0.001 0.000 0.003 0.001 0.000 0.003 0.001 0.005 0.001 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.022 0.000 -0.048 0.023 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.197 0.000 -0.225 0.097 0.000 0.191 -0.082 0.000 0.000 -0.008 0.007 0.001 0.000 0.000 3.126 0.000 0.000 -1.118 0.000 0.000 0.058 -0.035 0.000 0.000 0.000 0.047 -0.225 0.000 2.642 0.359 0.000 -0.692 -0.288 0.000 0.000 -0.043 0.007 0.006 -0.022 0.097 0.000 0.359 3.161 0.000 -0.288 -1.131 0.000 0.000 -0.015 -0.025 -0.026 0.000 0.000 -1.118 0.000 0.000 1.120 0.000 0.000 -0.050 0.028 0.000 0.000 0.000 -0.048 0.191 0.000 -0.692 -0.288 0.000 0.749 0.220 0.000 0.000 0.034 -0.005 -0.005 0.023 -0.082 0.000 -0.288 -1.131 0.000 0.220 1.111 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.058 0.000 0.000 -0.050 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.035 0.000 0.000 0.028 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.043 -0.015 0.000 0.034 0.012 0.000 0.000 0.005 -0.001 -0.000 -0.004 0.007 0.000 0.007 -0.025 0.000 -0.005 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.006 -0.026 0.000 -0.005 0.025 0.000 0.000 -0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130418 Edisp (eV): -9.53647 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127586.51645126859.51667************ 0.00000 -0.00000 700.00251 Hartree136585.73779136550.63888************ 0.00000 -0.00000 438.31016 E(xc) -2505.51932 -2509.36869 -2506.57148 0.00000 0.00000 2.11772 Local ************************255010.48732 -0.00000 -0.00000 -1090.89319 n-local -683.08667 -691.71210 -680.65966 -0.00000 -0.00000 -2.86938 augment 154.23045 169.93663 156.16736 -0.00000 -0.00000 -2.49664 Kinetic 10153.13123 10373.07655 10182.07635 0.00000 0.00000 -44.44424 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.70807 -11.24004 -8.36472 0.00000 -0.00000 0.42580 ------------------------------------------------------------------------------------- Total -5.56285 -5.86818 -3.66450 0.00000 0.00000 0.15274 in kB -2.31253 -2.43946 -1.52337 0.00000 0.00000 0.06350 external pressure = -2.09 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.611E+02 -.343E-11 0.133E+04 0.605E+02 0.114E-12 -.133E+04 0.629E+00 0.000E+00 -.135E+01 0.145E-02 0.134E-11 0.228E-02 -.479E+02 -.425E-13 0.869E+03 0.475E+02 0.361E-12 -.866E+03 0.423E+00 0.000E+00 -.318E+01 -.828E-03 0.287E-11 -.815E-04 0.886E+02 -.631E+02 0.676E+03 -.888E+02 0.627E+02 -.673E+03 0.111E+00 0.332E+00 -.247E+01 0.879E-03 -.179E-02 -.145E-02 0.886E+02 0.631E+02 0.676E+03 -.888E+02 -.627E+02 -.673E+03 0.111E+00 -.332E+00 -.247E+01 0.879E-03 0.179E-02 -.145E-02 -.869E+02 -.428E-11 0.775E+03 0.865E+02 -.127E-12 -.774E+03 0.377E+00 0.000E+00 -.630E+00 0.524E-03 -.134E-11 -.168E-02 -.597E+02 0.198E-11 0.135E+04 0.584E+02 -.702E-13 -.134E+04 0.128E+01 0.000E+00 -.251E+01 -.124E-02 -.826E-12 -.589E-03 -.590E+01 -.478E+02 0.135E+04 0.702E+01 0.483E+02 -.135E+04 -.102E+01 -.404E+00 -.304E+01 -.179E-02 0.349E-03 0.193E-02 -.590E+01 0.478E+02 0.135E+04 0.702E+01 -.483E+02 -.135E+04 -.102E+01 0.404E+00 -.304E+01 -.179E-02 -.349E-03 0.193E-02 -.575E+01 0.216E+02 0.231E+03 0.541E+01 -.209E+02 -.230E+03 0.348E+00 -.649E+00 -.109E+01 0.335E-03 -.444E-03 0.922E-04 -.575E+01 -.216E+02 0.231E+03 0.541E+01 0.209E+02 -.230E+03 0.348E+00 0.649E+00 -.109E+01 0.335E-03 0.444E-03 0.922E-04 -.133E+02 0.646E+01 -.129E+03 0.133E+02 -.588E+01 0.131E+03 0.664E-01 -.575E+00 -.195E+01 -.543E-03 -.591E-03 -.103E-02 -.133E+02 -.646E+01 -.129E+03 0.133E+02 0.588E+01 0.131E+03 0.664E-01 0.575E+00 -.195E+01 -.543E-03 0.591E-03 -.103E-02 0.105E+02 0.127E-12 -.153E+03 -.108E+02 0.134E-11 0.155E+03 0.338E+00 0.000E+00 -.149E+01 0.348E-03 -.442E-12 0.644E-04 0.476E+01 -.808E-12 -.138E+03 -.452E+01 0.288E-12 0.139E+03 -.246E+00 0.000E+00 -.132E+01 -.753E-03 0.381E-12 0.277E-04 -.930E+00 0.181E+02 -.152E+03 0.614E+00 -.181E+02 0.154E+03 0.328E+00 -.725E-01 -.188E+01 0.191E-03 -.385E-03 -.256E-03 -.930E+00 -.181E+02 -.152E+03 0.614E+00 0.181E+02 0.154E+03 0.328E+00 0.725E-01 -.188E+01 0.191E-03 0.385E-03 -.256E-03 0.586E+01 0.269E+02 0.798E+02 -.614E+01 -.289E+02 -.757E+02 0.273E+00 0.199E+01 -.417E+01 0.272E-02 -.494E-02 0.206E-03 0.586E+01 -.269E+02 0.798E+02 -.614E+01 0.289E+02 -.757E+02 0.273E+00 -.199E+01 -.417E+01 0.272E-02 0.494E-02 0.206E-03 -.238E+01 0.125E+02 0.105E+03 0.372E+01 -.131E+02 -.104E+03 -.131E+01 0.590E+00 -.516E+00 -.410E-02 -.135E-02 -.287E-02 -.238E+01 -.125E+02 0.105E+03 0.372E+01 0.131E+02 -.104E+03 -.131E+01 -.590E+00 -.516E+00 -.410E-02 0.135E-02 -.287E-02 0.216E+02 0.431E+02 -.860E+03 -.198E+02 -.436E+02 0.867E+03 -.178E+01 0.497E+00 -.683E+01 0.144E-02 0.989E-03 -.169E-03 0.216E+02 -.431E+02 -.860E+03 -.198E+02 0.436E+02 0.867E+03 -.178E+01 -.497E+00 -.683E+01 0.144E-02 -.989E-03 -.169E-03 -.684E+01 0.150E+02 -.847E+03 0.762E+01 -.137E+02 0.855E+03 -.798E+00 -.129E+01 -.767E+01 0.893E-04 -.309E-02 -.192E-02 -.684E+01 -.150E+02 -.847E+03 0.762E+01 0.137E+02 0.855E+03 -.798E+00 0.129E+01 -.767E+01 0.893E-04 0.309E-02 -.192E-02 0.126E+02 -.106E-11 0.864E+03 -.125E+02 0.193E-12 -.864E+03 -.160E+00 0.000E+00 0.129E+00 -.621E-03 0.124E-11 0.124E-02 -.672E+02 0.735E-11 0.290E+03 0.674E+02 0.445E-12 -.289E+03 -.194E+00 0.000E+00 -.761E+00 0.163E-02 0.418E-11 -.114E-02 -.487E+02 -.543E+02 0.622E+03 0.491E+02 0.546E+02 -.621E+03 -.336E+00 -.248E+00 -.696E+00 -.172E-02 -.107E-02 -.795E-03 -.487E+02 0.543E+02 0.622E+03 0.491E+02 -.546E+02 -.621E+03 -.336E+00 0.248E+00 -.696E+00 -.172E-02 0.107E-02 -.795E-03 0.143E+02 0.615E-12 0.100E+04 -.138E+02 -.711E-13 -.100E+04 -.597E+00 0.000E+00 0.570E+00 0.103E-02 0.906E-13 -.116E-02 0.270E+02 -.728E-12 0.110E+04 -.275E+02 -.533E-13 -.110E+04 0.561E+00 0.000E+00 0.629E+00 -.117E-03 0.665E-12 0.160E-03 0.480E+02 -.350E+02 0.110E+04 -.485E+02 0.354E+02 -.110E+04 0.521E+00 -.403E+00 0.103E+01 0.539E-03 -.617E-03 0.970E-03 0.480E+02 0.350E+02 0.110E+04 -.485E+02 -.354E+02 -.110E+04 0.521E+00 0.403E+00 0.103E+01 0.539E-03 0.617E-03 0.970E-03 -.137E+03 -.148E+03 -.144E+03 0.163E+03 0.178E+03 0.162E+03 -.251E+02 -.297E+02 -.179E+02 0.662E-04 -.142E-03 -.715E-03 -.137E+03 0.148E+03 -.144E+03 0.163E+03 -.178E+03 0.162E+03 -.251E+02 0.297E+02 -.179E+02 0.662E-04 0.142E-03 -.715E-03 -.128E+03 0.247E+03 -.258E+02 0.154E+03 -.283E+03 0.315E+02 -.268E+02 0.360E+02 -.575E+01 0.269E-02 -.346E-02 -.121E-02 -.128E+03 -.247E+03 -.258E+02 0.154E+03 0.283E+03 0.315E+02 -.268E+02 -.360E+02 -.575E+01 0.269E-02 0.346E-02 -.121E-02 0.237E+03 0.609E+02 -.131E+03 -.280E+03 -.672E+02 0.147E+03 0.426E+02 0.634E+01 -.163E+02 0.161E-02 -.120E-02 -.174E-02 0.237E+03 -.609E+02 -.131E+03 -.280E+03 0.672E+02 0.147E+03 0.426E+02 -.634E+01 -.163E+02 0.161E-02 0.120E-02 -.174E-02 -.926E+02 -.198E+03 -.857E+02 0.107E+03 0.236E+03 0.975E+02 -.145E+02 -.380E+02 -.118E+02 0.481E-03 -.206E-02 -.103E-02 -.926E+02 0.198E+03 -.857E+02 0.107E+03 -.236E+03 0.975E+02 -.145E+02 0.380E+02 -.118E+02 0.481E-03 0.206E-02 -.103E-02 -.666E+02 0.216E+03 -.698E+02 0.751E+02 -.256E+03 0.817E+02 -.850E+01 0.398E+02 -.119E+02 -.748E-03 -.280E-02 0.124E-02 -.666E+02 -.216E+03 -.698E+02 0.751E+02 0.256E+03 0.817E+02 -.850E+01 -.398E+02 -.119E+02 -.748E-03 0.280E-02 0.124E-02 0.204E+03 -.307E+02 0.871E+01 -.242E+03 0.417E+02 -.167E+01 0.377E+02 -.109E+02 -.707E+01 -.616E-02 -.144E-03 0.167E-03 0.204E+03 0.307E+02 0.871E+01 -.242E+03 -.417E+02 -.167E+01 0.377E+02 0.109E+02 -.707E+01 -.616E-02 0.144E-03 0.167E-03 0.157E+02 -.201E+02 0.612E+03 -.211E+02 0.307E+02 -.645E+03 0.536E+01 -.106E+02 0.328E+02 0.233E-02 -.152E-02 0.592E-03 0.157E+02 0.201E+02 0.612E+03 -.211E+02 -.307E+02 -.645E+03 0.536E+01 0.106E+02 0.328E+02 0.233E-02 0.152E-02 0.592E-03 -.668E+02 0.192E+02 0.651E+03 0.746E+02 -.184E+02 -.692E+03 -.787E+01 -.798E+00 0.413E+02 -.585E-03 -.444E-03 -.421E-02 -.668E+02 -.192E+02 0.651E+03 0.746E+02 0.184E+02 -.692E+03 -.787E+01 0.798E+00 0.413E+02 -.585E-03 0.444E-03 -.421E-02 0.131E+03 0.246E-11 -.163E+03 -.943E+02 0.116E-11 0.179E+03 -.362E+02 0.000E+00 -.163E+02 -.343E-03 0.150E-11 -.292E-03 -.373E+02 0.464E+02 0.626E+03 0.593E+02 -.287E+02 -.632E+03 -.221E+02 -.177E+02 0.550E+01 0.119E-02 0.230E-02 0.214E-02 -.373E+02 -.464E+02 0.626E+03 0.593E+02 0.287E+02 -.632E+03 -.221E+02 0.177E+02 0.550E+01 0.119E-02 -.230E-02 0.214E-02 -.186E+03 -.113E+03 -.220E+03 0.209E+03 0.111E+03 0.257E+03 -.223E+02 0.227E+01 -.368E+02 -.219E-02 -.311E-02 -.146E-02 -.186E+03 0.113E+03 -.220E+03 0.209E+03 -.111E+03 0.257E+03 -.223E+02 -.227E+01 -.368E+02 -.219E-02 0.311E-02 -.146E-02 -.230E+02 0.156E+03 -.299E+03 -.489E+01 -.148E+03 0.325E+03 0.279E+02 -.843E+01 -.259E+02 0.268E-02 0.243E-02 -.469E-02 -.230E+02 -.156E+03 -.299E+03 -.489E+01 0.148E+03 0.325E+03 0.279E+02 0.843E+01 -.259E+02 0.268E-02 -.243E-02 -.469E-02 0.475E+02 0.675E+02 0.542E+03 -.571E+02 -.425E+02 -.558E+03 0.961E+01 -.250E+02 0.162E+02 -.119E-02 0.272E-03 0.101E-02 0.475E+02 -.675E+02 0.542E+03 -.571E+02 0.425E+02 -.558E+03 0.961E+01 0.250E+02 0.162E+02 -.119E-02 -.272E-03 0.101E-02 0.739E+02 -.250E+03 -.654E+03 -.846E+02 0.285E+03 0.643E+03 0.108E+02 -.348E+02 0.112E+02 -.242E-02 -.303E-02 0.212E-03 0.739E+02 0.250E+03 -.654E+03 -.846E+02 -.285E+03 0.643E+03 0.108E+02 0.348E+02 0.112E+02 -.242E-02 0.303E-02 0.212E-03 0.133E+03 0.288E+03 -.747E+03 -.149E+03 -.321E+03 0.740E+03 0.161E+02 0.334E+02 0.636E+01 0.296E-02 0.684E-03 -.228E-02 0.133E+03 -.288E+03 -.747E+03 -.149E+03 0.321E+03 0.740E+03 0.161E+02 -.334E+02 0.636E+01 0.296E-02 -.684E-03 -.228E-02 -.260E+03 0.204E+02 -.650E+03 0.296E+03 -.151E+02 0.637E+03 -.361E+02 -.534E+01 0.138E+02 -.720E-03 0.245E-03 -.196E-02 -.260E+03 -.204E+02 -.650E+03 0.296E+03 0.151E+02 0.637E+03 -.361E+02 0.534E+01 0.138E+02 -.720E-03 -.245E-03 -.196E-02 0.183E+03 -.198E+03 -.726E+03 -.204E+03 0.226E+03 0.718E+03 0.208E+02 -.279E+02 0.813E+01 0.105E-02 0.163E-03 -.334E-03 0.183E+03 0.198E+03 -.726E+03 -.204E+03 -.226E+03 0.718E+03 0.208E+02 0.279E+02 0.813E+01 0.105E-02 -.163E-03 -.334E-03 0.135E+03 0.221E+03 -.660E+03 -.152E+03 -.247E+03 0.649E+03 0.171E+02 0.263E+02 0.113E+02 -.279E-02 -.235E-02 0.351E-03 0.135E+03 -.221E+03 -.660E+03 -.152E+03 0.247E+03 0.649E+03 0.171E+02 -.263E+02 0.113E+02 -.279E-02 0.235E-02 0.351E-03 -.280E+03 0.518E+02 -.747E+03 0.320E+03 -.590E+02 0.742E+03 -.398E+02 0.721E+01 0.520E+01 -.232E-03 -.177E-02 -.561E-03 -.280E+03 -.518E+02 -.747E+03 0.320E+03 0.590E+02 0.742E+03 -.398E+02 -.721E+01 0.520E+01 -.232E-03 0.177E-02 -.561E-03 -.136E+01 0.482E+02 -.125E+04 0.603E+01 -.473E+02 0.131E+04 -.468E+01 -.888E+00 -.531E+02 0.123E-02 0.321E-03 -.646E-03 -.136E+01 -.482E+02 -.125E+04 0.603E+01 0.473E+02 0.131E+04 -.468E+01 0.888E+00 -.531E+02 0.123E-02 -.321E-03 -.646E-03 0.317E+02 0.228E+02 -.125E+04 -.386E+02 -.241E+02 0.130E+04 0.689E+01 0.135E+01 -.536E+02 -.176E-02 -.272E-02 -.183E-02 0.317E+02 -.228E+02 -.125E+04 -.386E+02 0.241E+02 0.130E+04 0.689E+01 -.135E+01 -.536E+02 -.176E-02 0.272E-02 -.183E-02 -.131E+03 -.313E-11 -.605E+03 0.100E+03 0.719E-12 0.586E+03 0.312E+02 0.000E+00 0.185E+02 -.153E-02 0.199E-11 0.997E-04 0.140E+03 0.133E-11 -.260E+03 -.104E+03 0.122E-12 0.269E+03 -.355E+02 0.000E+00 -.857E+01 0.180E-02 -.134E-11 -.144E-03 -.143E+03 -.545E-12 -.571E+03 0.112E+03 0.928E-11 0.561E+03 0.310E+02 0.000E+00 0.102E+02 -.960E-03 -.102E-11 -.162E-02 -.276E+01 -.669E+02 0.901E+03 -.536E+01 0.994E+02 -.907E+03 0.813E+01 -.325E+02 0.559E+01 -.841E-03 0.878E-03 -.258E-04 -.276E+01 0.669E+02 0.901E+03 -.536E+01 -.994E+02 -.907E+03 0.813E+01 0.325E+02 0.559E+01 -.841E-03 -.878E-03 -.258E-04 0.125E+03 -.128E+03 -.576E+03 -.124E+03 0.126E+03 0.538E+03 -.304E+00 0.106E+01 0.383E+02 0.217E-03 -.386E-03 -.394E-03 0.125E+03 0.128E+03 -.576E+03 -.124E+03 -.126E+03 0.538E+03 -.304E+00 -.106E+01 0.383E+02 0.217E-03 0.386E-03 -.394E-03 0.102E+03 0.169E+03 -.537E+03 -.109E+03 -.170E+03 0.502E+03 0.695E+01 0.107E+01 0.357E+02 0.104E-02 -.850E-03 -.171E-02 0.102E+03 -.169E+03 -.537E+03 -.109E+03 0.170E+03 0.502E+03 0.695E+01 -.107E+01 0.357E+02 0.104E-02 0.850E-03 -.171E-02 0.139E+02 0.350E+01 0.867E+03 0.733E+01 0.613E+01 -.843E+03 -.213E+02 -.962E+01 -.236E+02 0.206E-02 0.510E-03 -.538E-03 0.139E+02 -.350E+01 0.867E+03 0.733E+01 -.613E+01 -.843E+03 -.213E+02 0.962E+01 -.236E+02 0.206E-02 -.510E-03 -.538E-03 0.634E+02 -.921E-12 0.278E+03 -.404E+02 -.104E-12 -.245E+03 -.230E+02 0.000E+00 -.322E+02 0.808E-03 -.570E-12 -.134E-02 -.132E+03 -.198E-12 -.942E+03 0.135E+03 0.196E-11 0.902E+03 -.293E+01 0.000E+00 0.400E+02 -.240E-03 0.492E-12 0.172E-02 0.405E+02 0.166E-12 0.891E+02 -.422E+02 0.139E-12 -.974E+02 0.168E+01 0.000E+00 0.832E+01 -.293E-04 0.272E-12 0.157E-03 0.912E+02 -.747E-12 -.884E+02 -.985E+02 0.249E-12 0.929E+02 0.721E+01 0.000E+00 -.448E+01 0.347E-03 0.326E-12 -.174E-03 0.534E+02 0.103E+02 0.149E+03 -.592E+02 -.105E+02 -.153E+03 0.577E+01 0.181E+00 0.378E+01 0.291E-03 0.174E-03 0.340E-03 0.534E+02 -.103E+02 0.149E+03 -.592E+02 0.105E+02 -.153E+03 0.577E+01 -.181E+00 0.378E+01 0.291E-03 -.174E-03 0.340E-03 -.149E+01 0.537E+02 0.306E+02 0.131E+01 -.590E+02 -.254E+02 0.158E+00 0.528E+01 -.518E+01 0.200E-03 0.305E-03 0.763E-04 -.149E+01 -.537E+02 0.306E+02 0.131E+01 0.590E+02 -.254E+02 0.158E+00 -.528E+01 -.518E+01 0.200E-03 -.305E-03 0.763E-04 -.422E+02 -.663E+01 0.732E+02 0.450E+02 0.498E+01 -.808E+02 -.281E+01 0.171E+01 0.754E+01 -.423E-03 -.415E-03 -.278E-04 -.422E+02 0.663E+01 0.732E+02 0.450E+02 -.498E+01 -.808E+02 -.281E+01 -.171E+01 0.754E+01 -.423E-03 0.415E-03 -.278E-04 0.200E+02 -.444E+02 -.175E+02 -.270E+02 0.477E+02 0.169E+02 0.705E+01 -.338E+01 0.559E+00 0.319E-04 -.479E-03 -.124E-03 0.200E+02 0.444E+02 -.175E+02 -.270E+02 -.477E+02 0.169E+02 0.705E+01 0.338E+01 0.559E+00 0.319E-04 0.479E-03 -.124E-03 -.653E+02 0.264E+02 -.609E+02 0.732E+02 -.253E+02 0.624E+02 -.789E+01 -.112E+01 -.154E+01 0.458E-03 0.230E-03 -.568E-03 -.653E+02 -.264E+02 -.609E+02 0.732E+02 0.253E+02 0.624E+02 -.789E+01 0.112E+01 -.154E+01 0.458E-03 -.230E-03 -.568E-03 -.319E+01 0.535E+02 0.515E+02 0.223E+01 -.576E+02 -.586E+02 0.989E+00 0.406E+01 0.714E+01 0.287E-03 0.313E-03 -.375E-03 -.319E+01 -.535E+02 0.515E+02 0.223E+01 0.576E+02 -.586E+02 0.989E+00 -.406E+01 0.714E+01 0.287E-03 -.313E-03 -.375E-03 0.935E+01 0.886E+02 0.979E+02 -.948E+01 -.965E+02 -.993E+02 0.152E+00 0.786E+01 0.131E+01 -.968E-04 0.172E-03 0.178E-03 0.935E+01 -.886E+02 0.979E+02 -.948E+01 0.965E+02 -.993E+02 0.152E+00 -.786E+01 0.131E+01 -.968E-04 -.172E-03 0.178E-03 -.150E+02 0.310E+01 0.133E+02 0.185E+02 -.196E+01 -.727E+01 -.344E+01 -.115E+01 -.604E+01 -.243E-03 -.116E-04 0.270E-03 -.150E+02 -.310E+01 0.133E+02 0.185E+02 0.196E+01 -.727E+01 -.344E+01 0.115E+01 -.604E+01 -.243E-03 0.116E-04 0.270E-03 -.348E+02 -.451E-12 -.220E+03 0.355E+02 0.122E-12 0.228E+03 -.714E+00 0.000E+00 -.850E+01 -.393E-03 0.267E-12 0.158E-04 -.953E+02 0.217E-12 -.589E+02 0.103E+03 0.137E-12 0.555E+02 -.778E+01 0.000E+00 0.350E+01 -.300E-03 0.462E-12 0.641E-04 0.442E+02 -.147E-12 0.530E+02 -.470E+02 -.105E-13 -.606E+02 0.272E+01 0.000E+00 0.764E+01 0.168E-03 -.255E-12 -.208E-03 -.398E+02 -.266E-12 -.180E+03 0.409E+02 0.133E-11 0.187E+03 -.109E+01 0.000E+00 -.699E+01 -.150E-03 -.463E-13 -.134E-03 0.936E+02 0.358E-12 -.115E+03 -.100E+03 -.457E-14 0.120E+03 0.667E+01 0.000E+00 -.521E+01 0.115E-03 -.150E-12 0.183E-04 -.105E+03 0.266E-13 -.516E+02 0.112E+03 0.754E-12 0.478E+02 -.761E+01 0.000E+00 0.377E+01 -.384E-03 -.158E-12 -.637E-04 -.507E+02 0.220E+02 0.970E+02 0.558E+02 -.244E+02 -.932E+02 -.508E+01 0.237E+01 -.378E+01 -.211E-03 0.157E-03 -.356E-04 -.507E+02 -.220E+02 0.970E+02 0.558E+02 0.244E+02 -.932E+02 -.508E+01 -.237E+01 -.378E+01 -.211E-03 -.157E-03 -.356E-04 0.198E+02 0.487E+02 0.193E+03 -.219E+02 -.548E+02 -.197E+03 0.212E+01 0.609E+01 0.401E+01 -.205E-04 0.103E-03 0.247E-04 0.198E+02 -.487E+02 0.193E+03 -.219E+02 0.548E+02 -.197E+03 0.212E+01 -.609E+01 0.401E+01 -.205E-04 -.103E-03 0.247E-04 0.627E+02 -.186E+02 -.168E+03 -.694E+02 0.168E+02 0.173E+03 0.662E+01 0.182E+01 -.453E+01 0.141E-04 -.181E-04 -.565E-04 0.627E+02 0.186E+02 -.168E+03 -.694E+02 -.168E+02 0.173E+03 0.662E+01 -.182E+01 -.453E+01 0.141E-04 0.181E-04 -.565E-04 -.976E+01 -.461E+02 -.162E+03 0.155E+02 0.495E+02 0.166E+03 -.579E+01 -.338E+01 -.376E+01 0.166E-03 0.378E-04 -.745E-04 -.976E+01 0.461E+02 -.162E+03 0.155E+02 -.495E+02 0.166E+03 -.579E+01 0.338E+01 -.376E+01 0.166E-03 -.378E-04 -.745E-04 0.457E+02 0.166E+02 -.187E+03 -.504E+02 -.140E+02 0.193E+03 0.471E+01 -.263E+01 -.614E+01 0.345E-03 -.255E-03 -.309E-03 0.457E+02 -.166E+02 -.187E+03 -.504E+02 0.140E+02 0.193E+03 0.471E+01 0.263E+01 -.614E+01 0.345E-03 0.255E-03 -.309E-03 -.114E+02 0.506E+02 -.135E+03 0.171E+02 -.538E+02 0.137E+03 -.561E+01 0.320E+01 -.232E+01 0.131E-03 -.333E-03 -.141E-03 -.114E+02 -.506E+02 -.135E+03 0.171E+02 0.538E+02 0.137E+03 -.561E+01 -.320E+01 -.232E+01 0.131E-03 0.333E-03 -.141E-03 0.178E+02 0.691E+02 0.167E+03 -.192E+02 -.766E+02 -.169E+03 0.129E+01 0.754E+01 0.164E+01 0.223E-03 0.431E-04 -.110E-03 0.178E+02 -.691E+02 0.167E+03 -.192E+02 0.766E+02 -.169E+03 0.129E+01 -.754E+01 0.164E+01 0.223E-03 -.431E-04 -.110E-03 0.460E+02 -.376E+02 0.198E+03 -.504E+02 0.425E+02 -.203E+03 0.444E+01 -.489E+01 0.435E+01 0.244E-03 0.359E-05 0.428E-04 0.460E+02 0.376E+02 0.198E+03 -.504E+02 -.425E+02 -.203E+03 0.444E+01 0.489E+01 0.435E+01 0.244E-03 -.359E-05 0.428E-04 -.169E+02 -.382E-12 0.147E+03 0.197E+02 -.159E-13 -.153E+03 -.279E+01 0.000E+00 0.678E+01 0.134E-03 -.188E-13 -.294E-03 0.623E+02 -.354E-12 -.208E+03 -.697E+02 0.204E-12 0.212E+03 0.738E+01 0.000E+00 -.417E+01 0.399E-03 0.101E-12 -.653E-04 0.852E+02 -.101E-11 0.525E+02 -.935E+02 -.185E-13 -.531E+02 0.824E+01 0.000E+00 0.562E+00 -.189E-03 -.104E-12 -.230E-03 -.824E+02 -.230E-13 -.207E+03 0.889E+02 0.914E-13 0.212E+03 -.654E+01 0.000E+00 -.543E+01 -.138E-03 0.817E-13 -.785E-04 ----------------------------------------------------------------------------------------------- 0.661E+02 0.577E-10 0.132E+03 -.554E-12 -.108E-12 -.682E-11 -.661E+02 0.000E+00 -.132E+03 -.635E-03 -.125E-10 -.550E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.93014 8.02780 1.58125 0.003511 0.000000 -0.001146 4.45126 8.02780 4.10603 0.001282 0.000000 -0.007713 5.59519 13.18748 4.54842 -0.002059 0.001153 0.004949 5.59519 2.86812 4.54842 -0.002059 -0.001153 0.004949 0.03880 0.00000 4.19930 -0.002451 0.000000 0.005392 3.42095 0.00000 1.33938 0.001338 0.000000 -0.001636 2.87622 4.95334 2.19577 0.004806 0.002466 -0.006375 2.87622 11.10226 2.19577 0.004806 -0.002466 -0.006375 8.88266 12.19053 3.26384 -0.004536 0.005356 0.004021 8.88266 3.86507 3.26384 -0.004536 -0.005356 0.004021 1.39194 12.18202 7.97321 0.005922 0.003146 0.015899 1.39194 3.87358 7.97321 0.005922 -0.003146 0.015899 8.39808 0.00000 8.23307 0.019352 0.000000 -0.003936 3.47009 8.02780 7.99986 0.001666 0.000000 -0.017775 6.14217 11.81099 8.21426 0.022609 -0.005031 0.002661 6.14217 4.24461 8.21426 0.022609 0.005031 0.002661 8.52713 13.36544 6.15307 -0.015424 -0.006194 0.008326 8.52713 2.69016 6.15307 -0.015424 0.006194 0.008326 3.78838 10.75395 5.96267 0.011279 -0.006441 0.003412 3.78838 5.30165 5.96267 0.011279 0.006441 0.003412 8.52321 13.27957 9.89036 -0.009050 0.001978 0.017103 8.52321 2.77603 9.89036 -0.009050 -0.001978 0.017103 3.55121 10.75839 9.82703 0.012556 0.001734 -0.001235 3.55121 5.29721 9.82703 0.012556 -0.001734 -0.001235 1.37028 8.02780 2.80102 0.002743 0.000000 0.000161 7.54358 8.02780 4.89084 -0.000488 0.000000 0.009532 2.77691 14.11781 3.69025 -0.000693 0.000788 0.001798 2.77691 1.93779 3.69025 -0.000693 -0.000788 0.001798 6.45807 0.00000 1.98259 -0.004163 0.000000 0.009434 0.41892 0.00000 1.01762 -0.001229 0.000000 0.003528 5.69189 5.70507 1.18888 -0.000440 -0.003866 -0.000756 5.69189 10.35053 1.18888 -0.000440 0.003866 -0.000756 4.73260 11.69209 6.60892 0.012905 -0.019906 0.000839 4.73260 4.36351 6.60892 0.012905 0.019906 0.000839 9.48292 12.28291 6.43381 0.015893 -0.007247 0.003935 9.48292 3.77269 6.43381 0.015893 0.007247 0.003935 7.18483 13.07629 6.66019 0.003944 -0.005209 -0.015619 7.18483 2.97931 6.66019 0.003944 0.005209 -0.015619 9.04239 14.68594 6.61076 -0.001387 0.002204 -0.007032 9.04239 1.36966 6.61076 -0.001387 -0.002204 -0.007032 3.99698 9.36713 6.43397 0.008002 -0.013096 0.017928 3.99698 6.68847 6.43397 0.008002 0.013096 0.017928 2.37252 11.19799 6.21331 -0.037280 0.024099 -0.014994 2.37252 4.85761 6.21331 -0.037280 -0.024099 -0.014994 8.41633 13.49838 4.62458 0.000435 -0.006889 0.005540 8.41633 2.55722 4.62458 0.000435 0.006889 0.005540 4.03454 10.77255 4.48330 -0.000857 0.022501 -0.037618 4.03454 5.28305 4.48330 -0.000857 -0.022501 -0.037618 1.51387 8.02780 7.09736 -0.008519 0.000000 -0.005901 7.79004 10.51812 3.22367 -0.008240 -0.005347 -0.001415 7.79004 5.53748 3.22367 -0.008240 0.005347 -0.001415 2.09839 14.01449 7.09889 -0.012374 -0.018564 0.001998 2.09839 2.04111 7.09889 -0.012374 0.018564 0.001998 7.27793 10.15155 7.47134 0.013782 -0.004437 0.002293 7.27793 5.90405 7.47134 0.013782 0.004437 0.002293 0.80742 11.00070 4.01172 0.002409 -0.007987 0.007696 0.80742 5.05490 4.01172 0.002409 0.007987 0.007696 2.94543 11.99126 9.19012 0.021619 0.007674 -0.006471 2.94543 4.06434 9.19012 0.021619 -0.007674 -0.006471 7.74512 12.06776 9.41670 0.017797 0.003743 0.007609 7.74512 3.98784 9.41670 0.017797 -0.003743 0.007609 0.23937 13.24907 9.18817 -0.001496 -0.019780 0.012592 0.23937 2.80653 9.18817 -0.001496 0.019780 0.012592 7.77170 14.50744 9.37744 -0.015342 0.004247 0.009301 7.77170 1.54816 9.37744 -0.015342 -0.004247 0.009301 2.83781 9.56790 9.15512 -0.003569 -0.010132 0.013600 2.83781 6.48770 9.15512 -0.003569 0.010132 0.013600 4.98567 10.71618 9.42174 -0.010476 0.009077 -0.011187 4.98567 5.33942 9.42174 -0.010476 -0.009077 -0.011187 8.64908 13.31386 11.32469 0.005626 -0.000924 -0.029960 8.64908 2.74174 11.32469 0.005626 0.000924 -0.029960 3.36622 10.72214 11.25143 -0.009762 0.000818 -0.010817 3.36622 5.33346 11.25143 -0.009762 -0.000818 -0.010817 5.35689 8.02780 8.75122 0.019287 0.000000 -0.021754 6.51917 0.00000 7.33232 -0.001666 0.000000 0.005209 0.75326 0.00000 8.81200 0.008335 0.000000 0.000875 0.59924 2.95702 2.00358 -0.002929 -0.007689 0.006156 0.59924 13.09858 2.00358 -0.002929 0.007689 0.006156 5.28063 13.63878 8.75052 -0.009971 0.010083 0.001300 5.28063 2.41682 8.75052 -0.009971 -0.010083 0.001300 0.40736 10.38498 8.60261 0.005446 -0.003422 0.002460 0.40736 5.67062 8.60261 0.005446 0.003422 0.002460 7.30676 3.10315 2.05197 -0.001538 0.001977 0.007434 7.30676 12.95245 2.05197 -0.001538 -0.001977 0.007434 5.36126 0.00000 4.81177 0.014064 0.000000 -0.007395 1.03129 0.00000 11.39184 -0.023947 0.000000 0.024552 1.29922 8.02780 6.15248 0.005830 0.000000 -0.001626 0.67465 8.02780 7.58712 -0.009241 0.000000 0.027520 6.94319 10.47434 2.67460 0.012472 -0.007608 -0.005634 6.94319 5.58126 2.67460 0.012472 0.007608 -0.005634 7.75310 9.79707 3.91277 0.006943 -0.004024 -0.008430 7.75310 6.25853 3.91277 0.006943 0.004024 -0.008430 2.40711 13.82018 6.19181 -0.002776 0.013932 0.004473 2.40711 2.23542 6.19181 -0.002776 -0.013932 0.004473 1.20896 14.43583 6.99204 -0.000013 0.010621 -0.001678 1.20896 1.61977 6.99204 -0.000013 -0.010621 -0.001678 8.24110 10.27544 7.63084 -0.000898 -0.002123 0.027666 8.24110 5.78016 7.63084 -0.000898 0.002123 0.027666 7.18417 9.67841 6.62372 0.000195 0.000343 0.001019 7.18417 6.37719 6.62372 0.000195 -0.000343 0.001019 0.79421 10.02746 3.85876 -0.000654 -0.004093 -0.005865 0.79421 6.02814 3.85876 -0.000654 0.004093 -0.005865 1.31139 11.14498 4.87871 -0.000219 0.005129 -0.004437 1.31139 4.91062 4.87871 -0.000219 -0.005129 -0.004437 5.45970 8.02780 9.71715 0.003091 0.000000 -0.013850 6.24712 8.02780 8.36834 -0.019828 0.000000 -0.000256 6.17419 0.00000 6.41482 0.002055 0.000000 -0.007909 0.92483 0.00000 9.80484 -0.027583 0.000000 0.009736 5.74222 0.00000 7.91550 -0.002729 0.000000 0.005439 1.62282 0.00000 8.38603 0.000629 0.000000 -0.008819 1.35834 2.59476 2.57019 -0.003781 0.006421 -0.002379 1.35834 13.46084 2.57019 -0.003781 -0.006421 -0.002379 0.32529 2.14821 1.48830 0.000495 0.002580 0.000312 0.32529 13.90739 1.48830 0.000495 -0.002580 0.000312 4.50934 13.43214 9.31924 -0.008060 -0.005048 -0.013871 4.50934 2.62346 9.31924 -0.008060 0.005048 -0.013871 6.01265 14.07200 9.26571 0.013322 -0.002961 -0.006823 6.01265 1.98360 9.26571 0.013322 0.002961 -0.006823 9.46111 10.69312 9.35740 0.001398 0.005148 0.008387 9.46111 5.36248 9.35740 0.001398 -0.005148 0.008387 1.23514 9.92213 8.96592 0.009238 0.004750 -0.002979 1.23514 6.13347 8.96592 0.009238 -0.004750 -0.002979 7.12762 2.15498 1.82891 -0.004023 0.010190 0.001299 7.12762 13.90062 1.82891 -0.004023 -0.010190 0.001299 6.74372 3.69649 1.49921 -0.004399 -0.000669 -0.001018 6.74372 12.35911 1.49921 -0.004399 0.000669 -0.001018 5.71601 0.00000 3.87757 -0.012186 0.000000 0.005128 0.19945 0.00000 11.89491 -0.001587 0.000000 -0.017312 4.38806 0.00000 4.72327 -0.018641 0.000000 -0.004807 1.76166 0.00000 12.02784 -0.022616 0.000000 0.004501 ----------------------------------------------------------------------------------- total drift: -0.056636 0.000000 -0.005352 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4536344144 eV energy without entropy= -680.4536344144 energy(sigma->0) = -680.45363441 d Force = 0.2514906E-03[ 0.178E-03, 0.325E-03] d Energy = 0.2823279E-03-0.308E-04 d Force = 0.1179896E+01[ 0.118E+01, 0.118E+01] d Ewald = 0.1179896E+01 0.423E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.4336818E-03 (-0.2034767E-01) number of electron 559.9999982 magnetization augmentation part 34.9549033 magnetization free energy = -0.670916731174E+03 energy without entropy= -0.670916731174E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3913045E-03 (-0.4981152E-03) number of electron 559.9999982 magnetization augmentation part 34.9554367 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9169 0.9169 free energy = -0.670917122479E+03 energy without entropy= -0.670917122479E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.4391713E-04 (-0.1511302E-04) number of electron 559.9999982 magnetization augmentation part 34.9551689 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3360 1.0076 1.6644 free energy = -0.670917078562E+03 energy without entropy= -0.670917078562E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.9864809E-05 (-0.1138936E-04) number of electron 559.9999982 magnetization augmentation part 34.9549235 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3206 2.0846 0.9386 0.9386 free energy = -0.670917068697E+03 energy without entropy= -0.670917068697E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.1123139E-05 (-0.1966163E-05) number of electron 559.9999982 magnetization augmentation part 34.9549235 magnetization free energy = -0.670917067574E+03 energy without entropy= -0.670917067574E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0976 2 -39.8237 3 -39.5972 4 -39.5972 5 -39.9210 6 -40.5904 7 -40.5016 8 -40.5016 9 -44.2231 10 -44.2231 11 -42.3907 12 -42.3907 13 -42.3329 14 -42.3745 15 -42.3144 16 -42.3144 17 -99.0714 18 -99.0714 19 -98.7530 20 -98.7530 21 -97.1091 22 -97.1091 23 -97.1892 24 -97.1892 25 -98.1875 26 -98.3774 27 -98.2069 28 -98.2069 29 -98.1065 30 -97.5131 31 -98.1380 32 -98.1380 33 -78.2925 34 -78.2925 35 -78.5346 36 -78.5346 37 -78.5042 38 -78.5042 39 -78.6850 40 -78.6850 41 -78.2930 42 -78.2930 43 -78.4427 44 -78.4427 45 -78.9709 46 -78.9709 47 -78.2792 48 -78.2792 49 -79.3765 50 -80.3113 51 -80.3113 52 -78.9143 53 -78.9143 54 -79.0319 55 -79.0319 56 -80.0121 57 -80.0121 58 -76.9856 59 -76.9856 60 -76.8894 61 -76.8894 62 -76.8372 63 -76.8372 64 -77.0012 65 -77.0012 66 -77.1789 67 -77.1789 68 -76.9017 69 -76.9017 70 -76.1882 71 -76.1882 72 -76.2625 73 -76.2625 74 -78.5439 75 -78.6236 76 -77.9760 77 -80.2240 78 -80.2240 79 -78.1557 80 -78.1557 81 -78.5230 82 -78.5230 83 -80.3665 84 -80.3665 85 -79.5711 86 -77.9601 87 -43.4391 88 -43.2099 89 -43.3229 90 -43.3229 91 -43.5603 92 -43.5603 93 -42.7800 94 -42.7800 95 -42.4189 96 -42.4189 97 -42.4550 98 -42.4550 99 -42.9021 100 -42.9021 101 -43.6575 102 -43.6575 103 -42.6845 104 -42.6845 105 -42.3589 106 -42.4952 107 -42.3402 108 -40.8716 109 -42.5666 110 -42.2717 111 -43.2383 112 -43.2383 113 -43.4134 114 -43.4134 115 -41.7645 116 -41.7645 117 -41.4279 118 -41.4279 119 -42.1296 120 -42.1296 121 -41.3734 122 -41.3734 123 -43.6728 124 -43.6728 125 -43.8077 126 -43.8077 127 -42.9071 128 -41.7375 129 -43.4584 130 -42.0276 E-fermi : -2.6588 XC(G=0): -3.8757 alpha+bet : -3.0568 Fermi energy: -2.6588463744 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7982 2.00000 2 -33.3054 2.00000 3 -33.2243 2.00000 4 -33.2242 2.00000 5 -32.6374 2.00000 6 -32.5518 2.00000 7 -32.3397 2.00000 8 -32.3392 2.00000 9 -27.4981 2.00000 10 -27.4906 2.00000 11 -27.1180 2.00000 12 -27.1106 2.00000 13 -25.5450 2.00000 14 -25.5386 2.00000 15 -25.4569 2.00000 16 -25.4513 2.00000 17 -25.0057 2.00000 18 -25.0037 2.00000 19 -24.8028 2.00000 20 -24.7999 2.00000 21 -24.7671 2.00000 22 -24.7652 2.00000 23 -24.5338 2.00000 24 -24.5321 2.00000 25 -24.2452 2.00000 26 -24.0969 2.00000 27 -23.7358 2.00000 28 -23.7072 2.00000 29 -23.6999 2.00000 30 -23.6854 2.00000 31 -23.3939 2.00000 32 -23.3380 2.00000 33 -23.3294 2.00000 34 -23.3005 2.00000 35 -23.2959 2.00000 36 -23.2604 2.00000 37 -23.1890 2.00000 38 -23.1751 2.00000 39 -23.0846 2.00000 40 -23.0782 2.00000 41 -23.0328 2.00000 42 -22.9768 2.00000 43 -22.9243 2.00000 44 -22.9126 2.00000 45 -22.8501 2.00000 46 -22.7861 2.00000 47 -22.7783 2.00000 48 -22.7621 2.00000 49 -22.7553 2.00000 50 -22.4107 2.00000 51 -21.4673 2.00000 52 -21.4544 2.00000 53 -21.3965 2.00000 54 -21.3901 2.00000 55 -21.3517 2.00000 56 -21.3423 2.00000 57 -21.3203 2.00000 58 -21.2985 2.00000 59 -21.2751 2.00000 60 -21.2576 2.00000 61 -21.2379 2.00000 62 -21.2291 2.00000 63 -18.0128 2.00000 64 -17.9090 2.00000 65 -17.8409 2.00000 66 -17.7915 2.00000 67 -17.7761 2.00000 68 -17.6846 2.00000 69 -17.6705 2.00000 70 -17.3093 2.00000 71 -17.2396 2.00000 72 -17.1821 2.00000 73 -17.1489 2.00000 74 -16.8343 2.00000 75 -16.7890 2.00000 76 -16.7675 2.00000 77 -16.7421 2.00000 78 -16.7273 2.00000 79 -16.7187 2.00000 80 -16.6527 2.00000 81 -16.6511 2.00000 82 -16.5433 2.00000 83 -16.1639 2.00000 84 -16.1548 2.00000 85 -16.0887 2.00000 86 -16.0658 2.00000 87 -16.0521 2.00000 88 -16.0328 2.00000 89 -15.9016 2.00000 90 -15.8843 2.00000 91 -15.8623 2.00000 92 -15.8556 2.00000 93 -15.8421 2.00000 94 -15.8369 2.00000 95 -13.4672 2.00000 96 -13.3119 2.00000 97 -13.2062 2.00000 98 -13.1228 2.00000 99 -13.0036 2.00000 100 -12.8354 2.00000 101 -12.6637 2.00000 102 -12.5645 2.00000 103 -12.4209 2.00000 104 -12.3713 2.00000 105 -12.2502 2.00000 106 -12.2411 2.00000 107 -12.1641 2.00000 108 -12.0389 2.00000 109 -11.8426 2.00000 110 -11.8288 2.00000 111 -11.7245 2.00000 112 -11.6522 2.00000 113 -11.6497 2.00000 114 -11.5949 2.00000 115 -11.5357 2.00000 116 -11.3509 2.00000 117 -11.3131 2.00000 118 -11.1716 2.00000 119 -11.0876 2.00000 120 -11.0220 2.00000 121 -10.9560 2.00000 122 -10.9458 2.00000 123 -10.8825 2.00000 124 -10.8356 2.00000 125 -10.7495 2.00000 126 -10.7453 2.00000 127 -10.7008 2.00000 128 -10.6546 2.00000 129 -10.6001 2.00000 130 -10.5940 2.00000 131 -10.4960 2.00000 132 -10.4083 2.00000 133 -10.3967 2.00000 134 -10.2227 2.00000 135 -10.1882 2.00000 136 -10.1063 2.00000 137 -10.0914 2.00000 138 -10.0630 2.00000 139 -9.9714 2.00000 140 -9.9564 2.00000 141 -9.7025 2.00000 142 -9.6626 2.00000 143 -9.5219 2.00000 144 -9.4345 2.00000 145 -9.3669 2.00000 146 -9.3652 2.00000 147 -9.3610 2.00000 148 -9.2688 2.00000 149 -9.2264 2.00000 150 -8.9704 2.00000 151 -8.9594 2.00000 152 -8.8962 2.00000 153 -8.8825 2.00000 154 -8.6917 2.00000 155 -8.4061 2.00000 156 -8.3700 2.00000 157 -8.3593 2.00000 158 -8.3141 2.00000 159 -8.2119 2.00000 160 -8.1522 2.00000 161 -8.0399 2.00000 162 -8.0031 2.00000 163 -7.9568 2.00000 164 -7.8910 2.00000 165 -7.8871 2.00000 166 -7.8343 2.00000 167 -7.8100 2.00000 168 -7.7748 2.00000 169 -7.7355 2.00000 170 -7.6577 2.00000 171 -7.6503 2.00000 172 -7.5837 2.00000 173 -7.5054 2.00000 174 -7.4603 2.00000 175 -7.4532 2.00000 176 -7.3396 2.00000 177 -7.3269 2.00000 178 -7.2886 2.00000 179 -7.2879 2.00000 180 -7.2518 2.00000 181 -7.2210 2.00000 182 -7.2121 2.00000 183 -7.1794 2.00000 184 -7.1089 2.00000 185 -7.0852 2.00000 186 -7.0720 2.00000 187 -6.9987 2.00000 188 -6.9775 2.00000 189 -6.9325 2.00000 190 -6.9156 2.00000 191 -6.9078 2.00000 192 -6.8455 2.00000 193 -6.7696 2.00000 194 -6.7247 2.00000 195 -6.7005 2.00000 196 -6.6637 2.00000 197 -6.6297 2.00000 198 -6.5575 2.00000 199 -6.4428 2.00000 200 -6.4249 2.00000 201 -6.4164 2.00000 202 -6.3514 2.00000 203 -6.2346 2.00000 204 -6.2335 2.00000 205 -6.2151 2.00000 206 -6.1334 2.00000 207 -6.1315 2.00000 208 -6.0974 2.00000 209 -6.0851 2.00000 210 -6.0729 2.00000 211 -6.0519 2.00000 212 -6.0333 2.00000 213 -6.0268 2.00000 214 -6.0112 2.00000 215 -6.0066 2.00000 216 -5.9851 2.00000 217 -5.9590 2.00000 218 -5.9439 2.00000 219 -5.9299 2.00000 220 -5.8948 2.00000 221 -5.8913 2.00000 222 -5.8801 2.00000 223 -5.8269 2.00000 224 -5.8217 2.00000 225 -5.7934 2.00000 226 -5.7816 2.00000 227 -5.7730 2.00000 228 -5.7294 2.00000 229 -5.7105 2.00000 230 -5.6840 2.00000 231 -5.6573 2.00000 232 -5.6447 2.00000 233 -5.6270 2.00000 234 -5.5292 2.00000 235 -5.5040 2.00000 236 -5.4734 2.00000 237 -5.3903 2.00000 238 -5.3142 2.00000 239 -5.2839 2.00000 240 -5.2555 2.00000 241 -5.2020 2.00000 242 -5.1717 2.00000 243 -5.1442 2.00000 244 -5.1433 2.00000 245 -5.1249 2.00000 246 -5.0940 2.00000 247 -5.0878 2.00000 248 -5.0773 2.00000 249 -5.0538 2.00000 250 -5.0333 2.00000 251 -5.0209 2.00000 252 -5.0114 2.00000 253 -4.9848 2.00000 254 -4.9832 2.00000 255 -4.9608 2.00000 256 -4.9101 2.00000 257 -4.8854 2.00000 258 -4.8347 2.00000 259 -4.8095 2.00000 260 -4.8037 2.00000 261 -4.7861 2.00000 262 -4.7474 2.00000 263 -4.7290 2.00000 264 -4.7109 2.00000 265 -4.6886 2.00000 266 -4.5787 2.00000 267 -4.4693 2.00000 268 -4.3661 2.00000 269 -3.8770 2.00000 270 -3.7046 2.00000 271 -3.6101 2.00000 272 -3.4693 2.00000 273 -3.1234 2.00000 274 -3.0678 2.00000 275 -3.0658 2.00000 276 -3.0397 2.00000 277 -3.0268 2.00000 278 -2.9478 2.00000 279 -2.9163 2.00000 280 -2.9002 2.00000 281 -0.5692 0.00000 282 0.2165 0.00000 283 0.2520 0.00000 284 0.7007 0.00000 285 1.1252 0.00000 286 1.1671 0.00000 287 1.1962 0.00000 288 1.3532 0.00000 289 1.4630 0.00000 290 1.5496 0.00000 291 1.7186 0.00000 292 1.7486 0.00000 293 1.8077 0.00000 294 1.8537 0.00000 295 1.9719 0.00000 296 2.0327 0.00000 297 2.0800 0.00000 298 2.1834 0.00000 299 2.2318 0.00000 300 2.2481 0.00000 301 2.3357 0.00000 302 2.3801 0.00000 303 2.4377 0.00000 304 2.4652 0.00000 305 2.5704 0.00000 306 2.6288 0.00000 307 2.7025 0.00000 308 2.7775 0.00000 309 2.7885 0.00000 310 2.8072 0.00000 311 2.8484 0.00000 312 2.8605 0.00000 313 2.9075 0.00000 314 2.9633 0.00000 315 3.0445 0.00000 316 3.0544 0.00000 317 3.1353 0.00000 318 3.1572 0.00000 319 3.1670 0.00000 320 3.1979 0.00000 321 3.2811 0.00000 322 3.2833 0.00000 323 3.3334 0.00000 324 3.3707 0.00000 325 3.4269 0.00000 326 3.4286 0.00000 327 3.4946 0.00000 328 3.4983 0.00000 329 3.5564 0.00000 330 3.5606 0.00000 331 3.6102 0.00000 332 3.6609 0.00000 333 3.6643 0.00000 334 3.7101 0.00000 335 3.7224 0.00000 336 3.7406 0.00000 337 3.7804 0.00000 338 3.8141 0.00000 339 3.8679 0.00000 340 3.8907 0.00000 341 3.9155 0.00000 342 3.9349 0.00000 343 3.9876 0.00000 344 4.0109 0.00000 345 4.0257 0.00000 346 4.0471 0.00000 347 4.0538 0.00000 348 4.0880 0.00000 349 4.1110 0.00000 350 4.1265 0.00000 351 4.1780 0.00000 352 4.1805 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7982 2.00000 2 -33.3054 2.00000 3 -33.2243 2.00000 4 -33.2242 2.00000 5 -32.6374 2.00000 6 -32.5518 2.00000 7 -32.3397 2.00000 8 -32.3392 2.00000 9 -27.4980 2.00000 10 -27.4905 2.00000 11 -27.1181 2.00000 12 -27.1107 2.00000 13 -25.5441 2.00000 14 -25.5377 2.00000 15 -25.4579 2.00000 16 -25.4523 2.00000 17 -25.0058 2.00000 18 -25.0038 2.00000 19 -24.8028 2.00000 20 -24.8000 2.00000 21 -24.7672 2.00000 22 -24.7653 2.00000 23 -24.5334 2.00000 24 -24.5317 2.00000 25 -24.2452 2.00000 26 -24.0970 2.00000 27 -23.7348 2.00000 28 -23.7062 2.00000 29 -23.7025 2.00000 30 -23.6877 2.00000 31 -23.3932 2.00000 32 -23.3367 2.00000 33 -23.3265 2.00000 34 -23.3014 2.00000 35 -23.2950 2.00000 36 -23.2603 2.00000 37 -23.1892 2.00000 38 -23.1754 2.00000 39 -23.0821 2.00000 40 -23.0769 2.00000 41 -23.0326 2.00000 42 -22.9779 2.00000 43 -22.9270 2.00000 44 -22.9146 2.00000 45 -22.8500 2.00000 46 -22.7856 2.00000 47 -22.7777 2.00000 48 -22.7630 2.00000 49 -22.7562 2.00000 50 -22.4107 2.00000 51 -21.4638 2.00000 52 -21.4509 2.00000 53 -21.3819 2.00000 54 -21.3795 2.00000 55 -21.3593 2.00000 56 -21.3467 2.00000 57 -21.3293 2.00000 58 -21.3064 2.00000 59 -21.2763 2.00000 60 -21.2593 2.00000 61 -21.2383 2.00000 62 -21.2292 2.00000 63 -18.0162 2.00000 64 -17.9090 2.00000 65 -17.8410 2.00000 66 -17.7848 2.00000 67 -17.7766 2.00000 68 -17.6933 2.00000 69 -17.6789 2.00000 70 -17.3087 2.00000 71 -17.2393 2.00000 72 -17.1518 2.00000 73 -17.1465 2.00000 74 -16.8342 2.00000 75 -16.7887 2.00000 76 -16.7675 2.00000 77 -16.7414 2.00000 78 -16.7275 2.00000 79 -16.7203 2.00000 80 -16.6515 2.00000 81 -16.6505 2.00000 82 -16.5639 2.00000 83 -16.1628 2.00000 84 -16.1557 2.00000 85 -16.0889 2.00000 86 -16.0674 2.00000 87 -16.0528 2.00000 88 -16.0327 2.00000 89 -15.9007 2.00000 90 -15.8847 2.00000 91 -15.8622 2.00000 92 -15.8538 2.00000 93 -15.8426 2.00000 94 -15.8370 2.00000 95 -13.4171 2.00000 96 -13.2618 2.00000 97 -13.1945 2.00000 98 -13.1284 2.00000 99 -13.0634 2.00000 100 -12.9201 2.00000 101 -12.6602 2.00000 102 -12.5643 2.00000 103 -12.4178 2.00000 104 -12.3692 2.00000 105 -12.2504 2.00000 106 -12.2401 2.00000 107 -12.1650 2.00000 108 -12.0366 2.00000 109 -11.8620 2.00000 110 -11.8589 2.00000 111 -11.7421 2.00000 112 -11.6469 2.00000 113 -11.6171 2.00000 114 -11.5231 2.00000 115 -11.5201 2.00000 116 -11.3450 2.00000 117 -11.3214 2.00000 118 -11.1952 2.00000 119 -11.0966 2.00000 120 -11.0588 2.00000 121 -10.9262 2.00000 122 -10.8931 2.00000 123 -10.8861 2.00000 124 -10.8375 2.00000 125 -10.7978 2.00000 126 -10.7944 2.00000 127 -10.7370 2.00000 128 -10.6603 2.00000 129 -10.5912 2.00000 130 -10.5705 2.00000 131 -10.4313 2.00000 132 -10.4240 2.00000 133 -10.3763 2.00000 134 -10.1935 2.00000 135 -10.1787 2.00000 136 -10.0990 2.00000 137 -10.0965 2.00000 138 -10.0671 2.00000 139 -9.9856 2.00000 140 -9.9518 2.00000 141 -9.7219 2.00000 142 -9.6845 2.00000 143 -9.5339 2.00000 144 -9.4391 2.00000 145 -9.4027 2.00000 146 -9.3684 2.00000 147 -9.3003 2.00000 148 -9.2660 2.00000 149 -9.1134 2.00000 150 -9.0377 2.00000 151 -8.9635 2.00000 152 -8.9337 2.00000 153 -8.8831 2.00000 154 -8.6667 2.00000 155 -8.4552 2.00000 156 -8.4075 2.00000 157 -8.3725 2.00000 158 -8.2902 2.00000 159 -8.2047 2.00000 160 -8.1465 2.00000 161 -7.9884 2.00000 162 -7.9819 2.00000 163 -7.9490 2.00000 164 -7.9406 2.00000 165 -7.9080 2.00000 166 -7.8382 2.00000 167 -7.7767 2.00000 168 -7.7690 2.00000 169 -7.7314 2.00000 170 -7.6430 2.00000 171 -7.6315 2.00000 172 -7.5719 2.00000 173 -7.5031 2.00000 174 -7.4831 2.00000 175 -7.4755 2.00000 176 -7.4170 2.00000 177 -7.3990 2.00000 178 -7.2848 2.00000 179 -7.2303 2.00000 180 -7.2143 2.00000 181 -7.1844 2.00000 182 -7.1693 2.00000 183 -7.1195 2.00000 184 -7.0894 2.00000 185 -7.0735 2.00000 186 -7.0454 2.00000 187 -7.0271 2.00000 188 -6.9495 2.00000 189 -6.9454 2.00000 190 -6.9011 2.00000 191 -6.9004 2.00000 192 -6.8263 2.00000 193 -6.8230 2.00000 194 -6.7358 2.00000 195 -6.7321 2.00000 196 -6.7120 2.00000 197 -6.6702 2.00000 198 -6.5555 2.00000 199 -6.4592 2.00000 200 -6.3951 2.00000 201 -6.3433 2.00000 202 -6.3188 2.00000 203 -6.2662 2.00000 204 -6.2353 2.00000 205 -6.1999 2.00000 206 -6.1519 2.00000 207 -6.1221 2.00000 208 -6.1002 2.00000 209 -6.0615 2.00000 210 -6.0449 2.00000 211 -6.0410 2.00000 212 -6.0410 2.00000 213 -6.0275 2.00000 214 -6.0115 2.00000 215 -6.0025 2.00000 216 -5.9910 2.00000 217 -5.9719 2.00000 218 -5.9687 2.00000 219 -5.9431 2.00000 220 -5.9223 2.00000 221 -5.8753 2.00000 222 -5.8593 2.00000 223 -5.8573 2.00000 224 -5.8210 2.00000 225 -5.7977 2.00000 226 -5.7762 2.00000 227 -5.7693 2.00000 228 -5.7640 2.00000 229 -5.7278 2.00000 230 -5.6915 2.00000 231 -5.6728 2.00000 232 -5.6510 2.00000 233 -5.6029 2.00000 234 -5.4872 2.00000 235 -5.4700 2.00000 236 -5.4692 2.00000 237 -5.3787 2.00000 238 -5.3357 2.00000 239 -5.2759 2.00000 240 -5.2687 2.00000 241 -5.1787 2.00000 242 -5.1681 2.00000 243 -5.1627 2.00000 244 -5.1509 2.00000 245 -5.1453 2.00000 246 -5.1157 2.00000 247 -5.1116 2.00000 248 -5.1018 2.00000 249 -5.0770 2.00000 250 -5.0435 2.00000 251 -5.0366 2.00000 252 -5.0111 2.00000 253 -4.9992 2.00000 254 -4.9604 2.00000 255 -4.9025 2.00000 256 -4.8995 2.00000 257 -4.8916 2.00000 258 -4.8734 2.00000 259 -4.8159 2.00000 260 -4.8156 2.00000 261 -4.7992 2.00000 262 -4.7476 2.00000 263 -4.7457 2.00000 264 -4.7113 2.00000 265 -4.6937 2.00000 266 -4.5779 2.00000 267 -4.4696 2.00000 268 -4.3684 2.00000 269 -3.8196 2.00000 270 -3.6607 2.00000 271 -3.6536 2.00000 272 -3.5202 2.00000 273 -3.1269 2.00000 274 -3.0761 2.00000 275 -3.0618 2.00000 276 -3.0463 2.00000 277 -2.9980 2.00000 278 -2.9355 2.00000 279 -2.9324 2.00000 280 -2.9142 2.00000 281 -0.0774 0.00000 282 -0.0429 0.00000 283 0.5439 0.00000 284 0.7086 0.00000 285 0.7412 0.00000 286 0.9006 0.00000 287 0.9365 0.00000 288 1.2252 0.00000 289 1.6027 0.00000 290 1.7040 0.00000 291 1.7200 0.00000 292 1.7747 0.00000 293 1.8617 0.00000 294 1.8799 0.00000 295 1.9674 0.00000 296 2.0690 0.00000 297 2.1090 0.00000 298 2.1385 0.00000 299 2.2197 0.00000 300 2.3450 0.00000 301 2.3735 0.00000 302 2.4222 0.00000 303 2.5104 0.00000 304 2.5337 0.00000 305 2.5878 0.00000 306 2.6366 0.00000 307 2.6793 0.00000 308 2.6818 0.00000 309 2.7639 0.00000 310 2.7927 0.00000 311 2.8266 0.00000 312 2.8919 0.00000 313 2.9072 0.00000 314 2.9971 0.00000 315 3.0248 0.00000 316 3.1052 0.00000 317 3.1613 0.00000 318 3.1684 0.00000 319 3.2153 0.00000 320 3.2261 0.00000 321 3.2398 0.00000 322 3.2652 0.00000 323 3.2710 0.00000 324 3.3570 0.00000 325 3.3831 0.00000 326 3.4142 0.00000 327 3.4475 0.00000 328 3.4669 0.00000 329 3.5375 0.00000 330 3.5751 0.00000 331 3.6047 0.00000 332 3.6506 0.00000 333 3.6714 0.00000 334 3.7253 0.00000 335 3.7485 0.00000 336 3.7532 0.00000 337 3.7694 0.00000 338 3.7967 0.00000 339 3.8022 0.00000 340 3.8180 0.00000 341 3.8660 0.00000 342 3.8879 0.00000 343 3.9091 0.00000 344 3.9163 0.00000 345 3.9598 0.00000 346 4.0406 0.00000 347 4.0406 0.00000 348 4.0921 0.00000 349 4.1032 0.00000 350 4.1196 0.00000 351 4.1523 0.00000 352 4.1632 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.094 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.094 -1.336 0.000 0.003 -0.002 0.000 0.003 -0.002 0.000 0.000 -18.262 0.000 0.000 -17.963 0.000 0.000 0.001 0.003 0.000 -18.267 0.007 0.000 -17.967 0.007 -0.001 -0.002 0.000 0.007 -18.259 0.000 0.007 -17.960 0.000 0.000 -17.963 0.000 0.000 -17.661 0.000 0.000 0.001 0.003 0.000 -17.967 0.007 0.000 -17.665 0.006 -0.001 -0.002 0.000 0.007 -17.960 0.000 0.006 -17.658 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 0.000 0.000 0.002 0.000 0.000 0.002 0.000 0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.006 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.022 0.000 -0.048 0.023 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.197 0.000 -0.225 0.097 0.000 0.191 -0.082 0.000 0.000 -0.008 0.007 0.001 0.000 0.000 3.128 0.000 0.000 -1.119 0.000 0.000 0.058 -0.035 0.000 0.000 0.000 0.047 -0.225 0.000 2.643 0.359 0.000 -0.692 -0.289 0.000 0.000 -0.043 0.007 0.006 -0.022 0.097 0.000 0.359 3.161 0.000 -0.289 -1.131 0.000 0.000 -0.015 -0.025 -0.026 0.000 0.000 -1.119 0.000 0.000 1.121 0.000 0.000 -0.050 0.028 0.000 0.000 0.000 -0.048 0.191 0.000 -0.692 -0.289 0.000 0.750 0.220 0.000 0.000 0.034 -0.005 -0.005 0.023 -0.082 0.000 -0.289 -1.131 0.000 0.220 1.112 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.058 0.000 0.000 -0.050 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.035 0.000 0.000 0.028 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.043 -0.015 0.000 0.034 0.012 0.000 0.000 0.005 -0.001 -0.000 -0.004 0.007 0.000 0.007 -0.025 0.000 -0.005 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.006 -0.026 0.000 -0.005 0.025 0.000 0.000 -0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130424 Edisp (eV): -9.53663 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127585.38855126858.16138************ 0.00000 -0.00000 700.34825 Hartree136584.76190136549.24978************ 0.00000 -0.00000 438.39116 E(xc) -2505.49449 -2509.34437 -2506.54307 0.00000 -0.00000 2.11721 Local ************************255010.52413 -0.00000 0.00000 -1091.25141 n-local -683.04099 -691.68996 -680.63908 0.00000 -0.00000 -2.87435 augment 154.22310 169.93092 156.15081 0.00000 0.00000 -2.49745 Kinetic 10153.02699 10373.00691 10181.87067 -0.00000 -0.00000 -44.42657 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.70710 -11.23967 -8.36393 0.00000 -0.00000 0.42516 ------------------------------------------------------------------------------------- Total -5.73011 -5.94069 -3.70826 0.00000 0.00000 0.23201 in kB -2.38206 -2.46960 -1.54156 0.00000 0.00000 0.09645 external pressure = -2.13 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.611E+02 -.411E-11 0.133E+04 0.605E+02 0.185E-13 -.133E+04 0.629E+00 0.000E+00 -.135E+01 0.205E-02 -.156E-11 0.307E-02 -.479E+02 0.222E-11 0.869E+03 0.475E+02 -.178E-13 -.866E+03 0.424E+00 0.000E+00 -.318E+01 -.495E-03 0.536E-13 -.724E-03 0.885E+02 -.631E+02 0.676E+03 -.887E+02 0.627E+02 -.673E+03 0.110E+00 0.331E+00 -.247E+01 0.123E-02 -.114E-02 -.144E-02 0.885E+02 0.631E+02 0.676E+03 -.887E+02 -.627E+02 -.673E+03 0.110E+00 -.331E+00 -.247E+01 0.123E-02 0.114E-02 -.144E-02 -.868E+02 0.318E-11 0.775E+03 0.863E+02 -.373E-13 -.774E+03 0.376E+00 0.000E+00 -.631E+00 0.232E-03 -.393E-13 -.113E-02 -.597E+02 -.439E-12 0.135E+04 0.584E+02 -.178E-13 -.134E+04 0.128E+01 0.000E+00 -.251E+01 -.173E-02 -.476E-12 -.368E-03 -.588E+01 -.478E+02 0.135E+04 0.701E+01 0.482E+02 -.135E+04 -.102E+01 -.403E+00 -.304E+01 -.275E-02 0.290E-03 0.130E-02 -.588E+01 0.478E+02 0.135E+04 0.701E+01 -.482E+02 -.135E+04 -.102E+01 0.403E+00 -.304E+01 -.275E-02 -.290E-03 0.130E-02 -.573E+01 0.216E+02 0.231E+03 0.539E+01 -.209E+02 -.230E+03 0.345E+00 -.646E+00 -.108E+01 0.324E-03 -.224E-03 0.105E-03 -.573E+01 -.216E+02 0.231E+03 0.539E+01 0.209E+02 -.230E+03 0.345E+00 0.646E+00 -.108E+01 0.324E-03 0.224E-03 0.105E-03 -.133E+02 0.642E+01 -.129E+03 0.133E+02 -.584E+01 0.131E+03 0.669E-01 -.573E+00 -.195E+01 -.424E-03 -.435E-03 -.667E-03 -.133E+02 -.642E+01 -.129E+03 0.133E+02 0.584E+01 0.131E+03 0.669E-01 0.573E+00 -.195E+01 -.424E-03 0.435E-03 -.667E-03 0.105E+02 0.165E-12 -.153E+03 -.108E+02 -.294E-14 0.155E+03 0.336E+00 0.000E+00 -.150E+01 0.493E-03 -.185E-12 -.261E-03 0.483E+01 0.615E-12 -.137E+03 -.458E+01 0.875E-14 0.139E+03 -.258E+00 0.000E+00 -.132E+01 -.824E-03 0.242E-12 -.339E-04 -.958E+00 0.181E+02 -.152E+03 0.641E+00 -.181E+02 0.154E+03 0.330E+00 -.695E-01 -.189E+01 0.275E-03 -.153E-03 -.568E-03 -.958E+00 -.181E+02 -.152E+03 0.641E+00 0.181E+02 0.154E+03 0.330E+00 0.695E-01 -.189E+01 0.275E-03 0.153E-03 -.568E-03 0.588E+01 0.270E+02 0.796E+02 -.617E+01 -.289E+02 -.755E+02 0.243E+00 0.199E+01 -.415E+01 0.198E-02 -.254E-02 -.686E-03 0.588E+01 -.270E+02 0.796E+02 -.617E+01 0.289E+02 -.755E+02 0.243E+00 -.199E+01 -.415E+01 0.198E-02 0.254E-02 -.686E-03 -.235E+01 0.127E+02 0.105E+03 0.371E+01 -.133E+02 -.104E+03 -.131E+01 0.562E+00 -.524E+00 -.267E-02 -.544E-03 -.148E-02 -.235E+01 -.127E+02 0.105E+03 0.371E+01 0.133E+02 -.104E+03 -.131E+01 -.562E+00 -.524E+00 -.267E-02 0.544E-03 -.148E-02 0.215E+02 0.430E+02 -.860E+03 -.198E+02 -.435E+02 0.867E+03 -.178E+01 0.492E+00 -.681E+01 0.166E-02 0.528E-03 -.986E-03 0.215E+02 -.430E+02 -.860E+03 -.198E+02 0.435E+02 0.867E+03 -.178E+01 -.492E+00 -.681E+01 0.166E-02 -.528E-03 -.986E-03 -.685E+01 0.150E+02 -.847E+03 0.763E+01 -.137E+02 0.855E+03 -.779E+00 -.127E+01 -.769E+01 -.202E-02 -.247E-02 -.165E-03 -.685E+01 -.150E+02 -.847E+03 0.763E+01 0.137E+02 0.855E+03 -.779E+00 0.127E+01 -.769E+01 -.202E-02 0.247E-02 -.165E-03 0.126E+02 -.361E-11 0.864E+03 -.125E+02 -.288E-13 -.864E+03 -.160E+00 0.000E+00 0.128E+00 -.991E-03 -.292E-12 0.104E-02 -.672E+02 -.692E-11 0.290E+03 0.674E+02 0.169E-13 -.289E+03 -.193E+00 0.000E+00 -.758E+00 0.218E-02 -.340E-12 -.100E-02 -.487E+02 -.543E+02 0.622E+03 0.491E+02 0.546E+02 -.621E+03 -.336E+00 -.248E+00 -.695E+00 -.228E-02 -.657E-03 -.746E-03 -.487E+02 0.543E+02 0.622E+03 0.491E+02 -.546E+02 -.621E+03 -.336E+00 0.248E+00 -.695E+00 -.228E-02 0.657E-03 -.746E-03 0.143E+02 -.111E-11 0.100E+04 -.138E+02 0.799E-14 -.100E+04 -.597E+00 0.000E+00 0.570E+00 0.156E-02 -.863E-12 -.151E-02 0.270E+02 0.676E-11 0.110E+04 -.275E+02 -.799E-14 -.110E+04 0.561E+00 0.000E+00 0.628E+00 -.268E-03 -.690E-12 0.833E-03 0.480E+02 -.350E+02 0.110E+04 -.485E+02 0.354E+02 -.110E+04 0.520E+00 -.403E+00 0.102E+01 0.106E-02 -.955E-03 -.783E-05 0.480E+02 0.350E+02 0.110E+04 -.485E+02 -.354E+02 -.110E+04 0.520E+00 0.403E+00 0.102E+01 0.106E-02 0.955E-03 -.783E-05 -.137E+03 -.148E+03 -.144E+03 0.163E+03 0.178E+03 0.162E+03 -.251E+02 -.296E+02 -.179E+02 0.709E-03 0.520E-03 -.676E-03 -.137E+03 0.148E+03 -.144E+03 0.163E+03 -.178E+03 0.162E+03 -.251E+02 0.296E+02 -.179E+02 0.709E-03 -.520E-03 -.676E-03 -.128E+03 0.247E+03 -.258E+02 0.154E+03 -.283E+03 0.315E+02 -.268E+02 0.360E+02 -.574E+01 0.111E-02 -.193E-02 -.161E-02 -.128E+03 -.247E+03 -.258E+02 0.154E+03 0.283E+03 0.315E+02 -.268E+02 -.360E+02 -.574E+01 0.111E-02 0.193E-02 -.161E-02 0.237E+03 0.608E+02 -.131E+03 -.279E+03 -.671E+02 0.147E+03 0.426E+02 0.630E+01 -.163E+02 0.944E-03 -.142E-02 -.134E-02 0.237E+03 -.608E+02 -.131E+03 -.279E+03 0.671E+02 0.147E+03 0.426E+02 -.630E+01 -.163E+02 0.944E-03 0.142E-02 -.134E-02 -.926E+02 -.198E+03 -.856E+02 0.107E+03 0.236E+03 0.973E+02 -.145E+02 -.380E+02 -.118E+02 0.104E-02 -.584E-03 -.134E-02 -.926E+02 0.198E+03 -.856E+02 0.107E+03 -.236E+03 0.973E+02 -.145E+02 0.380E+02 -.118E+02 0.104E-02 0.584E-03 -.134E-02 -.664E+02 0.215E+03 -.695E+02 0.749E+02 -.255E+03 0.814E+02 -.850E+01 0.398E+02 -.119E+02 -.201E-02 -.373E-02 0.514E-03 -.664E+02 -.215E+03 -.695E+02 0.749E+02 0.255E+03 0.814E+02 -.850E+01 -.398E+02 -.119E+02 -.201E-02 0.373E-02 0.514E-03 0.204E+03 -.308E+02 0.876E+01 -.242E+03 0.418E+02 -.173E+01 0.377E+02 -.110E+02 -.708E+01 -.491E-02 0.329E-03 -.778E-03 0.204E+03 0.308E+02 0.876E+01 -.242E+03 -.418E+02 -.173E+01 0.377E+02 0.110E+02 -.708E+01 -.491E-02 -.329E-03 -.778E-03 0.158E+02 -.201E+02 0.612E+03 -.212E+02 0.307E+02 -.645E+03 0.540E+01 -.106E+02 0.328E+02 0.141E-02 -.160E-02 0.378E-03 0.158E+02 0.201E+02 0.612E+03 -.212E+02 -.307E+02 -.645E+03 0.540E+01 0.106E+02 0.328E+02 0.141E-02 0.160E-02 0.378E-03 -.669E+02 0.192E+02 0.651E+03 0.748E+02 -.184E+02 -.692E+03 -.790E+01 -.810E+00 0.412E+02 -.620E-03 0.130E-03 -.328E-02 -.669E+02 -.192E+02 0.651E+03 0.748E+02 0.184E+02 -.692E+03 -.790E+01 0.810E+00 0.412E+02 -.620E-03 -.130E-03 -.328E-02 0.131E+03 0.510E-12 -.163E+03 -.943E+02 -.230E-13 0.179E+03 -.362E+02 0.000E+00 -.163E+02 -.101E-02 0.282E-12 0.140E-02 -.374E+02 0.463E+02 0.626E+03 0.594E+02 -.286E+02 -.632E+03 -.221E+02 -.177E+02 0.555E+01 0.207E-02 -.697E-03 0.222E-03 -.374E+02 -.463E+02 0.626E+03 0.594E+02 0.286E+02 -.632E+03 -.221E+02 0.177E+02 0.555E+01 0.207E-02 0.697E-03 0.222E-03 -.186E+03 -.113E+03 -.221E+03 0.209E+03 0.111E+03 0.257E+03 -.223E+02 0.222E+01 -.368E+02 -.275E-02 0.315E-04 -.773E-03 -.186E+03 0.113E+03 -.221E+03 0.209E+03 -.111E+03 0.257E+03 -.223E+02 -.222E+01 -.368E+02 -.275E-02 -.315E-04 -.773E-03 -.231E+02 0.156E+03 -.300E+03 -.474E+01 -.148E+03 0.326E+03 0.279E+02 -.832E+01 -.260E+02 0.185E-02 0.117E-03 -.148E-03 -.231E+02 -.156E+03 -.300E+03 -.474E+01 0.148E+03 0.326E+03 0.279E+02 0.832E+01 -.260E+02 0.185E-02 -.117E-03 -.148E-03 0.476E+02 0.674E+02 0.542E+03 -.572E+02 -.424E+02 -.558E+03 0.961E+01 -.250E+02 0.162E+02 -.650E-03 -.565E-03 0.637E-03 0.476E+02 -.674E+02 0.542E+03 -.572E+02 0.424E+02 -.558E+03 0.961E+01 0.250E+02 0.162E+02 -.650E-03 0.565E-03 0.637E-03 0.738E+02 -.250E+03 -.654E+03 -.845E+02 0.284E+03 0.643E+03 0.107E+02 -.348E+02 0.112E+02 -.158E-02 -.183E-02 -.147E-02 0.738E+02 0.250E+03 -.654E+03 -.845E+02 -.284E+03 0.643E+03 0.107E+02 0.348E+02 0.112E+02 -.158E-02 0.183E-02 -.147E-02 0.133E+03 0.288E+03 -.747E+03 -.149E+03 -.321E+03 0.740E+03 0.161E+02 0.334E+02 0.632E+01 0.293E-02 0.103E-02 -.103E-02 0.133E+03 -.288E+03 -.747E+03 -.149E+03 0.321E+03 0.740E+03 0.161E+02 -.334E+02 0.632E+01 0.293E-02 -.103E-02 -.103E-02 -.260E+03 0.205E+02 -.650E+03 0.297E+03 -.153E+02 0.637E+03 -.362E+02 -.528E+01 0.138E+02 -.681E-03 -.155E-02 -.427E-03 -.260E+03 -.205E+02 -.650E+03 0.297E+03 0.153E+02 0.637E+03 -.362E+02 0.528E+01 0.138E+02 -.681E-03 0.155E-02 -.427E-03 0.183E+03 -.198E+03 -.726E+03 -.204E+03 0.226E+03 0.717E+03 0.209E+02 -.279E+02 0.813E+01 0.254E-02 -.453E-04 -.379E-03 0.183E+03 0.198E+03 -.726E+03 -.204E+03 -.226E+03 0.717E+03 0.209E+02 0.279E+02 0.813E+01 0.254E-02 0.453E-04 -.379E-03 0.135E+03 0.221E+03 -.660E+03 -.152E+03 -.247E+03 0.649E+03 0.172E+02 0.263E+02 0.113E+02 -.191E-02 -.147E-02 0.388E-03 0.135E+03 -.221E+03 -.660E+03 -.152E+03 0.247E+03 0.649E+03 0.172E+02 -.263E+02 0.113E+02 -.191E-02 0.147E-02 0.388E-03 -.280E+03 0.518E+02 -.747E+03 0.320E+03 -.590E+02 0.742E+03 -.398E+02 0.718E+01 0.519E+01 -.147E-02 -.118E-02 -.819E-03 -.280E+03 -.518E+02 -.747E+03 0.320E+03 0.590E+02 0.742E+03 -.398E+02 -.718E+01 0.519E+01 -.147E-02 0.118E-02 -.819E-03 -.134E+01 0.482E+02 -.125E+04 0.600E+01 -.474E+02 0.131E+04 -.467E+01 -.867E+00 -.531E+02 0.132E-02 0.557E-03 -.184E-02 -.134E+01 -.482E+02 -.125E+04 0.600E+01 0.474E+02 0.131E+04 -.467E+01 0.867E+00 -.531E+02 0.132E-02 -.557E-03 -.184E-02 0.318E+02 0.227E+02 -.125E+04 -.386E+02 -.240E+02 0.130E+04 0.688E+01 0.130E+01 -.537E+02 -.229E-02 -.232E-02 0.567E-04 0.318E+02 -.227E+02 -.125E+04 -.386E+02 0.240E+02 0.130E+04 0.688E+01 -.130E+01 -.537E+02 -.229E-02 0.232E-02 0.567E-04 -.131E+03 0.250E-11 -.605E+03 0.100E+03 0.973E-14 0.586E+03 0.312E+02 0.000E+00 0.185E+02 -.465E-02 0.725E-12 -.170E-02 0.140E+03 -.154E-11 -.260E+03 -.104E+03 -.215E-13 0.269E+03 -.355E+02 0.000E+00 -.857E+01 0.189E-02 -.109E-11 -.109E-02 -.143E+03 0.149E-11 -.571E+03 0.112E+03 -.287E-13 0.561E+03 0.310E+02 0.000E+00 0.102E+02 -.111E-02 -.623E-12 0.119E-02 -.268E+01 -.669E+02 0.901E+03 -.545E+01 0.994E+02 -.907E+03 0.812E+01 -.325E+02 0.560E+01 -.495E-04 0.333E-03 0.890E-03 -.268E+01 0.669E+02 0.901E+03 -.545E+01 -.994E+02 -.907E+03 0.812E+01 0.325E+02 0.560E+01 -.495E-04 -.333E-03 0.890E-03 0.125E+03 -.128E+03 -.576E+03 -.124E+03 0.127E+03 0.537E+03 -.306E+00 0.106E+01 0.383E+02 0.102E-02 -.401E-03 -.219E-02 0.125E+03 0.128E+03 -.576E+03 -.124E+03 -.127E+03 0.537E+03 -.306E+00 -.106E+01 0.383E+02 0.102E-02 0.401E-03 -.219E-02 0.102E+03 0.169E+03 -.537E+03 -.109E+03 -.170E+03 0.502E+03 0.695E+01 0.106E+01 0.357E+02 0.160E-02 -.116E-02 -.111E-02 0.102E+03 -.169E+03 -.537E+03 -.109E+03 0.170E+03 0.502E+03 0.695E+01 -.106E+01 0.357E+02 0.160E-02 0.116E-02 -.111E-02 0.139E+02 0.352E+01 0.867E+03 0.736E+01 0.611E+01 -.843E+03 -.212E+02 -.962E+01 -.236E+02 0.990E-03 0.730E-03 0.394E-03 0.139E+02 -.352E+01 0.867E+03 0.736E+01 -.611E+01 -.843E+03 -.212E+02 0.962E+01 -.236E+02 0.990E-03 -.730E-03 0.394E-03 0.633E+02 0.382E-12 0.278E+03 -.402E+02 -.129E-13 -.245E+03 -.230E+02 0.000E+00 -.322E+02 -.159E-02 -.161E-11 -.306E-03 -.132E+03 -.153E-11 -.942E+03 0.135E+03 -.266E-13 0.902E+03 -.294E+01 0.000E+00 0.400E+02 -.243E-02 -.302E-12 -.192E-02 0.405E+02 0.136E-12 0.891E+02 -.422E+02 -.327E-15 -.974E+02 0.168E+01 0.000E+00 0.831E+01 -.113E-03 0.136E-13 0.641E-04 0.913E+02 -.867E-13 -.885E+02 -.985E+02 0.376E-14 0.930E+02 0.721E+01 0.000E+00 -.449E+01 0.343E-03 0.248E-13 -.826E-04 0.535E+02 0.102E+02 0.149E+03 -.593E+02 -.104E+02 -.153E+03 0.578E+01 0.176E+00 0.378E+01 0.397E-03 0.112E-03 0.287E-03 0.535E+02 -.102E+02 0.149E+03 -.593E+02 0.104E+02 -.153E+03 0.578E+01 -.176E+00 0.378E+01 0.397E-03 -.112E-03 0.287E-03 -.147E+01 0.536E+02 0.305E+02 0.130E+01 -.590E+02 -.253E+02 0.159E+00 0.528E+01 -.519E+01 0.271E-03 0.240E-03 -.137E-04 -.147E+01 -.536E+02 0.305E+02 0.130E+01 0.590E+02 -.253E+02 0.159E+00 -.528E+01 -.519E+01 0.271E-03 -.240E-03 -.137E-04 -.421E+02 -.657E+01 0.732E+02 0.450E+02 0.492E+01 -.808E+02 -.280E+01 0.171E+01 0.754E+01 -.421E-03 -.234E-03 -.131E-03 -.421E+02 0.657E+01 0.732E+02 0.450E+02 -.492E+01 -.808E+02 -.280E+01 -.171E+01 0.754E+01 -.421E-03 0.234E-03 -.131E-03 0.200E+02 -.443E+02 -.175E+02 -.270E+02 0.477E+02 0.169E+02 0.705E+01 -.337E+01 0.561E+00 -.136E-03 -.258E-03 -.153E-03 0.200E+02 0.443E+02 -.175E+02 -.270E+02 -.477E+02 0.169E+02 0.705E+01 0.337E+01 0.561E+00 -.136E-03 0.258E-03 -.153E-03 -.652E+02 0.263E+02 -.608E+02 0.730E+02 -.252E+02 0.624E+02 -.787E+01 -.112E+01 -.153E+01 0.397E-03 0.132E-03 -.390E-03 -.652E+02 -.263E+02 -.608E+02 0.730E+02 0.252E+02 0.624E+02 -.787E+01 0.112E+01 -.153E+01 0.397E-03 -.132E-03 -.390E-03 -.325E+01 0.534E+02 0.515E+02 0.230E+01 -.574E+02 -.586E+02 0.980E+00 0.404E+01 0.713E+01 0.270E-03 0.203E-03 -.353E-03 -.325E+01 -.534E+02 0.515E+02 0.230E+01 0.574E+02 -.586E+02 0.980E+00 -.404E+01 0.713E+01 0.270E-03 -.203E-03 -.353E-03 0.937E+01 0.886E+02 0.979E+02 -.950E+01 -.965E+02 -.993E+02 0.153E+00 0.787E+01 0.132E+01 -.110E-03 0.152E-03 0.133E-03 0.937E+01 -.886E+02 0.979E+02 -.950E+01 0.965E+02 -.993E+02 0.153E+00 -.787E+01 0.132E+01 -.110E-03 -.152E-03 0.133E-03 -.150E+02 0.308E+01 0.133E+02 0.185E+02 -.194E+01 -.724E+01 -.345E+01 -.116E+01 -.605E+01 -.298E-03 -.746E-04 0.212E-04 -.150E+02 -.308E+01 0.133E+02 0.185E+02 0.194E+01 -.724E+01 -.345E+01 0.116E+01 -.605E+01 -.298E-03 0.746E-04 0.212E-04 -.348E+02 -.708E-14 -.220E+03 0.356E+02 -.439E-14 0.228E+03 -.721E+00 0.000E+00 -.849E+01 -.524E-03 0.106E-12 -.142E-04 -.952E+02 -.341E-12 -.589E+02 0.103E+03 0.491E-14 0.555E+02 -.775E+01 0.000E+00 0.348E+01 -.302E-03 0.579E-13 -.100E-03 0.442E+02 0.508E-12 0.530E+02 -.470E+02 -.297E-14 -.607E+02 0.273E+01 0.000E+00 0.765E+01 0.250E-03 -.161E-12 -.209E-03 -.398E+02 -.516E-12 -.179E+03 0.410E+02 -.215E-15 0.187E+03 -.109E+01 0.000E+00 -.700E+01 -.225E-03 -.989E-13 -.124E-03 0.935E+02 -.195E-12 -.115E+03 -.100E+03 -.258E-14 0.120E+03 0.667E+01 0.000E+00 -.522E+01 0.170E-03 -.212E-12 -.828E-04 -.105E+03 -.103E-12 -.515E+02 0.112E+03 0.359E-14 0.478E+02 -.762E+01 0.000E+00 0.378E+01 -.294E-03 -.101E-12 -.120E-03 -.507E+02 0.220E+02 0.970E+02 0.558E+02 -.244E+02 -.932E+02 -.509E+01 0.237E+01 -.379E+01 -.261E-03 0.103E-03 -.106E-04 -.507E+02 -.220E+02 0.970E+02 0.558E+02 0.244E+02 -.932E+02 -.509E+01 -.237E+01 -.379E+01 -.261E-03 -.103E-03 -.106E-04 0.198E+02 0.486E+02 0.193E+03 -.219E+02 -.548E+02 -.197E+03 0.212E+01 0.609E+01 0.401E+01 -.193E-04 -.909E-06 0.546E-04 0.198E+02 -.486E+02 0.193E+03 -.219E+02 0.548E+02 -.197E+03 0.212E+01 -.609E+01 0.401E+01 -.193E-04 0.909E-06 0.546E-04 0.627E+02 -.186E+02 -.168E+03 -.693E+02 0.168E+02 0.173E+03 0.661E+01 0.181E+01 -.452E+01 -.469E-04 -.184E-04 -.171E-03 0.627E+02 0.186E+02 -.168E+03 -.693E+02 -.168E+02 0.173E+03 0.661E+01 -.181E+01 -.452E+01 -.469E-04 0.184E-04 -.171E-03 -.975E+01 -.461E+02 -.162E+03 0.155E+02 0.495E+02 0.166E+03 -.579E+01 -.338E+01 -.376E+01 0.144E-03 0.133E-04 -.237E-03 -.975E+01 0.461E+02 -.162E+03 0.155E+02 -.495E+02 0.166E+03 -.579E+01 0.338E+01 -.376E+01 0.144E-03 -.133E-04 -.237E-03 0.457E+02 0.166E+02 -.187E+03 -.504E+02 -.139E+02 0.193E+03 0.470E+01 -.263E+01 -.614E+01 0.349E-03 -.211E-03 -.186E-03 0.457E+02 -.166E+02 -.187E+03 -.504E+02 0.139E+02 0.193E+03 0.470E+01 0.263E+01 -.614E+01 0.349E-03 0.211E-03 -.186E-03 -.115E+02 0.506E+02 -.135E+03 0.171E+02 -.538E+02 0.137E+03 -.561E+01 0.320E+01 -.232E+01 0.123E-03 -.374E-03 -.429E-04 -.115E+02 -.506E+02 -.135E+03 0.171E+02 0.538E+02 0.137E+03 -.561E+01 -.320E+01 -.232E+01 0.123E-03 0.374E-03 -.429E-04 0.178E+02 0.691E+02 0.167E+03 -.191E+02 -.766E+02 -.169E+03 0.129E+01 0.754E+01 0.164E+01 0.235E-03 0.222E-04 -.510E-04 0.178E+02 -.691E+02 0.167E+03 -.191E+02 0.766E+02 -.169E+03 0.129E+01 -.754E+01 0.164E+01 0.235E-03 -.222E-04 -.510E-04 0.459E+02 -.376E+02 0.198E+03 -.504E+02 0.425E+02 -.203E+03 0.444E+01 -.490E+01 0.436E+01 0.271E-03 -.504E-04 0.998E-04 0.459E+02 0.376E+02 0.198E+03 -.504E+02 -.425E+02 -.203E+03 0.444E+01 0.490E+01 0.436E+01 0.271E-03 0.504E-04 0.998E-04 -.169E+02 0.133E-12 0.146E+03 0.197E+02 0.178E-14 -.153E+03 -.279E+01 0.000E+00 0.678E+01 0.949E-04 -.223E-12 -.277E-03 0.622E+02 0.620E-12 -.208E+03 -.695E+02 0.426E-14 0.212E+03 0.734E+01 0.000E+00 -.415E+01 0.258E-03 -.829E-13 -.196E-03 0.853E+02 -.177E-13 0.526E+02 -.936E+02 -.139E-14 -.531E+02 0.825E+01 0.000E+00 0.564E+00 -.115E-03 -.213E-12 -.187E-03 -.823E+02 -.188E-12 -.207E+03 0.888E+02 -.235E-14 0.212E+03 -.652E+01 0.000E+00 -.542E+01 -.922E-04 -.188E-13 -.255E-04 ----------------------------------------------------------------------------------------------- 0.662E+02 -.376E-10 0.132E+03 0.384E-12 -.190E-12 0.693E-11 -.662E+02 0.000E+00 -.132E+03 -.109E-01 0.132E-10 -.483E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.93030 8.02780 1.58155 0.003374 0.000000 -0.002079 4.45152 8.02780 4.10541 0.001725 0.000000 -0.007065 5.59512 13.18769 4.54816 -0.002094 0.001739 0.006841 5.59512 2.86791 4.54816 -0.002094 -0.001739 0.006841 0.03885 0.00000 4.19927 -0.003131 0.000000 0.006267 3.42086 0.00000 1.33942 0.001597 0.000000 -0.001393 2.87615 4.95356 2.19584 0.005555 0.002507 -0.007841 2.87615 11.10204 2.19584 0.005555 -0.002507 -0.007841 8.88270 12.19005 3.26340 -0.007243 0.009814 0.009639 8.88270 3.86555 3.26340 -0.007243 -0.009814 0.009639 1.39198 12.18215 7.97294 0.010080 0.003402 0.021791 1.39198 3.87345 7.97294 0.010080 -0.003402 0.021791 8.39810 0.00000 8.23364 0.019039 0.000000 -0.008783 3.47012 8.02780 7.99949 -0.000759 0.000000 -0.019689 6.14236 11.81076 8.21415 0.024146 -0.002335 0.003886 6.14236 4.24484 8.21415 0.024146 0.002335 0.003886 8.52741 13.36479 6.15329 -0.055200 0.014464 0.006645 8.52741 2.69081 6.15329 -0.055200 -0.014464 0.006645 3.78791 10.75398 5.96230 0.032345 -0.018785 0.006665 3.78791 5.30162 5.96230 0.032345 0.018785 0.006665 8.52326 13.27981 9.89044 -0.014720 -0.021191 0.037460 8.52326 2.77579 9.89044 -0.014720 0.021191 0.037460 3.55156 10.75799 9.82679 0.031783 0.038127 -0.018611 3.55156 5.29761 9.82679 0.031783 -0.038127 -0.018611 1.37025 8.02780 2.80095 0.002989 0.000000 0.000288 7.54366 8.02780 4.89094 -0.000447 0.000000 0.011321 2.77676 14.11778 3.69026 -0.000565 0.000948 0.002484 2.77676 1.93782 3.69026 -0.000565 -0.000948 0.002484 6.45821 0.00000 1.98230 -0.004039 0.000000 0.010358 0.41885 0.00000 1.01800 -0.001370 0.000000 0.002572 5.69217 5.70496 1.18836 -0.001420 -0.003646 -0.000416 5.69217 10.35064 1.18836 -0.001420 0.003646 -0.000416 4.73257 11.69187 6.60876 0.003797 -0.028079 -0.005159 4.73257 4.36373 6.60876 0.003797 0.028079 -0.005159 9.48303 12.28246 6.43376 0.023638 -0.015651 0.008767 9.48303 3.77314 6.43376 0.023638 0.015651 0.008767 7.18448 13.07607 6.66048 0.026979 -0.006436 -0.018002 7.18448 2.97953 6.66048 0.026979 0.006436 -0.018002 9.04231 14.68583 6.61032 0.000810 -0.005269 -0.002996 9.04231 1.36977 6.61032 0.000810 0.005269 -0.002996 3.99645 9.36650 6.43371 0.000857 0.017152 0.003393 3.99645 6.68910 6.43371 0.000857 -0.017152 0.003393 2.37219 11.19860 6.21297 -0.033273 0.019719 -0.017698 2.37219 4.85700 6.21297 -0.033273 -0.019719 -0.017698 8.41565 13.49796 4.62499 0.006392 -0.015655 -0.003836 8.41565 2.55764 4.62499 0.006392 0.015655 -0.003836 4.03477 10.77282 4.48263 -0.008263 0.019636 -0.021562 4.03477 5.28278 4.48263 -0.008263 -0.019636 -0.021562 1.51382 8.02780 7.09772 0.003290 0.000000 -0.021676 7.79030 10.51713 3.22302 0.006289 0.009153 -0.002216 7.79030 5.53847 3.22302 0.006289 -0.009153 -0.002216 2.09843 14.01541 7.09910 -0.010572 -0.023512 -0.001072 2.09843 2.04019 7.09910 -0.010572 0.023512 -0.001072 7.27769 10.15054 7.47284 0.043834 -0.014526 -0.018209 7.27769 5.90506 7.47284 0.043834 0.014526 -0.018209 0.80770 11.00044 4.01177 -0.006719 -0.002452 -0.003027 0.80770 5.05516 4.01177 -0.006719 0.002452 -0.003027 2.94617 11.99140 9.18941 0.022469 -0.004237 -0.002636 2.94617 4.06420 9.18941 0.022469 0.004237 -0.002636 7.74492 12.06786 9.41739 0.017278 0.005658 0.002795 7.74492 3.98774 9.41739 0.017278 -0.005658 0.002795 0.23941 13.24815 9.18880 0.006577 -0.014338 0.004404 0.23941 2.80745 9.18880 0.006577 0.014338 0.004404 7.77199 14.50739 9.37763 -0.015723 0.013664 0.005543 7.77199 1.54821 9.37763 -0.015723 -0.013664 0.005543 2.83842 9.56813 9.15487 -0.010312 -0.022799 0.010828 2.83842 6.48747 9.15487 -0.010312 0.022799 0.010828 4.98638 10.71629 9.42157 -0.022675 0.003218 -0.005624 4.98638 5.33931 9.42157 -0.022675 -0.003218 -0.005624 8.64895 13.31385 11.32489 0.006920 0.003904 -0.031014 8.64895 2.74175 11.32489 0.006920 -0.003904 -0.031014 3.36665 10.72267 11.25100 -0.012272 -0.003329 -0.000626 3.36665 5.33293 11.25100 -0.012272 0.003329 -0.000626 5.35597 8.02780 8.75053 0.078400 0.000000 -0.037121 6.51892 0.00000 7.33218 0.008364 0.000000 0.020031 0.75327 0.00000 8.81288 -0.004823 0.000000 -0.014906 0.59943 2.95693 2.00376 -0.015214 -0.001942 -0.001490 0.59943 13.09867 2.00376 -0.015214 0.001942 -0.001490 5.28093 13.63871 8.74993 -0.017481 0.009773 0.008201 5.28093 2.41689 8.74993 -0.017481 -0.009773 0.008201 0.40753 10.38497 8.60274 0.007271 -0.004703 0.008202 0.40753 5.67063 8.60274 0.007271 0.004703 0.008202 7.30624 3.10331 2.05228 0.003956 0.001567 0.011684 7.30624 12.95229 2.05228 0.003956 -0.001567 0.011684 5.36062 0.00000 4.81195 0.036580 0.000000 -0.016392 1.03065 0.00000 11.39107 -0.050934 0.000000 0.086655 1.29897 8.02780 6.15269 0.007025 0.000000 0.009351 0.67518 8.02780 7.58782 -0.024511 0.000000 0.033417 6.94331 10.47419 2.67492 0.000950 -0.009925 -0.013783 6.94331 5.58141 2.67492 0.000950 0.009925 -0.013783 7.75325 9.79718 3.91277 0.005543 -0.014309 -0.000951 7.75325 6.25842 3.91277 0.005543 0.014309 -0.000951 2.40684 13.82034 6.19200 -0.002830 0.016008 0.007396 2.40684 2.23526 6.19200 -0.002830 -0.016008 0.007396 1.20880 14.43619 6.99210 -0.002373 0.012608 -0.002063 1.20880 1.61941 6.99210 -0.002373 -0.012608 -0.002063 8.24157 10.27541 7.63183 -0.031180 -0.006378 0.025207 8.24157 5.78019 7.63183 -0.031180 0.006378 0.025207 7.18468 9.67876 6.62370 0.000909 0.012132 0.024013 7.18468 6.37684 6.62370 0.000909 -0.012132 0.024013 0.79429 10.02734 3.85875 0.000131 -0.010234 -0.005902 0.79429 6.02826 3.85875 0.000131 0.010234 -0.005902 1.31144 11.14489 4.87848 0.004847 0.005845 0.004360 1.31144 4.91071 4.87848 0.004847 -0.005845 0.004360 5.45953 8.02780 9.71647 0.001152 0.000000 -0.017455 6.24729 8.02780 8.36726 -0.072506 0.000000 0.020670 6.17413 0.00000 6.41497 -0.003679 0.000000 -0.021014 0.92477 0.00000 9.80546 -0.024040 0.000000 0.019720 5.74212 0.00000 7.91545 -0.005503 0.000000 0.005950 1.62241 0.00000 8.38641 0.008465 0.000000 -0.010734 1.35810 2.59476 2.57031 0.006043 0.001796 0.004240 1.35810 13.46084 2.57031 0.006043 -0.001796 0.004240 0.32526 2.14820 1.48846 0.001108 0.002122 0.000357 0.32526 13.90740 1.48846 0.001108 -0.002122 0.000357 4.50927 13.43189 9.31855 0.000210 -0.003592 -0.020300 4.50927 2.62371 9.31855 0.000210 0.003592 -0.020300 6.01273 14.07196 9.26544 0.010599 -0.004915 -0.008069 6.01273 1.98364 9.26544 0.010599 0.004915 -0.008069 9.46142 10.69324 9.35772 0.003262 0.004781 0.005330 9.46142 5.36236 9.35772 0.003262 -0.004781 0.005330 1.23532 9.92201 8.96615 0.004692 0.008150 -0.005789 1.23532 6.13359 8.96615 0.004692 -0.008150 -0.005789 7.12748 2.15515 1.82911 -0.004704 0.007608 0.000688 7.12748 13.90045 1.82911 -0.004704 -0.007608 0.000688 6.74350 3.69653 1.49930 -0.007786 0.002803 -0.004268 6.74350 12.35907 1.49930 -0.007786 -0.002803 -0.004268 5.71578 0.00000 3.87767 -0.016239 0.000000 0.013440 0.19769 0.00000 11.89478 0.050633 0.000000 -0.050948 4.38781 0.00000 4.72326 -0.036513 0.000000 -0.006476 1.76087 0.00000 12.02834 -0.047434 0.000000 -0.019631 ----------------------------------------------------------------------------------- total drift: -0.054681 -0.000000 -0.006192 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4536951210 eV energy without entropy= -680.4536951210 energy(sigma->0) = -680.45369512 d Force = 0.4253469E-04[-0.271E-03, 0.357E-03] d Energy = 0.6070658E-04-0.182E-04 d Force = 0.2361148E+01[ 0.236E+01, 0.236E+01] d Ewald = 0.2361149E+01-0.113E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.5941364E-04 (-0.3805971E-02) number of electron 559.9999982 magnetization augmentation part 34.9558520 magnetization free energy = -0.670917128111E+03 energy without entropy= -0.670917128111E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.7224872E-04 (-0.9087740E-04) number of electron 559.9999982 magnetization augmentation part 34.9556716 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9061 0.9061 free energy = -0.670917200359E+03 energy without entropy= -0.670917200359E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.6962400E-05 (-0.2618965E-05) number of electron 559.9999982 magnetization augmentation part 34.9556716 magnetization free energy = -0.670917193397E+03 energy without entropy= -0.670917193397E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0976 2 -39.8235 3 -39.5973 4 -39.5973 5 -39.9213 6 -40.5905 7 -40.5017 8 -40.5017 9 -44.2226 10 -44.2226 11 -42.3905 12 -42.3905 13 -42.3326 14 -42.3748 15 -42.3148 16 -42.3148 17 -99.0717 18 -99.0717 19 -98.7526 20 -98.7526 21 -97.1092 22 -97.1092 23 -97.1891 24 -97.1891 25 -98.1874 26 -98.3778 27 -98.2072 28 -98.2072 29 -98.1066 30 -97.5132 31 -98.1384 32 -98.1384 33 -78.2932 34 -78.2932 35 -78.5319 36 -78.5319 37 -78.5060 38 -78.5060 39 -78.6858 40 -78.6858 41 -78.2936 42 -78.2936 43 -78.4409 44 -78.4409 45 -78.9720 46 -78.9720 47 -78.2787 48 -78.2787 49 -79.3767 50 -80.3102 51 -80.3102 52 -78.9144 53 -78.9144 54 -79.0324 55 -79.0324 56 -80.0118 57 -80.0118 58 -76.9877 59 -76.9877 60 -76.8909 61 -76.8909 62 -76.8364 63 -76.8364 64 -76.9995 65 -76.9995 66 -77.1767 67 -77.1767 68 -76.9026 69 -76.9026 70 -76.1894 71 -76.1894 72 -76.2619 73 -76.2619 74 -78.5443 75 -78.6237 76 -77.9766 77 -80.2236 78 -80.2236 79 -78.1563 80 -78.1563 81 -78.5226 82 -78.5226 83 -80.3664 84 -80.3664 85 -79.5711 86 -77.9603 87 -43.4407 88 -43.2082 89 -43.3202 90 -43.3202 91 -43.5581 92 -43.5581 93 -42.7807 94 -42.7807 95 -42.4185 96 -42.4185 97 -42.4593 98 -42.4593 99 -42.9061 100 -42.9061 101 -43.6566 102 -43.6566 103 -42.6828 104 -42.6828 105 -42.3599 106 -42.5025 107 -42.3383 108 -40.8706 109 -42.5661 110 -42.2714 111 -43.2365 112 -43.2365 113 -43.4134 114 -43.4134 115 -41.7667 116 -41.7667 117 -41.4279 118 -41.4279 119 -42.1304 120 -42.1304 121 -41.3735 122 -41.3735 123 -43.6725 124 -43.6725 125 -43.8071 126 -43.8071 127 -42.9080 128 -41.7450 129 -43.4559 130 -42.0328 E-fermi : -2.6591 XC(G=0): -3.8757 alpha+bet : -3.0568 Fermi energy: -2.6590789531 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7982 2.00000 2 -33.3055 2.00000 3 -33.2244 2.00000 4 -33.2243 2.00000 5 -32.6376 2.00000 6 -32.5516 2.00000 7 -32.3398 2.00000 8 -32.3394 2.00000 9 -27.4988 2.00000 10 -27.4914 2.00000 11 -27.1201 2.00000 12 -27.1127 2.00000 13 -25.5451 2.00000 14 -25.5387 2.00000 15 -25.4562 2.00000 16 -25.4506 2.00000 17 -25.0046 2.00000 18 -25.0027 2.00000 19 -24.8013 2.00000 20 -24.7984 2.00000 21 -24.7662 2.00000 22 -24.7643 2.00000 23 -24.5327 2.00000 24 -24.5310 2.00000 25 -24.2448 2.00000 26 -24.0970 2.00000 27 -23.7365 2.00000 28 -23.7081 2.00000 29 -23.7023 2.00000 30 -23.6876 2.00000 31 -23.3929 2.00000 32 -23.3401 2.00000 33 -23.3294 2.00000 34 -23.3010 2.00000 35 -23.2946 2.00000 36 -23.2630 2.00000 37 -23.1901 2.00000 38 -23.1762 2.00000 39 -23.0847 2.00000 40 -23.0784 2.00000 41 -23.0348 2.00000 42 -22.9788 2.00000 43 -22.9242 2.00000 44 -22.9124 2.00000 45 -22.8514 2.00000 46 -22.7870 2.00000 47 -22.7795 2.00000 48 -22.7632 2.00000 49 -22.7563 2.00000 50 -22.4134 2.00000 51 -21.4673 2.00000 52 -21.4551 2.00000 53 -21.3971 2.00000 54 -21.3905 2.00000 55 -21.3502 2.00000 56 -21.3408 2.00000 57 -21.3195 2.00000 58 -21.2975 2.00000 59 -21.2749 2.00000 60 -21.2578 2.00000 61 -21.2391 2.00000 62 -21.2291 2.00000 63 -18.0131 2.00000 64 -17.9093 2.00000 65 -17.8412 2.00000 66 -17.7918 2.00000 67 -17.7765 2.00000 68 -17.6846 2.00000 69 -17.6706 2.00000 70 -17.3093 2.00000 71 -17.2397 2.00000 72 -17.1821 2.00000 73 -17.1489 2.00000 74 -16.8344 2.00000 75 -16.7891 2.00000 76 -16.7676 2.00000 77 -16.7421 2.00000 78 -16.7273 2.00000 79 -16.7187 2.00000 80 -16.6527 2.00000 81 -16.6511 2.00000 82 -16.5434 2.00000 83 -16.1642 2.00000 84 -16.1551 2.00000 85 -16.0886 2.00000 86 -16.0661 2.00000 87 -16.0520 2.00000 88 -16.0326 2.00000 89 -15.9017 2.00000 90 -15.8844 2.00000 91 -15.8624 2.00000 92 -15.8558 2.00000 93 -15.8422 2.00000 94 -15.8370 2.00000 95 -13.4673 2.00000 96 -13.3119 2.00000 97 -13.2049 2.00000 98 -13.1216 2.00000 99 -13.0026 2.00000 100 -12.8346 2.00000 101 -12.6619 2.00000 102 -12.5626 2.00000 103 -12.4199 2.00000 104 -12.3702 2.00000 105 -12.2488 2.00000 106 -12.2398 2.00000 107 -12.1637 2.00000 108 -12.0384 2.00000 109 -11.8441 2.00000 110 -11.8308 2.00000 111 -11.7247 2.00000 112 -11.6523 2.00000 113 -11.6500 2.00000 114 -11.5954 2.00000 115 -11.5365 2.00000 116 -11.3517 2.00000 117 -11.3133 2.00000 118 -11.1748 2.00000 119 -11.0884 2.00000 120 -11.0223 2.00000 121 -10.9567 2.00000 122 -10.9467 2.00000 123 -10.8829 2.00000 124 -10.8357 2.00000 125 -10.7496 2.00000 126 -10.7457 2.00000 127 -10.7013 2.00000 128 -10.6552 2.00000 129 -10.6004 2.00000 130 -10.5943 2.00000 131 -10.4964 2.00000 132 -10.4116 2.00000 133 -10.3970 2.00000 134 -10.2228 2.00000 135 -10.1881 2.00000 136 -10.1066 2.00000 137 -10.0916 2.00000 138 -10.0630 2.00000 139 -9.9714 2.00000 140 -9.9564 2.00000 141 -9.7026 2.00000 142 -9.6627 2.00000 143 -9.5218 2.00000 144 -9.4345 2.00000 145 -9.3670 2.00000 146 -9.3654 2.00000 147 -9.3611 2.00000 148 -9.2687 2.00000 149 -9.2261 2.00000 150 -8.9707 2.00000 151 -8.9590 2.00000 152 -8.8963 2.00000 153 -8.8826 2.00000 154 -8.6921 2.00000 155 -8.4062 2.00000 156 -8.3697 2.00000 157 -8.3594 2.00000 158 -8.3135 2.00000 159 -8.2123 2.00000 160 -8.1523 2.00000 161 -8.0401 2.00000 162 -8.0031 2.00000 163 -7.9571 2.00000 164 -7.8911 2.00000 165 -7.8872 2.00000 166 -7.8345 2.00000 167 -7.8100 2.00000 168 -7.7746 2.00000 169 -7.7354 2.00000 170 -7.6576 2.00000 171 -7.6502 2.00000 172 -7.5834 2.00000 173 -7.5053 2.00000 174 -7.4601 2.00000 175 -7.4531 2.00000 176 -7.3402 2.00000 177 -7.3274 2.00000 178 -7.2889 2.00000 179 -7.2882 2.00000 180 -7.2519 2.00000 181 -7.2210 2.00000 182 -7.2121 2.00000 183 -7.1792 2.00000 184 -7.1092 2.00000 185 -7.0858 2.00000 186 -7.0724 2.00000 187 -6.9988 2.00000 188 -6.9780 2.00000 189 -6.9332 2.00000 190 -6.9160 2.00000 191 -6.9084 2.00000 192 -6.8456 2.00000 193 -6.7698 2.00000 194 -6.7248 2.00000 195 -6.7005 2.00000 196 -6.6642 2.00000 197 -6.6299 2.00000 198 -6.5578 2.00000 199 -6.4428 2.00000 200 -6.4249 2.00000 201 -6.4164 2.00000 202 -6.3516 2.00000 203 -6.2347 2.00000 204 -6.2335 2.00000 205 -6.2152 2.00000 206 -6.1335 2.00000 207 -6.1317 2.00000 208 -6.0976 2.00000 209 -6.0852 2.00000 210 -6.0731 2.00000 211 -6.0518 2.00000 212 -6.0334 2.00000 213 -6.0267 2.00000 214 -6.0111 2.00000 215 -6.0067 2.00000 216 -5.9854 2.00000 217 -5.9593 2.00000 218 -5.9441 2.00000 219 -5.9299 2.00000 220 -5.8950 2.00000 221 -5.8914 2.00000 222 -5.8801 2.00000 223 -5.8270 2.00000 224 -5.8219 2.00000 225 -5.7936 2.00000 226 -5.7817 2.00000 227 -5.7732 2.00000 228 -5.7290 2.00000 229 -5.7105 2.00000 230 -5.6839 2.00000 231 -5.6575 2.00000 232 -5.6448 2.00000 233 -5.6270 2.00000 234 -5.5292 2.00000 235 -5.5039 2.00000 236 -5.4735 2.00000 237 -5.3903 2.00000 238 -5.3138 2.00000 239 -5.2842 2.00000 240 -5.2558 2.00000 241 -5.2019 2.00000 242 -5.1715 2.00000 243 -5.1444 2.00000 244 -5.1436 2.00000 245 -5.1249 2.00000 246 -5.0939 2.00000 247 -5.0875 2.00000 248 -5.0772 2.00000 249 -5.0539 2.00000 250 -5.0341 2.00000 251 -5.0211 2.00000 252 -5.0113 2.00000 253 -4.9852 2.00000 254 -4.9830 2.00000 255 -4.9604 2.00000 256 -4.9098 2.00000 257 -4.8848 2.00000 258 -4.8343 2.00000 259 -4.8095 2.00000 260 -4.8038 2.00000 261 -4.7859 2.00000 262 -4.7471 2.00000 263 -4.7293 2.00000 264 -4.7111 2.00000 265 -4.6884 2.00000 266 -4.5789 2.00000 267 -4.4694 2.00000 268 -4.3667 2.00000 269 -3.8774 2.00000 270 -3.7048 2.00000 271 -3.6102 2.00000 272 -3.4692 2.00000 273 -3.1229 2.00000 274 -3.0680 2.00000 275 -3.0656 2.00000 276 -3.0396 2.00000 277 -3.0272 2.00000 278 -2.9480 2.00000 279 -2.9168 2.00000 280 -2.9008 2.00000 281 -0.5693 0.00000 282 0.2162 0.00000 283 0.2519 0.00000 284 0.7006 0.00000 285 1.1248 0.00000 286 1.1671 0.00000 287 1.1960 0.00000 288 1.3532 0.00000 289 1.4622 0.00000 290 1.5497 0.00000 291 1.7185 0.00000 292 1.7487 0.00000 293 1.8075 0.00000 294 1.8535 0.00000 295 1.9718 0.00000 296 2.0324 0.00000 297 2.0798 0.00000 298 2.1829 0.00000 299 2.2316 0.00000 300 2.2480 0.00000 301 2.3355 0.00000 302 2.3800 0.00000 303 2.4377 0.00000 304 2.4650 0.00000 305 2.5702 0.00000 306 2.6288 0.00000 307 2.7024 0.00000 308 2.7774 0.00000 309 2.7889 0.00000 310 2.8072 0.00000 311 2.8483 0.00000 312 2.8605 0.00000 313 2.9076 0.00000 314 2.9636 0.00000 315 3.0446 0.00000 316 3.0550 0.00000 317 3.1351 0.00000 318 3.1574 0.00000 319 3.1674 0.00000 320 3.1976 0.00000 321 3.2810 0.00000 322 3.2830 0.00000 323 3.3334 0.00000 324 3.3707 0.00000 325 3.4262 0.00000 326 3.4282 0.00000 327 3.4945 0.00000 328 3.4978 0.00000 329 3.5566 0.00000 330 3.5611 0.00000 331 3.6110 0.00000 332 3.6610 0.00000 333 3.6645 0.00000 334 3.7102 0.00000 335 3.7227 0.00000 336 3.7414 0.00000 337 3.7806 0.00000 338 3.8144 0.00000 339 3.8678 0.00000 340 3.8909 0.00000 341 3.9156 0.00000 342 3.9341 0.00000 343 3.9878 0.00000 344 4.0110 0.00000 345 4.0256 0.00000 346 4.0474 0.00000 347 4.0543 0.00000 348 4.0882 0.00000 349 4.1111 0.00000 350 4.1258 0.00000 351 4.1782 0.00000 352 4.1802 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7982 2.00000 2 -33.3055 2.00000 3 -33.2244 2.00000 4 -33.2243 2.00000 5 -32.6376 2.00000 6 -32.5516 2.00000 7 -32.3398 2.00000 8 -32.3394 2.00000 9 -27.4987 2.00000 10 -27.4913 2.00000 11 -27.1202 2.00000 12 -27.1128 2.00000 13 -25.5442 2.00000 14 -25.5378 2.00000 15 -25.4572 2.00000 16 -25.4516 2.00000 17 -25.0047 2.00000 18 -25.0028 2.00000 19 -24.8013 2.00000 20 -24.7985 2.00000 21 -24.7662 2.00000 22 -24.7644 2.00000 23 -24.5323 2.00000 24 -24.5306 2.00000 25 -24.2448 2.00000 26 -24.0970 2.00000 27 -23.7354 2.00000 28 -23.7070 2.00000 29 -23.7049 2.00000 30 -23.6899 2.00000 31 -23.3922 2.00000 32 -23.3388 2.00000 33 -23.3266 2.00000 34 -23.3018 2.00000 35 -23.2937 2.00000 36 -23.2630 2.00000 37 -23.1903 2.00000 38 -23.1765 2.00000 39 -23.0823 2.00000 40 -23.0771 2.00000 41 -23.0346 2.00000 42 -22.9799 2.00000 43 -22.9270 2.00000 44 -22.9144 2.00000 45 -22.8513 2.00000 46 -22.7865 2.00000 47 -22.7789 2.00000 48 -22.7641 2.00000 49 -22.7572 2.00000 50 -22.4134 2.00000 51 -21.4638 2.00000 52 -21.4516 2.00000 53 -21.3830 2.00000 54 -21.3804 2.00000 55 -21.3577 2.00000 56 -21.3452 2.00000 57 -21.3283 2.00000 58 -21.3050 2.00000 59 -21.2761 2.00000 60 -21.2595 2.00000 61 -21.2394 2.00000 62 -21.2293 2.00000 63 -18.0165 2.00000 64 -17.9092 2.00000 65 -17.8413 2.00000 66 -17.7851 2.00000 67 -17.7770 2.00000 68 -17.6934 2.00000 69 -17.6789 2.00000 70 -17.3088 2.00000 71 -17.2394 2.00000 72 -17.1518 2.00000 73 -17.1465 2.00000 74 -16.8343 2.00000 75 -16.7888 2.00000 76 -16.7676 2.00000 77 -16.7414 2.00000 78 -16.7275 2.00000 79 -16.7204 2.00000 80 -16.6515 2.00000 81 -16.6505 2.00000 82 -16.5640 2.00000 83 -16.1631 2.00000 84 -16.1560 2.00000 85 -16.0888 2.00000 86 -16.0677 2.00000 87 -16.0526 2.00000 88 -16.0325 2.00000 89 -15.9008 2.00000 90 -15.8848 2.00000 91 -15.8623 2.00000 92 -15.8540 2.00000 93 -15.8428 2.00000 94 -15.8371 2.00000 95 -13.4175 2.00000 96 -13.2619 2.00000 97 -13.1934 2.00000 98 -13.1270 2.00000 99 -13.0623 2.00000 100 -12.9190 2.00000 101 -12.6584 2.00000 102 -12.5624 2.00000 103 -12.4168 2.00000 104 -12.3681 2.00000 105 -12.2490 2.00000 106 -12.2388 2.00000 107 -12.1645 2.00000 108 -12.0361 2.00000 109 -11.8637 2.00000 110 -11.8604 2.00000 111 -11.7421 2.00000 112 -11.6469 2.00000 113 -11.6175 2.00000 114 -11.5242 2.00000 115 -11.5209 2.00000 116 -11.3462 2.00000 117 -11.3218 2.00000 118 -11.1982 2.00000 119 -11.0972 2.00000 120 -11.0591 2.00000 121 -10.9264 2.00000 122 -10.8937 2.00000 123 -10.8866 2.00000 124 -10.8378 2.00000 125 -10.7986 2.00000 126 -10.7951 2.00000 127 -10.7377 2.00000 128 -10.6606 2.00000 129 -10.5913 2.00000 130 -10.5705 2.00000 131 -10.4317 2.00000 132 -10.4271 2.00000 133 -10.3768 2.00000 134 -10.1937 2.00000 135 -10.1787 2.00000 136 -10.0992 2.00000 137 -10.0969 2.00000 138 -10.0671 2.00000 139 -9.9856 2.00000 140 -9.9518 2.00000 141 -9.7220 2.00000 142 -9.6846 2.00000 143 -9.5339 2.00000 144 -9.4391 2.00000 145 -9.4025 2.00000 146 -9.3684 2.00000 147 -9.3004 2.00000 148 -9.2658 2.00000 149 -9.1135 2.00000 150 -9.0379 2.00000 151 -8.9633 2.00000 152 -8.9339 2.00000 153 -8.8830 2.00000 154 -8.6671 2.00000 155 -8.4551 2.00000 156 -8.4074 2.00000 157 -8.3725 2.00000 158 -8.2893 2.00000 159 -8.2050 2.00000 160 -8.1466 2.00000 161 -7.9884 2.00000 162 -7.9820 2.00000 163 -7.9492 2.00000 164 -7.9408 2.00000 165 -7.9082 2.00000 166 -7.8383 2.00000 167 -7.7766 2.00000 168 -7.7688 2.00000 169 -7.7312 2.00000 170 -7.6431 2.00000 171 -7.6316 2.00000 172 -7.5715 2.00000 173 -7.5031 2.00000 174 -7.4830 2.00000 175 -7.4754 2.00000 176 -7.4172 2.00000 177 -7.3992 2.00000 178 -7.2852 2.00000 179 -7.2303 2.00000 180 -7.2142 2.00000 181 -7.1845 2.00000 182 -7.1695 2.00000 183 -7.1198 2.00000 184 -7.0899 2.00000 185 -7.0737 2.00000 186 -7.0454 2.00000 187 -7.0273 2.00000 188 -6.9501 2.00000 189 -6.9462 2.00000 190 -6.9018 2.00000 191 -6.9011 2.00000 192 -6.8264 2.00000 193 -6.8231 2.00000 194 -6.7357 2.00000 195 -6.7323 2.00000 196 -6.7122 2.00000 197 -6.6704 2.00000 198 -6.5560 2.00000 199 -6.4593 2.00000 200 -6.3952 2.00000 201 -6.3434 2.00000 202 -6.3190 2.00000 203 -6.2662 2.00000 204 -6.2355 2.00000 205 -6.2000 2.00000 206 -6.1520 2.00000 207 -6.1222 2.00000 208 -6.1004 2.00000 209 -6.0617 2.00000 210 -6.0449 2.00000 211 -6.0412 2.00000 212 -6.0409 2.00000 213 -6.0276 2.00000 214 -6.0118 2.00000 215 -6.0026 2.00000 216 -5.9909 2.00000 217 -5.9720 2.00000 218 -5.9690 2.00000 219 -5.9431 2.00000 220 -5.9225 2.00000 221 -5.8751 2.00000 222 -5.8594 2.00000 223 -5.8575 2.00000 224 -5.8212 2.00000 225 -5.7978 2.00000 226 -5.7764 2.00000 227 -5.7692 2.00000 228 -5.7640 2.00000 229 -5.7278 2.00000 230 -5.6913 2.00000 231 -5.6728 2.00000 232 -5.6512 2.00000 233 -5.6028 2.00000 234 -5.4873 2.00000 235 -5.4699 2.00000 236 -5.4693 2.00000 237 -5.3787 2.00000 238 -5.3353 2.00000 239 -5.2762 2.00000 240 -5.2687 2.00000 241 -5.1787 2.00000 242 -5.1681 2.00000 243 -5.1629 2.00000 244 -5.1509 2.00000 245 -5.1458 2.00000 246 -5.1157 2.00000 247 -5.1113 2.00000 248 -5.1016 2.00000 249 -5.0769 2.00000 250 -5.0440 2.00000 251 -5.0367 2.00000 252 -5.0110 2.00000 253 -4.9996 2.00000 254 -4.9604 2.00000 255 -4.9020 2.00000 256 -4.8999 2.00000 257 -4.8912 2.00000 258 -4.8731 2.00000 259 -4.8160 2.00000 260 -4.8153 2.00000 261 -4.7991 2.00000 262 -4.7474 2.00000 263 -4.7456 2.00000 264 -4.7116 2.00000 265 -4.6934 2.00000 266 -4.5781 2.00000 267 -4.4696 2.00000 268 -4.3690 2.00000 269 -3.8201 2.00000 270 -3.6607 2.00000 271 -3.6540 2.00000 272 -3.5200 2.00000 273 -3.1264 2.00000 274 -3.0763 2.00000 275 -3.0615 2.00000 276 -3.0464 2.00000 277 -2.9984 2.00000 278 -2.9361 2.00000 279 -2.9327 2.00000 280 -2.9147 2.00000 281 -0.0775 0.00000 282 -0.0432 0.00000 283 0.5437 0.00000 284 0.7086 0.00000 285 0.7411 0.00000 286 0.9005 0.00000 287 0.9362 0.00000 288 1.2248 0.00000 289 1.6028 0.00000 290 1.7039 0.00000 291 1.7198 0.00000 292 1.7742 0.00000 293 1.8615 0.00000 294 1.8798 0.00000 295 1.9670 0.00000 296 2.0691 0.00000 297 2.1090 0.00000 298 2.1383 0.00000 299 2.2194 0.00000 300 2.3450 0.00000 301 2.3735 0.00000 302 2.4223 0.00000 303 2.5105 0.00000 304 2.5340 0.00000 305 2.5879 0.00000 306 2.6366 0.00000 307 2.6792 0.00000 308 2.6816 0.00000 309 2.7637 0.00000 310 2.7921 0.00000 311 2.8268 0.00000 312 2.8917 0.00000 313 2.9073 0.00000 314 2.9970 0.00000 315 3.0246 0.00000 316 3.1061 0.00000 317 3.1614 0.00000 318 3.1687 0.00000 319 3.2151 0.00000 320 3.2253 0.00000 321 3.2397 0.00000 322 3.2654 0.00000 323 3.2712 0.00000 324 3.3567 0.00000 325 3.3815 0.00000 326 3.4135 0.00000 327 3.4472 0.00000 328 3.4669 0.00000 329 3.5378 0.00000 330 3.5745 0.00000 331 3.6047 0.00000 332 3.6504 0.00000 333 3.6716 0.00000 334 3.7258 0.00000 335 3.7481 0.00000 336 3.7536 0.00000 337 3.7692 0.00000 338 3.7973 0.00000 339 3.8025 0.00000 340 3.8181 0.00000 341 3.8662 0.00000 342 3.8888 0.00000 343 3.9093 0.00000 344 3.9165 0.00000 345 3.9602 0.00000 346 4.0418 0.00000 347 4.0418 0.00000 348 4.0903 0.00000 349 4.1033 0.00000 350 4.1197 0.00000 351 4.1527 0.00000 352 4.1636 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.094 -0.000 0.001 -0.001 -0.000 0.001 -0.001 -1.094 -1.336 -0.000 0.003 -0.002 -0.000 0.003 -0.002 -0.000 -0.000 -18.262 0.000 0.000 -17.963 0.000 0.000 0.001 0.003 0.000 -18.267 0.007 0.000 -17.967 0.007 -0.001 -0.002 0.000 0.007 -18.259 0.000 0.007 -17.960 -0.000 -0.000 -17.963 0.000 0.000 -17.661 0.000 0.000 0.001 0.003 0.000 -17.967 0.007 0.000 -17.665 0.006 -0.001 -0.002 0.000 0.007 -17.960 0.000 0.006 -17.658 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 0.000 0.000 0.002 -0.000 0.000 0.002 -0.000 0.000 -0.003 -0.001 0.000 0.003 0.001 0.000 0.003 0.001 0.005 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.022 0.000 -0.048 0.023 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.197 0.000 -0.225 0.097 0.000 0.191 -0.082 0.000 0.000 -0.008 0.007 0.001 0.000 0.000 3.128 0.000 0.000 -1.119 0.000 0.000 0.058 -0.035 0.000 0.000 0.000 0.047 -0.225 0.000 2.643 0.359 0.000 -0.692 -0.289 0.000 0.000 -0.043 0.007 0.006 -0.022 0.097 0.000 0.359 3.161 0.000 -0.289 -1.131 0.000 0.000 -0.015 -0.025 -0.026 0.000 0.000 -1.119 0.000 0.000 1.121 0.000 0.000 -0.050 0.028 0.000 0.000 0.000 -0.048 0.191 0.000 -0.692 -0.289 0.000 0.750 0.220 0.000 0.000 0.034 -0.005 -0.005 0.023 -0.082 0.000 -0.289 -1.131 0.000 0.220 1.111 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.058 0.000 0.000 -0.050 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.035 0.000 0.000 0.028 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.043 -0.015 0.000 0.034 0.012 0.000 0.000 0.005 -0.001 -0.000 -0.004 0.007 0.000 0.007 -0.025 0.000 -0.005 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.006 -0.026 0.000 -0.005 0.025 0.000 0.000 -0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130416 Edisp (eV): -9.53656 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127585.87650126858.74715************ -0.00000 -0.00000 700.19881 Hartree136585.23429136549.92861************ 0.00000 -0.00000 438.35558 E(xc) -2505.50463 -2509.35394 -2506.55453 -0.00000 0.00000 2.11718 Local ************************255010.55771 -0.00000 -0.00000 -1091.09198 n-local -683.05982 -691.70225 -680.64992 -0.00000 -0.00000 -2.87232 augment 154.22662 169.93378 156.15839 -0.00000 -0.00000 -2.49713 Kinetic 10153.07514 10373.03835 10181.96265 0.00000 0.00000 -44.43323 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.70752 -11.23983 -8.36427 0.00000 -0.00000 0.42543 ------------------------------------------------------------------------------------- Total -5.65905 -5.91103 -3.68433 0.00000 0.00000 0.20234 in kB -2.35252 -2.45727 -1.53161 0.00000 0.00000 0.08412 external pressure = -2.11 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.611E+02 -.946E-11 0.133E+04 0.605E+02 0.197E-13 -.133E+04 0.629E+00 0.000E+00 -.135E+01 0.587E-03 0.722E-12 0.131E-02 -.479E+02 0.354E-11 0.869E+03 0.475E+02 0.237E-13 -.866E+03 0.423E+00 0.000E+00 -.318E+01 0.656E-03 0.218E-11 -.157E-02 0.886E+02 -.631E+02 0.676E+03 -.888E+02 0.627E+02 -.673E+03 0.110E+00 0.331E+00 -.247E+01 -.993E-03 0.168E-02 -.471E-03 0.886E+02 0.631E+02 0.676E+03 -.888E+02 -.627E+02 -.673E+03 0.110E+00 -.331E+00 -.247E+01 -.993E-03 -.168E-02 -.471E-03 -.868E+02 0.425E-13 0.775E+03 0.864E+02 0.306E-13 -.774E+03 0.376E+00 0.000E+00 -.631E+00 0.171E-02 -.605E-12 -.873E-03 -.597E+02 -.353E-11 0.135E+04 0.584E+02 -.533E-14 -.134E+04 0.128E+01 0.000E+00 -.251E+01 -.419E-03 0.190E-11 0.616E-03 -.589E+01 -.478E+02 0.135E+04 0.701E+01 0.483E+02 -.135E+04 -.102E+01 -.404E+00 -.304E+01 0.722E-03 0.113E-02 0.499E-03 -.589E+01 0.478E+02 0.135E+04 0.701E+01 -.483E+02 -.135E+04 -.102E+01 0.404E+00 -.304E+01 0.722E-03 -.113E-02 0.499E-03 -.574E+01 0.216E+02 0.231E+03 0.540E+01 -.209E+02 -.230E+03 0.346E+00 -.647E+00 -.109E+01 0.148E-04 -.115E-03 -.370E-03 -.574E+01 -.216E+02 0.231E+03 0.540E+01 0.209E+02 -.230E+03 0.346E+00 0.647E+00 -.109E+01 0.148E-04 0.115E-03 -.370E-03 -.133E+02 0.644E+01 -.129E+03 0.133E+02 -.586E+01 0.131E+03 0.667E-01 -.574E+00 -.195E+01 0.382E-03 0.146E-04 0.429E-03 -.133E+02 -.644E+01 -.129E+03 0.133E+02 0.586E+01 0.131E+03 0.667E-01 0.574E+00 -.195E+01 0.382E-03 -.146E-04 0.429E-03 0.105E+02 -.281E-13 -.153E+03 -.108E+02 0.713E-14 0.155E+03 0.337E+00 0.000E+00 -.150E+01 -.271E-03 -.269E-12 0.348E-03 0.480E+01 0.690E-13 -.137E+03 -.455E+01 -.139E-13 0.139E+03 -.253E+00 0.000E+00 -.132E+01 0.113E-02 0.252E-12 -.500E-03 -.945E+00 0.181E+02 -.152E+03 0.630E+00 -.181E+02 0.154E+03 0.329E+00 -.709E-01 -.189E+01 -.361E-03 -.208E-03 0.870E-03 -.945E+00 -.181E+02 -.152E+03 0.630E+00 0.181E+02 0.154E+03 0.329E+00 0.709E-01 -.189E+01 -.361E-03 0.208E-03 0.870E-03 0.587E+01 0.269E+02 0.797E+02 -.616E+01 -.289E+02 -.756E+02 0.256E+00 0.199E+01 -.416E+01 -.282E-02 0.603E-03 -.117E-02 0.587E+01 -.269E+02 0.797E+02 -.616E+01 0.289E+02 -.756E+02 0.256E+00 -.199E+01 -.416E+01 -.282E-02 -.603E-03 -.117E-02 -.236E+01 0.126E+02 0.105E+03 0.371E+01 -.132E+02 -.104E+03 -.131E+01 0.575E+00 -.520E+00 0.112E-02 0.969E-03 -.551E-03 -.236E+01 -.126E+02 0.105E+03 0.371E+01 0.132E+02 -.104E+03 -.131E+01 -.575E+00 -.520E+00 0.112E-02 -.969E-03 -.551E-03 0.215E+02 0.431E+02 -.860E+03 -.198E+02 -.436E+02 0.867E+03 -.178E+01 0.493E+00 -.682E+01 -.134E-02 -.294E-02 0.384E-02 0.215E+02 -.431E+02 -.860E+03 -.198E+02 0.436E+02 0.867E+03 -.178E+01 -.493E+00 -.682E+01 -.134E-02 0.294E-02 0.384E-02 -.685E+01 0.150E+02 -.847E+03 0.762E+01 -.137E+02 0.855E+03 -.788E+00 -.128E+01 -.768E+01 0.501E-02 0.285E-02 -.207E-02 -.685E+01 -.150E+02 -.847E+03 0.762E+01 0.137E+02 0.855E+03 -.788E+00 0.128E+01 -.768E+01 0.501E-02 -.285E-02 -.207E-02 0.126E+02 0.206E-11 0.864E+03 -.125E+02 -.189E-13 -.864E+03 -.160E+00 0.000E+00 0.128E+00 -.324E-03 0.545E-12 -.120E-02 -.672E+02 0.205E-11 0.290E+03 0.674E+02 -.164E-13 -.289E+03 -.193E+00 0.000E+00 -.759E+00 0.278E-03 0.280E-11 0.716E-03 -.487E+02 -.543E+02 0.622E+03 0.491E+02 0.546E+02 -.621E+03 -.338E+00 -.249E+00 -.696E+00 -.767E-04 0.587E-03 0.754E-04 -.487E+02 0.543E+02 0.622E+03 0.491E+02 -.546E+02 -.621E+03 -.338E+00 0.249E+00 -.696E+00 -.767E-04 -.587E-03 0.754E-04 0.143E+02 0.766E-12 0.100E+04 -.138E+02 -.356E-14 -.100E+04 -.595E+00 0.000E+00 0.568E+00 0.440E-03 0.113E-11 -.224E-02 0.270E+02 -.922E-12 0.110E+04 -.275E+02 -.310E-14 -.110E+04 0.561E+00 0.000E+00 0.630E+00 -.805E-04 0.221E-11 0.217E-02 0.480E+02 -.350E+02 0.110E+04 -.485E+02 0.354E+02 -.110E+04 0.522E+00 -.404E+00 0.102E+01 0.145E-02 -.424E-03 -.392E-02 0.480E+02 0.350E+02 0.110E+04 -.485E+02 -.354E+02 -.110E+04 0.522E+00 0.404E+00 0.102E+01 0.145E-02 0.424E-03 -.392E-02 -.137E+03 -.148E+03 -.144E+03 0.163E+03 0.178E+03 0.162E+03 -.251E+02 -.296E+02 -.179E+02 0.191E-02 -.262E-03 0.130E-02 -.137E+03 0.148E+03 -.144E+03 0.163E+03 -.178E+03 0.162E+03 -.251E+02 0.296E+02 -.179E+02 0.191E-02 0.262E-03 0.130E-02 -.128E+03 0.247E+03 -.258E+02 0.154E+03 -.283E+03 0.315E+02 -.268E+02 0.360E+02 -.575E+01 0.693E-03 -.514E-02 -.418E-03 -.128E+03 -.247E+03 -.258E+02 0.154E+03 0.283E+03 0.315E+02 -.268E+02 -.360E+02 -.575E+01 0.693E-03 0.514E-02 -.418E-03 0.237E+03 0.608E+02 -.131E+03 -.280E+03 -.672E+02 0.147E+03 0.426E+02 0.632E+01 -.163E+02 -.103E-01 -.183E-02 0.491E-02 0.237E+03 -.608E+02 -.131E+03 -.280E+03 0.672E+02 0.147E+03 0.426E+02 -.632E+01 -.163E+02 -.103E-01 0.183E-02 0.491E-02 -.926E+02 -.198E+03 -.857E+02 0.107E+03 0.236E+03 0.974E+02 -.145E+02 -.380E+02 -.118E+02 -.172E-02 0.115E-03 -.682E-02 -.926E+02 0.198E+03 -.857E+02 0.107E+03 -.236E+03 0.974E+02 -.145E+02 0.380E+02 -.118E+02 -.172E-02 -.115E-03 -.682E-02 -.665E+02 0.216E+03 -.696E+02 0.750E+02 -.255E+03 0.815E+02 -.850E+01 0.398E+02 -.119E+02 -.338E-02 -.135E-01 0.410E-04 -.665E+02 -.216E+03 -.696E+02 0.750E+02 0.255E+03 0.815E+02 -.850E+01 -.398E+02 -.119E+02 -.338E-02 0.135E-01 0.410E-04 0.204E+03 -.308E+02 0.874E+01 -.242E+03 0.418E+02 -.170E+01 0.377E+02 -.110E+02 -.707E+01 -.440E-02 0.698E-02 -.315E-02 0.204E+03 0.308E+02 0.874E+01 -.242E+03 -.418E+02 -.170E+01 0.377E+02 0.110E+02 -.707E+01 -.440E-02 -.698E-02 -.315E-02 0.158E+02 -.201E+02 0.612E+03 -.212E+02 0.307E+02 -.645E+03 0.539E+01 -.106E+02 0.328E+02 -.987E-02 -.210E-02 0.645E-02 0.158E+02 0.201E+02 0.612E+03 -.212E+02 -.307E+02 -.645E+03 0.539E+01 0.106E+02 0.328E+02 -.987E-02 0.210E-02 0.645E-02 -.668E+02 0.192E+02 0.651E+03 0.747E+02 -.184E+02 -.692E+03 -.789E+01 -.805E+00 0.413E+02 0.387E-02 0.343E-02 -.120E-01 -.668E+02 -.192E+02 0.651E+03 0.747E+02 0.184E+02 -.692E+03 -.789E+01 0.805E+00 0.413E+02 0.387E-02 -.343E-02 -.120E-01 0.131E+03 0.687E-12 -.163E+03 -.943E+02 0.300E-13 0.179E+03 -.362E+02 0.000E+00 -.163E+02 -.694E-03 0.135E-11 0.477E-02 -.373E+02 0.464E+02 0.626E+03 0.594E+02 -.287E+02 -.632E+03 -.221E+02 -.177E+02 0.553E+01 0.186E-02 -.146E-01 -.933E-02 -.373E+02 -.464E+02 0.626E+03 0.594E+02 0.287E+02 -.632E+03 -.221E+02 0.177E+02 0.553E+01 0.186E-02 0.146E-01 -.933E-02 -.186E+03 -.113E+03 -.221E+03 0.209E+03 0.111E+03 0.257E+03 -.223E+02 0.224E+01 -.368E+02 0.185E-02 0.130E-01 0.321E-02 -.186E+03 0.113E+03 -.221E+03 0.209E+03 -.111E+03 0.257E+03 -.223E+02 -.224E+01 -.368E+02 0.185E-02 -.130E-01 0.321E-02 -.231E+02 0.156E+03 -.300E+03 -.480E+01 -.148E+03 0.326E+03 0.279E+02 -.837E+01 -.260E+02 -.651E-02 -.108E-01 0.218E-01 -.231E+02 -.156E+03 -.300E+03 -.480E+01 0.148E+03 0.326E+03 0.279E+02 0.837E+01 -.260E+02 -.651E-02 0.108E-01 0.218E-01 0.475E+02 0.674E+02 0.542E+03 -.571E+02 -.424E+02 -.558E+03 0.961E+01 -.250E+02 0.162E+02 0.512E-02 -.468E-02 0.309E-03 0.475E+02 -.674E+02 0.542E+03 -.571E+02 0.424E+02 -.558E+03 0.961E+01 0.250E+02 0.162E+02 0.512E-02 0.468E-02 0.309E-03 0.738E+02 -.250E+03 -.654E+03 -.845E+02 0.285E+03 0.643E+03 0.107E+02 -.348E+02 0.112E+02 0.102E-01 0.471E-02 -.746E-02 0.738E+02 0.250E+03 -.654E+03 -.845E+02 -.285E+03 0.643E+03 0.107E+02 0.348E+02 0.112E+02 0.102E-01 -.471E-02 -.746E-02 0.133E+03 0.288E+03 -.747E+03 -.149E+03 -.321E+03 0.740E+03 0.161E+02 0.334E+02 0.634E+01 -.384E-02 0.105E-02 0.965E-02 0.133E+03 -.288E+03 -.747E+03 -.149E+03 0.321E+03 0.740E+03 0.161E+02 -.334E+02 0.634E+01 -.384E-02 -.105E-02 0.965E-02 -.260E+03 0.205E+02 -.650E+03 0.297E+03 -.152E+02 0.637E+03 -.362E+02 -.531E+01 0.138E+02 -.118E-02 -.115E-01 0.115E-01 -.260E+03 -.205E+02 -.650E+03 0.297E+03 0.152E+02 0.637E+03 -.362E+02 0.531E+01 0.138E+02 -.118E-02 0.115E-01 0.115E-01 0.183E+03 -.198E+03 -.726E+03 -.204E+03 0.226E+03 0.717E+03 0.209E+02 -.279E+02 0.813E+01 0.329E-02 -.466E-02 0.421E-02 0.183E+03 0.198E+03 -.726E+03 -.204E+03 -.226E+03 0.717E+03 0.209E+02 0.279E+02 0.813E+01 0.329E-02 0.466E-02 0.421E-02 0.135E+03 0.221E+03 -.660E+03 -.152E+03 -.247E+03 0.649E+03 0.171E+02 0.263E+02 0.113E+02 0.107E-01 0.634E-02 -.287E-02 0.135E+03 -.221E+03 -.660E+03 -.152E+03 0.247E+03 0.649E+03 0.171E+02 -.263E+02 0.113E+02 0.107E-01 -.634E-02 -.287E-02 -.280E+03 0.518E+02 -.747E+03 0.320E+03 -.590E+02 0.742E+03 -.398E+02 0.720E+01 0.520E+01 0.123E-01 0.390E-02 -.369E-02 -.280E+03 -.518E+02 -.747E+03 0.320E+03 0.590E+02 0.742E+03 -.398E+02 -.720E+01 0.520E+01 0.123E-01 -.390E-02 -.369E-02 -.134E+01 0.482E+02 -.125E+04 0.601E+01 -.474E+02 0.131E+04 -.467E+01 -.875E+00 -.531E+02 -.212E-02 -.175E-02 0.147E-02 -.134E+01 -.482E+02 -.125E+04 0.601E+01 0.474E+02 0.131E+04 -.467E+01 0.875E+00 -.531E+02 -.212E-02 0.175E-02 0.147E-02 0.317E+02 0.227E+02 -.125E+04 -.386E+02 -.240E+02 0.130E+04 0.688E+01 0.132E+01 -.536E+02 0.672E-02 0.787E-02 -.622E-02 0.317E+02 -.227E+02 -.125E+04 -.386E+02 0.240E+02 0.130E+04 0.688E+01 -.132E+01 -.536E+02 0.672E-02 -.787E-02 -.622E-02 -.131E+03 -.148E-11 -.605E+03 0.100E+03 0.284E-13 0.586E+03 0.312E+02 0.000E+00 0.185E+02 -.135E-01 0.643E-12 -.909E-02 0.140E+03 -.171E-11 -.260E+03 -.104E+03 0.866E-14 0.269E+03 -.355E+02 0.000E+00 -.857E+01 -.625E-02 0.495E-12 -.416E-02 -.143E+03 -.109E-11 -.571E+03 0.112E+03 0.435E-13 0.561E+03 0.310E+02 0.000E+00 0.102E+02 0.270E-02 0.190E-12 0.139E-01 -.272E+01 -.669E+02 0.901E+03 -.541E+01 0.994E+02 -.907E+03 0.813E+01 -.325E+02 0.559E+01 0.498E-02 -.198E-02 0.211E-02 -.272E+01 0.669E+02 0.901E+03 -.541E+01 -.994E+02 -.907E+03 0.813E+01 0.325E+02 0.559E+01 0.498E-02 0.198E-02 0.211E-02 0.125E+03 -.128E+03 -.576E+03 -.124E+03 0.127E+03 0.537E+03 -.306E+00 0.106E+01 0.383E+02 0.434E-02 -.355E-02 -.793E-02 0.125E+03 0.128E+03 -.576E+03 -.124E+03 -.127E+03 0.537E+03 -.306E+00 -.106E+01 0.383E+02 0.434E-02 0.355E-02 -.793E-02 0.102E+03 0.169E+03 -.537E+03 -.109E+03 -.170E+03 0.502E+03 0.695E+01 0.106E+01 0.357E+02 -.337E-03 0.465E-03 0.211E-02 0.102E+03 -.169E+03 -.537E+03 -.109E+03 0.170E+03 0.502E+03 0.695E+01 -.106E+01 0.357E+02 -.337E-03 -.465E-03 0.211E-02 0.139E+02 0.351E+01 0.867E+03 0.735E+01 0.612E+01 -.843E+03 -.212E+02 -.962E+01 -.236E+02 -.841E-02 0.204E-02 0.234E-02 0.139E+02 -.351E+01 0.867E+03 0.735E+01 -.612E+01 -.843E+03 -.212E+02 0.962E+01 -.236E+02 -.841E-02 -.204E-02 0.234E-02 0.634E+02 -.425E-12 0.278E+03 -.403E+02 -.142E-13 -.245E+03 -.230E+02 0.000E+00 -.322E+02 -.109E-01 0.242E-11 0.439E-02 -.132E+03 0.163E-12 -.942E+03 0.135E+03 0.109E-13 0.902E+03 -.293E+01 0.000E+00 0.400E+02 -.795E-02 -.102E-11 -.141E-01 0.405E+02 0.885E-14 0.891E+02 -.422E+02 -.503E-15 -.974E+02 0.168E+01 0.000E+00 0.832E+01 -.560E-04 0.230E-12 -.132E-03 0.912E+02 0.354E-12 -.885E+02 -.985E+02 -.687E-14 0.930E+02 0.721E+01 0.000E+00 -.448E+01 -.220E-04 0.197E-12 0.567E-04 0.535E+02 0.102E+02 0.149E+03 -.593E+02 -.104E+02 -.153E+03 0.578E+01 0.179E+00 0.378E+01 0.262E-03 -.678E-03 -.451E-03 0.535E+02 -.102E+02 0.149E+03 -.593E+02 0.104E+02 -.153E+03 0.578E+01 -.179E+00 0.378E+01 0.262E-03 0.678E-03 -.451E-03 -.148E+01 0.537E+02 0.306E+02 0.130E+01 -.590E+02 -.254E+02 0.158E+00 0.528E+01 -.519E+01 0.115E-03 -.662E-03 -.698E-03 -.148E+01 -.537E+02 0.306E+02 0.130E+01 0.590E+02 -.254E+02 0.158E+00 -.528E+01 -.519E+01 0.115E-03 0.662E-03 -.698E-03 -.422E+02 -.660E+01 0.732E+02 0.450E+02 0.495E+01 -.808E+02 -.280E+01 0.171E+01 0.754E+01 0.368E-03 0.770E-03 -.165E-03 -.422E+02 0.660E+01 0.732E+02 0.450E+02 -.495E+01 -.808E+02 -.280E+01 -.171E+01 0.754E+01 0.368E-03 -.770E-03 -.165E-03 0.200E+02 -.444E+02 -.175E+02 -.270E+02 0.477E+02 0.169E+02 0.705E+01 -.337E+01 0.560E+00 0.818E-03 0.635E-03 0.101E-04 0.200E+02 0.444E+02 -.175E+02 -.270E+02 -.477E+02 0.169E+02 0.705E+01 0.337E+01 0.560E+00 0.818E-03 -.635E-03 0.101E-04 -.652E+02 0.263E+02 -.609E+02 0.731E+02 -.253E+02 0.624E+02 -.788E+01 -.112E+01 -.153E+01 -.564E-03 -.672E-03 0.120E-02 -.652E+02 -.263E+02 -.609E+02 0.731E+02 0.253E+02 0.624E+02 -.788E+01 0.112E+01 -.153E+01 -.564E-03 0.672E-03 0.120E-02 -.322E+01 0.534E+02 0.515E+02 0.227E+01 -.575E+02 -.586E+02 0.984E+00 0.405E+01 0.714E+01 -.325E-03 -.971E-03 0.757E-03 -.322E+01 -.534E+02 0.515E+02 0.227E+01 0.575E+02 -.586E+02 0.984E+00 -.405E+01 0.714E+01 -.325E-03 0.971E-03 0.757E-03 0.936E+01 0.886E+02 0.979E+02 -.949E+01 -.965E+02 -.993E+02 0.153E+00 0.786E+01 0.131E+01 0.264E-03 -.215E-03 -.114E-03 0.936E+01 -.886E+02 0.979E+02 -.949E+01 0.965E+02 -.993E+02 0.153E+00 -.786E+01 0.131E+01 0.264E-03 0.215E-03 -.114E-03 -.150E+02 0.309E+01 0.133E+02 0.185E+02 -.195E+01 -.725E+01 -.345E+01 -.116E+01 -.605E+01 0.290E-03 -.202E-03 -.117E-03 -.150E+02 -.309E+01 0.133E+02 0.185E+02 0.195E+01 -.725E+01 -.345E+01 0.116E+01 -.605E+01 0.290E-03 0.202E-03 -.117E-03 -.348E+02 0.324E-12 -.220E+03 0.356E+02 -.182E-14 0.228E+03 -.718E+00 0.000E+00 -.850E+01 -.250E-03 -.207E-13 -.580E-03 -.952E+02 -.236E-12 -.589E+02 0.103E+03 0.524E-16 0.555E+02 -.776E+01 0.000E+00 0.349E+01 -.788E-05 0.764E-13 -.865E-03 0.442E+02 -.850E-13 0.530E+02 -.470E+02 -.161E-14 -.607E+02 0.273E+01 0.000E+00 0.765E+01 -.411E-03 0.135E-12 0.133E-03 -.398E+02 0.753E-12 -.180E+03 0.410E+02 -.423E-15 0.187E+03 -.109E+01 0.000E+00 -.700E+01 -.987E-04 -.443E-13 0.278E-03 0.936E+02 0.365E-12 -.115E+03 -.100E+03 0.583E-15 0.120E+03 0.667E+01 0.000E+00 -.521E+01 -.439E-03 0.716E-13 -.378E-03 -.105E+03 -.336E-13 -.515E+02 0.112E+03 -.440E-14 0.478E+02 -.761E+01 0.000E+00 0.378E+01 0.549E-03 0.286E-14 0.423E-03 -.507E+02 0.220E+02 0.970E+02 0.558E+02 -.244E+02 -.932E+02 -.508E+01 0.237E+01 -.379E+01 0.232E-03 -.143E-03 -.419E-04 -.507E+02 -.220E+02 0.970E+02 0.558E+02 0.244E+02 -.932E+02 -.508E+01 -.237E+01 -.379E+01 0.232E-03 0.143E-03 -.419E-04 0.198E+02 0.487E+02 0.193E+03 -.219E+02 -.548E+02 -.197E+03 0.212E+01 0.609E+01 0.401E+01 0.260E-03 -.335E-03 -.166E-04 0.198E+02 -.487E+02 0.193E+03 -.219E+02 0.548E+02 -.197E+03 0.212E+01 -.609E+01 0.401E+01 0.260E-03 0.335E-03 -.166E-04 0.627E+02 -.186E+02 -.168E+03 -.694E+02 0.168E+02 0.173E+03 0.661E+01 0.181E+01 -.452E+01 -.525E-04 -.619E-03 -.364E-03 0.627E+02 0.186E+02 -.168E+03 -.694E+02 -.168E+02 0.173E+03 0.661E+01 -.181E+01 -.452E+01 -.525E-04 0.619E-03 -.364E-03 -.976E+01 -.461E+02 -.162E+03 0.155E+02 0.495E+02 0.166E+03 -.579E+01 -.338E+01 -.376E+01 -.173E-03 -.641E-03 -.491E-03 -.976E+01 0.461E+02 -.162E+03 0.155E+02 -.495E+02 0.166E+03 -.579E+01 0.338E+01 -.376E+01 -.173E-03 0.641E-03 -.491E-03 0.457E+02 0.166E+02 -.187E+03 -.504E+02 -.139E+02 0.193E+03 0.471E+01 -.263E+01 -.614E+01 -.345E-03 0.261E-03 0.522E-03 0.457E+02 -.166E+02 -.187E+03 -.504E+02 0.139E+02 0.193E+03 0.471E+01 0.263E+01 -.614E+01 -.345E-03 -.261E-03 0.522E-03 -.114E+02 0.506E+02 -.135E+03 0.171E+02 -.538E+02 0.137E+03 -.561E+01 0.320E+01 -.232E+01 -.431E-03 0.265E-03 0.174E-04 -.114E+02 -.506E+02 -.135E+03 0.171E+02 0.538E+02 0.137E+03 -.561E+01 -.320E+01 -.232E+01 -.431E-03 -.265E-03 0.174E-04 0.178E+02 0.691E+02 0.167E+03 -.191E+02 -.766E+02 -.169E+03 0.129E+01 0.754E+01 0.164E+01 -.516E-03 -.113E-03 0.458E-04 0.178E+02 -.691E+02 0.167E+03 -.191E+02 0.766E+02 -.169E+03 0.129E+01 -.754E+01 0.164E+01 -.516E-03 0.113E-03 0.458E-04 0.459E+02 -.376E+02 0.198E+03 -.504E+02 0.425E+02 -.203E+03 0.444E+01 -.490E+01 0.436E+01 -.444E-03 0.772E-04 0.496E-04 0.459E+02 0.376E+02 0.198E+03 -.504E+02 -.425E+02 -.203E+03 0.444E+01 0.490E+01 0.436E+01 -.444E-03 -.772E-04 0.496E-04 -.169E+02 0.228E-12 0.146E+03 0.197E+02 0.665E-15 -.153E+03 -.279E+01 0.000E+00 0.678E+01 -.477E-03 0.299E-12 -.243E-04 0.623E+02 -.124E-12 -.208E+03 -.696E+02 0.145E-14 0.212E+03 0.736E+01 0.000E+00 -.416E+01 -.817E-03 -.151E-12 -.573E-03 0.853E+02 0.266E-12 0.525E+02 -.936E+02 -.228E-14 -.531E+02 0.824E+01 0.000E+00 0.563E+00 0.106E-04 0.294E-12 0.318E-03 -.823E+02 0.140E-12 -.207E+03 0.888E+02 -.209E-14 0.212E+03 -.653E+01 0.000E+00 -.542E+01 -.145E-03 -.140E-12 0.275E-04 ----------------------------------------------------------------------------------------------- 0.661E+02 0.121E-10 0.132E+03 -.853E-13 -.130E-12 -.824E-12 -.662E+02 0.000E+00 -.132E+03 0.230E-02 -.211E-10 0.108E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.93023 8.02780 1.58142 0.003313 0.000000 -0.002038 4.45141 8.02780 4.10567 0.001334 0.000000 -0.007468 5.59515 13.18760 4.54827 -0.002254 0.001441 0.005846 5.59515 2.86800 4.54827 -0.002254 -0.001441 0.005846 0.03883 0.00000 4.19929 -0.002997 0.000000 0.005918 3.42090 0.00000 1.33940 0.001570 0.000000 -0.001550 2.87618 4.95346 2.19581 0.005313 0.002422 -0.007409 2.87618 11.10214 2.19581 0.005313 -0.002422 -0.007409 8.88268 12.19026 3.26359 -0.006195 0.008003 0.007002 8.88268 3.86534 3.26359 -0.006195 -0.008003 0.007002 1.39196 12.18209 7.97306 0.008575 0.003605 0.019635 1.39196 3.87351 7.97306 0.008575 -0.003605 0.019635 8.39809 0.00000 8.23339 0.018831 0.000000 -0.006381 3.47011 8.02780 7.99965 0.000888 0.000000 -0.019033 6.14228 11.81086 8.21420 0.023333 -0.003439 0.003870 6.14228 4.24474 8.21420 0.023333 0.003439 0.003870 8.52729 13.36507 6.15319 -0.040131 0.006427 0.007500 8.52729 2.69053 6.15319 -0.040131 -0.006427 0.007500 3.78811 10.75396 5.96246 0.024435 -0.013499 0.005117 3.78811 5.30164 5.96246 0.024435 0.013499 0.005117 8.52324 13.27971 9.89041 -0.013042 -0.012310 0.030357 8.52324 2.77589 9.89041 -0.013042 0.012310 0.030357 3.55141 10.75816 9.82689 0.026147 0.023900 -0.011340 3.55141 5.29744 9.82689 0.026147 -0.023900 -0.011340 1.37026 8.02780 2.80098 0.002801 0.000000 0.000282 7.54363 8.02780 4.89090 -0.000223 0.000000 0.010675 2.77683 14.11779 3.69026 -0.001174 0.000704 0.002114 2.77683 1.93781 3.69026 -0.001174 -0.000704 0.002114 6.45815 0.00000 1.98243 -0.003492 0.000000 0.009325 0.41888 0.00000 1.01783 -0.001401 0.000000 0.003064 5.69205 5.70501 1.18858 -0.000966 -0.003781 -0.000594 5.69205 10.35059 1.18858 -0.000966 0.003781 -0.000594 4.73258 11.69197 6.60883 0.007198 -0.025058 -0.003175 4.73258 4.36363 6.60883 0.007198 0.025058 -0.003175 9.48298 12.28265 6.43378 0.020293 -0.011973 0.006268 9.48298 3.77295 6.43378 0.020293 0.011973 0.006268 7.18463 13.07617 6.66035 0.017828 -0.005809 -0.016899 7.18463 2.97943 6.66035 0.017828 0.005809 -0.016899 9.04235 14.68588 6.61051 0.000136 -0.002549 -0.005355 9.04235 1.36972 6.61051 0.000136 0.002549 -0.005355 3.99668 9.36678 6.43382 0.003008 0.004566 0.009267 3.99668 6.68882 6.43382 0.003008 -0.004566 0.009267 2.37233 11.19834 6.21312 -0.035325 0.022143 -0.016607 2.37233 4.85726 6.21312 -0.035325 -0.022143 -0.016607 8.41595 13.49814 4.62481 0.003277 -0.012447 0.000442 8.41595 2.55746 4.62481 0.003277 0.012447 0.000442 4.03467 10.77270 4.48292 -0.005226 0.021174 -0.028876 4.03467 5.28290 4.48292 -0.005226 -0.021174 -0.028876 1.51384 8.02780 7.09756 -0.001681 0.000000 -0.015435 7.79019 10.51756 3.22330 0.000472 0.002410 -0.001991 7.79019 5.53804 3.22330 0.000472 -0.002410 -0.001991 2.09841 14.01501 7.09901 -0.011081 -0.020989 0.000061 2.09841 2.04059 7.09901 -0.011081 0.020989 0.000061 7.27780 10.15098 7.47219 0.030651 -0.011628 -0.008433 7.27780 5.90462 7.47219 0.030651 0.011628 -0.008433 0.80758 11.00055 4.01175 -0.002830 -0.004656 0.001549 0.80758 5.05505 4.01175 -0.002830 0.004656 0.001549 2.94585 11.99134 9.18971 0.022341 0.000428 -0.004805 2.94585 4.06426 9.18971 0.022341 -0.000428 -0.004805 7.74501 12.06782 9.41709 0.017508 0.004715 0.005128 7.74501 3.98778 9.41709 0.017508 -0.004715 0.005128 0.23939 13.24855 9.18853 0.003978 -0.017186 0.007794 0.23939 2.80705 9.18853 0.003978 0.017186 0.007794 7.77187 14.50741 9.37755 -0.014584 0.010008 0.007734 7.77187 1.54819 9.37755 -0.014584 -0.010008 0.007734 2.83816 9.56803 9.15498 -0.007603 -0.017823 0.011680 2.83816 6.48757 9.15498 -0.007603 0.017823 0.011680 4.98608 10.71624 9.42164 -0.017635 0.005409 -0.007895 4.98608 5.33936 9.42164 -0.017635 -0.005409 -0.007895 8.64901 13.31385 11.32480 0.006436 0.002334 -0.030283 8.64901 2.74175 11.32480 0.006436 -0.002334 -0.030283 3.36646 10.72244 11.25119 -0.011489 -0.001895 -0.004943 3.36646 5.33316 11.25119 -0.011489 0.001895 -0.004943 5.35637 8.02780 8.75083 0.052506 0.000000 -0.030551 6.51903 0.00000 7.33224 0.003881 0.000000 0.013491 0.75327 0.00000 8.81250 0.000841 0.000000 -0.007543 0.59935 2.95697 2.00368 -0.010327 -0.004352 0.001716 0.59935 13.09863 2.00368 -0.010327 0.004352 0.001716 5.28080 13.63874 8.75019 -0.013936 0.010065 0.004551 5.28080 2.41686 8.75019 -0.013936 -0.010065 0.004551 0.40746 10.38498 8.60268 0.006855 -0.004427 0.006019 0.40746 5.67062 8.60268 0.006855 0.004427 0.006019 7.30647 3.10324 2.05215 0.001871 0.001674 0.010309 7.30647 12.95236 2.05215 0.001871 -0.001674 0.010309 5.36090 0.00000 4.81187 0.027072 0.000000 -0.012944 1.03093 0.00000 11.39140 -0.038934 0.000000 0.059867 1.29908 8.02780 6.15260 0.006543 0.000000 0.004822 0.67495 8.02780 7.58752 -0.018186 0.000000 0.030984 6.94326 10.47426 2.67478 0.005699 -0.009122 -0.010676 6.94326 5.58134 2.67478 0.005699 0.009122 -0.010676 7.75319 9.79713 3.91277 0.006199 -0.010230 -0.004266 7.75319 6.25847 3.91277 0.006199 0.010230 -0.004266 2.40696 13.82027 6.19192 -0.002776 0.015418 0.006207 2.40696 2.23533 6.19192 -0.002776 -0.015418 0.006207 1.20887 14.43603 6.99207 -0.001249 0.011995 -0.001908 1.20887 1.61957 6.99207 -0.001249 -0.011995 -0.001908 8.24137 10.27542 7.63140 -0.018350 -0.004860 0.026728 8.24137 5.78018 7.63140 -0.018350 0.004860 0.026728 7.18446 9.67861 6.62371 0.000696 0.006818 0.014549 7.18446 6.37699 6.62371 0.000696 -0.006818 0.014549 0.79425 10.02739 3.85876 -0.000165 -0.007748 -0.006013 0.79425 6.02821 3.85876 -0.000165 0.007748 -0.006013 1.31142 11.14493 4.87858 0.002876 0.005561 0.000624 1.31142 4.91067 4.87858 0.002876 -0.005561 0.000624 5.45960 8.02780 9.71676 0.002002 0.000000 -0.016381 6.24722 8.02780 8.36773 -0.050469 0.000000 0.011793 6.17416 0.00000 6.41491 -0.001344 0.000000 -0.015505 0.92479 0.00000 9.80519 -0.025671 0.000000 0.015694 5.74216 0.00000 7.91547 -0.004520 0.000000 0.005734 1.62259 0.00000 8.38625 0.005234 0.000000 -0.009907 1.35821 2.59476 2.57025 0.002094 0.003677 0.001568 1.35821 13.46084 2.57025 0.002094 -0.003677 0.001568 0.32528 2.14821 1.48839 0.000836 0.002266 0.000343 0.32528 13.90739 1.48839 0.000836 -0.002266 0.000343 4.50930 13.43200 9.31885 -0.003234 -0.004318 -0.017695 4.50930 2.62360 9.31885 -0.003234 0.004318 -0.017695 6.01270 14.07198 9.26556 0.011566 -0.004203 -0.007687 6.01270 1.98362 9.26556 0.011566 0.004203 -0.007687 9.46128 10.69319 9.35758 0.002333 0.005088 0.006697 9.46128 5.36241 9.35758 0.002333 -0.005088 0.006697 1.23524 9.92206 8.96605 0.006520 0.006866 -0.004633 1.23524 6.13354 8.96605 0.006520 -0.006866 -0.004633 7.12754 2.15508 1.82903 -0.004566 0.008629 0.001060 7.12754 13.90052 1.82903 -0.004566 -0.008629 0.001060 6.74359 3.69651 1.49926 -0.006586 0.001483 -0.002925 6.74359 12.35909 1.49926 -0.006586 -0.001483 -0.002925 5.71588 0.00000 3.87763 -0.014697 0.000000 0.010072 0.19845 0.00000 11.89484 0.027520 0.000000 -0.036620 4.38792 0.00000 4.72327 -0.029045 0.000000 -0.005688 1.76121 0.00000 12.02813 -0.037172 0.000000 -0.009325 ----------------------------------------------------------------------------------- total drift: -0.052336 -0.000000 -0.001536 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4537537294 eV energy without entropy= -680.4537537294 energy(sigma->0) = -680.45375373 d Force = 0.5561063E-04[-0.613E-05, 0.117E-03] d Energy = 0.5860840E-04-0.300E-05 d Force =-0.1020875E+01[-0.102E+01,-0.102E+01] d Ewald =-0.1020875E+01 0.470E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.3182314E-03 (-0.1228546E-01) number of electron 559.9999982 magnetization augmentation part 34.9557835 magnetization free energy = -0.670917518591E+03 energy without entropy= -0.670917518591E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2702585E-03 (-0.3186620E-03) number of electron 559.9999982 magnetization augmentation part 34.9559133 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9780 0.9780 free energy = -0.670917788849E+03 energy without entropy= -0.670917788849E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2886209E-04 (-0.9156717E-05) number of electron 559.9999982 magnetization augmentation part 34.9558221 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4258 1.0043 1.8473 free energy = -0.670917759987E+03 energy without entropy= -0.670917759987E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2123357E-05 (-0.7217744E-05) number of electron 559.9999982 magnetization augmentation part 34.9558221 magnetization free energy = -0.670917757864E+03 energy without entropy= -0.670917757864E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0970 2 -39.8244 3 -39.5975 4 -39.5975 5 -39.9208 6 -40.5901 7 -40.5008 8 -40.5008 9 -44.2227 10 -44.2227 11 -42.3887 12 -42.3887 13 -42.3329 14 -42.3744 15 -42.3171 16 -42.3171 17 -99.0714 18 -99.0714 19 -98.7551 20 -98.7551 21 -97.1093 22 -97.1093 23 -97.1892 24 -97.1892 25 -98.1871 26 -98.3770 27 -98.2064 28 -98.2064 29 -98.1053 30 -97.5126 31 -98.1374 32 -98.1374 33 -78.2974 34 -78.2974 35 -78.5282 36 -78.5282 37 -78.5099 38 -78.5099 39 -78.6855 40 -78.6855 41 -78.2972 42 -78.2972 43 -78.4382 44 -78.4382 45 -78.9707 46 -78.9707 47 -78.2770 48 -78.2770 49 -79.3756 50 -80.3111 51 -80.3111 52 -78.9135 53 -78.9135 54 -79.0330 55 -79.0330 56 -80.0097 57 -80.0097 58 -76.9865 59 -76.9865 60 -76.8919 61 -76.8919 62 -76.8347 63 -76.8347 64 -77.0004 65 -77.0004 66 -77.1762 67 -77.1762 68 -76.9048 69 -76.9048 70 -76.1928 71 -76.1928 72 -76.2624 73 -76.2624 74 -78.5447 75 -78.6234 76 -77.9769 77 -80.2238 78 -80.2238 79 -78.1554 80 -78.1554 81 -78.5220 82 -78.5220 83 -80.3663 84 -80.3663 85 -79.5716 86 -77.9618 87 -43.4414 88 -43.2046 89 -43.3238 90 -43.3238 91 -43.5601 92 -43.5601 93 -42.7804 94 -42.7804 95 -42.4177 96 -42.4177 97 -42.4593 98 -42.4593 99 -42.9050 100 -42.9050 101 -43.6558 102 -43.6558 103 -42.6816 104 -42.6816 105 -42.3582 106 -42.5093 107 -42.3368 108 -40.8706 109 -42.5658 110 -42.2718 111 -43.2383 112 -43.2383 113 -43.4143 114 -43.4143 115 -41.7661 116 -41.7661 117 -41.4266 118 -41.4266 119 -42.1283 120 -42.1283 121 -41.3732 122 -41.3732 123 -43.6732 124 -43.6732 125 -43.8060 126 -43.8060 127 -42.9114 128 -41.7516 129 -43.4516 130 -42.0339 E-fermi : -2.6583 XC(G=0): -3.8733 alpha+bet : -3.0568 Fermi energy: -2.6582853626 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7976 2.00000 2 -33.3051 2.00000 3 -33.2235 2.00000 4 -33.2235 2.00000 5 -32.6371 2.00000 6 -32.5524 2.00000 7 -32.3400 2.00000 8 -32.3395 2.00000 9 -27.4979 2.00000 10 -27.4905 2.00000 11 -27.1156 2.00000 12 -27.1082 2.00000 13 -25.5461 2.00000 14 -25.5397 2.00000 15 -25.4594 2.00000 16 -25.4538 2.00000 17 -25.0055 2.00000 18 -25.0036 2.00000 19 -24.8029 2.00000 20 -24.8001 2.00000 21 -24.7669 2.00000 22 -24.7651 2.00000 23 -24.5319 2.00000 24 -24.5302 2.00000 25 -24.2445 2.00000 26 -24.0952 2.00000 27 -23.7364 2.00000 28 -23.7080 2.00000 29 -23.7023 2.00000 30 -23.6875 2.00000 31 -23.3904 2.00000 32 -23.3430 2.00000 33 -23.3306 2.00000 34 -23.2989 2.00000 35 -23.2922 2.00000 36 -23.2651 2.00000 37 -23.1886 2.00000 38 -23.1745 2.00000 39 -23.0836 2.00000 40 -23.0773 2.00000 41 -23.0368 2.00000 42 -22.9812 2.00000 43 -22.9209 2.00000 44 -22.9077 2.00000 45 -22.8532 2.00000 46 -22.7823 2.00000 47 -22.7762 2.00000 48 -22.7612 2.00000 49 -22.7549 2.00000 50 -22.4149 2.00000 51 -21.4699 2.00000 52 -21.4580 2.00000 53 -21.3961 2.00000 54 -21.3898 2.00000 55 -21.3503 2.00000 56 -21.3407 2.00000 57 -21.3191 2.00000 58 -21.2969 2.00000 59 -21.2762 2.00000 60 -21.2597 2.00000 61 -21.2452 2.00000 62 -21.2346 2.00000 63 -18.0124 2.00000 64 -17.9086 2.00000 65 -17.8404 2.00000 66 -17.7910 2.00000 67 -17.7755 2.00000 68 -17.6838 2.00000 69 -17.6698 2.00000 70 -17.3088 2.00000 71 -17.2391 2.00000 72 -17.1816 2.00000 73 -17.1483 2.00000 74 -16.8339 2.00000 75 -16.7886 2.00000 76 -16.7668 2.00000 77 -16.7414 2.00000 78 -16.7266 2.00000 79 -16.7180 2.00000 80 -16.6519 2.00000 81 -16.6503 2.00000 82 -16.5429 2.00000 83 -16.1636 2.00000 84 -16.1545 2.00000 85 -16.0894 2.00000 86 -16.0655 2.00000 87 -16.0528 2.00000 88 -16.0333 2.00000 89 -15.9018 2.00000 90 -15.8845 2.00000 91 -15.8627 2.00000 92 -15.8561 2.00000 93 -15.8424 2.00000 94 -15.8371 2.00000 95 -13.4673 2.00000 96 -13.3119 2.00000 97 -13.2057 2.00000 98 -13.1226 2.00000 99 -13.0046 2.00000 100 -12.8360 2.00000 101 -12.6636 2.00000 102 -12.5644 2.00000 103 -12.4213 2.00000 104 -12.3715 2.00000 105 -12.2499 2.00000 106 -12.2409 2.00000 107 -12.1643 2.00000 108 -12.0379 2.00000 109 -11.8444 2.00000 110 -11.8311 2.00000 111 -11.7243 2.00000 112 -11.6524 2.00000 113 -11.6495 2.00000 114 -11.5955 2.00000 115 -11.5359 2.00000 116 -11.3518 2.00000 117 -11.3134 2.00000 118 -11.1769 2.00000 119 -11.0878 2.00000 120 -11.0219 2.00000 121 -10.9564 2.00000 122 -10.9465 2.00000 123 -10.8826 2.00000 124 -10.8379 2.00000 125 -10.7498 2.00000 126 -10.7457 2.00000 127 -10.7025 2.00000 128 -10.6549 2.00000 129 -10.5995 2.00000 130 -10.5941 2.00000 131 -10.4963 2.00000 132 -10.4157 2.00000 133 -10.3966 2.00000 134 -10.2223 2.00000 135 -10.1878 2.00000 136 -10.1059 2.00000 137 -10.0909 2.00000 138 -10.0628 2.00000 139 -9.9711 2.00000 140 -9.9568 2.00000 141 -9.7024 2.00000 142 -9.6624 2.00000 143 -9.5216 2.00000 144 -9.4335 2.00000 145 -9.3671 2.00000 146 -9.3657 2.00000 147 -9.3605 2.00000 148 -9.2693 2.00000 149 -9.2264 2.00000 150 -8.9709 2.00000 151 -8.9601 2.00000 152 -8.8970 2.00000 153 -8.8834 2.00000 154 -8.6904 2.00000 155 -8.4053 2.00000 156 -8.3695 2.00000 157 -8.3586 2.00000 158 -8.3137 2.00000 159 -8.2120 2.00000 160 -8.1516 2.00000 161 -8.0398 2.00000 162 -8.0028 2.00000 163 -7.9567 2.00000 164 -7.8909 2.00000 165 -7.8870 2.00000 166 -7.8342 2.00000 167 -7.8099 2.00000 168 -7.7733 2.00000 169 -7.7347 2.00000 170 -7.6570 2.00000 171 -7.6497 2.00000 172 -7.5835 2.00000 173 -7.5049 2.00000 174 -7.4595 2.00000 175 -7.4525 2.00000 176 -7.3404 2.00000 177 -7.3270 2.00000 178 -7.2885 2.00000 179 -7.2876 2.00000 180 -7.2506 2.00000 181 -7.2204 2.00000 182 -7.2115 2.00000 183 -7.1793 2.00000 184 -7.1090 2.00000 185 -7.0850 2.00000 186 -7.0715 2.00000 187 -6.9980 2.00000 188 -6.9779 2.00000 189 -6.9333 2.00000 190 -6.9163 2.00000 191 -6.9073 2.00000 192 -6.8446 2.00000 193 -6.7691 2.00000 194 -6.7232 2.00000 195 -6.7001 2.00000 196 -6.6634 2.00000 197 -6.6287 2.00000 198 -6.5568 2.00000 199 -6.4425 2.00000 200 -6.4248 2.00000 201 -6.4161 2.00000 202 -6.3510 2.00000 203 -6.2343 2.00000 204 -6.2340 2.00000 205 -6.2146 2.00000 206 -6.1332 2.00000 207 -6.1311 2.00000 208 -6.0969 2.00000 209 -6.0847 2.00000 210 -6.0726 2.00000 211 -6.0514 2.00000 212 -6.0328 2.00000 213 -6.0263 2.00000 214 -6.0107 2.00000 215 -6.0060 2.00000 216 -5.9845 2.00000 217 -5.9585 2.00000 218 -5.9436 2.00000 219 -5.9295 2.00000 220 -5.8943 2.00000 221 -5.8907 2.00000 222 -5.8795 2.00000 223 -5.8268 2.00000 224 -5.8210 2.00000 225 -5.7931 2.00000 226 -5.7809 2.00000 227 -5.7724 2.00000 228 -5.7298 2.00000 229 -5.7102 2.00000 230 -5.6842 2.00000 231 -5.6570 2.00000 232 -5.6444 2.00000 233 -5.6274 2.00000 234 -5.5293 2.00000 235 -5.5034 2.00000 236 -5.4729 2.00000 237 -5.3901 2.00000 238 -5.3128 2.00000 239 -5.2844 2.00000 240 -5.2558 2.00000 241 -5.2020 2.00000 242 -5.1709 2.00000 243 -5.1440 2.00000 244 -5.1436 2.00000 245 -5.1252 2.00000 246 -5.0945 2.00000 247 -5.0891 2.00000 248 -5.0780 2.00000 249 -5.0550 2.00000 250 -5.0357 2.00000 251 -5.0205 2.00000 252 -5.0119 2.00000 253 -4.9876 2.00000 254 -4.9839 2.00000 255 -4.9605 2.00000 256 -4.9114 2.00000 257 -4.8860 2.00000 258 -4.8353 2.00000 259 -4.8107 2.00000 260 -4.8048 2.00000 261 -4.7872 2.00000 262 -4.7484 2.00000 263 -4.7311 2.00000 264 -4.7128 2.00000 265 -4.6893 2.00000 266 -4.5796 2.00000 267 -4.4708 2.00000 268 -4.3680 2.00000 269 -3.8778 2.00000 270 -3.7054 2.00000 271 -3.6103 2.00000 272 -3.4694 2.00000 273 -3.1230 2.00000 274 -3.0688 2.00000 275 -3.0665 2.00000 276 -3.0396 2.00000 277 -3.0294 2.00000 278 -2.9502 2.00000 279 -2.9181 2.00000 280 -2.9020 2.00000 281 -0.5690 0.00000 282 0.2166 0.00000 283 0.2521 0.00000 284 0.7006 0.00000 285 1.1249 0.00000 286 1.1674 0.00000 287 1.1963 0.00000 288 1.3533 0.00000 289 1.4621 0.00000 290 1.5497 0.00000 291 1.7183 0.00000 292 1.7490 0.00000 293 1.8078 0.00000 294 1.8535 0.00000 295 1.9714 0.00000 296 2.0326 0.00000 297 2.0800 0.00000 298 2.1830 0.00000 299 2.2314 0.00000 300 2.2478 0.00000 301 2.3360 0.00000 302 2.3798 0.00000 303 2.4374 0.00000 304 2.4647 0.00000 305 2.5708 0.00000 306 2.6291 0.00000 307 2.7034 0.00000 308 2.7780 0.00000 309 2.7897 0.00000 310 2.8072 0.00000 311 2.8484 0.00000 312 2.8612 0.00000 313 2.9069 0.00000 314 2.9643 0.00000 315 3.0447 0.00000 316 3.0560 0.00000 317 3.1351 0.00000 318 3.1570 0.00000 319 3.1669 0.00000 320 3.1982 0.00000 321 3.2814 0.00000 322 3.2841 0.00000 323 3.3334 0.00000 324 3.3715 0.00000 325 3.4262 0.00000 326 3.4289 0.00000 327 3.4940 0.00000 328 3.4997 0.00000 329 3.5571 0.00000 330 3.5618 0.00000 331 3.6124 0.00000 332 3.6608 0.00000 333 3.6653 0.00000 334 3.7112 0.00000 335 3.7228 0.00000 336 3.7418 0.00000 337 3.7807 0.00000 338 3.8148 0.00000 339 3.8679 0.00000 340 3.8905 0.00000 341 3.9159 0.00000 342 3.9335 0.00000 343 3.9898 0.00000 344 4.0113 0.00000 345 4.0263 0.00000 346 4.0470 0.00000 347 4.0542 0.00000 348 4.0888 0.00000 349 4.1121 0.00000 350 4.1271 0.00000 351 4.1780 0.00000 352 4.1810 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7976 2.00000 2 -33.3051 2.00000 3 -33.2235 2.00000 4 -33.2235 2.00000 5 -32.6371 2.00000 6 -32.5524 2.00000 7 -32.3400 2.00000 8 -32.3395 2.00000 9 -27.4978 2.00000 10 -27.4904 2.00000 11 -27.1158 2.00000 12 -27.1084 2.00000 13 -25.5452 2.00000 14 -25.5388 2.00000 15 -25.4603 2.00000 16 -25.4548 2.00000 17 -25.0056 2.00000 18 -25.0037 2.00000 19 -24.8029 2.00000 20 -24.8001 2.00000 21 -24.7670 2.00000 22 -24.7652 2.00000 23 -24.5315 2.00000 24 -24.5298 2.00000 25 -24.2445 2.00000 26 -24.0952 2.00000 27 -23.7353 2.00000 28 -23.7069 2.00000 29 -23.7050 2.00000 30 -23.6898 2.00000 31 -23.3897 2.00000 32 -23.3417 2.00000 33 -23.3280 2.00000 34 -23.2995 2.00000 35 -23.2911 2.00000 36 -23.2653 2.00000 37 -23.1889 2.00000 38 -23.1748 2.00000 39 -23.0811 2.00000 40 -23.0759 2.00000 41 -23.0366 2.00000 42 -22.9822 2.00000 43 -22.9236 2.00000 44 -22.9097 2.00000 45 -22.8531 2.00000 46 -22.7818 2.00000 47 -22.7756 2.00000 48 -22.7620 2.00000 49 -22.7557 2.00000 50 -22.4149 2.00000 51 -21.4664 2.00000 52 -21.4546 2.00000 53 -21.3821 2.00000 54 -21.3797 2.00000 55 -21.3577 2.00000 56 -21.3450 2.00000 57 -21.3277 2.00000 58 -21.3041 2.00000 59 -21.2773 2.00000 60 -21.2614 2.00000 61 -21.2458 2.00000 62 -21.2349 2.00000 63 -18.0158 2.00000 64 -17.9085 2.00000 65 -17.8405 2.00000 66 -17.7842 2.00000 67 -17.7760 2.00000 68 -17.6923 2.00000 69 -17.6785 2.00000 70 -17.3082 2.00000 71 -17.2388 2.00000 72 -17.1513 2.00000 73 -17.1460 2.00000 74 -16.8338 2.00000 75 -16.7883 2.00000 76 -16.7668 2.00000 77 -16.7407 2.00000 78 -16.7268 2.00000 79 -16.7196 2.00000 80 -16.6507 2.00000 81 -16.6497 2.00000 82 -16.5635 2.00000 83 -16.1626 2.00000 84 -16.1553 2.00000 85 -16.0896 2.00000 86 -16.0671 2.00000 87 -16.0535 2.00000 88 -16.0333 2.00000 89 -15.9010 2.00000 90 -15.8850 2.00000 91 -15.8627 2.00000 92 -15.8543 2.00000 93 -15.8429 2.00000 94 -15.8372 2.00000 95 -13.4169 2.00000 96 -13.2615 2.00000 97 -13.1941 2.00000 98 -13.1288 2.00000 99 -13.0642 2.00000 100 -12.9211 2.00000 101 -12.6600 2.00000 102 -12.5642 2.00000 103 -12.4182 2.00000 104 -12.3694 2.00000 105 -12.2500 2.00000 106 -12.2399 2.00000 107 -12.1652 2.00000 108 -12.0356 2.00000 109 -11.8640 2.00000 110 -11.8608 2.00000 111 -11.7418 2.00000 112 -11.6467 2.00000 113 -11.6169 2.00000 114 -11.5243 2.00000 115 -11.5204 2.00000 116 -11.3464 2.00000 117 -11.3220 2.00000 118 -11.2003 2.00000 119 -11.0965 2.00000 120 -11.0587 2.00000 121 -10.9256 2.00000 122 -10.8941 2.00000 123 -10.8861 2.00000 124 -10.8391 2.00000 125 -10.7990 2.00000 126 -10.7953 2.00000 127 -10.7392 2.00000 128 -10.6600 2.00000 129 -10.5905 2.00000 130 -10.5705 2.00000 131 -10.4310 2.00000 132 -10.4308 2.00000 133 -10.3777 2.00000 134 -10.1930 2.00000 135 -10.1780 2.00000 136 -10.0990 2.00000 137 -10.0966 2.00000 138 -10.0667 2.00000 139 -9.9852 2.00000 140 -9.9523 2.00000 141 -9.7217 2.00000 142 -9.6842 2.00000 143 -9.5336 2.00000 144 -9.4380 2.00000 145 -9.4035 2.00000 146 -9.3673 2.00000 147 -9.3004 2.00000 148 -9.2668 2.00000 149 -9.1138 2.00000 150 -9.0383 2.00000 151 -8.9638 2.00000 152 -8.9344 2.00000 153 -8.8842 2.00000 154 -8.6654 2.00000 155 -8.4546 2.00000 156 -8.4067 2.00000 157 -8.3715 2.00000 158 -8.2901 2.00000 159 -8.2048 2.00000 160 -8.1460 2.00000 161 -7.9879 2.00000 162 -7.9815 2.00000 163 -7.9491 2.00000 164 -7.9409 2.00000 165 -7.9079 2.00000 166 -7.8380 2.00000 167 -7.7765 2.00000 168 -7.7676 2.00000 169 -7.7305 2.00000 170 -7.6427 2.00000 171 -7.6311 2.00000 172 -7.5716 2.00000 173 -7.5027 2.00000 174 -7.4822 2.00000 175 -7.4746 2.00000 176 -7.4166 2.00000 177 -7.3986 2.00000 178 -7.2851 2.00000 179 -7.2308 2.00000 180 -7.2138 2.00000 181 -7.1834 2.00000 182 -7.1685 2.00000 183 -7.1191 2.00000 184 -7.0885 2.00000 185 -7.0734 2.00000 186 -7.0454 2.00000 187 -7.0263 2.00000 188 -6.9502 2.00000 189 -6.9468 2.00000 190 -6.9011 2.00000 191 -6.9005 2.00000 192 -6.8258 2.00000 193 -6.8228 2.00000 194 -6.7345 2.00000 195 -6.7309 2.00000 196 -6.7105 2.00000 197 -6.6698 2.00000 198 -6.5552 2.00000 199 -6.4589 2.00000 200 -6.3947 2.00000 201 -6.3430 2.00000 202 -6.3182 2.00000 203 -6.2668 2.00000 204 -6.2349 2.00000 205 -6.1997 2.00000 206 -6.1519 2.00000 207 -6.1219 2.00000 208 -6.0998 2.00000 209 -6.0611 2.00000 210 -6.0444 2.00000 211 -6.0407 2.00000 212 -6.0406 2.00000 213 -6.0270 2.00000 214 -6.0109 2.00000 215 -6.0022 2.00000 216 -5.9904 2.00000 217 -5.9716 2.00000 218 -5.9682 2.00000 219 -5.9427 2.00000 220 -5.9218 2.00000 221 -5.8755 2.00000 222 -5.8585 2.00000 223 -5.8571 2.00000 224 -5.8204 2.00000 225 -5.7969 2.00000 226 -5.7755 2.00000 227 -5.7688 2.00000 228 -5.7634 2.00000 229 -5.7274 2.00000 230 -5.6922 2.00000 231 -5.6726 2.00000 232 -5.6505 2.00000 233 -5.6033 2.00000 234 -5.4870 2.00000 235 -5.4697 2.00000 236 -5.4688 2.00000 237 -5.3787 2.00000 238 -5.3349 2.00000 239 -5.2757 2.00000 240 -5.2687 2.00000 241 -5.1785 2.00000 242 -5.1680 2.00000 243 -5.1630 2.00000 244 -5.1512 2.00000 245 -5.1457 2.00000 246 -5.1160 2.00000 247 -5.1116 2.00000 248 -5.1027 2.00000 249 -5.0771 2.00000 250 -5.0458 2.00000 251 -5.0372 2.00000 252 -5.0112 2.00000 253 -5.0015 2.00000 254 -4.9613 2.00000 255 -4.9028 2.00000 256 -4.9018 2.00000 257 -4.8926 2.00000 258 -4.8746 2.00000 259 -4.8176 2.00000 260 -4.8160 2.00000 261 -4.8002 2.00000 262 -4.7487 2.00000 263 -4.7464 2.00000 264 -4.7134 2.00000 265 -4.6947 2.00000 266 -4.5788 2.00000 267 -4.4710 2.00000 268 -4.3703 2.00000 269 -3.8207 2.00000 270 -3.6606 2.00000 271 -3.6548 2.00000 272 -3.5200 2.00000 273 -3.1265 2.00000 274 -3.0776 2.00000 275 -3.0622 2.00000 276 -3.0466 2.00000 277 -3.0000 2.00000 278 -2.9375 2.00000 279 -2.9346 2.00000 280 -2.9160 2.00000 281 -0.0772 0.00000 282 -0.0429 0.00000 283 0.5439 0.00000 284 0.7088 0.00000 285 0.7414 0.00000 286 0.9008 0.00000 287 0.9366 0.00000 288 1.2243 0.00000 289 1.6027 0.00000 290 1.7046 0.00000 291 1.7196 0.00000 292 1.7739 0.00000 293 1.8614 0.00000 294 1.8802 0.00000 295 1.9666 0.00000 296 2.0685 0.00000 297 2.1094 0.00000 298 2.1386 0.00000 299 2.2196 0.00000 300 2.3453 0.00000 301 2.3737 0.00000 302 2.4216 0.00000 303 2.5098 0.00000 304 2.5347 0.00000 305 2.5881 0.00000 306 2.6367 0.00000 307 2.6796 0.00000 308 2.6818 0.00000 309 2.7637 0.00000 310 2.7918 0.00000 311 2.8267 0.00000 312 2.8921 0.00000 313 2.9073 0.00000 314 2.9959 0.00000 315 3.0249 0.00000 316 3.1045 0.00000 317 3.1614 0.00000 318 3.1692 0.00000 319 3.2151 0.00000 320 3.2241 0.00000 321 3.2403 0.00000 322 3.2656 0.00000 323 3.2705 0.00000 324 3.3576 0.00000 325 3.3860 0.00000 326 3.4131 0.00000 327 3.4464 0.00000 328 3.4666 0.00000 329 3.5369 0.00000 330 3.5770 0.00000 331 3.6062 0.00000 332 3.6505 0.00000 333 3.6710 0.00000 334 3.7262 0.00000 335 3.7495 0.00000 336 3.7547 0.00000 337 3.7697 0.00000 338 3.7968 0.00000 339 3.8034 0.00000 340 3.8190 0.00000 341 3.8667 0.00000 342 3.8924 0.00000 343 3.9078 0.00000 344 3.9181 0.00000 345 3.9604 0.00000 346 4.0413 0.00000 347 4.0474 0.00000 348 4.0954 0.00000 349 4.1037 0.00000 350 4.1230 0.00000 351 4.1521 0.00000 352 4.1648 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.094 -0.000 0.001 -0.001 -0.000 0.001 -0.001 -1.094 -1.336 -0.000 0.003 -0.002 -0.000 0.003 -0.002 -0.000 -0.000 -18.262 0.000 0.000 -17.962 0.000 0.000 0.001 0.003 0.000 -18.267 0.007 0.000 -17.967 0.007 -0.001 -0.002 0.000 0.007 -18.259 0.000 0.007 -17.960 -0.000 -0.000 -17.962 0.000 0.000 -17.661 0.000 0.000 0.001 0.003 0.000 -17.967 0.007 0.000 -17.665 0.006 -0.001 -0.002 0.000 0.007 -17.960 0.000 0.006 -17.658 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 0.000 0.000 0.002 -0.000 0.000 0.002 -0.000 0.000 -0.003 -0.001 0.000 0.003 0.001 0.000 0.003 0.001 0.006 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.022 0.000 -0.048 0.023 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.197 0.000 -0.225 0.097 0.000 0.191 -0.081 0.000 0.000 -0.008 0.007 0.001 0.000 0.000 3.129 0.000 0.000 -1.120 0.000 0.000 0.058 -0.035 0.000 0.000 0.000 0.047 -0.225 0.000 2.643 0.360 0.000 -0.693 -0.289 0.000 0.000 -0.043 0.007 0.006 -0.022 0.097 0.000 0.360 3.161 0.000 -0.289 -1.131 0.000 0.000 -0.015 -0.025 -0.026 0.000 0.000 -1.120 0.000 0.000 1.122 0.000 0.000 -0.050 0.028 0.000 0.000 0.000 -0.048 0.191 0.000 -0.693 -0.289 0.000 0.750 0.220 0.000 0.000 0.034 -0.005 -0.005 0.023 -0.081 0.000 -0.289 -1.131 0.000 0.220 1.111 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.058 0.000 0.000 -0.050 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.035 0.000 0.000 0.028 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.043 -0.015 0.000 0.034 0.012 0.000 0.000 0.005 -0.001 -0.000 -0.004 0.007 0.000 0.007 -0.025 0.000 -0.005 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.006 -0.026 0.000 -0.005 0.025 0.000 0.000 -0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130428 Edisp (eV): -9.53663 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127585.39282126856.82841************ 0.00000 0.00000 700.54157 Hartree136584.57631136548.53786************ 0.00000 -0.00000 438.52891 E(xc) -2505.50217 -2509.35341 -2506.55197 -0.00000 0.00000 2.11854 Local ************************255009.91136 0.00000 -0.00000 -1091.60261 n-local -683.07184 -691.72442 -680.65293 -0.00000 0.00000 -2.86709 augment 154.22218 169.93445 156.15535 -0.00000 0.00000 -2.49746 Kinetic 10153.03715 10373.07383 10181.93021 0.00000 0.00000 -44.44794 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.70632 -11.23997 -8.36392 0.00000 -0.00000 0.42506 ------------------------------------------------------------------------------------- Total -5.67026 -5.98990 -3.60496 0.00000 0.00000 0.19898 in kB -2.35718 -2.49006 -1.49862 0.00000 0.00000 0.08272 external pressure = -2.12 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.611E+02 0.793E-12 0.133E+04 0.605E+02 0.267E-13 -.133E+04 0.628E+00 0.000E+00 -.135E+01 -.297E-03 -.185E-11 0.124E-02 -.479E+02 0.376E-11 0.869E+03 0.475E+02 0.410E-13 -.866E+03 0.424E+00 0.000E+00 -.317E+01 0.901E-03 -.318E-11 0.223E-02 0.886E+02 -.631E+02 0.676E+03 -.888E+02 0.627E+02 -.673E+03 0.111E+00 0.331E+00 -.246E+01 0.683E-03 -.131E-02 0.172E-02 0.886E+02 0.631E+02 0.676E+03 -.888E+02 -.627E+02 -.673E+03 0.111E+00 -.331E+00 -.246E+01 0.683E-03 0.131E-02 0.172E-02 -.868E+02 -.257E-11 0.775E+03 0.863E+02 -.559E-13 -.774E+03 0.376E+00 0.000E+00 -.631E+00 0.415E-04 0.164E-11 -.504E-03 -.597E+02 0.302E-11 0.135E+04 0.584E+02 0.712E-14 -.134E+04 0.128E+01 0.000E+00 -.251E+01 -.124E-03 0.250E-11 -.775E-03 -.584E+01 -.478E+02 0.135E+04 0.696E+01 0.482E+02 -.135E+04 -.102E+01 -.403E+00 -.304E+01 0.179E-02 0.726E-03 0.202E-02 -.584E+01 0.478E+02 0.135E+04 0.696E+01 -.482E+02 -.135E+04 -.102E+01 0.403E+00 -.304E+01 0.179E-02 -.726E-03 0.202E-02 -.574E+01 0.216E+02 0.231E+03 0.540E+01 -.209E+02 -.230E+03 0.346E+00 -.648E+00 -.108E+01 -.252E-03 -.257E-03 -.222E-04 -.574E+01 -.216E+02 0.231E+03 0.540E+01 0.209E+02 -.230E+03 0.346E+00 0.648E+00 -.108E+01 -.252E-03 0.257E-03 -.222E-04 -.133E+02 0.641E+01 -.129E+03 0.133E+02 -.583E+01 0.131E+03 0.684E-01 -.574E+00 -.195E+01 -.113E-03 -.206E-03 -.118E-03 -.133E+02 -.641E+01 -.129E+03 0.133E+02 0.583E+01 0.131E+03 0.684E-01 0.574E+00 -.195E+01 -.113E-03 0.206E-03 -.118E-03 0.105E+02 -.587E-12 -.153E+03 -.108E+02 -.128E-13 0.155E+03 0.334E+00 0.000E+00 -.150E+01 -.535E-03 0.268E-12 0.990E-03 0.483E+01 0.161E-11 -.137E+03 -.458E+01 0.434E-15 0.139E+03 -.255E+00 0.000E+00 -.131E+01 0.101E-02 -.157E-12 -.273E-03 -.959E+00 0.181E+02 -.152E+03 0.643E+00 -.180E+02 0.154E+03 0.328E+00 -.684E-01 -.189E+01 0.123E-03 -.210E-03 0.447E-03 -.959E+00 -.181E+02 -.152E+03 0.643E+00 0.180E+02 0.154E+03 0.328E+00 0.684E-01 -.189E+01 0.123E-03 0.210E-03 0.447E-03 0.569E+01 0.270E+02 0.794E+02 -.598E+01 -.290E+02 -.754E+02 0.292E+00 0.198E+01 -.415E+01 -.364E-02 -.413E-02 0.267E-02 0.569E+01 -.270E+02 0.794E+02 -.598E+01 0.290E+02 -.754E+02 0.292E+00 -.198E+01 -.415E+01 -.364E-02 0.413E-02 0.267E-02 -.216E+01 0.128E+02 0.105E+03 0.351E+01 -.133E+02 -.104E+03 -.134E+01 0.566E+00 -.542E+00 0.813E-03 -.241E-02 -.231E-02 -.216E+01 -.128E+02 0.105E+03 0.351E+01 0.133E+02 -.104E+03 -.134E+01 -.566E+00 -.542E+00 0.813E-03 0.241E-02 -.231E-02 0.216E+02 0.428E+02 -.860E+03 -.198E+02 -.434E+02 0.867E+03 -.178E+01 0.506E+00 -.687E+01 -.182E-02 -.269E-04 0.382E-02 0.216E+02 -.428E+02 -.860E+03 -.198E+02 0.434E+02 0.867E+03 -.178E+01 -.506E+00 -.687E+01 -.182E-02 0.269E-04 0.382E-02 -.678E+01 0.151E+02 -.847E+03 0.755E+01 -.137E+02 0.855E+03 -.802E+00 -.128E+01 -.768E+01 0.540E-02 0.675E-03 -.282E-02 -.678E+01 -.151E+02 -.847E+03 0.755E+01 0.137E+02 0.855E+03 -.802E+00 0.128E+01 -.768E+01 0.540E-02 -.675E-03 -.282E-02 0.126E+02 -.582E-12 0.864E+03 -.124E+02 0.140E-13 -.864E+03 -.160E+00 0.000E+00 0.128E+00 0.636E-03 -.154E-11 0.272E-03 -.672E+02 -.315E-11 0.290E+03 0.673E+02 0.220E-13 -.289E+03 -.194E+00 0.000E+00 -.760E+00 -.160E-02 -.196E-11 0.119E-02 -.487E+02 -.543E+02 0.622E+03 0.491E+02 0.546E+02 -.621E+03 -.335E+00 -.247E+00 -.696E+00 0.561E-04 -.690E-03 0.226E-03 -.487E+02 0.543E+02 0.622E+03 0.491E+02 -.546E+02 -.621E+03 -.335E+00 0.247E+00 -.696E+00 0.561E-04 0.690E-03 0.226E-03 0.143E+02 0.173E-11 0.100E+04 -.138E+02 0.213E-13 -.100E+04 -.597E+00 0.000E+00 0.569E+00 0.191E-03 0.216E-11 -.375E-03 0.270E+02 -.380E-11 0.110E+04 -.275E+02 -.843E-14 -.110E+04 0.561E+00 0.000E+00 0.627E+00 -.264E-03 0.115E-11 0.146E-03 0.480E+02 -.350E+02 0.110E+04 -.485E+02 0.354E+02 -.110E+04 0.519E+00 -.403E+00 0.103E+01 0.427E-03 -.557E-03 0.322E-04 0.480E+02 0.350E+02 0.110E+04 -.485E+02 -.354E+02 -.110E+04 0.519E+00 0.403E+00 0.103E+01 0.427E-03 0.557E-03 0.322E-04 -.138E+03 -.148E+03 -.144E+03 0.163E+03 0.178E+03 0.162E+03 -.251E+02 -.296E+02 -.180E+02 0.438E-02 0.137E-02 0.222E-02 -.138E+03 0.148E+03 -.144E+03 0.163E+03 -.178E+03 0.162E+03 -.251E+02 0.296E+02 -.180E+02 0.438E-02 -.137E-02 0.222E-02 -.127E+03 0.247E+03 -.258E+02 0.154E+03 -.283E+03 0.315E+02 -.268E+02 0.360E+02 -.572E+01 0.200E-02 -.387E-02 0.958E-03 -.127E+03 -.247E+03 -.258E+02 0.154E+03 0.283E+03 0.315E+02 -.268E+02 -.360E+02 -.572E+01 0.200E-02 0.387E-02 0.958E-03 0.237E+03 0.608E+02 -.131E+03 -.280E+03 -.672E+02 0.148E+03 0.426E+02 0.632E+01 -.163E+02 -.284E-02 -.934E-03 0.815E-03 0.237E+03 -.608E+02 -.131E+03 -.280E+03 0.672E+02 0.148E+03 0.426E+02 -.632E+01 -.163E+02 -.284E-02 0.934E-03 0.815E-03 -.926E+02 -.198E+03 -.856E+02 0.107E+03 0.236E+03 0.973E+02 -.145E+02 -.380E+02 -.117E+02 -.193E-02 -.160E-02 0.202E-03 -.926E+02 0.198E+03 -.856E+02 0.107E+03 -.236E+03 0.973E+02 -.145E+02 0.380E+02 -.117E+02 -.193E-02 0.160E-02 0.202E-03 -.664E+02 0.215E+03 -.695E+02 0.749E+02 -.255E+03 0.813E+02 -.850E+01 0.398E+02 -.119E+02 0.405E-02 -.925E-02 0.390E-02 -.664E+02 -.215E+03 -.695E+02 0.749E+02 0.255E+03 0.813E+02 -.850E+01 -.398E+02 -.119E+02 0.405E-02 0.925E-02 0.390E-02 0.204E+03 -.307E+02 0.887E+01 -.242E+03 0.417E+02 -.187E+01 0.377E+02 -.110E+02 -.705E+01 -.840E-02 0.290E-02 0.253E-02 0.204E+03 0.307E+02 0.887E+01 -.242E+03 -.417E+02 -.187E+01 0.377E+02 0.110E+02 -.705E+01 -.840E-02 -.290E-02 0.253E-02 0.158E+02 -.201E+02 0.612E+03 -.212E+02 0.307E+02 -.645E+03 0.539E+01 -.106E+02 0.328E+02 -.140E-02 -.830E-03 0.272E-02 0.158E+02 0.201E+02 0.612E+03 -.212E+02 -.307E+02 -.645E+03 0.539E+01 0.106E+02 0.328E+02 -.140E-02 0.830E-03 0.272E-02 -.668E+02 0.192E+02 0.651E+03 0.747E+02 -.183E+02 -.692E+03 -.788E+01 -.835E+00 0.412E+02 0.391E-02 -.397E-04 -.102E-01 -.668E+02 -.192E+02 0.651E+03 0.747E+02 0.183E+02 -.692E+03 -.788E+01 0.835E+00 0.412E+02 0.391E-02 0.397E-04 -.102E-01 0.131E+03 0.106E-11 -.163E+03 -.944E+02 -.106E-13 0.179E+03 -.362E+02 0.000E+00 -.163E+02 0.184E-02 -.549E-12 0.224E-03 -.374E+02 0.463E+02 0.626E+03 0.595E+02 -.286E+02 -.632E+03 -.221E+02 -.177E+02 0.556E+01 -.131E-02 0.633E-03 0.143E-02 -.374E+02 -.463E+02 0.626E+03 0.595E+02 0.286E+02 -.632E+03 -.221E+02 0.177E+02 0.556E+01 -.131E-02 -.633E-03 0.143E-02 -.186E+03 -.113E+03 -.221E+03 0.209E+03 0.111E+03 0.257E+03 -.223E+02 0.224E+01 -.368E+02 0.682E-04 -.807E-03 0.732E-03 -.186E+03 0.113E+03 -.221E+03 0.209E+03 -.111E+03 0.257E+03 -.223E+02 -.224E+01 -.368E+02 0.682E-04 0.807E-03 0.732E-03 -.231E+02 0.156E+03 -.300E+03 -.478E+01 -.148E+03 0.326E+03 0.279E+02 -.828E+01 -.260E+02 -.169E-02 0.179E-02 -.463E-05 -.231E+02 -.156E+03 -.300E+03 -.478E+01 0.148E+03 0.326E+03 0.279E+02 0.828E+01 -.260E+02 -.169E-02 -.179E-02 -.463E-05 0.476E+02 0.674E+02 0.542E+03 -.572E+02 -.424E+02 -.558E+03 0.960E+01 -.250E+02 0.162E+02 -.538E-04 0.459E-03 0.118E-02 0.476E+02 -.674E+02 0.542E+03 -.572E+02 0.424E+02 -.558E+03 0.960E+01 0.250E+02 0.162E+02 -.538E-04 -.459E-03 0.118E-02 0.739E+02 -.250E+03 -.654E+03 -.846E+02 0.285E+03 0.643E+03 0.107E+02 -.348E+02 0.112E+02 0.138E-02 -.939E-03 0.109E-02 0.739E+02 0.250E+03 -.654E+03 -.846E+02 -.285E+03 0.643E+03 0.107E+02 0.348E+02 0.112E+02 0.138E-02 0.939E-03 0.109E-02 0.133E+03 0.288E+03 -.747E+03 -.149E+03 -.321E+03 0.740E+03 0.161E+02 0.334E+02 0.634E+01 0.850E-03 0.212E-02 0.188E-02 0.133E+03 -.288E+03 -.747E+03 -.149E+03 0.321E+03 0.740E+03 0.161E+02 -.334E+02 0.634E+01 0.850E-03 -.212E-02 0.188E-02 -.260E+03 0.205E+02 -.650E+03 0.297E+03 -.153E+02 0.637E+03 -.361E+02 -.526E+01 0.138E+02 -.366E-02 -.400E-03 0.344E-02 -.260E+03 -.205E+02 -.650E+03 0.297E+03 0.153E+02 0.637E+03 -.361E+02 0.526E+01 0.138E+02 -.366E-02 0.400E-03 0.344E-02 0.183E+03 -.198E+03 -.725E+03 -.204E+03 0.226E+03 0.717E+03 0.209E+02 -.279E+02 0.813E+01 -.105E-03 -.146E-02 0.235E-02 0.183E+03 0.198E+03 -.725E+03 -.204E+03 -.226E+03 0.717E+03 0.209E+02 0.279E+02 0.813E+01 -.105E-03 0.146E-02 0.235E-02 0.135E+03 0.221E+03 -.660E+03 -.152E+03 -.247E+03 0.649E+03 0.172E+02 0.263E+02 0.113E+02 0.200E-02 0.717E-03 0.215E-03 0.135E+03 -.221E+03 -.660E+03 -.152E+03 0.247E+03 0.649E+03 0.172E+02 -.263E+02 0.113E+02 0.200E-02 -.717E-03 0.215E-03 -.280E+03 0.518E+02 -.747E+03 0.320E+03 -.590E+02 0.742E+03 -.399E+02 0.719E+01 0.521E+01 0.199E-02 -.968E-04 0.851E-05 -.280E+03 -.518E+02 -.747E+03 0.320E+03 0.590E+02 0.742E+03 -.399E+02 -.719E+01 0.521E+01 0.199E-02 0.968E-04 0.851E-05 -.139E+01 0.482E+02 -.125E+04 0.607E+01 -.473E+02 0.131E+04 -.469E+01 -.874E+00 -.531E+02 -.792E-03 -.463E-03 -.184E-02 -.139E+01 -.482E+02 -.125E+04 0.607E+01 0.473E+02 0.131E+04 -.469E+01 0.874E+00 -.531E+02 -.792E-03 0.463E-03 -.184E-02 0.318E+02 0.227E+02 -.125E+04 -.387E+02 -.240E+02 0.130E+04 0.690E+01 0.131E+01 -.536E+02 0.132E-02 0.310E-03 -.281E-02 0.318E+02 -.227E+02 -.125E+04 -.387E+02 0.240E+02 0.130E+04 0.690E+01 -.131E+01 -.536E+02 0.132E-02 -.310E-03 -.281E-02 -.131E+03 -.301E-11 -.605E+03 0.999E+02 0.104E-13 0.586E+03 0.312E+02 0.000E+00 0.185E+02 0.227E-03 0.547E-13 -.269E-02 0.140E+03 -.123E-11 -.260E+03 -.104E+03 0.510E-14 0.269E+03 -.355E+02 0.000E+00 -.857E+01 -.768E-03 0.121E-11 0.110E-02 -.143E+03 -.238E-11 -.571E+03 0.112E+03 0.430E-13 0.561E+03 0.310E+02 0.000E+00 0.102E+02 -.862E-03 0.334E-12 0.292E-02 -.267E+01 -.669E+02 0.901E+03 -.545E+01 0.994E+02 -.907E+03 0.813E+01 -.325E+02 0.559E+01 -.137E-03 -.259E-04 -.645E-03 -.267E+01 0.669E+02 0.901E+03 -.545E+01 -.994E+02 -.907E+03 0.813E+01 0.325E+02 0.559E+01 -.137E-03 0.259E-04 -.645E-03 0.125E+03 -.128E+03 -.576E+03 -.124E+03 0.127E+03 0.537E+03 -.307E+00 0.104E+01 0.383E+02 0.143E-02 -.106E-02 -.852E-04 0.125E+03 0.128E+03 -.576E+03 -.124E+03 -.127E+03 0.537E+03 -.307E+00 -.104E+01 0.383E+02 0.143E-02 0.106E-02 -.852E-04 0.102E+03 0.169E+03 -.537E+03 -.109E+03 -.170E+03 0.502E+03 0.696E+01 0.106E+01 0.357E+02 -.943E-03 0.753E-03 0.449E-03 0.102E+03 -.169E+03 -.537E+03 -.109E+03 0.170E+03 0.502E+03 0.696E+01 -.106E+01 0.357E+02 -.943E-03 -.753E-03 0.449E-03 0.139E+02 0.353E+01 0.867E+03 0.735E+01 0.612E+01 -.843E+03 -.212E+02 -.963E+01 -.236E+02 -.137E-03 0.577E-03 -.206E-03 0.139E+02 -.353E+01 0.867E+03 0.735E+01 -.612E+01 -.843E+03 -.212E+02 0.963E+01 -.236E+02 -.137E-03 -.577E-03 -.206E-03 0.634E+02 -.190E-11 0.278E+03 -.404E+02 0.355E-14 -.245E+03 -.230E+02 0.000E+00 -.322E+02 0.649E-03 0.203E-11 0.127E-02 -.132E+03 0.892E-12 -.942E+03 0.135E+03 -.902E-14 0.902E+03 -.296E+01 0.000E+00 0.400E+02 -.266E-02 -.463E-12 0.187E-03 0.405E+02 0.181E-12 0.891E+02 -.422E+02 0.827E-17 -.974E+02 0.168E+01 0.000E+00 0.832E+01 0.277E-03 -.141E-12 0.256E-04 0.912E+02 -.228E-12 -.885E+02 -.984E+02 0.158E-14 0.930E+02 0.720E+01 0.000E+00 -.449E+01 0.207E-04 -.103E-12 0.104E-04 0.535E+02 0.102E+02 0.149E+03 -.593E+02 -.104E+02 -.153E+03 0.578E+01 0.176E+00 0.378E+01 -.140E-04 0.715E-04 0.321E-03 0.535E+02 -.102E+02 0.149E+03 -.593E+02 0.104E+02 -.153E+03 0.578E+01 -.176E+00 0.378E+01 -.140E-04 -.715E-04 0.321E-03 -.147E+01 0.536E+02 0.305E+02 0.130E+01 -.589E+02 -.253E+02 0.158E+00 0.528E+01 -.519E+01 -.269E-03 0.139E-03 0.156E-03 -.147E+01 -.536E+02 0.305E+02 0.130E+01 0.589E+02 -.253E+02 0.158E+00 -.528E+01 -.519E+01 -.269E-03 -.139E-03 0.156E-03 -.422E+02 -.659E+01 0.732E+02 0.450E+02 0.494E+01 -.808E+02 -.280E+01 0.171E+01 0.754E+01 0.959E-04 -.145E-03 0.142E-03 -.422E+02 0.659E+01 0.732E+02 0.450E+02 -.494E+01 -.808E+02 -.280E+01 -.171E+01 0.754E+01 0.959E-04 0.145E-03 0.142E-03 0.200E+02 -.444E+02 -.175E+02 -.270E+02 0.477E+02 0.169E+02 0.705E+01 -.337E+01 0.561E+00 0.287E-03 -.178E-03 0.182E-03 0.200E+02 0.444E+02 -.175E+02 -.270E+02 -.477E+02 0.169E+02 0.705E+01 0.337E+01 0.561E+00 0.287E-03 0.178E-03 0.182E-03 -.652E+02 0.263E+02 -.609E+02 0.731E+02 -.252E+02 0.625E+02 -.788E+01 -.113E+01 -.153E+01 -.521E-03 0.219E-03 -.504E-04 -.652E+02 -.263E+02 -.609E+02 0.731E+02 0.252E+02 0.625E+02 -.788E+01 0.113E+01 -.153E+01 -.521E-03 -.219E-03 -.504E-04 -.323E+01 0.533E+02 0.515E+02 0.228E+01 -.574E+02 -.587E+02 0.983E+00 0.404E+01 0.714E+01 -.350E-03 0.249E-03 0.212E-03 -.323E+01 -.533E+02 0.515E+02 0.228E+01 0.574E+02 -.587E+02 0.983E+00 -.404E+01 0.714E+01 -.350E-03 -.249E-03 0.212E-03 0.937E+01 0.886E+02 0.980E+02 -.950E+01 -.965E+02 -.993E+02 0.154E+00 0.786E+01 0.132E+01 -.420E-05 -.180E-03 0.973E-04 0.937E+01 -.886E+02 0.980E+02 -.950E+01 0.965E+02 -.993E+02 0.154E+00 -.786E+01 0.132E+01 -.420E-05 0.180E-03 0.973E-04 -.150E+02 0.307E+01 0.133E+02 0.185E+02 -.193E+01 -.725E+01 -.345E+01 -.116E+01 -.605E+01 0.129E-03 0.109E-03 0.624E-03 -.150E+02 -.307E+01 0.133E+02 0.185E+02 0.193E+01 -.725E+01 -.345E+01 0.116E+01 -.605E+01 0.129E-03 -.109E-03 0.624E-03 -.348E+02 -.118E-11 -.220E+03 0.355E+02 -.244E-14 0.228E+03 -.716E+00 0.000E+00 -.849E+01 0.525E-04 0.244E-13 -.557E-03 -.953E+02 -.469E-12 -.589E+02 0.103E+03 0.471E-14 0.554E+02 -.778E+01 0.000E+00 0.350E+01 -.836E-03 -.817E-13 0.186E-03 0.442E+02 -.885E-14 0.530E+02 -.469E+02 -.541E-16 -.607E+02 0.272E+01 0.000E+00 0.764E+01 -.136E-03 0.245E-12 -.704E-04 -.398E+02 0.120E-12 -.179E+03 0.409E+02 0.161E-14 0.186E+03 -.109E+01 0.000E+00 -.699E+01 -.181E-03 0.199E-13 0.778E-03 0.936E+02 0.188E-12 -.115E+03 -.100E+03 -.204E-14 0.120E+03 0.668E+01 0.000E+00 -.521E+01 -.267E-04 0.169E-12 0.221E-03 -.105E+03 -.389E-13 -.515E+02 0.112E+03 -.322E-14 0.477E+02 -.761E+01 0.000E+00 0.378E+01 0.258E-03 0.606E-13 0.147E-03 -.507E+02 0.220E+02 0.970E+02 0.558E+02 -.244E+02 -.932E+02 -.509E+01 0.237E+01 -.379E+01 0.210E-04 -.156E-04 -.551E-04 -.507E+02 -.220E+02 0.970E+02 0.558E+02 0.244E+02 -.932E+02 -.509E+01 -.237E+01 -.379E+01 0.210E-04 0.156E-04 -.551E-04 0.198E+02 0.487E+02 0.193E+03 -.219E+02 -.548E+02 -.197E+03 0.212E+01 0.609E+01 0.401E+01 -.233E-04 -.693E-05 -.116E-03 0.198E+02 -.487E+02 0.193E+03 -.219E+02 0.548E+02 -.197E+03 0.212E+01 -.609E+01 0.401E+01 -.233E-04 0.693E-05 -.116E-03 0.627E+02 -.186E+02 -.168E+03 -.694E+02 0.168E+02 0.173E+03 0.662E+01 0.182E+01 -.452E+01 0.444E-03 -.925E-04 -.169E-04 0.627E+02 0.186E+02 -.168E+03 -.694E+02 -.168E+02 0.173E+03 0.662E+01 -.182E+01 -.452E+01 0.444E-03 0.925E-04 -.169E-04 -.975E+01 -.461E+02 -.162E+03 0.155E+02 0.495E+02 0.166E+03 -.578E+01 -.338E+01 -.376E+01 0.424E-04 -.250E-03 -.321E-04 -.975E+01 0.461E+02 -.162E+03 0.155E+02 -.495E+02 0.166E+03 -.578E+01 0.338E+01 -.376E+01 0.424E-04 0.250E-03 -.321E-04 0.457E+02 0.166E+02 -.187E+03 -.504E+02 -.139E+02 0.193E+03 0.470E+01 -.263E+01 -.614E+01 -.441E-03 0.198E-03 0.318E-03 0.457E+02 -.166E+02 -.187E+03 -.504E+02 0.139E+02 0.193E+03 0.470E+01 0.263E+01 -.614E+01 -.441E-03 -.198E-03 0.318E-03 -.115E+02 0.506E+02 -.135E+03 0.171E+02 -.538E+02 0.137E+03 -.561E+01 0.320E+01 -.232E+01 0.885E-04 -.229E-04 0.134E-03 -.115E+02 -.506E+02 -.135E+03 0.171E+02 0.538E+02 0.137E+03 -.561E+01 -.320E+01 -.232E+01 0.885E-04 0.229E-04 0.134E-03 0.178E+02 0.691E+02 0.167E+03 -.191E+02 -.766E+02 -.169E+03 0.129E+01 0.754E+01 0.164E+01 -.718E-05 0.325E-04 -.678E-04 0.178E+02 -.691E+02 0.167E+03 -.191E+02 0.766E+02 -.169E+03 0.129E+01 -.754E+01 0.164E+01 -.718E-05 -.325E-04 -.678E-04 0.459E+02 -.376E+02 0.198E+03 -.504E+02 0.424E+02 -.203E+03 0.444E+01 -.489E+01 0.436E+01 0.219E-04 0.299E-04 0.210E-04 0.459E+02 0.376E+02 0.198E+03 -.504E+02 -.424E+02 -.203E+03 0.444E+01 0.489E+01 0.436E+01 0.219E-04 -.299E-04 0.210E-04 -.169E+02 -.623E-12 0.147E+03 0.197E+02 0.222E-15 -.153E+03 -.279E+01 0.000E+00 0.679E+01 0.237E-04 0.330E-12 0.254E-03 0.623E+02 -.404E-12 -.208E+03 -.697E+02 -.280E-14 0.212E+03 0.737E+01 0.000E+00 -.416E+01 0.179E-03 -.913E-13 -.136E-03 0.852E+02 -.166E-12 0.525E+02 -.935E+02 0.266E-14 -.531E+02 0.823E+01 0.000E+00 0.562E+00 0.312E-03 0.294E-12 0.146E-03 -.824E+02 0.211E-12 -.207E+03 0.888E+02 0.916E-15 0.212E+03 -.653E+01 0.000E+00 -.542E+01 -.279E-03 -.122E-12 -.943E-04 ----------------------------------------------------------------------------------------------- 0.662E+02 -.277E-11 0.132E+03 0.966E-12 -.368E-12 0.134E-11 -.663E+02 0.000E+00 -.132E+03 0.392E-02 -.420E-11 0.439E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.93038 8.02780 1.58160 0.003557 0.000000 -0.002378 4.45161 8.02780 4.10516 0.001423 0.000000 -0.007744 5.59507 13.18776 4.54817 -0.002840 0.001751 0.005503 5.59507 2.86784 4.54817 -0.002840 -0.001751 0.005503 0.03883 0.00000 4.19934 -0.003355 0.000000 0.006095 3.42086 0.00000 1.33941 0.001596 0.000000 -0.001411 2.87620 4.95364 2.19576 0.004900 0.002374 -0.008331 2.87620 11.10196 2.19576 0.004900 -0.002374 -0.008331 8.88264 12.19004 3.26338 -0.006174 0.008448 0.010621 8.88264 3.86556 3.26338 -0.006174 -0.008448 0.010621 1.39210 12.18222 7.97313 0.008619 0.003105 0.019265 1.39210 3.87338 7.97313 0.008619 -0.003105 0.019265 8.39834 0.00000 8.23369 0.017018 0.000000 -0.008966 3.47014 8.02780 7.99916 -0.001906 0.000000 -0.014641 6.14269 11.81067 8.21418 0.023363 -0.001510 0.004586 6.14269 4.24493 8.21418 0.023363 0.001510 0.004586 8.52698 13.36471 6.15344 -0.003752 0.001923 -0.001514 8.52698 2.69089 6.15344 -0.003752 -0.001923 -0.001514 3.78810 10.75382 5.96227 0.000222 -0.007548 -0.011930 3.78810 5.30178 5.96227 0.000222 0.007548 -0.011930 8.52311 13.27972 9.89084 -0.002978 -0.011812 -0.006406 8.52311 2.77588 9.89084 -0.002978 0.011812 -0.006406 3.55198 10.75819 9.82659 0.007778 0.025052 -0.009811 3.55198 5.29741 9.82659 0.007778 -0.025052 -0.009811 1.37028 8.02780 2.80094 0.003058 0.000000 0.000132 7.54368 8.02780 4.89110 -0.000608 0.000000 0.010453 2.77671 14.11778 3.69029 -0.000139 0.001302 0.002208 2.77671 1.93782 3.69029 -0.000139 -0.001302 0.002208 6.45820 0.00000 1.98235 -0.004045 0.000000 0.009513 0.41881 0.00000 1.01813 -0.001098 0.000000 0.001743 5.69223 5.70488 1.18823 -0.001373 -0.003500 -0.000155 5.69223 10.35072 1.18823 -0.001373 0.003500 -0.000155 4.73266 11.69151 6.60868 0.010703 -0.021683 0.000936 4.73266 4.36409 6.60868 0.010703 0.021683 0.000936 9.48331 12.28220 6.43383 0.000006 0.005492 0.004739 9.48331 3.77340 6.43383 0.000006 -0.005492 0.004739 7.18461 13.07595 6.66034 0.001435 -0.011383 -0.005333 7.18461 2.97965 6.66034 0.001435 0.011383 -0.005333 9.04230 14.68577 6.61015 -0.002951 -0.004965 0.001209 9.04230 1.36983 6.61015 -0.002951 0.004965 0.001209 3.99636 9.36641 6.43376 0.002080 0.019068 -0.000626 3.99636 6.68919 6.43376 0.002080 -0.019068 -0.000626 2.37167 11.19902 6.21267 0.000417 0.005982 -0.018766 2.37167 4.85658 6.21267 0.000417 -0.005982 -0.018766 8.41553 13.49770 4.62509 0.005212 -0.013223 -0.005579 8.41553 2.55790 4.62509 0.005212 0.013223 -0.005579 4.03476 10.77315 4.48211 -0.009301 0.012783 0.003459 4.03476 5.28245 4.48211 -0.009301 -0.012783 0.003459 1.51378 8.02780 7.09761 -0.008087 0.000000 0.000265 7.79037 10.51693 3.22284 0.009350 0.010892 0.000816 7.79037 5.53867 3.22284 0.009350 -0.010892 0.000816 2.09830 14.01538 7.09916 -0.013357 -0.019972 0.002310 2.09830 2.04022 7.09916 -0.013357 0.019972 0.002310 7.27802 10.15015 7.47310 0.026211 -0.006972 -0.013487 7.27802 5.90545 7.47310 0.026211 0.006972 -0.013487 0.80774 11.00031 4.01181 -0.009820 -0.003211 -0.008619 0.80774 5.05529 4.01181 -0.009820 0.003211 -0.008619 2.94663 11.99145 9.18918 0.018168 -0.000708 -0.003719 2.94663 4.06415 9.18918 0.018168 0.000708 -0.003719 7.74509 12.06794 9.41763 0.007615 -0.002700 -0.001183 7.74509 3.98766 9.41763 0.007615 0.002700 -0.001183 0.23948 13.24772 9.18905 -0.001969 -0.007412 0.007250 0.23948 2.80788 9.18905 -0.001969 0.007412 0.007250 7.77188 14.50750 9.37777 -0.012228 0.006742 0.006576 7.77188 1.54810 9.37777 -0.012228 -0.006742 0.006576 2.83847 9.56797 9.15496 -0.005556 -0.015136 0.011119 2.83847 6.48763 9.15496 -0.005556 0.015136 0.011119 4.98634 10.71638 9.42143 -0.005786 0.001401 -0.008759 4.98634 5.33922 9.42143 -0.005786 -0.001401 -0.008759 8.64900 13.31387 11.32457 0.007630 0.004931 0.006728 8.64900 2.74173 11.32457 0.007630 -0.004931 0.006728 3.36661 10.72277 11.25084 -0.009393 -0.002927 -0.003399 3.36661 5.33283 11.25084 -0.009393 0.002927 -0.003399 5.35640 8.02780 8.74998 0.025109 0.000000 -0.006579 6.51891 0.00000 7.33231 0.005313 0.000000 0.007340 0.75329 0.00000 8.81300 -0.004834 0.000000 -0.011126 0.59935 2.95685 2.00382 -0.014358 0.002136 -0.000436 0.59935 13.09875 2.00382 -0.014358 -0.002136 -0.000436 5.28083 13.63881 8.74985 -0.007257 0.009316 0.003027 5.28083 2.41679 8.74985 -0.007257 -0.009316 0.003027 0.40766 10.38491 8.60285 0.001174 -0.001615 0.010314 0.40766 5.67069 8.60285 0.001174 0.001615 0.010314 7.30614 3.10337 2.05248 0.001213 0.005859 0.007628 7.30614 12.95223 2.05248 0.001213 -0.005859 0.007628 5.36080 0.00000 4.81183 0.002421 0.000000 -0.003926 1.03001 0.00000 11.39163 -0.022073 0.000000 0.044158 1.29899 8.02780 6.15279 0.002063 0.000000 -0.000359 0.67508 8.02780 7.58838 -0.008437 0.000000 0.021055 6.94341 10.47404 2.67487 -0.001605 -0.010059 -0.015296 6.94341 5.58156 2.67487 -0.001605 0.010059 -0.015296 7.75336 9.79708 3.91271 0.005364 -0.014133 -0.001379 7.75336 6.25852 3.91271 0.005364 0.014133 -0.001379 2.40674 13.82057 6.19212 -0.001250 0.014016 0.002876 2.40674 2.23503 6.19212 -0.001250 -0.014016 0.002876 1.20875 14.43642 6.99210 -0.000394 0.009950 -0.001414 1.20875 1.61918 6.99210 -0.000394 -0.009950 -0.001414 8.24146 10.27535 7.63240 -0.016054 -0.006028 0.024736 8.24146 5.78025 7.63240 -0.016054 0.006028 0.024736 7.18481 9.67894 6.62388 0.002774 0.008102 0.017159 7.18481 6.37666 6.62388 0.002774 -0.008102 0.017159 0.79430 10.02721 3.85868 0.000694 -0.008753 -0.004952 0.79430 6.02839 3.85868 0.000694 0.008753 -0.004952 1.31149 11.14494 4.87843 0.006917 0.005349 0.007467 1.31149 4.91066 4.87843 0.006917 -0.005349 0.007467 5.45952 8.02780 9.71610 0.001176 0.000000 -0.024666 6.24671 8.02780 8.36715 -0.021658 0.000000 -0.000252 6.17410 0.00000 6.41481 0.000405 0.000000 -0.009489 0.92443 0.00000 9.80581 -0.022235 0.000000 0.013843 5.74204 0.00000 7.91551 -0.005031 0.000000 0.005582 1.62237 0.00000 8.38638 0.007914 0.000000 -0.007964 1.35807 2.59480 2.57035 0.006261 0.001356 0.004286 1.35807 13.46080 2.57035 0.006261 -0.001356 0.004286 0.32526 2.14823 1.48850 0.000215 -0.000863 -0.001356 0.32526 13.90737 1.48850 0.000215 0.000863 -0.001356 4.50921 13.43178 9.31817 -0.004763 -0.004247 -0.014950 4.50921 2.62382 9.31817 -0.004763 0.004247 -0.014950 6.01290 14.07190 9.26528 0.007689 -0.005344 -0.008275 6.01290 1.98370 9.26528 0.007689 0.005344 -0.008275 9.46153 10.69333 9.35788 0.006887 0.003053 0.001857 9.46153 5.36227 9.35788 0.006887 -0.003053 0.001857 1.23544 9.92206 8.96615 0.007717 0.006297 -0.003758 1.23544 6.13354 8.96615 0.007717 -0.006297 -0.003758 7.12739 2.15530 1.82918 -0.004451 0.004861 0.000622 7.12739 13.90030 1.82918 -0.004451 -0.004861 0.000622 6.74336 3.69656 1.49928 -0.004604 0.000897 -0.001237 6.74336 12.35904 1.49928 -0.004604 -0.000897 -0.001237 5.71554 0.00000 3.87782 -0.010060 0.000000 -0.000384 0.19760 0.00000 11.89429 0.010491 0.000000 -0.023124 4.38739 0.00000 4.72319 -0.009207 0.000000 -0.003818 1.76021 0.00000 12.02835 -0.035430 0.000000 -0.006616 ----------------------------------------------------------------------------------- total drift: -0.059635 -0.000000 0.007147 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4543829788 eV energy without entropy= -680.4543829788 energy(sigma->0) = -680.45438298 d Force = 0.6005486E-03[ 0.391E-03, 0.810E-03] d Energy = 0.6292495E-03-0.287E-04 d Force = 0.1825318E+01[ 0.183E+01, 0.183E+01] d Ewald = 0.1825319E+01-0.686E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000629 1 .order -0.000601 -0.000810 -0.000391 (g-gl).g = 0.344E-02 g.g = 0.310E-02 gl.gl = 0.574E-02 g(Force) = 0.310E-02 g(Stress)= 0.000E+00 ortho = 0.619E-04 gamma = 0.59920 trial = 0.25791 opt step = 0.49803 (harmonic = 0.49803) maximal distance =0.00192565 next E = -680.454536 (d E = -0.00078) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.7842697E-05 (-0.1062148E-01) number of electron 559.9999981 magnetization augmentation part 34.9556752 magnetization free energy = -0.670917767830E+03 energy without entropy= -0.670917767830E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2241104E-03 (-0.2760609E-03) number of electron 559.9999981 magnetization augmentation part 34.9558734 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0018 1.0018 free energy = -0.670917991940E+03 energy without entropy= -0.670917991940E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2443897E-04 (-0.8607397E-05) number of electron 559.9999981 magnetization augmentation part 34.9557877 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4339 0.9927 1.8751 free energy = -0.670917967501E+03 energy without entropy= -0.670917967501E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.8682182E-06 (-0.6702025E-05) number of electron 559.9999981 magnetization augmentation part 34.9557877 magnetization free energy = -0.670917966633E+03 energy without entropy= -0.670917966633E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0959 2 -39.8254 3 -39.5975 4 -39.5975 5 -39.9200 6 -40.5894 7 -40.4995 8 -40.4995 9 -44.2230 10 -44.2230 11 -42.3872 12 -42.3872 13 -42.3337 14 -42.3740 15 -42.3191 16 -42.3191 17 -99.0714 18 -99.0714 19 -98.7570 20 -98.7570 21 -97.1098 22 -97.1098 23 -97.1894 24 -97.1894 25 -98.1865 26 -98.3763 27 -98.2054 28 -98.2054 29 -98.1039 30 -97.5119 31 -98.1362 32 -98.1362 33 -78.3005 34 -78.3005 35 -78.5256 36 -78.5256 37 -78.5143 38 -78.5143 39 -78.6848 40 -78.6848 41 -78.3008 42 -78.3008 43 -78.4363 44 -78.4363 45 -78.9691 46 -78.9691 47 -78.2767 48 -78.2767 49 -79.3747 50 -80.3120 51 -80.3120 52 -78.9127 53 -78.9127 54 -79.0337 55 -79.0337 56 -80.0076 57 -80.0076 58 -76.9856 59 -76.9856 60 -76.8927 61 -76.8927 62 -76.8329 63 -76.8329 64 -77.0015 65 -77.0015 66 -77.1757 67 -77.1757 68 -76.9076 69 -76.9076 70 -76.1961 71 -76.1961 72 -76.2623 73 -76.2623 74 -78.5458 75 -78.6229 76 -77.9770 77 -80.2239 78 -80.2239 79 -78.1548 80 -78.1548 81 -78.5214 82 -78.5214 83 -80.3662 84 -80.3662 85 -79.5719 86 -77.9637 87 -43.4422 88 -43.2009 89 -43.3271 90 -43.3271 91 -43.5620 92 -43.5620 93 -42.7804 94 -42.7804 95 -42.4166 96 -42.4166 97 -42.4598 98 -42.4598 99 -42.9049 100 -42.9049 101 -43.6545 102 -43.6545 103 -42.6801 104 -42.6801 105 -42.3574 106 -42.5164 107 -42.3352 108 -40.8702 109 -42.5654 110 -42.2724 111 -43.2396 112 -43.2396 113 -43.4151 114 -43.4151 115 -41.7658 116 -41.7658 117 -41.4256 118 -41.4256 119 -42.1264 120 -42.1264 121 -41.3733 122 -41.3733 123 -43.6738 124 -43.6738 125 -43.8046 126 -43.8046 127 -42.9146 128 -41.7584 129 -43.4468 130 -42.0363 E-fermi : -2.6577 XC(G=0): -3.8733 alpha+bet : -3.0568 Fermi energy: -2.6576650479 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7965 2.00000 2 -33.3044 2.00000 3 -33.2223 2.00000 4 -33.2222 2.00000 5 -32.6363 2.00000 6 -32.5534 2.00000 7 -32.3400 2.00000 8 -32.3396 2.00000 9 -27.4973 2.00000 10 -27.4899 2.00000 11 -27.1116 2.00000 12 -27.1041 2.00000 13 -25.5472 2.00000 14 -25.5408 2.00000 15 -25.4625 2.00000 16 -25.4569 2.00000 17 -25.0063 2.00000 18 -25.0043 2.00000 19 -24.8043 2.00000 20 -24.8015 2.00000 21 -24.7676 2.00000 22 -24.7657 2.00000 23 -24.5308 2.00000 24 -24.5291 2.00000 25 -24.2441 2.00000 26 -24.0934 2.00000 27 -23.7364 2.00000 28 -23.7080 2.00000 29 -23.7027 2.00000 30 -23.6877 2.00000 31 -23.3883 2.00000 32 -23.3461 2.00000 33 -23.3330 2.00000 34 -23.2964 2.00000 35 -23.2902 2.00000 36 -23.2676 2.00000 37 -23.1870 2.00000 38 -23.1727 2.00000 39 -23.0825 2.00000 40 -23.0762 2.00000 41 -23.0387 2.00000 42 -22.9832 2.00000 43 -22.9179 2.00000 44 -22.9036 2.00000 45 -22.8551 2.00000 46 -22.7783 2.00000 47 -22.7738 2.00000 48 -22.7593 2.00000 49 -22.7537 2.00000 50 -22.4166 2.00000 51 -21.4728 2.00000 52 -21.4611 2.00000 53 -21.3953 2.00000 54 -21.3891 2.00000 55 -21.3503 2.00000 56 -21.3406 2.00000 57 -21.3189 2.00000 58 -21.2965 2.00000 59 -21.2777 2.00000 60 -21.2616 2.00000 61 -21.2508 2.00000 62 -21.2396 2.00000 63 -18.0117 2.00000 64 -17.9076 2.00000 65 -17.8394 2.00000 66 -17.7898 2.00000 67 -17.7743 2.00000 68 -17.6828 2.00000 69 -17.6688 2.00000 70 -17.3077 2.00000 71 -17.2379 2.00000 72 -17.1810 2.00000 73 -17.1472 2.00000 74 -16.8331 2.00000 75 -16.7877 2.00000 76 -16.7657 2.00000 77 -16.7403 2.00000 78 -16.7254 2.00000 79 -16.7169 2.00000 80 -16.6507 2.00000 81 -16.6491 2.00000 82 -16.5422 2.00000 83 -16.1628 2.00000 84 -16.1537 2.00000 85 -16.0902 2.00000 86 -16.0647 2.00000 87 -16.0537 2.00000 88 -16.0342 2.00000 89 -15.9019 2.00000 90 -15.8845 2.00000 91 -15.8629 2.00000 92 -15.8563 2.00000 93 -15.8424 2.00000 94 -15.8372 2.00000 95 -13.4675 2.00000 96 -13.3121 2.00000 97 -13.2064 2.00000 98 -13.1234 2.00000 99 -13.0064 2.00000 100 -12.8373 2.00000 101 -12.6651 2.00000 102 -12.5660 2.00000 103 -12.4225 2.00000 104 -12.3725 2.00000 105 -12.2508 2.00000 106 -12.2419 2.00000 107 -12.1650 2.00000 108 -12.0373 2.00000 109 -11.8449 2.00000 110 -11.8317 2.00000 111 -11.7240 2.00000 112 -11.6526 2.00000 113 -11.6491 2.00000 114 -11.5957 2.00000 115 -11.5354 2.00000 116 -11.3521 2.00000 117 -11.3135 2.00000 118 -11.1794 2.00000 119 -11.0874 2.00000 120 -11.0217 2.00000 121 -10.9562 2.00000 122 -10.9465 2.00000 123 -10.8826 2.00000 124 -10.8401 2.00000 125 -10.7501 2.00000 126 -10.7459 2.00000 127 -10.7036 2.00000 128 -10.6548 2.00000 129 -10.5988 2.00000 130 -10.5941 2.00000 131 -10.4965 2.00000 132 -10.4200 2.00000 133 -10.3964 2.00000 134 -10.2220 2.00000 135 -10.1876 2.00000 136 -10.1053 2.00000 137 -10.0904 2.00000 138 -10.0627 2.00000 139 -9.9709 2.00000 140 -9.9573 2.00000 141 -9.7022 2.00000 142 -9.6621 2.00000 143 -9.5217 2.00000 144 -9.4325 2.00000 145 -9.3674 2.00000 146 -9.3660 2.00000 147 -9.3599 2.00000 148 -9.2700 2.00000 149 -9.2270 2.00000 150 -8.9711 2.00000 151 -8.9614 2.00000 152 -8.8977 2.00000 153 -8.8843 2.00000 154 -8.6888 2.00000 155 -8.4045 2.00000 156 -8.3695 2.00000 157 -8.3580 2.00000 158 -8.3139 2.00000 159 -8.2117 2.00000 160 -8.1510 2.00000 161 -8.0397 2.00000 162 -8.0027 2.00000 163 -7.9564 2.00000 164 -7.8908 2.00000 165 -7.8870 2.00000 166 -7.8339 2.00000 167 -7.8099 2.00000 168 -7.7721 2.00000 169 -7.7342 2.00000 170 -7.6565 2.00000 171 -7.6493 2.00000 172 -7.5836 2.00000 173 -7.5045 2.00000 174 -7.4589 2.00000 175 -7.4520 2.00000 176 -7.3407 2.00000 177 -7.3268 2.00000 178 -7.2888 2.00000 179 -7.2865 2.00000 180 -7.2494 2.00000 181 -7.2201 2.00000 182 -7.2109 2.00000 183 -7.1793 2.00000 184 -7.1090 2.00000 185 -7.0845 2.00000 186 -7.0709 2.00000 187 -6.9974 2.00000 188 -6.9778 2.00000 189 -6.9335 2.00000 190 -6.9166 2.00000 191 -6.9063 2.00000 192 -6.8438 2.00000 193 -6.7686 2.00000 194 -6.7218 2.00000 195 -6.6996 2.00000 196 -6.6627 2.00000 197 -6.6277 2.00000 198 -6.5561 2.00000 199 -6.4424 2.00000 200 -6.4248 2.00000 201 -6.4159 2.00000 202 -6.3504 2.00000 203 -6.2347 2.00000 204 -6.2337 2.00000 205 -6.2139 2.00000 206 -6.1328 2.00000 207 -6.1302 2.00000 208 -6.0960 2.00000 209 -6.0841 2.00000 210 -6.0721 2.00000 211 -6.0509 2.00000 212 -6.0320 2.00000 213 -6.0259 2.00000 214 -6.0102 2.00000 215 -6.0053 2.00000 216 -5.9834 2.00000 217 -5.9574 2.00000 218 -5.9429 2.00000 219 -5.9289 2.00000 220 -5.8934 2.00000 221 -5.8898 2.00000 222 -5.8790 2.00000 223 -5.8266 2.00000 224 -5.8200 2.00000 225 -5.7923 2.00000 226 -5.7801 2.00000 227 -5.7714 2.00000 228 -5.7306 2.00000 229 -5.7097 2.00000 230 -5.6846 2.00000 231 -5.6564 2.00000 232 -5.6440 2.00000 233 -5.6278 2.00000 234 -5.5295 2.00000 235 -5.5030 2.00000 236 -5.4723 2.00000 237 -5.3899 2.00000 238 -5.3119 2.00000 239 -5.2847 2.00000 240 -5.2558 2.00000 241 -5.2022 2.00000 242 -5.1704 2.00000 243 -5.1436 2.00000 244 -5.1434 2.00000 245 -5.1256 2.00000 246 -5.0952 2.00000 247 -5.0909 2.00000 248 -5.0788 2.00000 249 -5.0562 2.00000 250 -5.0374 2.00000 251 -5.0199 2.00000 252 -5.0128 2.00000 253 -4.9898 2.00000 254 -4.9850 2.00000 255 -4.9608 2.00000 256 -4.9131 2.00000 257 -4.8873 2.00000 258 -4.8365 2.00000 259 -4.8119 2.00000 260 -4.8059 2.00000 261 -4.7886 2.00000 262 -4.7497 2.00000 263 -4.7328 2.00000 264 -4.7147 2.00000 265 -4.6903 2.00000 266 -4.5805 2.00000 267 -4.4722 2.00000 268 -4.3695 2.00000 269 -3.8783 2.00000 270 -3.7061 2.00000 271 -3.6105 2.00000 272 -3.4697 2.00000 273 -3.1230 2.00000 274 -3.0696 2.00000 275 -3.0673 2.00000 276 -3.0396 2.00000 277 -3.0317 2.00000 278 -2.9523 2.00000 279 -2.9193 2.00000 280 -2.9032 2.00000 281 -0.5684 0.00000 282 0.2172 0.00000 283 0.2526 0.00000 284 0.7008 0.00000 285 1.1254 0.00000 286 1.1680 0.00000 287 1.1969 0.00000 288 1.3536 0.00000 289 1.4625 0.00000 290 1.5499 0.00000 291 1.7184 0.00000 292 1.7493 0.00000 293 1.8083 0.00000 294 1.8538 0.00000 295 1.9715 0.00000 296 2.0329 0.00000 297 2.0805 0.00000 298 2.1837 0.00000 299 2.2317 0.00000 300 2.2479 0.00000 301 2.3368 0.00000 302 2.3798 0.00000 303 2.4373 0.00000 304 2.4647 0.00000 305 2.5711 0.00000 306 2.6295 0.00000 307 2.7036 0.00000 308 2.7782 0.00000 309 2.7899 0.00000 310 2.8073 0.00000 311 2.8486 0.00000 312 2.8614 0.00000 313 2.9057 0.00000 314 2.9645 0.00000 315 3.0448 0.00000 316 3.0553 0.00000 317 3.1354 0.00000 318 3.1566 0.00000 319 3.1660 0.00000 320 3.1983 0.00000 321 3.2816 0.00000 322 3.2846 0.00000 323 3.3334 0.00000 324 3.3720 0.00000 325 3.4259 0.00000 326 3.4289 0.00000 327 3.4937 0.00000 328 3.4996 0.00000 329 3.5566 0.00000 330 3.5622 0.00000 331 3.6130 0.00000 332 3.6608 0.00000 333 3.6653 0.00000 334 3.7118 0.00000 335 3.7225 0.00000 336 3.7413 0.00000 337 3.7801 0.00000 338 3.8137 0.00000 339 3.8681 0.00000 340 3.8900 0.00000 341 3.9158 0.00000 342 3.9331 0.00000 343 3.9899 0.00000 344 4.0116 0.00000 345 4.0269 0.00000 346 4.0468 0.00000 347 4.0534 0.00000 348 4.0890 0.00000 349 4.1123 0.00000 350 4.1272 0.00000 351 4.1777 0.00000 352 4.1815 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7965 2.00000 2 -33.3044 2.00000 3 -33.2223 2.00000 4 -33.2222 2.00000 5 -32.6363 2.00000 6 -32.5534 2.00000 7 -32.3400 2.00000 8 -32.3396 2.00000 9 -27.4972 2.00000 10 -27.4898 2.00000 11 -27.1118 2.00000 12 -27.1043 2.00000 13 -25.5462 2.00000 14 -25.5398 2.00000 15 -25.4635 2.00000 16 -25.4579 2.00000 17 -25.0064 2.00000 18 -25.0044 2.00000 19 -24.8044 2.00000 20 -24.8015 2.00000 21 -24.7677 2.00000 22 -24.7658 2.00000 23 -24.5305 2.00000 24 -24.5287 2.00000 25 -24.2441 2.00000 26 -24.0935 2.00000 27 -23.7353 2.00000 28 -23.7070 2.00000 29 -23.7053 2.00000 30 -23.6900 2.00000 31 -23.3876 2.00000 32 -23.3448 2.00000 33 -23.3306 2.00000 34 -23.2969 2.00000 35 -23.2889 2.00000 36 -23.2680 2.00000 37 -23.1873 2.00000 38 -23.1730 2.00000 39 -23.0801 2.00000 40 -23.0749 2.00000 41 -23.0385 2.00000 42 -22.9843 2.00000 43 -22.9206 2.00000 44 -22.9055 2.00000 45 -22.8550 2.00000 46 -22.7778 2.00000 47 -22.7732 2.00000 48 -22.7601 2.00000 49 -22.7546 2.00000 50 -22.4166 2.00000 51 -21.4693 2.00000 52 -21.4578 2.00000 53 -21.3814 2.00000 54 -21.3791 2.00000 55 -21.3577 2.00000 56 -21.3449 2.00000 57 -21.3272 2.00000 58 -21.3033 2.00000 59 -21.2785 2.00000 60 -21.2633 2.00000 61 -21.2518 2.00000 62 -21.2402 2.00000 63 -18.0151 2.00000 64 -17.9076 2.00000 65 -17.8395 2.00000 66 -17.7830 2.00000 67 -17.7748 2.00000 68 -17.6911 2.00000 69 -17.6777 2.00000 70 -17.3072 2.00000 71 -17.2376 2.00000 72 -17.1506 2.00000 73 -17.1449 2.00000 74 -16.8331 2.00000 75 -16.7874 2.00000 76 -16.7656 2.00000 77 -16.7395 2.00000 78 -16.7256 2.00000 79 -16.7185 2.00000 80 -16.6495 2.00000 81 -16.6485 2.00000 82 -16.5628 2.00000 83 -16.1618 2.00000 84 -16.1545 2.00000 85 -16.0904 2.00000 86 -16.0663 2.00000 87 -16.0544 2.00000 88 -16.0341 2.00000 89 -15.9010 2.00000 90 -15.8850 2.00000 91 -15.8629 2.00000 92 -15.8545 2.00000 93 -15.8430 2.00000 94 -15.8372 2.00000 95 -13.4165 2.00000 96 -13.2612 2.00000 97 -13.1947 2.00000 98 -13.1304 2.00000 99 -13.0658 2.00000 100 -12.9230 2.00000 101 -12.6615 2.00000 102 -12.5657 2.00000 103 -12.4194 2.00000 104 -12.3705 2.00000 105 -12.2509 2.00000 106 -12.2408 2.00000 107 -12.1659 2.00000 108 -12.0350 2.00000 109 -11.8645 2.00000 110 -11.8614 2.00000 111 -11.7416 2.00000 112 -11.6466 2.00000 113 -11.6164 2.00000 114 -11.5245 2.00000 115 -11.5200 2.00000 116 -11.3467 2.00000 117 -11.3222 2.00000 118 -11.2027 2.00000 119 -11.0959 2.00000 120 -11.0584 2.00000 121 -10.9251 2.00000 122 -10.8947 2.00000 123 -10.8857 2.00000 124 -10.8406 2.00000 125 -10.7996 2.00000 126 -10.7955 2.00000 127 -10.7408 2.00000 128 -10.6596 2.00000 129 -10.5898 2.00000 130 -10.5707 2.00000 131 -10.4348 2.00000 132 -10.4305 2.00000 133 -10.3787 2.00000 134 -10.1925 2.00000 135 -10.1774 2.00000 136 -10.0988 2.00000 137 -10.0965 2.00000 138 -10.0664 2.00000 139 -9.9849 2.00000 140 -9.9528 2.00000 141 -9.7214 2.00000 142 -9.6838 2.00000 143 -9.5335 2.00000 144 -9.4370 2.00000 145 -9.4047 2.00000 146 -9.3663 2.00000 147 -9.3005 2.00000 148 -9.2677 2.00000 149 -9.1142 2.00000 150 -9.0386 2.00000 151 -8.9644 2.00000 152 -8.9350 2.00000 153 -8.8855 2.00000 154 -8.6638 2.00000 155 -8.4541 2.00000 156 -8.4061 2.00000 157 -8.3707 2.00000 158 -8.2908 2.00000 159 -8.2046 2.00000 160 -8.1454 2.00000 161 -7.9876 2.00000 162 -7.9812 2.00000 163 -7.9490 2.00000 164 -7.9410 2.00000 165 -7.9078 2.00000 166 -7.8378 2.00000 167 -7.7763 2.00000 168 -7.7665 2.00000 169 -7.7299 2.00000 170 -7.6425 2.00000 171 -7.6309 2.00000 172 -7.5718 2.00000 173 -7.5024 2.00000 174 -7.4816 2.00000 175 -7.4739 2.00000 176 -7.4161 2.00000 177 -7.3981 2.00000 178 -7.2852 2.00000 179 -7.2313 2.00000 180 -7.2136 2.00000 181 -7.1824 2.00000 182 -7.1677 2.00000 183 -7.1185 2.00000 184 -7.0874 2.00000 185 -7.0732 2.00000 186 -7.0456 2.00000 187 -7.0255 2.00000 188 -6.9503 2.00000 189 -6.9474 2.00000 190 -6.9005 2.00000 191 -6.9000 2.00000 192 -6.8252 2.00000 193 -6.8226 2.00000 194 -6.7336 2.00000 195 -6.7297 2.00000 196 -6.7089 2.00000 197 -6.6692 2.00000 198 -6.5546 2.00000 199 -6.4587 2.00000 200 -6.3943 2.00000 201 -6.3426 2.00000 202 -6.3174 2.00000 203 -6.2675 2.00000 204 -6.2341 2.00000 205 -6.1993 2.00000 206 -6.1518 2.00000 207 -6.1215 2.00000 208 -6.0990 2.00000 209 -6.0602 2.00000 210 -6.0437 2.00000 211 -6.0402 2.00000 212 -6.0399 2.00000 213 -6.0263 2.00000 214 -6.0098 2.00000 215 -6.0015 2.00000 216 -5.9898 2.00000 217 -5.9712 2.00000 218 -5.9670 2.00000 219 -5.9421 2.00000 220 -5.9209 2.00000 221 -5.8759 2.00000 222 -5.8574 2.00000 223 -5.8567 2.00000 224 -5.8193 2.00000 225 -5.7958 2.00000 226 -5.7745 2.00000 227 -5.7684 2.00000 228 -5.7627 2.00000 229 -5.7269 2.00000 230 -5.6931 2.00000 231 -5.6725 2.00000 232 -5.6495 2.00000 233 -5.6040 2.00000 234 -5.4868 2.00000 235 -5.4696 2.00000 236 -5.4681 2.00000 237 -5.3788 2.00000 238 -5.3347 2.00000 239 -5.2753 2.00000 240 -5.2689 2.00000 241 -5.1784 2.00000 242 -5.1678 2.00000 243 -5.1631 2.00000 244 -5.1515 2.00000 245 -5.1455 2.00000 246 -5.1164 2.00000 247 -5.1121 2.00000 248 -5.1035 2.00000 249 -5.0774 2.00000 250 -5.0477 2.00000 251 -5.0378 2.00000 252 -5.0118 2.00000 253 -5.0034 2.00000 254 -4.9624 2.00000 255 -4.9038 2.00000 256 -4.9037 2.00000 257 -4.8942 2.00000 258 -4.8762 2.00000 259 -4.8192 2.00000 260 -4.8169 2.00000 261 -4.8014 2.00000 262 -4.7500 2.00000 263 -4.7473 2.00000 264 -4.7153 2.00000 265 -4.6960 2.00000 266 -4.5797 2.00000 267 -4.4724 2.00000 268 -4.3718 2.00000 269 -3.8214 2.00000 270 -3.6605 2.00000 271 -3.6557 2.00000 272 -3.5201 2.00000 273 -3.1266 2.00000 274 -3.0789 2.00000 275 -3.0630 2.00000 276 -3.0469 2.00000 277 -3.0016 2.00000 278 -2.9388 2.00000 279 -2.9366 2.00000 280 -2.9173 2.00000 281 -0.0765 0.00000 282 -0.0423 0.00000 283 0.5445 0.00000 284 0.7092 0.00000 285 0.7419 0.00000 286 0.9013 0.00000 287 0.9373 0.00000 288 1.2242 0.00000 289 1.6028 0.00000 290 1.7054 0.00000 291 1.7199 0.00000 292 1.7740 0.00000 293 1.8617 0.00000 294 1.8808 0.00000 295 1.9668 0.00000 296 2.0683 0.00000 297 2.1098 0.00000 298 2.1393 0.00000 299 2.2199 0.00000 300 2.3457 0.00000 301 2.3741 0.00000 302 2.4211 0.00000 303 2.5095 0.00000 304 2.5353 0.00000 305 2.5884 0.00000 306 2.6369 0.00000 307 2.6801 0.00000 308 2.6823 0.00000 309 2.7639 0.00000 310 2.7919 0.00000 311 2.8266 0.00000 312 2.8923 0.00000 313 2.9076 0.00000 314 2.9948 0.00000 315 3.0256 0.00000 316 3.1014 0.00000 317 3.1614 0.00000 318 3.1685 0.00000 319 3.2148 0.00000 320 3.2234 0.00000 321 3.2406 0.00000 322 3.2657 0.00000 323 3.2698 0.00000 324 3.3574 0.00000 325 3.3858 0.00000 326 3.4128 0.00000 327 3.4446 0.00000 328 3.4663 0.00000 329 3.5359 0.00000 330 3.5775 0.00000 331 3.6075 0.00000 332 3.6499 0.00000 333 3.6701 0.00000 334 3.7261 0.00000 335 3.7504 0.00000 336 3.7544 0.00000 337 3.7703 0.00000 338 3.7960 0.00000 339 3.8040 0.00000 340 3.8178 0.00000 341 3.8671 0.00000 342 3.8943 0.00000 343 3.9062 0.00000 344 3.9188 0.00000 345 3.9602 0.00000 346 4.0402 0.00000 347 4.0506 0.00000 348 4.0948 0.00000 349 4.1035 0.00000 350 4.1236 0.00000 351 4.1515 0.00000 352 4.1649 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.094 -0.000 0.001 -0.001 -0.000 0.001 -0.001 -1.094 -1.336 -0.000 0.003 -0.002 -0.000 0.003 -0.002 -0.000 -0.000 -18.262 -0.000 0.000 -17.962 -0.000 0.000 0.001 0.003 -0.000 -18.266 0.007 -0.000 -17.967 0.007 -0.001 -0.002 0.000 0.007 -18.259 0.000 0.007 -17.959 -0.000 -0.000 -17.962 -0.000 0.000 -17.661 -0.000 0.000 0.001 0.003 -0.000 -17.967 0.007 -0.000 -17.665 0.006 -0.001 -0.002 0.000 0.007 -17.959 0.000 0.006 -17.658 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.000 -0.000 0.002 -0.000 0.000 0.002 -0.000 0.000 -0.003 -0.001 0.000 0.003 0.001 0.000 0.003 0.001 0.006 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.022 0.000 -0.048 0.023 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.197 0.000 -0.225 0.097 0.000 0.191 -0.081 0.000 0.000 -0.008 0.007 0.001 0.000 0.000 3.130 0.000 0.000 -1.121 0.000 0.000 0.058 -0.035 0.000 0.000 0.000 0.047 -0.225 0.000 2.644 0.360 0.000 -0.693 -0.289 0.000 0.000 -0.043 0.007 0.006 -0.022 0.097 0.000 0.360 3.161 0.000 -0.289 -1.131 0.000 0.000 -0.015 -0.025 -0.026 0.000 0.000 -1.121 0.000 0.000 1.123 0.000 0.000 -0.050 0.028 0.000 0.000 0.000 -0.048 0.191 0.000 -0.693 -0.289 0.000 0.751 0.220 0.000 0.000 0.034 -0.005 -0.005 0.023 -0.081 0.000 -0.289 -1.131 0.000 0.220 1.111 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.058 0.000 0.000 -0.050 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.035 0.000 0.000 0.028 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.043 -0.015 0.000 0.034 0.012 0.000 0.000 0.005 -0.001 -0.000 -0.004 0.007 0.000 0.007 -0.025 0.000 -0.005 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.006 -0.026 0.000 -0.005 0.025 0.000 0.000 -0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130438 Edisp (eV): -9.53668 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127584.94084126855.04202************ 0.00000 0.00000 700.86005 Hartree136583.98492136547.26915************ 0.00000 -0.00000 438.68635 E(xc) -2505.49969 -2509.35245 -2506.54923 0.00000 0.00000 2.11952 Local ************************255009.32562 -0.00000 0.00000 -1092.07028 n-local -683.08307 -691.74900 -680.66079 -0.00000 0.00000 -2.86777 augment 154.21858 169.93554 156.15320 -0.00000 -0.00000 -2.49772 Kinetic 10153.00145 10373.10656 10181.90033 0.00000 0.00000 -44.46041 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.70520 -11.24009 -8.36360 -0.00000 0.00000 0.42471 ------------------------------------------------------------------------------------- Total -5.68334 -6.06433 -3.53164 0.00000 0.00000 0.19446 in kB -2.36262 -2.52100 -1.46814 0.00000 0.00000 0.08084 external pressure = -2.12 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.611E+02 -.425E-11 0.133E+04 0.605E+02 -.196E-13 -.133E+04 0.627E+00 0.000E+00 -.135E+01 -.362E-03 0.410E-12 0.165E-02 -.479E+02 0.312E-12 0.869E+03 0.475E+02 0.152E-13 -.866E+03 0.424E+00 0.000E+00 -.317E+01 0.106E-02 -.426E-12 0.259E-02 0.886E+02 -.631E+02 0.676E+03 -.888E+02 0.628E+02 -.673E+03 0.111E+00 0.331E+00 -.246E+01 0.967E-03 -.156E-02 0.196E-02 0.886E+02 0.631E+02 0.676E+03 -.888E+02 -.628E+02 -.673E+03 0.111E+00 -.331E+00 -.246E+01 0.967E-03 0.156E-02 0.196E-02 -.867E+02 0.101E-11 0.775E+03 0.863E+02 -.546E-13 -.774E+03 0.375E+00 0.000E+00 -.631E+00 -.255E-03 0.916E-12 -.246E-03 -.597E+02 0.207E-11 0.135E+04 0.584E+02 0.160E-13 -.134E+04 0.128E+01 0.000E+00 -.251E+01 -.153E-03 -.714E-12 -.887E-03 -.580E+01 -.477E+02 0.135E+04 0.692E+01 0.482E+02 -.135E+04 -.103E+01 -.403E+00 -.305E+01 0.178E-02 0.725E-03 0.237E-02 -.580E+01 0.477E+02 0.135E+04 0.692E+01 -.482E+02 -.135E+04 -.103E+01 0.403E+00 -.305E+01 0.178E-02 -.725E-03 0.237E-02 -.574E+01 0.216E+02 0.231E+03 0.540E+01 -.209E+02 -.230E+03 0.345E+00 -.648E+00 -.108E+01 -.276E-03 -.254E-03 0.787E-04 -.574E+01 -.216E+02 0.231E+03 0.540E+01 0.209E+02 -.230E+03 0.345E+00 0.648E+00 -.108E+01 -.276E-03 0.254E-03 0.787E-04 -.134E+02 0.639E+01 -.129E+03 0.133E+02 -.581E+01 0.131E+03 0.700E-01 -.574E+00 -.194E+01 -.204E-03 -.218E-03 -.783E-04 -.134E+02 -.639E+01 -.129E+03 0.133E+02 0.581E+01 0.131E+03 0.700E-01 0.574E+00 -.194E+01 -.204E-03 0.218E-03 -.783E-04 0.104E+02 -.190E-12 -.153E+03 -.108E+02 0.186E-14 0.155E+03 0.330E+00 0.000E+00 -.151E+01 -.530E-03 0.407E-12 0.114E-02 0.486E+01 -.543E-12 -.137E+03 -.461E+01 -.205E-15 0.139E+03 -.258E+00 0.000E+00 -.131E+01 0.997E-03 -.287E-12 -.188E-03 -.971E+00 0.181E+02 -.152E+03 0.656E+00 -.180E+02 0.154E+03 0.328E+00 -.661E-01 -.189E+01 0.183E-03 -.212E-03 0.517E-03 -.971E+00 -.181E+02 -.152E+03 0.656E+00 0.180E+02 0.154E+03 0.328E+00 0.661E-01 -.189E+01 0.183E-03 0.212E-03 0.517E-03 0.552E+01 0.271E+02 0.792E+02 -.581E+01 -.291E+02 -.751E+02 0.327E+00 0.197E+01 -.415E+01 -.354E-02 -.437E-02 0.284E-02 0.552E+01 -.271E+02 0.792E+02 -.581E+01 0.291E+02 -.751E+02 0.327E+00 -.197E+01 -.415E+01 -.354E-02 0.437E-02 0.284E-02 -.196E+01 0.129E+02 0.105E+03 0.332E+01 -.135E+02 -.105E+03 -.137E+01 0.557E+00 -.564E+00 0.736E-03 -.242E-02 -.221E-02 -.196E+01 -.129E+02 0.105E+03 0.332E+01 0.135E+02 -.105E+03 -.137E+01 -.557E+00 -.564E+00 0.736E-03 0.242E-02 -.221E-02 0.216E+02 0.427E+02 -.859E+03 -.198E+02 -.432E+02 0.866E+03 -.177E+01 0.517E+00 -.692E+01 -.172E-02 0.158E-03 0.416E-02 0.216E+02 -.427E+02 -.859E+03 -.198E+02 0.432E+02 0.866E+03 -.177E+01 -.517E+00 -.692E+01 -.172E-02 -.158E-03 0.416E-02 -.672E+01 0.151E+02 -.847E+03 0.749E+01 -.138E+02 0.855E+03 -.814E+00 -.128E+01 -.768E+01 0.533E-02 0.504E-03 -.264E-02 -.672E+01 -.151E+02 -.847E+03 0.749E+01 0.138E+02 0.855E+03 -.814E+00 0.128E+01 -.768E+01 0.533E-02 -.504E-03 -.264E-02 0.126E+02 -.640E-13 0.864E+03 -.124E+02 -.565E-14 -.864E+03 -.159E+00 0.000E+00 0.128E+00 0.637E-03 -.273E-12 0.567E-03 -.672E+02 -.734E-11 0.290E+03 0.673E+02 0.112E-13 -.289E+03 -.195E+00 0.000E+00 -.759E+00 -.175E-02 -.155E-11 0.127E-02 -.487E+02 -.543E+02 0.622E+03 0.491E+02 0.546E+02 -.621E+03 -.335E+00 -.245E+00 -.695E+00 0.755E-04 -.837E-03 0.329E-03 -.487E+02 0.543E+02 0.622E+03 0.491E+02 -.546E+02 -.621E+03 -.335E+00 0.245E+00 -.695E+00 0.755E-04 0.837E-03 0.329E-03 0.143E+02 0.958E-12 0.100E+04 -.138E+02 -.533E-14 -.100E+04 -.598E+00 0.000E+00 0.569E+00 0.258E-03 -.960E-12 -.217E-03 0.271E+02 0.185E-11 0.110E+04 -.276E+02 0.799E-14 -.110E+04 0.561E+00 0.000E+00 0.625E+00 -.313E-03 -.478E-12 -.687E-04 0.480E+02 -.350E+02 0.110E+04 -.485E+02 0.354E+02 -.110E+04 0.518E+00 -.403E+00 0.103E+01 0.412E-03 -.585E-03 0.445E-03 0.480E+02 0.350E+02 0.110E+04 -.485E+02 -.354E+02 -.110E+04 0.518E+00 0.403E+00 0.103E+01 0.412E-03 0.585E-03 0.445E-03 -.138E+03 -.148E+03 -.144E+03 0.163E+03 0.178E+03 0.162E+03 -.251E+02 -.296E+02 -.180E+02 0.414E-02 0.815E-03 0.200E-02 -.138E+03 0.148E+03 -.144E+03 0.163E+03 -.178E+03 0.162E+03 -.251E+02 0.296E+02 -.180E+02 0.414E-02 -.815E-03 0.200E-02 -.127E+03 0.247E+03 -.258E+02 0.154E+03 -.283E+03 0.315E+02 -.269E+02 0.360E+02 -.570E+01 0.220E-02 -.422E-02 0.123E-02 -.127E+03 -.247E+03 -.258E+02 0.154E+03 0.283E+03 0.315E+02 -.269E+02 -.360E+02 -.570E+01 0.220E-02 0.422E-02 0.123E-02 0.237E+03 0.609E+02 -.131E+03 -.280E+03 -.672E+02 0.148E+03 0.426E+02 0.631E+01 -.162E+02 -.252E-02 -.108E-02 0.907E-03 0.237E+03 -.609E+02 -.131E+03 -.280E+03 0.672E+02 0.148E+03 0.426E+02 -.631E+01 -.162E+02 -.252E-02 0.108E-02 0.907E-03 -.926E+02 -.198E+03 -.855E+02 0.107E+03 0.236E+03 0.972E+02 -.145E+02 -.380E+02 -.117E+02 -.206E-02 -.200E-02 0.260E-03 -.926E+02 0.198E+03 -.855E+02 0.107E+03 -.236E+03 0.972E+02 -.145E+02 0.380E+02 -.117E+02 -.206E-02 0.200E-02 0.260E-03 -.662E+02 0.215E+03 -.693E+02 0.747E+02 -.255E+03 0.812E+02 -.849E+01 0.398E+02 -.119E+02 0.393E-02 -.912E-02 0.399E-02 -.662E+02 -.215E+03 -.693E+02 0.747E+02 0.255E+03 0.812E+02 -.849E+01 -.398E+02 -.119E+02 0.393E-02 0.912E-02 0.399E-02 0.204E+03 -.307E+02 0.900E+01 -.241E+03 0.417E+02 -.202E+01 0.376E+02 -.110E+02 -.703E+01 -.868E-02 0.306E-02 0.251E-02 0.204E+03 0.307E+02 0.900E+01 -.241E+03 -.417E+02 -.202E+01 0.376E+02 0.110E+02 -.703E+01 -.868E-02 -.306E-02 0.251E-02 0.158E+02 -.201E+02 0.612E+03 -.212E+02 0.307E+02 -.645E+03 0.539E+01 -.106E+02 0.328E+02 -.153E-02 -.114E-02 0.315E-02 0.158E+02 0.201E+02 0.612E+03 -.212E+02 -.307E+02 -.645E+03 0.539E+01 0.106E+02 0.328E+02 -.153E-02 0.114E-02 0.315E-02 -.668E+02 0.192E+02 0.651E+03 0.747E+02 -.183E+02 -.692E+03 -.787E+01 -.862E+00 0.412E+02 0.399E-02 0.720E-04 -.101E-01 -.668E+02 -.192E+02 0.651E+03 0.747E+02 0.183E+02 -.692E+03 -.787E+01 0.862E+00 0.412E+02 0.399E-02 -.720E-04 -.101E-01 0.131E+03 0.639E-13 -.163E+03 -.945E+02 0.245E-13 0.179E+03 -.362E+02 0.000E+00 -.163E+02 0.198E-02 -.148E-11 0.434E-03 -.374E+02 0.462E+02 0.626E+03 0.596E+02 -.285E+02 -.632E+03 -.221E+02 -.177E+02 0.558E+01 -.131E-02 0.592E-03 0.165E-02 -.374E+02 -.462E+02 0.626E+03 0.596E+02 0.285E+02 -.632E+03 -.221E+02 0.177E+02 0.558E+01 -.131E-02 -.592E-03 0.165E-02 -.186E+03 -.113E+03 -.221E+03 0.209E+03 0.111E+03 0.258E+03 -.223E+02 0.224E+01 -.368E+02 -.332E-03 -.934E-03 0.102E-02 -.186E+03 0.113E+03 -.221E+03 0.209E+03 -.111E+03 0.258E+03 -.223E+02 -.224E+01 -.368E+02 -.332E-03 0.934E-03 0.102E-02 -.231E+02 0.156E+03 -.300E+03 -.477E+01 -.148E+03 0.326E+03 0.279E+02 -.821E+01 -.260E+02 -.156E-02 0.181E-02 0.250E-03 -.231E+02 -.156E+03 -.300E+03 -.477E+01 0.148E+03 0.326E+03 0.279E+02 0.821E+01 -.260E+02 -.156E-02 -.181E-02 0.250E-03 0.477E+02 0.674E+02 0.542E+03 -.572E+02 -.424E+02 -.558E+03 0.960E+01 -.250E+02 0.162E+02 -.952E-04 0.443E-03 0.161E-02 0.477E+02 -.674E+02 0.542E+03 -.572E+02 0.424E+02 -.558E+03 0.960E+01 0.250E+02 0.162E+02 -.952E-04 -.443E-03 0.161E-02 0.739E+02 -.250E+03 -.654E+03 -.846E+02 0.285E+03 0.642E+03 0.107E+02 -.348E+02 0.112E+02 0.150E-02 -.107E-02 0.108E-02 0.739E+02 0.250E+03 -.654E+03 -.846E+02 -.285E+03 0.642E+03 0.107E+02 0.348E+02 0.112E+02 0.150E-02 0.107E-02 0.108E-02 0.133E+03 0.288E+03 -.747E+03 -.149E+03 -.321E+03 0.740E+03 0.161E+02 0.334E+02 0.633E+01 0.111E-02 0.233E-02 0.220E-02 0.133E+03 -.288E+03 -.747E+03 -.149E+03 0.321E+03 0.740E+03 0.161E+02 -.334E+02 0.633E+01 0.111E-02 -.233E-02 0.220E-02 -.260E+03 0.205E+02 -.650E+03 0.296E+03 -.153E+02 0.637E+03 -.361E+02 -.523E+01 0.138E+02 -.377E-02 -.660E-03 0.371E-02 -.260E+03 -.205E+02 -.650E+03 0.296E+03 0.153E+02 0.637E+03 -.361E+02 0.523E+01 0.138E+02 -.377E-02 0.660E-03 0.371E-02 0.183E+03 -.198E+03 -.725E+03 -.204E+03 0.226E+03 0.717E+03 0.209E+02 -.279E+02 0.813E+01 0.569E-04 -.124E-02 0.276E-02 0.183E+03 0.198E+03 -.725E+03 -.204E+03 -.226E+03 0.717E+03 0.209E+02 0.279E+02 0.813E+01 0.569E-04 0.124E-02 0.276E-02 0.135E+03 0.221E+03 -.660E+03 -.152E+03 -.247E+03 0.649E+03 0.172E+02 0.263E+02 0.113E+02 0.207E-02 0.681E-03 0.430E-03 0.135E+03 -.221E+03 -.660E+03 -.152E+03 0.247E+03 0.649E+03 0.172E+02 -.263E+02 0.113E+02 0.207E-02 -.681E-03 0.430E-03 -.280E+03 0.518E+02 -.747E+03 0.320E+03 -.590E+02 0.742E+03 -.399E+02 0.718E+01 0.521E+01 0.222E-02 -.676E-04 0.411E-04 -.280E+03 -.518E+02 -.747E+03 0.320E+03 0.590E+02 0.742E+03 -.399E+02 -.718E+01 0.521E+01 0.222E-02 0.676E-04 0.411E-04 -.143E+01 0.482E+02 -.125E+04 0.613E+01 -.473E+02 0.131E+04 -.470E+01 -.872E+00 -.532E+02 -.774E-03 -.239E-03 -.160E-02 -.143E+01 -.482E+02 -.125E+04 0.613E+01 0.473E+02 0.131E+04 -.470E+01 0.872E+00 -.532E+02 -.774E-03 0.239E-03 -.160E-02 0.319E+02 0.226E+02 -.125E+04 -.388E+02 -.239E+02 0.130E+04 0.692E+01 0.130E+01 -.536E+02 0.135E-02 0.347E-03 -.298E-02 0.319E+02 -.226E+02 -.125E+04 -.388E+02 0.239E+02 0.130E+04 0.692E+01 -.130E+01 -.536E+02 0.135E-02 -.347E-03 -.298E-02 -.131E+03 -.313E-11 -.605E+03 0.998E+02 -.349E-13 0.586E+03 0.312E+02 0.000E+00 0.185E+02 0.196E-03 -.955E-12 -.303E-02 0.140E+03 0.141E-12 -.260E+03 -.104E+03 -.278E-13 0.269E+03 -.355E+02 0.000E+00 -.857E+01 -.690E-03 0.907E-12 0.146E-02 -.143E+03 -.326E-11 -.571E+03 0.112E+03 0.231E-13 0.561E+03 0.309E+02 0.000E+00 0.101E+02 -.117E-02 0.116E-11 0.358E-02 -.264E+01 -.669E+02 0.901E+03 -.549E+01 0.994E+02 -.907E+03 0.813E+01 -.324E+02 0.559E+01 -.317E-03 -.102E-04 -.575E-03 -.264E+01 0.669E+02 0.901E+03 -.549E+01 -.994E+02 -.907E+03 0.813E+01 0.324E+02 0.559E+01 -.317E-03 0.102E-04 -.575E-03 0.125E+03 -.128E+03 -.576E+03 -.124E+03 0.127E+03 0.537E+03 -.309E+00 0.103E+01 0.383E+02 0.168E-02 -.102E-02 -.380E-04 0.125E+03 0.128E+03 -.576E+03 -.124E+03 -.127E+03 0.537E+03 -.309E+00 -.103E+01 0.383E+02 0.168E-02 0.102E-02 -.380E-04 0.102E+03 0.169E+03 -.537E+03 -.109E+03 -.170E+03 0.502E+03 0.696E+01 0.106E+01 0.357E+02 -.837E-03 0.928E-03 0.601E-03 0.102E+03 -.169E+03 -.537E+03 -.109E+03 0.170E+03 0.502E+03 0.696E+01 -.106E+01 0.357E+02 -.837E-03 -.928E-03 0.601E-03 0.139E+02 0.354E+01 0.867E+03 0.736E+01 0.612E+01 -.843E+03 -.212E+02 -.964E+01 -.237E+02 -.839E-04 0.632E-03 0.551E-04 0.139E+02 -.354E+01 0.867E+03 0.736E+01 -.612E+01 -.843E+03 -.212E+02 0.964E+01 -.237E+02 -.839E-04 -.632E-03 0.551E-04 0.634E+02 0.127E-11 0.278E+03 -.404E+02 -.311E-14 -.245E+03 -.230E+02 0.000E+00 -.322E+02 0.897E-03 -.207E-12 0.134E-02 -.132E+03 0.772E-12 -.942E+03 0.135E+03 0.265E-16 0.902E+03 -.298E+01 0.000E+00 0.400E+02 -.346E-02 0.468E-12 0.466E-03 0.405E+02 -.142E-13 0.891E+02 -.422E+02 -.883E-15 -.974E+02 0.168E+01 0.000E+00 0.832E+01 0.291E-03 -.214E-12 0.684E-04 0.911E+02 -.132E-12 -.886E+02 -.984E+02 -.106E-14 0.931E+02 0.719E+01 0.000E+00 -.449E+01 0.331E-04 -.234E-12 0.530E-04 0.536E+02 0.102E+02 0.149E+03 -.594E+02 -.104E+02 -.153E+03 0.579E+01 0.174E+00 0.378E+01 0.684E-05 0.852E-04 0.397E-03 0.536E+02 -.102E+02 0.149E+03 -.594E+02 0.104E+02 -.153E+03 0.579E+01 -.174E+00 0.378E+01 0.684E-05 -.852E-04 0.397E-03 -.147E+01 0.536E+02 0.305E+02 0.129E+01 -.589E+02 -.252E+02 0.158E+00 0.528E+01 -.520E+01 -.285E-03 0.167E-03 0.198E-03 -.147E+01 -.536E+02 0.305E+02 0.129E+01 0.589E+02 -.252E+02 0.158E+00 -.528E+01 -.520E+01 -.285E-03 -.167E-03 0.198E-03 -.422E+02 -.659E+01 0.732E+02 0.450E+02 0.493E+01 -.808E+02 -.280E+01 0.171E+01 0.754E+01 0.562E-04 -.191E-03 0.195E-03 -.422E+02 0.659E+01 0.732E+02 0.450E+02 -.493E+01 -.808E+02 -.280E+01 -.171E+01 0.754E+01 0.562E-04 0.191E-03 0.195E-03 0.200E+02 -.444E+02 -.175E+02 -.270E+02 0.477E+02 0.169E+02 0.705E+01 -.337E+01 0.562E+00 0.240E-03 -.221E-03 0.242E-03 0.200E+02 0.444E+02 -.175E+02 -.270E+02 -.477E+02 0.169E+02 0.705E+01 0.337E+01 0.562E+00 0.240E-03 0.221E-03 0.242E-03 -.652E+02 0.262E+02 -.609E+02 0.731E+02 -.251E+02 0.625E+02 -.788E+01 -.113E+01 -.153E+01 -.487E-03 0.270E-03 -.332E-04 -.652E+02 -.262E+02 -.609E+02 0.731E+02 0.251E+02 0.625E+02 -.788E+01 0.113E+01 -.153E+01 -.487E-03 -.270E-03 -.332E-04 -.323E+01 0.532E+02 0.516E+02 0.229E+01 -.573E+02 -.587E+02 0.982E+00 0.403E+01 0.714E+01 -.355E-03 0.270E-03 0.201E-03 -.323E+01 -.532E+02 0.516E+02 0.229E+01 0.573E+02 -.587E+02 0.982E+00 -.403E+01 0.714E+01 -.355E-03 -.270E-03 0.201E-03 0.937E+01 0.886E+02 0.980E+02 -.951E+01 -.965E+02 -.993E+02 0.155E+00 0.787E+01 0.132E+01 -.166E-04 -.121E-03 0.160E-03 0.937E+01 -.886E+02 0.980E+02 -.951E+01 0.965E+02 -.993E+02 0.155E+00 -.787E+01 0.132E+01 -.166E-04 0.121E-03 0.160E-03 -.150E+02 0.305E+01 0.133E+02 0.185E+02 -.191E+01 -.726E+01 -.345E+01 -.116E+01 -.605E+01 0.106E-03 0.113E-03 0.677E-03 -.150E+02 -.305E+01 0.133E+02 0.185E+02 0.191E+01 -.726E+01 -.345E+01 0.116E+01 -.605E+01 0.106E-03 -.113E-03 0.677E-03 -.348E+02 0.333E-12 -.220E+03 0.355E+02 -.309E-14 0.228E+03 -.715E+00 0.000E+00 -.849E+01 0.410E-04 -.131E-12 -.511E-03 -.953E+02 -.733E-12 -.588E+02 0.103E+03 -.664E-14 0.554E+02 -.780E+01 0.000E+00 0.351E+01 -.864E-03 -.118E-12 0.202E-03 0.442E+02 -.248E-12 0.530E+02 -.469E+02 -.311E-14 -.606E+02 0.272E+01 0.000E+00 0.764E+01 -.100E-03 0.855E-13 -.145E-04 -.398E+02 0.288E-12 -.179E+03 0.409E+02 -.327E-14 0.186E+03 -.108E+01 0.000E+00 -.699E+01 -.249E-03 0.155E-12 0.853E-03 0.935E+02 -.124E-12 -.115E+03 -.100E+03 0.176E-14 0.120E+03 0.668E+01 0.000E+00 -.522E+01 0.207E-04 0.180E-12 0.273E-03 -.105E+03 0.110E-12 -.515E+02 0.112E+03 -.136E-14 0.477E+02 -.761E+01 0.000E+00 0.379E+01 0.201E-03 0.200E-12 0.223E-03 -.507E+02 0.220E+02 0.969E+02 0.558E+02 -.244E+02 -.931E+02 -.509E+01 0.237E+01 -.379E+01 -.230E-04 0.526E-06 -.532E-04 -.507E+02 -.220E+02 0.969E+02 0.558E+02 0.244E+02 -.931E+02 -.509E+01 -.237E+01 -.379E+01 -.230E-04 -.526E-06 -.532E-04 0.199E+02 0.487E+02 0.193E+03 -.220E+02 -.548E+02 -.197E+03 0.212E+01 0.609E+01 0.401E+01 -.407E-04 0.935E-05 -.116E-03 0.199E+02 -.487E+02 0.193E+03 -.220E+02 0.548E+02 -.197E+03 0.212E+01 -.609E+01 0.401E+01 -.407E-04 -.935E-05 -.116E-03 0.627E+02 -.186E+02 -.168E+03 -.694E+02 0.168E+02 0.173E+03 0.662E+01 0.182E+01 -.452E+01 0.458E-03 -.926E-04 0.247E-04 0.627E+02 0.186E+02 -.168E+03 -.694E+02 -.168E+02 0.173E+03 0.662E+01 -.182E+01 -.452E+01 0.458E-03 0.926E-04 0.247E-04 -.975E+01 -.461E+02 -.162E+03 0.155E+02 0.495E+02 0.166E+03 -.578E+01 -.338E+01 -.376E+01 0.114E-03 -.225E-03 0.131E-04 -.975E+01 0.461E+02 -.162E+03 0.155E+02 -.495E+02 0.166E+03 -.578E+01 0.338E+01 -.376E+01 0.114E-03 0.225E-03 0.131E-04 0.456E+02 0.166E+02 -.187E+03 -.504E+02 -.139E+02 0.193E+03 0.470E+01 -.263E+01 -.614E+01 -.435E-03 0.226E-03 0.336E-03 0.456E+02 -.166E+02 -.187E+03 -.504E+02 0.139E+02 0.193E+03 0.470E+01 0.263E+01 -.614E+01 -.435E-03 -.226E-03 0.336E-03 -.115E+02 0.506E+02 -.135E+03 0.171E+02 -.538E+02 0.137E+03 -.562E+01 0.320E+01 -.232E+01 0.866E-04 -.967E-05 0.159E-03 -.115E+02 -.506E+02 -.135E+03 0.171E+02 0.538E+02 0.137E+03 -.562E+01 -.320E+01 -.232E+01 0.866E-04 0.967E-05 0.159E-03 0.178E+02 0.691E+02 0.167E+03 -.191E+02 -.767E+02 -.169E+03 0.129E+01 0.754E+01 0.164E+01 0.103E-04 0.458E-04 -.476E-04 0.178E+02 -.691E+02 0.167E+03 -.191E+02 0.767E+02 -.169E+03 0.129E+01 -.754E+01 0.164E+01 0.103E-04 -.458E-04 -.476E-04 0.459E+02 -.375E+02 0.198E+03 -.504E+02 0.424E+02 -.203E+03 0.443E+01 -.489E+01 0.436E+01 0.522E-04 0.130E-04 0.560E-04 0.459E+02 0.375E+02 0.198E+03 -.504E+02 -.424E+02 -.203E+03 0.443E+01 0.489E+01 0.436E+01 0.522E-04 -.130E-04 0.560E-04 -.169E+02 0.333E-12 0.147E+03 0.197E+02 0.433E-14 -.153E+03 -.279E+01 0.000E+00 0.680E+01 0.579E-04 -.104E-12 0.250E-03 0.624E+02 0.354E-12 -.208E+03 -.698E+02 -.191E-14 0.212E+03 0.739E+01 0.000E+00 -.416E+01 0.184E-03 0.829E-13 -.149E-03 0.852E+02 -.549E-12 0.525E+02 -.934E+02 0.155E-14 -.531E+02 0.822E+01 0.000E+00 0.561E+00 0.316E-03 -.690E-13 0.163E-03 -.824E+02 -.708E-13 -.207E+03 0.889E+02 0.646E-15 0.212E+03 -.653E+01 0.000E+00 -.543E+01 -.366E-03 0.849E-13 -.879E-04 ----------------------------------------------------------------------------------------------- 0.663E+02 -.156E-10 0.133E+03 0.767E-12 -.443E-12 0.631E-11 -.664E+02 0.000E+00 -.133E+03 0.414E-02 0.649E-11 0.598E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.93052 8.02780 1.58177 0.002953 0.000000 -0.003441 4.45179 8.02780 4.10469 0.001372 0.000000 -0.007812 5.59500 13.18791 4.54807 -0.003401 0.001819 0.005499 5.59500 2.86769 4.54807 -0.003401 -0.001819 0.005499 0.03883 0.00000 4.19938 -0.003766 0.000000 0.006337 3.42081 0.00000 1.33941 0.001659 0.000000 -0.001262 2.87622 4.95380 2.19572 0.004567 0.002293 -0.009265 2.87622 11.10180 2.19572 0.004567 -0.002293 -0.009265 8.88260 12.18983 3.26319 -0.005953 0.008827 0.013872 8.88260 3.86577 3.26319 -0.005953 -0.008827 0.013872 1.39223 12.18234 7.97319 0.008806 0.002638 0.018855 1.39223 3.87326 7.97319 0.008806 -0.002638 0.018855 8.39857 0.00000 8.23397 0.015189 0.000000 -0.011394 3.47017 8.02780 7.99871 -0.004726 0.000000 -0.010587 6.14307 11.81049 8.21415 0.023254 0.000279 0.005471 6.14307 4.24511 8.21415 0.023254 -0.000279 0.005471 8.52669 13.36438 6.15367 0.030705 -0.001543 -0.011695 8.52669 2.69122 6.15367 0.030705 0.001543 -0.011695 3.78809 10.75368 5.96210 -0.021744 -0.001373 -0.027531 3.78809 5.30192 5.96210 -0.021744 0.001373 -0.027531 8.52300 13.27973 9.89125 0.006317 -0.012933 -0.039898 8.52300 2.77587 9.89125 0.006317 0.012933 -0.039898 3.55250 10.75822 9.82631 -0.008118 0.027608 -0.007435 3.55250 5.29738 9.82631 -0.008118 -0.027608 -0.007435 1.37029 8.02780 2.80090 0.003329 0.000000 -0.000070 7.54373 8.02780 4.89129 -0.001063 0.000000 0.010684 2.77661 14.11777 3.69032 0.000283 0.001844 0.002763 2.77661 1.93783 3.69032 0.000283 -0.001844 0.002763 6.45826 0.00000 1.98228 -0.004458 0.000000 0.009616 0.41875 0.00000 1.01840 -0.000960 0.000000 0.000920 5.69239 5.70476 1.18790 -0.001831 -0.003852 -0.000135 5.69239 10.35084 1.18790 -0.001831 0.003852 -0.000135 4.73273 11.69108 6.60854 0.013416 -0.020476 0.002934 4.73273 4.36452 6.60854 0.013416 0.020476 0.002934 9.48362 12.28178 6.43387 -0.017032 0.019368 0.003995 9.48362 3.77382 6.43387 -0.017032 -0.019368 0.003995 7.18460 13.07575 6.66032 -0.012470 -0.016898 0.005296 7.18460 2.97985 6.66032 -0.012470 0.016898 0.005296 9.04225 14.68566 6.60981 -0.006143 -0.008000 0.005838 9.04225 1.36994 6.60981 -0.006143 0.008000 0.005838 3.99607 9.36607 6.43370 -0.000877 0.031451 -0.009938 3.99607 6.68953 6.43370 -0.000877 -0.031451 -0.009938 2.37105 11.19966 6.21226 0.030606 -0.006326 -0.021780 2.37105 4.85594 6.21226 0.030606 0.006326 -0.021780 8.41514 13.49729 4.62536 0.005409 -0.015699 -0.009225 8.41514 2.55831 4.62536 0.005409 0.015699 -0.009225 4.03485 10.77356 4.48135 -0.012013 0.006327 0.030108 4.03485 5.28204 4.48135 -0.012013 -0.006327 0.030108 1.51373 8.02780 7.09766 -0.013129 0.000000 0.014077 7.79054 10.51634 3.22241 0.017306 0.016960 0.001689 7.79054 5.53926 3.22241 0.017306 -0.016960 0.001689 2.09819 14.01571 7.09929 -0.015525 -0.018503 0.004620 2.09819 2.03989 7.09929 -0.015525 0.018503 0.004620 7.27822 10.14939 7.47394 0.021744 -0.006386 -0.015549 7.27822 5.90621 7.47394 0.021744 0.006386 -0.015549 0.80788 11.00009 4.01185 -0.016458 -0.001223 -0.017463 0.80788 5.05551 4.01185 -0.016458 0.001223 -0.017463 2.94735 11.99155 9.18868 0.016914 -0.002083 -0.003818 2.94735 4.06405 9.18868 0.016914 0.002083 -0.003818 7.74517 12.06806 9.41812 -0.001250 -0.008756 -0.005869 7.74517 3.98754 9.41812 -0.001250 0.008756 -0.005869 0.23955 13.24695 9.18954 -0.006921 -0.001019 0.008207 0.23955 2.80865 9.18954 -0.006921 0.001019 0.008207 7.77189 14.50758 9.37797 -0.010108 0.004609 0.006020 7.77189 1.54802 9.37797 -0.010108 -0.004609 0.006020 2.83876 9.56791 9.15493 -0.002880 -0.013372 0.010254 2.83876 6.48769 9.15493 -0.002880 0.013372 0.010254 4.98658 10.71651 9.42124 0.005493 -0.002082 -0.009828 4.98658 5.33909 9.42124 0.005493 0.002082 -0.009828 8.64899 13.31389 11.32434 0.008862 0.007833 0.041503 8.64899 2.74171 11.32434 0.008862 -0.007833 0.041503 3.36674 10.72308 11.25052 -0.007339 -0.002702 -0.002370 3.36674 5.33252 11.25052 -0.007339 0.002702 -0.002370 5.35643 8.02780 8.74920 0.000146 0.000000 0.013095 6.51879 0.00000 7.33237 0.006483 0.000000 0.002334 0.75331 0.00000 8.81346 -0.009821 0.000000 -0.012107 0.59935 2.95675 2.00395 -0.018486 0.007885 -0.002160 0.59935 13.09885 2.00395 -0.018486 -0.007885 -0.002160 5.28086 13.63888 8.74953 -0.001597 0.009528 0.001269 5.28086 2.41672 8.74953 -0.001597 -0.009528 0.001269 0.40785 10.38485 8.60301 -0.003104 0.000535 0.014514 0.40785 5.67075 8.60301 -0.003104 -0.000535 0.014514 7.30584 3.10349 2.05280 -0.000070 0.010301 0.005339 7.30584 12.95211 2.05280 -0.000070 -0.010301 0.005339 5.36070 0.00000 4.81178 -0.019808 0.000000 0.004035 1.02916 0.00000 11.39184 -0.006494 0.000000 0.030811 1.29891 8.02780 6.15298 -0.002104 0.000000 -0.005028 0.67520 8.02780 7.58918 0.000263 0.000000 0.012012 6.94355 10.47385 2.67495 -0.008456 -0.011174 -0.019753 6.94355 5.58175 2.67495 -0.008456 0.011174 -0.019753 7.75352 9.79703 3.91266 0.004646 -0.018033 0.001228 7.75352 6.25857 3.91266 0.004646 0.018033 0.001228 2.40654 13.82085 6.19230 0.000109 0.012983 -0.000107 2.40654 2.23475 6.19230 0.000109 -0.012983 -0.000107 1.20863 14.43678 6.99212 0.000350 0.008327 -0.000987 1.20863 1.61882 6.99212 0.000350 -0.008327 -0.000987 8.24154 10.27527 7.63333 -0.013903 -0.007392 0.023375 8.24154 5.78033 7.63333 -0.013903 0.007392 0.023375 7.18514 9.67924 6.62403 0.004777 0.008868 0.020005 7.18514 6.37636 6.62403 0.004777 -0.008868 0.020005 0.79435 10.02705 3.85860 0.001504 -0.009942 -0.003967 0.79435 6.02855 3.85860 0.001504 0.009942 -0.003967 1.31155 11.14495 4.87830 0.010692 0.005169 0.013951 1.31155 4.91065 4.87830 0.010692 -0.005169 0.013951 5.45944 8.02780 9.71549 0.000295 0.000000 -0.032925 6.24624 8.02780 8.36660 0.004769 0.000000 -0.011561 6.17405 0.00000 6.41473 0.001823 0.000000 -0.004059 0.92409 0.00000 9.80638 -0.019013 0.000000 0.012316 5.74192 0.00000 7.91555 -0.005772 0.000000 0.005542 1.62218 0.00000 8.38651 0.010660 0.000000 -0.006080 1.35795 2.59484 2.57045 0.010239 -0.000855 0.007016 1.35795 13.46076 2.57045 0.010239 0.000855 0.007016 0.32525 2.14826 1.48860 -0.000364 -0.003839 -0.002809 0.32525 13.90734 1.48860 -0.000364 0.003839 -0.002809 4.50913 13.43157 9.31753 -0.006122 -0.004232 -0.012624 4.50913 2.62403 9.31753 -0.006122 0.004232 -0.012624 6.01309 14.07183 9.26503 0.003884 -0.006450 -0.008974 6.01309 1.98377 9.26503 0.003884 0.006450 -0.008974 9.46175 10.69346 9.35816 0.011113 0.001222 -0.002480 9.46175 5.36214 9.35816 0.011113 -0.001222 -0.002480 1.23563 9.92206 8.96623 0.008653 0.005836 -0.002935 1.23563 6.13354 8.96623 0.008653 -0.005836 -0.002935 7.12725 2.15552 1.82931 -0.004539 0.001251 0.000346 7.12725 13.90008 1.82931 -0.004539 -0.001251 0.000346 6.74315 3.69660 1.49930 -0.003068 0.000534 0.000460 6.74315 12.35900 1.49930 -0.003068 -0.000534 0.000460 5.71522 0.00000 3.87799 -0.005888 0.000000 -0.009953 0.19681 0.00000 11.89378 -0.005778 0.000000 -0.010727 4.38690 0.00000 4.72312 0.008946 0.000000 -0.001964 1.75929 0.00000 12.02856 -0.034863 0.000000 -0.004476 ----------------------------------------------------------------------------------- total drift: -0.061652 -0.000000 0.007407 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4546513013 eV energy without entropy= -680.4546513013 energy(sigma->0) = -680.45465130 d Force = 0.2138817E-03[ 0.640E-04, 0.364E-03] d Energy = 0.2683225E-03-0.544E-04 d Force = 0.1699469E+01[ 0.170E+01, 0.170E+01] d Ewald = 0.1699468E+01 0.858E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3824337E-03 (-0.1011010E-01) number of electron 559.9999981 magnetization augmentation part 34.9564340 magnetization free energy = -0.670918349935E+03 energy without entropy= -0.670918349935E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2132127E-03 (-0.2587111E-03) number of electron 559.9999981 magnetization augmentation part 34.9562876 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0258 1.0258 free energy = -0.670918563148E+03 energy without entropy= -0.670918563148E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2161024E-04 (-0.8407013E-05) number of electron 559.9999981 magnetization augmentation part 34.9562843 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2962 1.0386 1.5539 free energy = -0.670918541537E+03 energy without entropy= -0.670918541537E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3021742E-05 (-0.4289936E-05) number of electron 559.9999981 magnetization augmentation part 34.9562843 magnetization free energy = -0.670918538516E+03 energy without entropy= -0.670918538516E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0956 2 -39.8278 3 -39.5973 4 -39.5973 5 -39.9209 6 -40.5895 7 -40.4995 8 -40.4995 9 -44.2217 10 -44.2217 11 -42.3898 12 -42.3898 13 -42.3353 14 -42.3733 15 -42.3195 16 -42.3195 17 -99.0723 18 -99.0723 19 -98.7559 20 -98.7559 21 -97.1115 22 -97.1115 23 -97.1898 24 -97.1898 25 -98.1868 26 -98.3763 27 -98.2061 28 -98.2061 29 -98.1042 30 -97.5119 31 -98.1367 32 -98.1367 33 -78.2956 34 -78.2956 35 -78.5291 36 -78.5291 37 -78.5126 38 -78.5126 39 -78.6871 40 -78.6871 41 -78.3025 42 -78.3025 43 -78.4386 44 -78.4386 45 -78.9691 46 -78.9691 47 -78.2795 48 -78.2795 49 -79.3745 50 -80.3108 51 -80.3108 52 -78.9151 53 -78.9151 54 -79.0347 55 -79.0347 56 -80.0053 57 -80.0053 58 -76.9905 59 -76.9905 60 -76.8963 61 -76.8963 62 -76.8380 63 -76.8380 64 -77.0028 65 -77.0028 66 -77.1726 67 -77.1726 68 -76.9082 69 -76.9082 70 -76.1901 71 -76.1901 72 -76.2612 73 -76.2612 74 -78.5465 75 -78.6217 76 -77.9792 77 -80.2228 78 -80.2228 79 -78.1538 80 -78.1538 81 -78.5220 82 -78.5220 83 -80.3659 84 -80.3659 85 -79.5726 86 -77.9656 87 -43.4406 88 -43.2005 89 -43.3236 90 -43.3236 91 -43.5583 92 -43.5583 93 -42.7818 94 -42.7818 95 -42.4187 96 -42.4187 97 -42.4662 98 -42.4662 99 -42.9118 100 -42.9118 101 -43.6521 102 -43.6521 103 -42.6739 104 -42.6739 105 -42.3638 106 -42.5199 107 -42.3321 108 -40.8677 109 -42.5624 110 -42.2716 111 -43.2361 112 -43.2361 113 -43.4146 114 -43.4146 115 -41.7660 116 -41.7660 117 -41.4256 118 -41.4256 119 -42.1296 120 -42.1296 121 -41.3733 122 -41.3733 123 -43.6729 124 -43.6729 125 -43.8039 126 -43.8039 127 -42.9150 128 -41.7683 129 -43.4483 130 -42.0465 E-fermi : -2.6593 XC(G=0): -3.8794 alpha+bet : -3.0568 Fermi energy: -2.6592918681 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7962 2.00000 2 -33.3045 2.00000 3 -33.2223 2.00000 4 -33.2223 2.00000 5 -32.6372 2.00000 6 -32.5557 2.00000 7 -32.3398 2.00000 8 -32.3394 2.00000 9 -27.4983 2.00000 10 -27.4909 2.00000 11 -27.1126 2.00000 12 -27.1051 2.00000 13 -25.5479 2.00000 14 -25.5415 2.00000 15 -25.4632 2.00000 16 -25.4577 2.00000 17 -25.0047 2.00000 18 -25.0028 2.00000 19 -24.8020 2.00000 20 -24.7992 2.00000 21 -24.7658 2.00000 22 -24.7639 2.00000 23 -24.5270 2.00000 24 -24.5252 2.00000 25 -24.2450 2.00000 26 -24.0921 2.00000 27 -23.7385 2.00000 28 -23.7105 2.00000 29 -23.7071 2.00000 30 -23.6917 2.00000 31 -23.3886 2.00000 32 -23.3448 2.00000 33 -23.3320 2.00000 34 -23.2994 2.00000 35 -23.2912 2.00000 36 -23.2714 2.00000 37 -23.1878 2.00000 38 -23.1742 2.00000 39 -23.0840 2.00000 40 -23.0777 2.00000 41 -23.0375 2.00000 42 -22.9800 2.00000 43 -22.9182 2.00000 44 -22.9056 2.00000 45 -22.8582 2.00000 46 -22.7813 2.00000 47 -22.7760 2.00000 48 -22.7601 2.00000 49 -22.7533 2.00000 50 -22.4205 2.00000 51 -21.4721 2.00000 52 -21.4613 2.00000 53 -21.4002 2.00000 54 -21.3934 2.00000 55 -21.3500 2.00000 56 -21.3413 2.00000 57 -21.3204 2.00000 58 -21.2961 2.00000 59 -21.2800 2.00000 60 -21.2657 2.00000 61 -21.2463 2.00000 62 -21.2337 2.00000 63 -18.0117 2.00000 64 -17.9082 2.00000 65 -17.8400 2.00000 66 -17.7901 2.00000 67 -17.7746 2.00000 68 -17.6830 2.00000 69 -17.6690 2.00000 70 -17.3075 2.00000 71 -17.2377 2.00000 72 -17.1811 2.00000 73 -17.1471 2.00000 74 -16.8333 2.00000 75 -16.7879 2.00000 76 -16.7658 2.00000 77 -16.7404 2.00000 78 -16.7256 2.00000 79 -16.7170 2.00000 80 -16.6507 2.00000 81 -16.6491 2.00000 82 -16.5423 2.00000 83 -16.1637 2.00000 84 -16.1546 2.00000 85 -16.0924 2.00000 86 -16.0656 2.00000 87 -16.0559 2.00000 88 -16.0365 2.00000 89 -15.9017 2.00000 90 -15.8843 2.00000 91 -15.8626 2.00000 92 -15.8560 2.00000 93 -15.8422 2.00000 94 -15.8370 2.00000 95 -13.4684 2.00000 96 -13.3129 2.00000 97 -13.2040 2.00000 98 -13.1215 2.00000 99 -13.0061 2.00000 100 -12.8371 2.00000 101 -12.6622 2.00000 102 -12.5631 2.00000 103 -12.4205 2.00000 104 -12.3704 2.00000 105 -12.2479 2.00000 106 -12.2390 2.00000 107 -12.1665 2.00000 108 -12.0377 2.00000 109 -11.8490 2.00000 110 -11.8363 2.00000 111 -11.7253 2.00000 112 -11.6541 2.00000 113 -11.6505 2.00000 114 -11.5973 2.00000 115 -11.5376 2.00000 116 -11.3551 2.00000 117 -11.3142 2.00000 118 -11.1837 2.00000 119 -11.0883 2.00000 120 -11.0224 2.00000 121 -10.9582 2.00000 122 -10.9493 2.00000 123 -10.8842 2.00000 124 -10.8435 2.00000 125 -10.7508 2.00000 126 -10.7472 2.00000 127 -10.7051 2.00000 128 -10.6562 2.00000 129 -10.5988 2.00000 130 -10.5945 2.00000 131 -10.4976 2.00000 132 -10.4266 2.00000 133 -10.3977 2.00000 134 -10.2226 2.00000 135 -10.1881 2.00000 136 -10.1057 2.00000 137 -10.0908 2.00000 138 -10.0623 2.00000 139 -9.9703 2.00000 140 -9.9579 2.00000 141 -9.7022 2.00000 142 -9.6619 2.00000 143 -9.5223 2.00000 144 -9.4316 2.00000 145 -9.3683 2.00000 146 -9.3675 2.00000 147 -9.3593 2.00000 148 -9.2710 2.00000 149 -9.2273 2.00000 150 -8.9716 2.00000 151 -8.9627 2.00000 152 -8.8993 2.00000 153 -8.8857 2.00000 154 -8.6873 2.00000 155 -8.4045 2.00000 156 -8.3695 2.00000 157 -8.3563 2.00000 158 -8.3136 2.00000 159 -8.2130 2.00000 160 -8.1533 2.00000 161 -8.0404 2.00000 162 -8.0035 2.00000 163 -7.9565 2.00000 164 -7.8915 2.00000 165 -7.8874 2.00000 166 -7.8340 2.00000 167 -7.8098 2.00000 168 -7.7727 2.00000 169 -7.7346 2.00000 170 -7.6566 2.00000 171 -7.6492 2.00000 172 -7.5834 2.00000 173 -7.5046 2.00000 174 -7.4593 2.00000 175 -7.4523 2.00000 176 -7.3405 2.00000 177 -7.3267 2.00000 178 -7.2877 2.00000 179 -7.2854 2.00000 180 -7.2493 2.00000 181 -7.2203 2.00000 182 -7.2108 2.00000 183 -7.1790 2.00000 184 -7.1098 2.00000 185 -7.0850 2.00000 186 -7.0715 2.00000 187 -6.9979 2.00000 188 -6.9776 2.00000 189 -6.9337 2.00000 190 -6.9160 2.00000 191 -6.9057 2.00000 192 -6.8439 2.00000 193 -6.7692 2.00000 194 -6.7212 2.00000 195 -6.6997 2.00000 196 -6.6627 2.00000 197 -6.6281 2.00000 198 -6.5574 2.00000 199 -6.4429 2.00000 200 -6.4256 2.00000 201 -6.4168 2.00000 202 -6.3505 2.00000 203 -6.2357 2.00000 204 -6.2341 2.00000 205 -6.2142 2.00000 206 -6.1334 2.00000 207 -6.1306 2.00000 208 -6.0963 2.00000 209 -6.0847 2.00000 210 -6.0727 2.00000 211 -6.0513 2.00000 212 -6.0324 2.00000 213 -6.0264 2.00000 214 -6.0112 2.00000 215 -6.0064 2.00000 216 -5.9837 2.00000 217 -5.9577 2.00000 218 -5.9433 2.00000 219 -5.9292 2.00000 220 -5.8940 2.00000 221 -5.8902 2.00000 222 -5.8800 2.00000 223 -5.8277 2.00000 224 -5.8202 2.00000 225 -5.7929 2.00000 226 -5.7804 2.00000 227 -5.7719 2.00000 228 -5.7321 2.00000 229 -5.7101 2.00000 230 -5.6853 2.00000 231 -5.6574 2.00000 232 -5.6451 2.00000 233 -5.6300 2.00000 234 -5.5302 2.00000 235 -5.5036 2.00000 236 -5.4723 2.00000 237 -5.3908 2.00000 238 -5.3133 2.00000 239 -5.2854 2.00000 240 -5.2565 2.00000 241 -5.2023 2.00000 242 -5.1719 2.00000 243 -5.1446 2.00000 244 -5.1436 2.00000 245 -5.1269 2.00000 246 -5.0955 2.00000 247 -5.0899 2.00000 248 -5.0792 2.00000 249 -5.0570 2.00000 250 -5.0374 2.00000 251 -5.0199 2.00000 252 -5.0135 2.00000 253 -4.9902 2.00000 254 -4.9850 2.00000 255 -4.9618 2.00000 256 -4.9128 2.00000 257 -4.8881 2.00000 258 -4.8369 2.00000 259 -4.8115 2.00000 260 -4.8056 2.00000 261 -4.7886 2.00000 262 -4.7498 2.00000 263 -4.7331 2.00000 264 -4.7144 2.00000 265 -4.6908 2.00000 266 -4.5807 2.00000 267 -4.4738 2.00000 268 -4.3717 2.00000 269 -3.8797 2.00000 270 -3.7075 2.00000 271 -3.6132 2.00000 272 -3.4725 2.00000 273 -3.1220 2.00000 274 -3.0695 2.00000 275 -3.0669 2.00000 276 -3.0391 2.00000 277 -3.0298 2.00000 278 -2.9507 2.00000 279 -2.9187 2.00000 280 -2.9027 2.00000 281 -0.5685 0.00000 282 0.2171 0.00000 283 0.2527 0.00000 284 0.7010 0.00000 285 1.1249 0.00000 286 1.1684 0.00000 287 1.1966 0.00000 288 1.3533 0.00000 289 1.4626 0.00000 290 1.5498 0.00000 291 1.7178 0.00000 292 1.7490 0.00000 293 1.8082 0.00000 294 1.8537 0.00000 295 1.9706 0.00000 296 2.0341 0.00000 297 2.0802 0.00000 298 2.1834 0.00000 299 2.2308 0.00000 300 2.2476 0.00000 301 2.3369 0.00000 302 2.3799 0.00000 303 2.4375 0.00000 304 2.4636 0.00000 305 2.5686 0.00000 306 2.6291 0.00000 307 2.7010 0.00000 308 2.7770 0.00000 309 2.7903 0.00000 310 2.8070 0.00000 311 2.8477 0.00000 312 2.8598 0.00000 313 2.9044 0.00000 314 2.9638 0.00000 315 3.0447 0.00000 316 3.0502 0.00000 317 3.1350 0.00000 318 3.1565 0.00000 319 3.1644 0.00000 320 3.1968 0.00000 321 3.2806 0.00000 322 3.2828 0.00000 323 3.3319 0.00000 324 3.3702 0.00000 325 3.4233 0.00000 326 3.4243 0.00000 327 3.4938 0.00000 328 3.4945 0.00000 329 3.5535 0.00000 330 3.5602 0.00000 331 3.6100 0.00000 332 3.6610 0.00000 333 3.6646 0.00000 334 3.7100 0.00000 335 3.7201 0.00000 336 3.7375 0.00000 337 3.7747 0.00000 338 3.8116 0.00000 339 3.8681 0.00000 340 3.8896 0.00000 341 3.9132 0.00000 342 3.9323 0.00000 343 3.9884 0.00000 344 4.0107 0.00000 345 4.0241 0.00000 346 4.0461 0.00000 347 4.0511 0.00000 348 4.0860 0.00000 349 4.1112 0.00000 350 4.1249 0.00000 351 4.1763 0.00000 352 4.1795 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7962 2.00000 2 -33.3045 2.00000 3 -33.2223 2.00000 4 -33.2223 2.00000 5 -32.6372 2.00000 6 -32.5557 2.00000 7 -32.3398 2.00000 8 -32.3394 2.00000 9 -27.4983 2.00000 10 -27.4908 2.00000 11 -27.1128 2.00000 12 -27.1053 2.00000 13 -25.5469 2.00000 14 -25.5405 2.00000 15 -25.4642 2.00000 16 -25.4587 2.00000 17 -25.0048 2.00000 18 -25.0029 2.00000 19 -24.8020 2.00000 20 -24.7992 2.00000 21 -24.7658 2.00000 22 -24.7640 2.00000 23 -24.5266 2.00000 24 -24.5248 2.00000 25 -24.2450 2.00000 26 -24.0921 2.00000 27 -23.7374 2.00000 28 -23.7098 2.00000 29 -23.7095 2.00000 30 -23.6940 2.00000 31 -23.3878 2.00000 32 -23.3434 2.00000 33 -23.3294 2.00000 34 -23.2999 2.00000 35 -23.2899 2.00000 36 -23.2719 2.00000 37 -23.1881 2.00000 38 -23.1745 2.00000 39 -23.0816 2.00000 40 -23.0764 2.00000 41 -23.0372 2.00000 42 -22.9809 2.00000 43 -22.9209 2.00000 44 -22.9076 2.00000 45 -22.8581 2.00000 46 -22.7808 2.00000 47 -22.7752 2.00000 48 -22.7610 2.00000 49 -22.7541 2.00000 50 -22.4205 2.00000 51 -21.4685 2.00000 52 -21.4579 2.00000 53 -21.3859 2.00000 54 -21.3829 2.00000 55 -21.3590 2.00000 56 -21.3469 2.00000 57 -21.3279 2.00000 58 -21.3030 2.00000 59 -21.2815 2.00000 60 -21.2671 2.00000 61 -21.2463 2.00000 62 -21.2339 2.00000 63 -18.0151 2.00000 64 -17.9081 2.00000 65 -17.8401 2.00000 66 -17.7833 2.00000 67 -17.7751 2.00000 68 -17.6912 2.00000 69 -17.6780 2.00000 70 -17.3070 2.00000 71 -17.2374 2.00000 72 -17.1506 2.00000 73 -17.1448 2.00000 74 -16.8333 2.00000 75 -16.7876 2.00000 76 -16.7657 2.00000 77 -16.7397 2.00000 78 -16.7258 2.00000 79 -16.7186 2.00000 80 -16.6495 2.00000 81 -16.6485 2.00000 82 -16.5630 2.00000 83 -16.1627 2.00000 84 -16.1555 2.00000 85 -16.0926 2.00000 86 -16.0671 2.00000 87 -16.0566 2.00000 88 -16.0364 2.00000 89 -15.9009 2.00000 90 -15.8848 2.00000 91 -15.8626 2.00000 92 -15.8542 2.00000 93 -15.8428 2.00000 94 -15.8371 2.00000 95 -13.4176 2.00000 96 -13.2615 2.00000 97 -13.1929 2.00000 98 -13.1291 2.00000 99 -13.0647 2.00000 100 -12.9226 2.00000 101 -12.6587 2.00000 102 -12.5628 2.00000 103 -12.4174 2.00000 104 -12.3684 2.00000 105 -12.2481 2.00000 106 -12.2379 2.00000 107 -12.1673 2.00000 108 -12.0354 2.00000 109 -11.8689 2.00000 110 -11.8656 2.00000 111 -11.7425 2.00000 112 -11.6480 2.00000 113 -11.6179 2.00000 114 -11.5266 2.00000 115 -11.5221 2.00000 116 -11.3503 2.00000 117 -11.3232 2.00000 118 -11.2067 2.00000 119 -11.0966 2.00000 120 -11.0589 2.00000 121 -10.9263 2.00000 122 -10.8973 2.00000 123 -10.8880 2.00000 124 -10.8417 2.00000 125 -10.8023 2.00000 126 -10.7975 2.00000 127 -10.7437 2.00000 128 -10.6599 2.00000 129 -10.5896 2.00000 130 -10.5712 2.00000 131 -10.4414 2.00000 132 -10.4317 2.00000 133 -10.3802 2.00000 134 -10.1928 2.00000 135 -10.1779 2.00000 136 -10.0992 2.00000 137 -10.0970 2.00000 138 -10.0660 2.00000 139 -9.9843 2.00000 140 -9.9534 2.00000 141 -9.7213 2.00000 142 -9.6837 2.00000 143 -9.5342 2.00000 144 -9.4360 2.00000 145 -9.4057 2.00000 146 -9.3652 2.00000 147 -9.3017 2.00000 148 -9.2686 2.00000 149 -9.1155 2.00000 150 -9.0397 2.00000 151 -8.9660 2.00000 152 -8.9358 2.00000 153 -8.8865 2.00000 154 -8.6624 2.00000 155 -8.4530 2.00000 156 -8.4046 2.00000 157 -8.3718 2.00000 158 -8.2907 2.00000 159 -8.2059 2.00000 160 -8.1477 2.00000 161 -7.9885 2.00000 162 -7.9822 2.00000 163 -7.9493 2.00000 164 -7.9415 2.00000 165 -7.9079 2.00000 166 -7.8378 2.00000 167 -7.7761 2.00000 168 -7.7669 2.00000 169 -7.7303 2.00000 170 -7.6424 2.00000 171 -7.6307 2.00000 172 -7.5714 2.00000 173 -7.5022 2.00000 174 -7.4824 2.00000 175 -7.4745 2.00000 176 -7.4153 2.00000 177 -7.3971 2.00000 178 -7.2849 2.00000 179 -7.2307 2.00000 180 -7.2139 2.00000 181 -7.1825 2.00000 182 -7.1684 2.00000 183 -7.1194 2.00000 184 -7.0879 2.00000 185 -7.0726 2.00000 186 -7.0454 2.00000 187 -7.0261 2.00000 188 -6.9498 2.00000 189 -6.9467 2.00000 190 -6.8996 2.00000 191 -6.8991 2.00000 192 -6.8254 2.00000 193 -6.8233 2.00000 194 -6.7341 2.00000 195 -6.7298 2.00000 196 -6.7089 2.00000 197 -6.6696 2.00000 198 -6.5557 2.00000 199 -6.4592 2.00000 200 -6.3950 2.00000 201 -6.3433 2.00000 202 -6.3175 2.00000 203 -6.2688 2.00000 204 -6.2346 2.00000 205 -6.1996 2.00000 206 -6.1527 2.00000 207 -6.1223 2.00000 208 -6.0991 2.00000 209 -6.0606 2.00000 210 -6.0443 2.00000 211 -6.0405 2.00000 212 -6.0405 2.00000 213 -6.0266 2.00000 214 -6.0102 2.00000 215 -6.0021 2.00000 216 -5.9908 2.00000 217 -5.9724 2.00000 218 -5.9673 2.00000 219 -5.9425 2.00000 220 -5.9214 2.00000 221 -5.8769 2.00000 222 -5.8578 2.00000 223 -5.8576 2.00000 224 -5.8196 2.00000 225 -5.7961 2.00000 226 -5.7748 2.00000 227 -5.7699 2.00000 228 -5.7635 2.00000 229 -5.7273 2.00000 230 -5.6946 2.00000 231 -5.6743 2.00000 232 -5.6500 2.00000 233 -5.6046 2.00000 234 -5.4870 2.00000 235 -5.4711 2.00000 236 -5.4682 2.00000 237 -5.3800 2.00000 238 -5.3348 2.00000 239 -5.2767 2.00000 240 -5.2693 2.00000 241 -5.1789 2.00000 242 -5.1684 2.00000 243 -5.1640 2.00000 244 -5.1523 2.00000 245 -5.1469 2.00000 246 -5.1161 2.00000 247 -5.1128 2.00000 248 -5.1030 2.00000 249 -5.0781 2.00000 250 -5.0476 2.00000 251 -5.0383 2.00000 252 -5.0126 2.00000 253 -5.0034 2.00000 254 -4.9630 2.00000 255 -4.9043 2.00000 256 -4.9035 2.00000 257 -4.8951 2.00000 258 -4.8756 2.00000 259 -4.8197 2.00000 260 -4.8172 2.00000 261 -4.8012 2.00000 262 -4.7499 2.00000 263 -4.7477 2.00000 264 -4.7148 2.00000 265 -4.6966 2.00000 266 -4.5799 2.00000 267 -4.4740 2.00000 268 -4.3740 2.00000 269 -3.8224 2.00000 270 -3.6637 2.00000 271 -3.6566 2.00000 272 -3.5234 2.00000 273 -3.1255 2.00000 274 -3.0781 2.00000 275 -3.0623 2.00000 276 -3.0465 2.00000 277 -3.0008 2.00000 278 -2.9378 2.00000 279 -2.9353 2.00000 280 -2.9164 2.00000 281 -0.0763 0.00000 282 -0.0425 0.00000 283 0.5444 0.00000 284 0.7097 0.00000 285 0.7416 0.00000 286 0.9011 0.00000 287 0.9377 0.00000 288 1.2234 0.00000 289 1.6022 0.00000 290 1.7053 0.00000 291 1.7203 0.00000 292 1.7734 0.00000 293 1.8609 0.00000 294 1.8809 0.00000 295 1.9663 0.00000 296 2.0678 0.00000 297 2.1103 0.00000 298 2.1393 0.00000 299 2.2201 0.00000 300 2.3449 0.00000 301 2.3740 0.00000 302 2.4216 0.00000 303 2.5092 0.00000 304 2.5362 0.00000 305 2.5885 0.00000 306 2.6367 0.00000 307 2.6801 0.00000 308 2.6820 0.00000 309 2.7632 0.00000 310 2.7914 0.00000 311 2.8263 0.00000 312 2.8904 0.00000 313 2.9071 0.00000 314 2.9938 0.00000 315 3.0250 0.00000 316 3.1004 0.00000 317 3.1612 0.00000 318 3.1642 0.00000 319 3.2133 0.00000 320 3.2208 0.00000 321 3.2385 0.00000 322 3.2652 0.00000 323 3.2692 0.00000 324 3.3539 0.00000 325 3.3769 0.00000 326 3.4107 0.00000 327 3.4417 0.00000 328 3.4655 0.00000 329 3.5354 0.00000 330 3.5711 0.00000 331 3.6050 0.00000 332 3.6483 0.00000 333 3.6700 0.00000 334 3.7230 0.00000 335 3.7450 0.00000 336 3.7527 0.00000 337 3.7701 0.00000 338 3.7947 0.00000 339 3.8019 0.00000 340 3.8114 0.00000 341 3.8660 0.00000 342 3.8897 0.00000 343 3.9056 0.00000 344 3.9171 0.00000 345 3.9588 0.00000 346 4.0372 0.00000 347 4.0428 0.00000 348 4.0802 0.00000 349 4.1013 0.00000 350 4.1192 0.00000 351 4.1502 0.00000 352 4.1640 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.094 -0.000 0.001 -0.001 -0.000 0.001 -0.001 -1.094 -1.336 -0.000 0.003 -0.002 -0.000 0.003 -0.002 -0.000 -0.000 -18.262 -0.000 0.000 -17.962 -0.000 0.000 0.001 0.003 -0.000 -18.266 0.007 -0.000 -17.967 0.007 -0.001 -0.002 0.000 0.007 -18.259 0.000 0.007 -17.959 -0.000 -0.000 -17.962 -0.000 0.000 -17.661 -0.000 0.000 0.001 0.003 -0.000 -17.967 0.007 -0.000 -17.665 0.006 -0.001 -0.002 0.000 0.007 -17.959 0.000 0.006 -17.658 0.000 0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 0.002 -0.000 -0.000 0.002 -0.000 -0.000 -0.003 -0.001 0.000 0.003 0.001 0.000 0.003 0.001 0.006 0.001 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.022 0.000 -0.048 0.023 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.197 0.000 -0.225 0.096 0.000 0.192 -0.081 0.000 0.000 -0.008 0.007 0.001 0.000 0.000 3.131 0.000 0.000 -1.121 0.000 0.000 0.058 -0.035 0.000 0.000 0.000 0.047 -0.225 0.000 2.644 0.360 0.000 -0.693 -0.289 0.000 0.000 -0.043 0.007 0.006 -0.022 0.096 0.000 0.360 3.161 0.000 -0.289 -1.131 0.000 0.000 -0.015 -0.025 -0.026 0.000 0.000 -1.121 0.000 0.000 1.123 0.000 0.000 -0.050 0.028 0.000 0.000 0.000 -0.048 0.192 0.000 -0.693 -0.289 0.000 0.751 0.220 0.000 0.000 0.034 -0.005 -0.005 0.023 -0.081 0.000 -0.289 -1.131 0.000 0.220 1.111 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.058 0.000 0.000 -0.050 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.035 0.000 0.000 0.028 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.043 -0.015 0.000 0.034 0.012 0.000 0.000 0.005 -0.001 -0.000 -0.004 0.007 0.000 0.007 -0.025 0.000 -0.005 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.006 -0.026 0.000 -0.005 0.025 0.000 0.000 -0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130444 Edisp (eV): -9.53677 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127584.71666126853.34477************ -0.00000 -0.00000 701.16633 Hartree136582.61612136544.97596************ 0.00000 -0.00000 438.94896 E(xc) -2505.50549 -2509.36034 -2506.55692 -0.00000 0.00000 2.12121 Local ************************255007.79637 0.00000 -0.00000 -1092.65143 n-local -683.09095 -691.73830 -680.71516 0.00000 -0.00000 -2.86282 augment 154.22007 169.94430 156.15779 0.00000 0.00000 -2.49882 Kinetic 10152.97303 10373.12411 10181.99111 0.00000 -0.00000 -44.49786 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.70350 -11.24071 -8.36245 0.00000 -0.00000 0.42506 ------------------------------------------------------------------------------------- Total -5.60595 -6.03608 -3.57059 0.00000 0.00000 0.15063 in kB -2.33045 -2.50926 -1.48433 0.00000 0.00000 0.06262 external pressure = -2.11 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.611E+02 -.666E-11 0.133E+04 0.605E+02 0.818E-13 -.133E+04 0.625E+00 0.000E+00 -.136E+01 -.127E-02 0.498E-12 0.216E-03 -.479E+02 -.346E-11 0.869E+03 0.475E+02 0.554E-12 -.866E+03 0.425E+00 0.000E+00 -.317E+01 -.760E-03 0.847E-13 0.662E-03 0.886E+02 -.632E+02 0.676E+03 -.887E+02 0.628E+02 -.673E+03 0.110E+00 0.332E+00 -.246E+01 -.610E-03 -.740E-04 -.444E-04 0.886E+02 0.632E+02 0.676E+03 -.887E+02 -.628E+02 -.673E+03 0.110E+00 -.332E+00 -.246E+01 -.610E-03 0.740E-04 -.444E-04 -.866E+02 -.132E-11 0.775E+03 0.862E+02 -.191E-12 -.774E+03 0.374E+00 0.000E+00 -.629E+00 0.132E-02 0.758E-12 0.324E-02 -.597E+02 0.538E-12 0.135E+04 0.584E+02 -.400E-13 -.134E+04 0.128E+01 0.000E+00 -.251E+01 -.175E-03 -.584E-12 0.748E-03 -.577E+01 -.477E+02 0.135E+04 0.689E+01 0.481E+02 -.135E+04 -.102E+01 -.404E+00 -.305E+01 0.177E-02 0.891E-04 0.163E-02 -.577E+01 0.477E+02 0.135E+04 0.689E+01 -.481E+02 -.135E+04 -.102E+01 0.404E+00 -.305E+01 0.177E-02 -.891E-04 0.163E-02 -.575E+01 0.216E+02 0.231E+03 0.540E+01 -.209E+02 -.230E+03 0.346E+00 -.649E+00 -.108E+01 0.372E-04 0.448E-03 0.420E-03 -.575E+01 -.216E+02 0.231E+03 0.540E+01 0.209E+02 -.230E+03 0.346E+00 0.649E+00 -.108E+01 0.372E-04 -.448E-03 0.420E-03 -.134E+02 0.639E+01 -.129E+03 0.133E+02 -.581E+01 0.131E+03 0.700E-01 -.576E+00 -.195E+01 -.827E-04 0.610E-03 -.297E-03 -.134E+02 -.639E+01 -.129E+03 0.133E+02 0.581E+01 0.131E+03 0.700E-01 0.576E+00 -.195E+01 -.827E-04 -.610E-03 -.297E-03 0.104E+02 0.199E-13 -.153E+03 -.108E+02 -.222E-12 0.155E+03 0.324E+00 0.000E+00 -.151E+01 0.102E-02 -.101E-12 -.282E-03 0.486E+01 0.142E-12 -.137E+03 -.462E+01 -.350E-11 0.139E+03 -.257E+00 0.000E+00 -.131E+01 0.476E-04 -.129E-12 -.687E-03 -.957E+00 0.181E+02 -.152E+03 0.640E+00 -.180E+02 0.154E+03 0.324E+00 -.644E-01 -.189E+01 0.458E-03 -.499E-04 0.361E-03 -.957E+00 -.181E+02 -.152E+03 0.640E+00 0.180E+02 0.154E+03 0.324E+00 0.644E-01 -.189E+01 0.458E-03 0.499E-04 0.361E-03 0.563E+01 0.270E+02 0.791E+02 -.591E+01 -.290E+02 -.751E+02 0.294E+00 0.198E+01 -.414E+01 0.286E-02 -.120E-02 0.172E-02 0.563E+01 -.270E+02 0.791E+02 -.591E+01 0.290E+02 -.751E+02 0.294E+00 -.198E+01 -.414E+01 0.286E-02 0.120E-02 0.172E-02 -.187E+01 0.129E+02 0.105E+03 0.325E+01 -.134E+02 -.105E+03 -.137E+01 0.568E+00 -.552E+00 -.331E-02 -.136E-02 -.401E-02 -.187E+01 -.129E+02 0.105E+03 0.325E+01 0.134E+02 -.105E+03 -.137E+01 -.568E+00 -.552E+00 -.331E-02 0.136E-02 -.401E-02 0.217E+02 0.425E+02 -.859E+03 -.199E+02 -.430E+02 0.866E+03 -.178E+01 0.535E+00 -.687E+01 0.154E-02 -.920E-03 -.285E-02 0.217E+02 -.425E+02 -.859E+03 -.199E+02 0.430E+02 0.866E+03 -.178E+01 -.535E+00 -.687E+01 0.154E-02 0.920E-03 -.285E-02 -.671E+01 0.152E+02 -.847E+03 0.748E+01 -.139E+02 0.855E+03 -.813E+00 -.130E+01 -.767E+01 0.142E-02 0.409E-02 -.443E-02 -.671E+01 -.152E+02 -.847E+03 0.748E+01 0.139E+02 0.855E+03 -.813E+00 0.130E+01 -.767E+01 0.142E-02 -.409E-02 -.443E-02 0.125E+02 -.803E-12 0.864E+03 -.124E+02 0.250E-11 -.864E+03 -.158E+00 0.000E+00 0.128E+00 0.164E-02 0.359E-12 0.687E-03 -.671E+02 0.140E-11 0.290E+03 0.673E+02 0.486E-12 -.289E+03 -.196E+00 0.000E+00 -.764E+00 -.131E-02 -.298E-12 0.293E-03 -.487E+02 -.544E+02 0.622E+03 0.491E+02 0.546E+02 -.621E+03 -.336E+00 -.246E+00 -.696E+00 -.520E-03 0.727E-03 0.181E-02 -.487E+02 0.544E+02 0.622E+03 0.491E+02 -.546E+02 -.621E+03 -.336E+00 0.246E+00 -.696E+00 -.520E-03 -.727E-03 0.181E-02 0.142E+02 0.526E-12 0.100E+04 -.137E+02 -.533E-13 -.100E+04 -.598E+00 0.000E+00 0.569E+00 -.296E-03 0.391E-12 0.299E-03 0.271E+02 -.449E-13 0.110E+04 -.276E+02 0.471E-13 -.110E+04 0.562E+00 0.000E+00 0.624E+00 0.312E-03 -.531E-12 0.486E-03 0.480E+02 -.350E+02 0.110E+04 -.485E+02 0.353E+02 -.110E+04 0.518E+00 -.403E+00 0.103E+01 -.102E-02 0.195E-04 0.424E-03 0.480E+02 0.350E+02 0.110E+04 -.485E+02 -.353E+02 -.110E+04 0.518E+00 0.403E+00 0.103E+01 -.102E-02 -.195E-04 0.424E-03 -.138E+03 -.148E+03 -.144E+03 0.163E+03 0.177E+03 0.162E+03 -.251E+02 -.296E+02 -.180E+02 -.386E-02 -.733E-03 -.162E-02 -.138E+03 0.148E+03 -.144E+03 0.163E+03 -.177E+03 0.162E+03 -.251E+02 0.296E+02 -.180E+02 -.386E-02 0.733E-03 -.162E-02 -.127E+03 0.247E+03 -.259E+02 0.154E+03 -.283E+03 0.316E+02 -.269E+02 0.360E+02 -.571E+01 0.196E-02 0.120E-02 0.140E-02 -.127E+03 -.247E+03 -.259E+02 0.154E+03 0.283E+03 0.316E+02 -.269E+02 -.360E+02 -.571E+01 0.196E-02 -.120E-02 0.140E-02 0.237E+03 0.608E+02 -.131E+03 -.280E+03 -.672E+02 0.148E+03 0.426E+02 0.630E+01 -.162E+02 0.311E-02 0.138E-02 0.359E-03 0.237E+03 -.608E+02 -.131E+03 -.280E+03 0.672E+02 0.148E+03 0.426E+02 -.630E+01 -.162E+02 0.311E-02 -.138E-02 0.359E-03 -.926E+02 -.198E+03 -.855E+02 0.107E+03 0.236E+03 0.971E+02 -.145E+02 -.380E+02 -.117E+02 0.309E-02 -.560E-05 0.119E-02 -.926E+02 0.198E+03 -.855E+02 0.107E+03 -.236E+03 0.971E+02 -.145E+02 0.380E+02 -.117E+02 0.309E-02 0.560E-05 0.119E-02 -.662E+02 0.215E+03 -.693E+02 0.747E+02 -.255E+03 0.812E+02 -.850E+01 0.398E+02 -.120E+02 0.798E-03 0.754E-03 -.167E-02 -.662E+02 -.215E+03 -.693E+02 0.747E+02 0.255E+03 0.812E+02 -.850E+01 -.398E+02 -.120E+02 0.798E-03 -.754E-03 -.167E-02 0.204E+03 -.308E+02 0.908E+01 -.241E+03 0.418E+02 -.209E+01 0.376E+02 -.110E+02 -.703E+01 -.658E-03 -.106E-03 0.305E-02 0.204E+03 0.308E+02 0.908E+01 -.241E+03 -.418E+02 -.209E+01 0.376E+02 0.110E+02 -.703E+01 -.658E-03 0.106E-03 0.305E-02 0.158E+02 -.201E+02 0.612E+03 -.212E+02 0.307E+02 -.645E+03 0.541E+01 -.106E+02 0.328E+02 0.248E-02 0.286E-02 0.215E-02 0.158E+02 0.201E+02 0.612E+03 -.212E+02 -.307E+02 -.645E+03 0.541E+01 0.106E+02 0.328E+02 0.248E-02 -.286E-02 0.215E-02 -.669E+02 0.191E+02 0.651E+03 0.748E+02 -.182E+02 -.692E+03 -.788E+01 -.889E+00 0.412E+02 0.161E-03 -.224E-02 -.193E-03 -.669E+02 -.191E+02 0.651E+03 0.748E+02 0.182E+02 -.692E+03 -.788E+01 0.889E+00 0.412E+02 0.161E-03 0.224E-02 -.193E-03 0.131E+03 -.609E-12 -.163E+03 -.945E+02 0.625E-12 0.179E+03 -.362E+02 0.000E+00 -.163E+02 0.730E-03 0.125E-12 -.150E-02 -.374E+02 0.462E+02 0.626E+03 0.595E+02 -.286E+02 -.632E+03 -.221E+02 -.176E+02 0.560E+01 -.299E-02 0.120E-02 0.233E-02 -.374E+02 -.462E+02 0.626E+03 0.595E+02 0.286E+02 -.632E+03 -.221E+02 0.176E+02 0.560E+01 -.299E-02 -.120E-02 0.233E-02 -.186E+03 -.113E+03 -.221E+03 0.209E+03 0.111E+03 0.258E+03 -.223E+02 0.227E+01 -.369E+02 -.113E-02 0.109E-02 0.116E-03 -.186E+03 0.113E+03 -.221E+03 0.209E+03 -.111E+03 0.258E+03 -.223E+02 -.227E+01 -.369E+02 -.113E-02 -.109E-02 0.116E-03 -.231E+02 0.156E+03 -.300E+03 -.482E+01 -.148E+03 0.326E+03 0.279E+02 -.816E+01 -.260E+02 -.149E-02 0.510E-02 -.150E-02 -.231E+02 -.156E+03 -.300E+03 -.482E+01 0.148E+03 0.326E+03 0.279E+02 0.816E+01 -.260E+02 -.149E-02 -.510E-02 -.150E-02 0.476E+02 0.674E+02 0.542E+03 -.572E+02 -.424E+02 -.558E+03 0.960E+01 -.250E+02 0.162E+02 0.173E-02 0.143E-02 0.304E-02 0.476E+02 -.674E+02 0.542E+03 -.572E+02 0.424E+02 -.558E+03 0.960E+01 0.250E+02 0.162E+02 0.173E-02 -.143E-02 0.304E-02 0.740E+02 -.250E+03 -.653E+03 -.846E+02 0.285E+03 0.642E+03 0.107E+02 -.348E+02 0.112E+02 -.568E-02 0.281E-02 0.199E-03 0.740E+02 0.250E+03 -.653E+03 -.846E+02 -.285E+03 0.642E+03 0.107E+02 0.348E+02 0.112E+02 -.568E-02 -.281E-02 0.199E-03 0.133E+03 0.288E+03 -.747E+03 -.149E+03 -.321E+03 0.740E+03 0.161E+02 0.334E+02 0.632E+01 0.911E-03 -.164E-02 -.389E-02 0.133E+03 -.288E+03 -.747E+03 -.149E+03 0.321E+03 0.740E+03 0.161E+02 -.334E+02 0.632E+01 0.911E-03 0.164E-02 -.389E-02 -.260E+03 0.205E+02 -.651E+03 0.297E+03 -.154E+02 0.637E+03 -.362E+02 -.520E+01 0.137E+02 0.243E-02 0.288E-02 -.491E-02 -.260E+03 -.205E+02 -.651E+03 0.297E+03 0.154E+02 0.637E+03 -.362E+02 0.520E+01 0.137E+02 0.243E-02 -.288E-02 -.491E-02 0.183E+03 -.198E+03 -.725E+03 -.204E+03 0.226E+03 0.717E+03 0.209E+02 -.279E+02 0.809E+01 0.292E-02 0.262E-03 -.449E-02 0.183E+03 0.198E+03 -.725E+03 -.204E+03 -.226E+03 0.717E+03 0.209E+02 0.279E+02 0.809E+01 0.292E-02 -.262E-03 -.449E-02 0.135E+03 0.220E+03 -.660E+03 -.152E+03 -.247E+03 0.649E+03 0.171E+02 0.263E+02 0.112E+02 -.125E-02 0.395E-02 -.220E-02 0.135E+03 -.220E+03 -.660E+03 -.152E+03 0.247E+03 0.649E+03 0.171E+02 -.263E+02 0.112E+02 -.125E-02 -.395E-02 -.220E-02 -.280E+03 0.519E+02 -.747E+03 0.320E+03 -.591E+02 0.742E+03 -.399E+02 0.719E+01 0.522E+01 0.841E-03 0.118E-02 0.102E-03 -.280E+03 -.519E+02 -.747E+03 0.320E+03 0.591E+02 0.742E+03 -.399E+02 -.719E+01 0.522E+01 0.841E-03 -.118E-02 0.102E-03 -.141E+01 0.481E+02 -.125E+04 0.610E+01 -.472E+02 0.131E+04 -.470E+01 -.883E+00 -.531E+02 0.135E-02 -.138E-02 -.288E-02 -.141E+01 -.481E+02 -.125E+04 0.610E+01 0.472E+02 0.131E+04 -.470E+01 0.883E+00 -.531E+02 0.135E-02 0.138E-02 -.288E-02 0.319E+02 0.226E+02 -.125E+04 -.388E+02 -.239E+02 0.130E+04 0.694E+01 0.132E+01 -.536E+02 -.227E-03 0.105E-02 -.277E-02 0.319E+02 -.226E+02 -.125E+04 -.388E+02 0.239E+02 0.130E+04 0.694E+01 -.132E+01 -.536E+02 -.227E-03 -.105E-02 -.277E-02 -.131E+03 0.206E-12 -.605E+03 0.997E+02 0.855E-12 0.586E+03 0.312E+02 0.000E+00 0.185E+02 -.459E-03 -.138E-11 -.401E-03 0.140E+03 0.101E-11 -.260E+03 -.104E+03 -.624E-12 0.269E+03 -.355E+02 0.000E+00 -.858E+01 0.144E-02 -.251E-12 -.785E-03 -.143E+03 -.190E-11 -.571E+03 0.112E+03 -.975E-12 0.561E+03 0.309E+02 0.000E+00 0.101E+02 0.240E-02 -.379E-12 -.309E-02 -.266E+01 -.669E+02 0.901E+03 -.547E+01 0.993E+02 -.907E+03 0.813E+01 -.324E+02 0.558E+01 0.162E-02 -.131E-02 0.238E-03 -.266E+01 0.669E+02 0.901E+03 -.547E+01 -.993E+02 -.907E+03 0.813E+01 0.324E+02 0.558E+01 0.162E-02 0.131E-02 0.238E-03 0.125E+03 -.128E+03 -.576E+03 -.124E+03 0.127E+03 0.537E+03 -.310E+00 0.100E+01 0.383E+02 -.550E-03 -.131E-02 0.245E-03 0.125E+03 0.128E+03 -.576E+03 -.124E+03 -.127E+03 0.537E+03 -.310E+00 -.100E+01 0.383E+02 -.550E-03 0.131E-02 0.245E-03 0.102E+03 0.169E+03 -.538E+03 -.109E+03 -.170E+03 0.502E+03 0.697E+01 0.108E+01 0.357E+02 -.279E-03 0.333E-02 -.166E-02 0.102E+03 -.169E+03 -.538E+03 -.109E+03 0.170E+03 0.502E+03 0.697E+01 -.108E+01 0.357E+02 -.279E-03 -.333E-02 -.166E-02 0.139E+02 0.359E+01 0.867E+03 0.734E+01 0.607E+01 -.843E+03 -.212E+02 -.964E+01 -.237E+02 0.453E-03 -.109E-02 -.922E-03 0.139E+02 -.359E+01 0.867E+03 0.734E+01 -.607E+01 -.843E+03 -.212E+02 0.964E+01 -.237E+02 0.453E-03 0.109E-02 -.922E-03 0.633E+02 -.227E-12 0.277E+03 -.404E+02 -.302E-12 -.245E+03 -.230E+02 0.000E+00 -.322E+02 0.481E-03 0.263E-12 0.244E-03 -.132E+03 -.337E-11 -.942E+03 0.135E+03 -.817E-12 0.902E+03 -.300E+01 0.000E+00 0.400E+02 0.399E-02 -.452E-12 -.806E-02 0.405E+02 -.112E-12 0.891E+02 -.422E+02 0.211E-12 -.974E+02 0.168E+01 0.000E+00 0.832E+01 0.283E-03 0.234E-14 -.147E-03 0.911E+02 -.252E-12 -.887E+02 -.983E+02 0.159E-12 0.932E+02 0.719E+01 0.000E+00 -.449E+01 0.181E-04 0.357E-13 -.154E-03 0.536E+02 0.102E+02 0.149E+03 -.594E+02 -.104E+02 -.153E+03 0.579E+01 0.174E+00 0.378E+01 -.404E-03 0.601E-04 0.149E-03 0.536E+02 -.102E+02 0.149E+03 -.594E+02 0.104E+02 -.153E+03 0.579E+01 -.174E+00 0.378E+01 -.404E-03 -.601E-04 0.149E-03 -.145E+01 0.536E+02 0.305E+02 0.127E+01 -.589E+02 -.253E+02 0.159E+00 0.527E+01 -.519E+01 -.296E-03 0.419E-04 0.292E-03 -.145E+01 -.536E+02 0.305E+02 0.127E+01 0.589E+02 -.253E+02 0.159E+00 -.527E+01 -.519E+01 -.296E-03 -.419E-04 0.292E-03 -.422E+02 -.662E+01 0.732E+02 0.450E+02 0.497E+01 -.808E+02 -.281E+01 0.171E+01 0.754E+01 -.324E-03 0.197E-03 0.279E-03 -.422E+02 0.662E+01 0.732E+02 0.450E+02 -.497E+01 -.808E+02 -.281E+01 -.171E+01 0.754E+01 -.324E-03 -.197E-03 0.279E-03 0.200E+02 -.444E+02 -.175E+02 -.270E+02 0.478E+02 0.169E+02 0.705E+01 -.338E+01 0.564E+00 0.723E-04 0.131E-03 0.150E-03 0.200E+02 0.444E+02 -.175E+02 -.270E+02 -.478E+02 0.169E+02 0.705E+01 0.338E+01 0.564E+00 0.723E-04 -.131E-03 0.150E-03 -.652E+02 0.262E+02 -.611E+02 0.731E+02 -.251E+02 0.626E+02 -.789E+01 -.114E+01 -.154E+01 -.159E-04 0.657E-03 -.131E-03 -.652E+02 -.262E+02 -.611E+02 0.731E+02 0.251E+02 0.626E+02 -.789E+01 0.114E+01 -.154E+01 -.159E-04 -.657E-03 -.131E-03 -.320E+01 0.532E+02 0.517E+02 0.226E+01 -.573E+02 -.588E+02 0.986E+00 0.403E+01 0.716E+01 -.188E-03 0.453E-03 -.502E-05 -.320E+01 -.532E+02 0.517E+02 0.226E+01 0.573E+02 -.588E+02 0.986E+00 -.403E+01 0.716E+01 -.188E-03 -.453E-03 -.502E-05 0.936E+01 0.886E+02 0.980E+02 -.949E+01 -.965E+02 -.993E+02 0.153E+00 0.786E+01 0.132E+01 0.277E-03 -.192E-03 0.229E-03 0.936E+01 -.886E+02 0.980E+02 -.949E+01 0.965E+02 -.993E+02 0.153E+00 -.786E+01 0.132E+01 0.277E-03 0.192E-03 0.229E-03 -.150E+02 0.304E+01 0.134E+02 0.184E+02 -.190E+01 -.735E+01 -.344E+01 -.116E+01 -.604E+01 0.295E-03 0.261E-03 0.662E-03 -.150E+02 -.304E+01 0.134E+02 0.184E+02 0.190E+01 -.735E+01 -.344E+01 0.116E+01 -.604E+01 0.295E-03 -.261E-03 0.662E-03 -.348E+02 0.111E-11 -.220E+03 0.355E+02 0.178E-12 0.228E+03 -.716E+00 0.000E+00 -.850E+01 0.135E-03 -.123E-12 0.799E-04 -.953E+02 -.642E-12 -.588E+02 0.103E+03 0.193E-12 0.553E+02 -.780E+01 0.000E+00 0.351E+01 -.703E-04 -.191E-12 0.602E-04 0.441E+02 -.797E-13 0.530E+02 -.469E+02 -.912E-13 -.606E+02 0.272E+01 0.000E+00 0.763E+01 0.206E-04 0.584E-13 -.351E-03 -.398E+02 0.792E-13 -.179E+03 0.409E+02 -.166E-12 0.186E+03 -.108E+01 0.000E+00 -.698E+01 0.295E-03 -.675E-13 -.271E-03 0.935E+02 -.177E-13 -.115E+03 -.100E+03 -.132E-12 0.120E+03 0.667E+01 0.000E+00 -.521E+01 -.229E-03 -.237E-13 -.996E-05 -.105E+03 -.283E-13 -.515E+02 0.112E+03 -.178E-12 0.477E+02 -.761E+01 0.000E+00 0.378E+01 0.653E-04 -.340E-13 -.528E-03 -.507E+02 0.220E+02 0.970E+02 0.558E+02 -.244E+02 -.932E+02 -.508E+01 0.237E+01 -.379E+01 0.129E-03 -.169E-03 0.148E-03 -.507E+02 -.220E+02 0.970E+02 0.558E+02 0.244E+02 -.932E+02 -.508E+01 -.237E+01 -.379E+01 0.129E-03 0.169E-03 0.148E-03 0.198E+02 0.487E+02 0.193E+03 -.219E+02 -.548E+02 -.197E+03 0.212E+01 0.609E+01 0.401E+01 0.820E-04 -.126E-03 0.258E-04 0.198E+02 -.487E+02 0.193E+03 -.219E+02 0.548E+02 -.197E+03 0.212E+01 -.609E+01 0.401E+01 0.820E-04 0.126E-03 0.258E-04 0.627E+02 -.186E+02 -.168E+03 -.694E+02 0.168E+02 0.173E+03 0.662E+01 0.182E+01 -.451E+01 -.383E-03 -.144E-03 -.124E-03 0.627E+02 0.186E+02 -.168E+03 -.694E+02 -.168E+02 0.173E+03 0.662E+01 -.182E+01 -.451E+01 -.383E-03 0.144E-03 -.124E-03 -.976E+01 -.461E+02 -.162E+03 0.155E+02 0.494E+02 0.166E+03 -.579E+01 -.338E+01 -.376E+01 0.625E-04 -.243E-03 -.248E-03 -.976E+01 0.461E+02 -.162E+03 0.155E+02 -.494E+02 0.166E+03 -.579E+01 0.338E+01 -.376E+01 0.625E-04 0.243E-03 -.248E-03 0.456E+02 0.165E+02 -.187E+03 -.504E+02 -.139E+02 0.193E+03 0.470E+01 -.263E+01 -.614E+01 -.255E-03 0.520E-03 -.224E-03 0.456E+02 -.165E+02 -.187E+03 -.504E+02 0.139E+02 0.193E+03 0.470E+01 0.263E+01 -.614E+01 -.255E-03 -.520E-03 -.224E-03 -.115E+02 0.506E+02 -.135E+03 0.171E+02 -.538E+02 0.137E+03 -.562E+01 0.320E+01 -.232E+01 -.812E-04 0.451E-03 -.262E-03 -.115E+02 -.506E+02 -.135E+03 0.171E+02 0.538E+02 0.137E+03 -.562E+01 -.320E+01 -.232E+01 -.812E-04 -.451E-03 -.262E-03 0.178E+02 0.691E+02 0.167E+03 -.191E+02 -.766E+02 -.169E+03 0.129E+01 0.754E+01 0.164E+01 0.648E-04 0.126E-04 -.300E-05 0.178E+02 -.691E+02 0.167E+03 -.191E+02 0.766E+02 -.169E+03 0.129E+01 -.754E+01 0.164E+01 0.648E-04 -.126E-04 -.300E-05 0.459E+02 -.375E+02 0.198E+03 -.504E+02 0.424E+02 -.203E+03 0.443E+01 -.489E+01 0.436E+01 0.821E-05 -.150E-03 -.363E-05 0.459E+02 0.375E+02 0.198E+03 -.504E+02 -.424E+02 -.203E+03 0.443E+01 0.489E+01 0.436E+01 0.821E-05 0.150E-03 -.363E-05 -.169E+02 -.655E-13 0.147E+03 0.197E+02 -.289E-13 -.153E+03 -.279E+01 0.000E+00 0.680E+01 0.380E-04 0.679E-13 0.585E-04 0.625E+02 0.315E-12 -.208E+03 -.700E+02 -.109E-12 0.212E+03 0.741E+01 0.000E+00 -.416E+01 0.527E-03 -.778E-13 -.474E-03 0.852E+02 0.425E-13 0.525E+02 -.934E+02 -.476E-13 -.531E+02 0.822E+01 0.000E+00 0.562E+00 -.309E-03 0.390E-13 0.100E-03 -.824E+02 -.814E-13 -.207E+03 0.890E+02 -.125E-12 0.212E+03 -.655E+01 0.000E+00 -.544E+01 0.331E-03 -.346E-13 -.695E-03 ----------------------------------------------------------------------------------------------- 0.665E+02 0.319E-10 0.133E+03 -.341E-12 0.343E-12 0.259E-11 -.666E+02 0.000E+00 -.133E+03 0.248E-01 -.361E-12 -.475E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.93068 8.02780 1.58186 0.003178 0.000000 -0.003940 4.45197 8.02780 4.10416 0.001820 0.000000 -0.006830 5.59489 13.18807 4.54807 -0.003249 0.000782 0.006697 5.59489 2.86753 4.54807 -0.003249 -0.000782 0.006697 0.03877 0.00000 4.19952 -0.004329 0.000000 0.005791 3.42080 0.00000 1.33940 0.001447 0.000000 -0.001261 2.87631 4.95398 2.19555 0.003545 0.001599 -0.009249 2.87631 11.10162 2.19555 0.003545 -0.001599 -0.009249 8.88247 12.18978 3.26322 -0.004807 0.006270 0.011967 8.88247 3.86582 3.26322 -0.004807 -0.006270 0.011967 1.39247 12.18248 7.97352 0.008143 0.001310 0.015995 1.39247 3.87312 7.97352 0.008143 -0.001310 0.015995 8.39899 0.00000 8.23404 0.008772 0.000000 -0.011508 3.47013 8.02780 7.99817 -0.005273 0.000000 -0.006638 6.14375 11.81033 8.21421 0.018254 0.001010 0.001884 6.14375 4.24527 8.21421 0.018254 -0.001010 0.001884 8.52689 13.36408 6.15369 0.002039 -0.001225 -0.010973 8.52689 2.69152 6.15369 0.002039 0.001225 -0.010973 3.78776 10.75354 5.96155 -0.004910 0.016517 -0.009887 3.78776 5.30206 5.96155 -0.004910 -0.016517 -0.009887 8.52299 13.27954 9.89101 0.001758 -0.000414 0.017533 8.52299 2.77606 9.89101 0.001758 0.000414 0.017533 3.55284 10.75865 9.82596 -0.006979 -0.000302 0.002907 3.55284 5.29695 9.82596 -0.006979 0.000302 0.002907 1.37035 8.02780 2.80087 0.004348 0.000000 0.000063 7.54375 8.02780 4.89161 -0.001445 0.000000 0.008806 2.77653 14.11779 3.69039 -0.000406 0.001639 0.002484 2.77653 1.93781 3.69039 -0.000406 -0.001639 0.002484 6.45823 0.00000 1.98237 -0.004561 0.000000 0.009776 0.41869 0.00000 1.01865 -0.001035 0.000000 0.000809 5.69250 5.70460 1.18761 -0.001756 -0.003723 0.000719 5.69250 10.35100 1.18761 -0.001756 0.003723 0.000719 4.73298 11.69041 6.60847 0.004180 -0.023202 -0.003092 4.73298 4.36519 6.60847 0.004180 0.023202 -0.003092 9.48363 12.28170 6.43396 -0.006637 0.009889 0.008017 9.48363 3.77390 6.43396 -0.006637 -0.009889 0.008017 7.18440 13.07532 6.66039 0.005815 -0.013028 0.001087 7.18440 2.98028 6.66039 0.005815 0.013028 0.001087 9.04212 14.68546 6.60961 -0.003600 -0.003911 0.007495 9.04212 1.37014 6.60961 -0.003600 0.003911 0.007495 3.99580 9.36624 6.43350 -0.006010 0.019840 -0.012986 3.99580 6.68936 6.43350 -0.006010 -0.019840 -0.012986 2.37097 11.20011 6.21159 0.022237 -0.005506 -0.018855 2.37097 4.85549 6.21159 0.022237 0.005506 -0.018855 8.41488 13.49670 4.62545 0.007021 -0.012552 -0.007810 8.41488 2.55890 4.62545 0.007021 0.012552 -0.007810 4.03474 10.77401 4.48115 -0.010784 0.001216 0.015915 4.03474 5.28159 4.48115 -0.010784 -0.001216 0.015915 1.51349 8.02780 7.09791 -0.010247 0.000000 0.008798 7.79094 10.51608 3.22207 0.006614 0.006338 0.003714 7.79094 5.53952 3.22207 0.006614 -0.006338 0.003714 2.09787 14.01573 7.09947 -0.014630 -0.016037 0.004581 2.09787 2.03987 7.09947 -0.014630 0.016037 0.004581 7.27872 10.14863 7.47443 0.000692 0.005415 0.004909 7.27872 5.90697 7.47443 0.000692 -0.005415 0.004909 0.80776 10.99988 4.01164 -0.008471 0.000055 -0.004629 0.80776 5.05572 4.01164 -0.008471 -0.000055 -0.004629 2.94822 11.99160 9.18819 0.006228 0.010498 -0.011520 2.94822 4.06400 9.18819 0.006228 -0.010498 -0.011520 7.74523 12.06802 9.41846 -0.006512 -0.014537 -0.010338 7.74523 3.98758 9.41846 -0.006512 0.014537 -0.010338 0.23952 13.24627 9.19008 0.004983 0.001885 -0.004103 0.23952 2.80933 9.19008 0.004983 -0.001885 -0.004103 7.77176 14.50772 9.37823 -0.003526 -0.002032 0.001450 7.77176 1.54788 9.37823 -0.003526 0.002032 0.001450 2.83897 9.56766 9.15507 0.000566 -0.000847 0.009688 2.83897 6.48794 9.15507 0.000566 0.000847 0.009688 4.98687 10.71660 9.42092 0.006022 -0.001931 -0.007521 4.98687 5.33900 9.42092 0.006022 0.001931 -0.007521 8.64911 13.31403 11.32476 0.004732 0.006843 0.004283 8.64911 2.74157 11.32476 0.004732 -0.006843 0.004283 3.36675 10.72330 11.25020 -0.005013 0.001652 -0.006502 3.36675 5.33230 11.25020 -0.005013 -0.001652 -0.006502 5.35646 8.02780 8.74871 -0.015008 0.000000 -0.009453 6.51879 0.00000 7.33246 -0.001952 0.000000 -0.002277 0.75318 0.00000 8.81368 -0.000233 0.000000 -0.003970 0.59908 2.95677 2.00403 -0.009246 0.003881 0.003141 0.59908 13.09883 2.00403 -0.009246 -0.003881 0.003141 5.28086 13.63908 8.74928 0.000627 0.005891 -0.005894 5.28086 2.41652 8.74928 0.000627 -0.005891 -0.005894 0.40796 10.38481 8.60336 0.001006 0.001382 0.004917 0.40796 5.67079 8.60336 0.001006 -0.001382 0.004917 7.30558 3.10374 2.05315 -0.002912 0.004898 0.001929 7.30558 12.95186 2.05315 -0.002912 -0.004898 0.001929 5.36033 0.00000 4.81181 -0.015706 0.000000 0.002535 1.02833 0.00000 11.39248 -0.004554 0.000000 -0.016451 1.29881 8.02780 6.15306 -0.004490 0.000000 0.003599 0.67531 8.02780 7.59005 -0.000150 0.000000 0.007798 6.94355 10.47351 2.67473 -0.000374 -0.009658 -0.015475 6.94355 5.58209 2.67473 -0.000374 0.009658 -0.015475 7.75373 9.79672 3.91264 0.005699 -0.011163 -0.005040 7.75373 6.25888 3.91264 0.005699 0.011163 -0.005040 2.40637 13.82129 6.19246 0.001106 0.011908 -0.000445 2.40637 2.23431 6.19246 0.001106 -0.011908 -0.000445 1.20853 14.43722 6.99212 -0.000014 0.007032 0.000126 1.20853 1.61838 6.99212 -0.000014 -0.007032 0.000126 8.24140 10.27510 7.63447 0.005218 -0.008134 0.022551 8.24140 5.78050 7.63447 0.005218 0.008134 0.022551 7.18550 9.67963 6.62446 0.006378 -0.001518 0.001597 7.18550 6.37597 6.62446 0.006378 0.001518 0.001597 0.79441 10.02676 3.85848 0.001289 -0.007114 -0.003212 0.79441 6.02884 3.85848 0.001289 0.007114 -0.003212 1.31177 11.14503 4.87838 0.004186 0.002089 0.002057 1.31177 4.91057 4.87838 0.004186 -0.002089 0.002057 5.45937 8.02780 9.71448 0.003083 0.000000 -0.006775 6.24590 8.02780 8.36597 0.017040 0.000000 -0.016017 6.17403 0.00000 6.41459 0.004440 0.000000 0.005834 0.92352 0.00000 9.80705 -0.017040 0.000000 0.001777 5.74174 0.00000 7.91566 0.000591 0.000000 0.000803 1.62216 0.00000 8.38653 0.002750 0.000000 0.001681 1.35799 2.59486 2.57063 0.003174 0.002463 0.002320 1.35799 13.46074 2.57063 0.003174 -0.002463 0.002320 0.32524 2.14822 1.48865 -0.000885 -0.003977 -0.002529 0.32524 13.90738 1.48865 -0.000885 0.003977 -0.002529 4.50897 13.43132 9.31680 -0.006226 -0.003268 -0.008733 4.50897 2.62428 9.31680 -0.006226 0.003268 -0.008733 6.01330 14.07167 9.26467 0.002687 -0.004687 -0.005439 6.01330 1.98393 9.26467 0.002687 0.004687 -0.005439 9.46211 10.69359 9.35837 0.007862 0.002571 0.005076 9.46211 5.36201 9.35837 0.007862 -0.002571 0.005076 1.23591 9.92215 8.96627 0.010575 0.003990 -0.000415 1.23591 6.13345 8.96627 0.010575 -0.003990 -0.000415 7.12706 2.15571 1.82944 -0.003086 0.004298 0.002183 7.12706 13.89989 1.82944 -0.003086 -0.004298 0.002183 6.74292 3.69664 1.49933 -0.001850 0.001286 0.002012 6.74292 12.35896 1.49933 -0.001850 -0.001286 0.002012 5.71485 0.00000 3.87800 -0.005612 0.000000 -0.008986 0.19604 0.00000 11.89318 -0.032546 0.000000 0.008827 4.38661 0.00000 4.72304 0.005725 0.000000 -0.001328 1.75798 0.00000 12.02868 -0.010512 0.000000 0.019366 ----------------------------------------------------------------------------------- total drift: -0.052128 0.000000 -0.014922 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4553089260 eV energy without entropy= -680.4553089260 energy(sigma->0) = -680.45530893 d Force = 0.6222211E-03[ 0.422E-03, 0.822E-03] d Energy = 0.6576247E-03-0.354E-04 d Force = 0.1780640E+01[ 0.178E+01, 0.178E+01] d Ewald = 0.1780640E+01-0.619E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000658 1 .order -0.000622 -0.000822 -0.000422 (g-gl).g = 0.209E-02 g.g = 0.251E-02 gl.gl = 0.310E-02 g(Force) = 0.251E-02 g(Stress)= 0.000E+00 ortho = 0.267E-03 gamma = 0.67420 trial = 0.30594 opt step = 0.62917 (harmonic = 0.62917) maximal distance =0.00234964 next E = -680.455497 (d E = -0.00085) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.4288935E-04 (-0.1127309E-01) number of electron 559.9999982 magnetization augmentation part 34.9570541 magnetization free energy = -0.670918498648E+03 energy without entropy= -0.670918498648E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2331445E-03 (-0.2842674E-03) number of electron 559.9999982 magnetization augmentation part 34.9568603 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0445 1.0445 free energy = -0.670918731793E+03 energy without entropy= -0.670918731793E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2745901E-04 (-0.9495522E-05) number of electron 559.9999982 magnetization augmentation part 34.9568585 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3247 1.0230 1.6264 free energy = -0.670918704334E+03 energy without entropy= -0.670918704334E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.5163805E-05 (-0.4845469E-05) number of electron 559.9999982 magnetization augmentation part 34.9568585 magnetization free energy = -0.670918699170E+03 energy without entropy= -0.670918699170E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0956 2 -39.8308 3 -39.5970 4 -39.5970 5 -39.9228 6 -40.5903 7 -40.5000 8 -40.5000 9 -44.2203 10 -44.2203 11 -42.3937 12 -42.3937 13 -42.3373 14 -42.3724 15 -42.3197 16 -42.3197 17 -99.0739 18 -99.0739 19 -98.7562 20 -98.7562 21 -97.1126 22 -97.1126 23 -97.1901 24 -97.1901 25 -98.1874 26 -98.3765 27 -98.2074 28 -98.2074 29 -98.1047 30 -97.5123 31 -98.1376 32 -98.1376 33 -78.2910 34 -78.2910 35 -78.5327 36 -78.5327 37 -78.5107 38 -78.5107 39 -78.6903 40 -78.6903 41 -78.3042 42 -78.3042 43 -78.4411 44 -78.4411 45 -78.9702 46 -78.9702 47 -78.2821 48 -78.2821 49 -79.3745 50 -80.3095 51 -80.3095 52 -78.9182 53 -78.9182 54 -79.0358 55 -79.0358 56 -80.0031 57 -80.0031 58 -76.9960 59 -76.9960 60 -76.9005 61 -76.9005 62 -76.8435 63 -76.8435 64 -77.0039 65 -77.0039 66 -77.1694 67 -77.1694 68 -76.9083 69 -76.9083 70 -76.1838 71 -76.1838 72 -76.2602 73 -76.2602 74 -78.5463 75 -78.6204 76 -77.9821 77 -80.2220 78 -80.2220 79 -78.1526 80 -78.1526 81 -78.5229 82 -78.5229 83 -80.3660 84 -80.3660 85 -79.5734 86 -77.9670 87 -43.4392 88 -43.2003 89 -43.3201 90 -43.3201 91 -43.5545 92 -43.5545 93 -42.7844 94 -42.7844 95 -42.4220 96 -42.4220 97 -42.4726 98 -42.4726 99 -42.9191 100 -42.9191 101 -43.6499 102 -43.6499 103 -42.6676 104 -42.6676 105 -42.3702 106 -42.5229 107 -42.3289 108 -40.8657 109 -42.5591 110 -42.2720 111 -43.2327 112 -43.2327 113 -43.4142 114 -43.4142 115 -41.7661 116 -41.7661 117 -41.4253 118 -41.4253 119 -42.1333 120 -42.1333 121 -41.3735 122 -41.3735 123 -43.6722 124 -43.6722 125 -43.8034 126 -43.8034 127 -42.9156 128 -41.7776 129 -43.4501 130 -42.0569 E-fermi : -2.6607 XC(G=0): -3.8814 alpha+bet : -3.0568 Fermi energy: -2.6606604575 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7963 2.00000 2 -33.3053 2.00000 3 -33.2228 2.00000 4 -33.2228 2.00000 5 -32.6390 2.00000 6 -32.5587 2.00000 7 -32.3395 2.00000 8 -32.3391 2.00000 9 -27.4999 2.00000 10 -27.4925 2.00000 11 -27.1142 2.00000 12 -27.1067 2.00000 13 -25.5486 2.00000 14 -25.5422 2.00000 15 -25.4639 2.00000 16 -25.4583 2.00000 17 -25.0033 2.00000 18 -25.0014 2.00000 19 -24.7996 2.00000 20 -24.7968 2.00000 21 -24.7641 2.00000 22 -24.7622 2.00000 23 -24.5231 2.00000 24 -24.5214 2.00000 25 -24.2461 2.00000 26 -24.0908 2.00000 27 -23.7414 2.00000 28 -23.7139 2.00000 29 -23.7117 2.00000 30 -23.6960 2.00000 31 -23.3894 2.00000 32 -23.3436 2.00000 33 -23.3315 2.00000 34 -23.3025 2.00000 35 -23.2923 2.00000 36 -23.2748 2.00000 37 -23.1892 2.00000 38 -23.1766 2.00000 39 -23.0858 2.00000 40 -23.0795 2.00000 41 -23.0366 2.00000 42 -22.9769 2.00000 43 -22.9187 2.00000 44 -22.9079 2.00000 45 -22.8617 2.00000 46 -22.7849 2.00000 47 -22.7790 2.00000 48 -22.7603 2.00000 49 -22.7525 2.00000 50 -22.4246 2.00000 51 -21.4712 2.00000 52 -21.4616 2.00000 53 -21.4056 2.00000 54 -21.3981 2.00000 55 -21.3505 2.00000 56 -21.3428 2.00000 57 -21.3212 2.00000 58 -21.2956 2.00000 59 -21.2840 2.00000 60 -21.2698 2.00000 61 -21.2397 2.00000 62 -21.2268 2.00000 63 -18.0117 2.00000 64 -17.9093 2.00000 65 -17.8412 2.00000 66 -17.7908 2.00000 67 -17.7752 2.00000 68 -17.6836 2.00000 69 -17.6696 2.00000 70 -17.3077 2.00000 71 -17.2378 2.00000 72 -17.1816 2.00000 73 -17.1473 2.00000 74 -16.8341 2.00000 75 -16.7886 2.00000 76 -16.7664 2.00000 77 -16.7411 2.00000 78 -16.7262 2.00000 79 -16.7176 2.00000 80 -16.6511 2.00000 81 -16.6496 2.00000 82 -16.5430 2.00000 83 -16.1655 2.00000 84 -16.1564 2.00000 85 -16.0952 2.00000 86 -16.0673 2.00000 87 -16.0586 2.00000 88 -16.0395 2.00000 89 -15.9015 2.00000 90 -15.8841 2.00000 91 -15.8622 2.00000 92 -15.8557 2.00000 93 -15.8420 2.00000 94 -15.8368 2.00000 95 -13.4697 2.00000 96 -13.3141 2.00000 97 -13.2016 2.00000 98 -13.1198 2.00000 99 -13.0060 2.00000 100 -12.8372 2.00000 101 -12.6594 2.00000 102 -12.5600 2.00000 103 -12.4187 2.00000 104 -12.3684 2.00000 105 -12.2452 2.00000 106 -12.2362 2.00000 107 -12.1683 2.00000 108 -12.0383 2.00000 109 -11.8535 2.00000 110 -11.8413 2.00000 111 -11.7271 2.00000 112 -11.6558 2.00000 113 -11.6521 2.00000 114 -11.5992 2.00000 115 -11.5405 2.00000 116 -11.3585 2.00000 117 -11.3148 2.00000 118 -11.1877 2.00000 119 -11.0896 2.00000 120 -11.0234 2.00000 121 -10.9606 2.00000 122 -10.9523 2.00000 123 -10.8861 2.00000 124 -10.8475 2.00000 125 -10.7518 2.00000 126 -10.7488 2.00000 127 -10.7068 2.00000 128 -10.6577 2.00000 129 -10.5989 2.00000 130 -10.5951 2.00000 131 -10.4990 2.00000 132 -10.4335 2.00000 133 -10.3995 2.00000 134 -10.2235 2.00000 135 -10.1888 2.00000 136 -10.1064 2.00000 137 -10.0915 2.00000 138 -10.0622 2.00000 139 -9.9699 2.00000 140 -9.9587 2.00000 141 -9.7025 2.00000 142 -9.6621 2.00000 143 -9.5231 2.00000 144 -9.4308 2.00000 145 -9.3694 2.00000 146 -9.3691 2.00000 147 -9.3586 2.00000 148 -9.2720 2.00000 149 -9.2277 2.00000 150 -8.9722 2.00000 151 -8.9642 2.00000 152 -8.9010 2.00000 153 -8.8873 2.00000 154 -8.6859 2.00000 155 -8.4049 2.00000 156 -8.3693 2.00000 157 -8.3546 2.00000 158 -8.3131 2.00000 159 -8.2149 2.00000 160 -8.1564 2.00000 161 -8.0412 2.00000 162 -8.0044 2.00000 163 -7.9570 2.00000 164 -7.8924 2.00000 165 -7.8879 2.00000 166 -7.8343 2.00000 167 -7.8099 2.00000 168 -7.7735 2.00000 169 -7.7354 2.00000 170 -7.6569 2.00000 171 -7.6492 2.00000 172 -7.5833 2.00000 173 -7.5050 2.00000 174 -7.4601 2.00000 175 -7.4531 2.00000 176 -7.3407 2.00000 177 -7.3269 2.00000 178 -7.2866 2.00000 179 -7.2842 2.00000 180 -7.2494 2.00000 181 -7.2207 2.00000 182 -7.2110 2.00000 183 -7.1790 2.00000 184 -7.1108 2.00000 185 -7.0858 2.00000 186 -7.0724 2.00000 187 -6.9986 2.00000 188 -6.9776 2.00000 189 -6.9341 2.00000 190 -6.9155 2.00000 191 -6.9054 2.00000 192 -6.8443 2.00000 193 -6.7701 2.00000 194 -6.7209 2.00000 195 -6.7001 2.00000 196 -6.6629 2.00000 197 -6.6287 2.00000 198 -6.5590 2.00000 199 -6.4437 2.00000 200 -6.4266 2.00000 201 -6.4180 2.00000 202 -6.3507 2.00000 203 -6.2366 2.00000 204 -6.2349 2.00000 205 -6.2148 2.00000 206 -6.1342 2.00000 207 -6.1315 2.00000 208 -6.0971 2.00000 209 -6.0856 2.00000 210 -6.0735 2.00000 211 -6.0520 2.00000 212 -6.0331 2.00000 213 -6.0273 2.00000 214 -6.0128 2.00000 215 -6.0081 2.00000 216 -5.9843 2.00000 217 -5.9584 2.00000 218 -5.9441 2.00000 219 -5.9300 2.00000 220 -5.8951 2.00000 221 -5.8909 2.00000 222 -5.8813 2.00000 223 -5.8290 2.00000 224 -5.8207 2.00000 225 -5.7938 2.00000 226 -5.7811 2.00000 227 -5.7727 2.00000 228 -5.7338 2.00000 229 -5.7107 2.00000 230 -5.6861 2.00000 231 -5.6587 2.00000 232 -5.6465 2.00000 233 -5.6324 2.00000 234 -5.5310 2.00000 235 -5.5045 2.00000 236 -5.4727 2.00000 237 -5.3920 2.00000 238 -5.3152 2.00000 239 -5.2862 2.00000 240 -5.2574 2.00000 241 -5.2026 2.00000 242 -5.1738 2.00000 243 -5.1460 2.00000 244 -5.1440 2.00000 245 -5.1285 2.00000 246 -5.0958 2.00000 247 -5.0888 2.00000 248 -5.0795 2.00000 249 -5.0578 2.00000 250 -5.0373 2.00000 251 -5.0203 2.00000 252 -5.0142 2.00000 253 -4.9906 2.00000 254 -4.9850 2.00000 255 -4.9630 2.00000 256 -4.9124 2.00000 257 -4.8891 2.00000 258 -4.8374 2.00000 259 -4.8112 2.00000 260 -4.8051 2.00000 261 -4.7886 2.00000 262 -4.7500 2.00000 263 -4.7334 2.00000 264 -4.7142 2.00000 265 -4.6914 2.00000 266 -4.5808 2.00000 267 -4.4758 2.00000 268 -4.3739 2.00000 269 -3.8812 2.00000 270 -3.7091 2.00000 271 -3.6164 2.00000 272 -3.4756 2.00000 273 -3.1208 2.00000 274 -3.0693 2.00000 275 -3.0664 2.00000 276 -3.0385 2.00000 277 -3.0276 2.00000 278 -2.9487 2.00000 279 -2.9181 2.00000 280 -2.9020 2.00000 281 -0.5689 0.00000 282 0.2166 0.00000 283 0.2524 0.00000 284 0.7009 0.00000 285 1.1241 0.00000 286 1.1685 0.00000 287 1.1959 0.00000 288 1.3527 0.00000 289 1.4623 0.00000 290 1.5494 0.00000 291 1.7168 0.00000 292 1.7484 0.00000 293 1.8078 0.00000 294 1.8534 0.00000 295 1.9694 0.00000 296 2.0352 0.00000 297 2.0795 0.00000 298 2.1828 0.00000 299 2.2295 0.00000 300 2.2469 0.00000 301 2.3366 0.00000 302 2.3797 0.00000 303 2.4374 0.00000 304 2.4623 0.00000 305 2.5666 0.00000 306 2.6285 0.00000 307 2.6989 0.00000 308 2.7764 0.00000 309 2.7913 0.00000 310 2.8063 0.00000 311 2.8465 0.00000 312 2.8583 0.00000 313 2.9024 0.00000 314 2.9633 0.00000 315 3.0444 0.00000 316 3.0463 0.00000 317 3.1341 0.00000 318 3.1561 0.00000 319 3.1630 0.00000 320 3.1954 0.00000 321 3.2797 0.00000 322 3.2819 0.00000 323 3.3304 0.00000 324 3.3690 0.00000 325 3.4201 0.00000 326 3.4212 0.00000 327 3.4916 0.00000 328 3.4937 0.00000 329 3.5516 0.00000 330 3.5589 0.00000 331 3.6077 0.00000 332 3.6609 0.00000 333 3.6641 0.00000 334 3.7082 0.00000 335 3.7190 0.00000 336 3.7352 0.00000 337 3.7723 0.00000 338 3.8106 0.00000 339 3.8676 0.00000 340 3.8892 0.00000 341 3.9119 0.00000 342 3.9312 0.00000 343 3.9884 0.00000 344 4.0101 0.00000 345 4.0225 0.00000 346 4.0451 0.00000 347 4.0508 0.00000 348 4.0846 0.00000 349 4.1101 0.00000 350 4.1239 0.00000 351 4.1753 0.00000 352 4.1778 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7963 2.00000 2 -33.3053 2.00000 3 -33.2228 2.00000 4 -33.2228 2.00000 5 -32.6390 2.00000 6 -32.5587 2.00000 7 -32.3395 2.00000 8 -32.3391 2.00000 9 -27.4998 2.00000 10 -27.4924 2.00000 11 -27.1143 2.00000 12 -27.1068 2.00000 13 -25.5476 2.00000 14 -25.5412 2.00000 15 -25.4649 2.00000 16 -25.4593 2.00000 17 -25.0034 2.00000 18 -25.0015 2.00000 19 -24.7997 2.00000 20 -24.7968 2.00000 21 -24.7642 2.00000 22 -24.7623 2.00000 23 -24.5227 2.00000 24 -24.5210 2.00000 25 -24.2461 2.00000 26 -24.0909 2.00000 27 -23.7403 2.00000 28 -23.7144 2.00000 29 -23.7128 2.00000 30 -23.6983 2.00000 31 -23.3886 2.00000 32 -23.3422 2.00000 33 -23.3288 2.00000 34 -23.3032 2.00000 35 -23.2910 2.00000 36 -23.2753 2.00000 37 -23.1895 2.00000 38 -23.1769 2.00000 39 -23.0835 2.00000 40 -23.0782 2.00000 41 -23.0362 2.00000 42 -22.9777 2.00000 43 -22.9214 2.00000 44 -22.9100 2.00000 45 -22.8617 2.00000 46 -22.7844 2.00000 47 -22.7783 2.00000 48 -22.7612 2.00000 49 -22.7534 2.00000 50 -22.4246 2.00000 51 -21.4676 2.00000 52 -21.4579 2.00000 53 -21.3909 2.00000 54 -21.3873 2.00000 55 -21.3612 2.00000 56 -21.3498 2.00000 57 -21.3278 2.00000 58 -21.3022 2.00000 59 -21.2855 2.00000 60 -21.2709 2.00000 61 -21.2392 2.00000 62 -21.2266 2.00000 63 -18.0151 2.00000 64 -17.9093 2.00000 65 -17.8413 2.00000 66 -17.7840 2.00000 67 -17.7757 2.00000 68 -17.6918 2.00000 69 -17.6786 2.00000 70 -17.3072 2.00000 71 -17.2375 2.00000 72 -17.1511 2.00000 73 -17.1450 2.00000 74 -16.8340 2.00000 75 -16.7883 2.00000 76 -16.7663 2.00000 77 -16.7403 2.00000 78 -16.7264 2.00000 79 -16.7193 2.00000 80 -16.6500 2.00000 81 -16.6490 2.00000 82 -16.5637 2.00000 83 -16.1644 2.00000 84 -16.1572 2.00000 85 -16.0954 2.00000 86 -16.0688 2.00000 87 -16.0593 2.00000 88 -16.0394 2.00000 89 -15.9007 2.00000 90 -15.8845 2.00000 91 -15.8621 2.00000 92 -15.8538 2.00000 93 -15.8426 2.00000 94 -15.8369 2.00000 95 -13.4191 2.00000 96 -13.2623 2.00000 97 -13.1912 2.00000 98 -13.1280 2.00000 99 -13.0636 2.00000 100 -12.9224 2.00000 101 -12.6558 2.00000 102 -12.5598 2.00000 103 -12.4156 2.00000 104 -12.3665 2.00000 105 -12.2454 2.00000 106 -12.2352 2.00000 107 -12.1691 2.00000 108 -12.0360 2.00000 109 -11.8736 2.00000 110 -11.8701 2.00000 111 -11.7436 2.00000 112 -11.6500 2.00000 113 -11.6196 2.00000 114 -11.5289 2.00000 115 -11.5249 2.00000 116 -11.3542 2.00000 117 -11.3242 2.00000 118 -11.2104 2.00000 119 -11.0978 2.00000 120 -11.0597 2.00000 121 -10.9280 2.00000 122 -10.9002 2.00000 123 -10.8906 2.00000 124 -10.8431 2.00000 125 -10.8053 2.00000 126 -10.7996 2.00000 127 -10.7468 2.00000 128 -10.6604 2.00000 129 -10.5896 2.00000 130 -10.5719 2.00000 131 -10.4482 2.00000 132 -10.4335 2.00000 133 -10.3820 2.00000 134 -10.1933 2.00000 135 -10.1787 2.00000 136 -10.0999 2.00000 137 -10.0977 2.00000 138 -10.0658 2.00000 139 -9.9839 2.00000 140 -9.9543 2.00000 141 -9.7215 2.00000 142 -9.6837 2.00000 143 -9.5350 2.00000 144 -9.4351 2.00000 145 -9.4068 2.00000 146 -9.3642 2.00000 147 -9.3032 2.00000 148 -9.2696 2.00000 149 -9.1170 2.00000 150 -9.0409 2.00000 151 -8.9677 2.00000 152 -8.9367 2.00000 153 -8.8875 2.00000 154 -8.6611 2.00000 155 -8.4517 2.00000 156 -8.4029 2.00000 157 -8.3735 2.00000 158 -8.2901 2.00000 159 -8.2077 2.00000 160 -8.1509 2.00000 161 -7.9897 2.00000 162 -7.9834 2.00000 163 -7.9499 2.00000 164 -7.9421 2.00000 165 -7.9082 2.00000 166 -7.8383 2.00000 167 -7.7762 2.00000 168 -7.7677 2.00000 169 -7.7311 2.00000 170 -7.6425 2.00000 171 -7.6307 2.00000 172 -7.5712 2.00000 173 -7.5023 2.00000 174 -7.4837 2.00000 175 -7.4756 2.00000 176 -7.4146 2.00000 177 -7.3963 2.00000 178 -7.2849 2.00000 179 -7.2302 2.00000 180 -7.2143 2.00000 181 -7.1829 2.00000 182 -7.1694 2.00000 183 -7.1207 2.00000 184 -7.0886 2.00000 185 -7.0722 2.00000 186 -7.0453 2.00000 187 -7.0269 2.00000 188 -6.9494 2.00000 189 -6.9460 2.00000 190 -6.8989 2.00000 191 -6.8984 2.00000 192 -6.8257 2.00000 193 -6.8243 2.00000 194 -6.7350 2.00000 195 -6.7302 2.00000 196 -6.7090 2.00000 197 -6.6703 2.00000 198 -6.5570 2.00000 199 -6.4598 2.00000 200 -6.3959 2.00000 201 -6.3442 2.00000 202 -6.3178 2.00000 203 -6.2700 2.00000 204 -6.2357 2.00000 205 -6.2002 2.00000 206 -6.1539 2.00000 207 -6.1234 2.00000 208 -6.0995 2.00000 209 -6.0614 2.00000 210 -6.0453 2.00000 211 -6.0414 2.00000 212 -6.0411 2.00000 213 -6.0271 2.00000 214 -6.0110 2.00000 215 -6.0030 2.00000 216 -5.9923 2.00000 217 -5.9740 2.00000 218 -5.9680 2.00000 219 -5.9434 2.00000 220 -5.9224 2.00000 221 -5.8781 2.00000 222 -5.8593 2.00000 223 -5.8582 2.00000 224 -5.8202 2.00000 225 -5.7968 2.00000 226 -5.7755 2.00000 227 -5.7720 2.00000 228 -5.7646 2.00000 229 -5.7280 2.00000 230 -5.6961 2.00000 231 -5.6764 2.00000 232 -5.6510 2.00000 233 -5.6053 2.00000 234 -5.4873 2.00000 235 -5.4729 2.00000 236 -5.4685 2.00000 237 -5.3814 2.00000 238 -5.3351 2.00000 239 -5.2786 2.00000 240 -5.2699 2.00000 241 -5.1795 2.00000 242 -5.1694 2.00000 243 -5.1651 2.00000 244 -5.1533 2.00000 245 -5.1488 2.00000 246 -5.1160 2.00000 247 -5.1136 2.00000 248 -5.1026 2.00000 249 -5.0789 2.00000 250 -5.0474 2.00000 251 -5.0388 2.00000 252 -5.0136 2.00000 253 -5.0035 2.00000 254 -4.9638 2.00000 255 -4.9049 2.00000 256 -4.9033 2.00000 257 -4.8960 2.00000 258 -4.8748 2.00000 259 -4.8203 2.00000 260 -4.8175 2.00000 261 -4.8010 2.00000 262 -4.7498 2.00000 263 -4.7480 2.00000 264 -4.7144 2.00000 265 -4.6973 2.00000 266 -4.5799 2.00000 267 -4.4760 2.00000 268 -4.3762 2.00000 269 -3.8235 2.00000 270 -3.6672 2.00000 271 -3.6575 2.00000 272 -3.5271 2.00000 273 -3.1243 2.00000 274 -3.0771 2.00000 275 -3.0615 2.00000 276 -3.0461 2.00000 277 -2.9998 2.00000 278 -2.9368 2.00000 279 -2.9338 2.00000 280 -2.9155 2.00000 281 -0.0764 0.00000 282 -0.0431 0.00000 283 0.5439 0.00000 284 0.7100 0.00000 285 0.7409 0.00000 286 0.9005 0.00000 287 0.9377 0.00000 288 1.2222 0.00000 289 1.6012 0.00000 290 1.7049 0.00000 291 1.7203 0.00000 292 1.7722 0.00000 293 1.8596 0.00000 294 1.8808 0.00000 295 1.9655 0.00000 296 2.0670 0.00000 297 2.1105 0.00000 298 2.1389 0.00000 299 2.2200 0.00000 300 2.3441 0.00000 301 2.3736 0.00000 302 2.4217 0.00000 303 2.5086 0.00000 304 2.5371 0.00000 305 2.5883 0.00000 306 2.6368 0.00000 307 2.6799 0.00000 308 2.6815 0.00000 309 2.7622 0.00000 310 2.7901 0.00000 311 2.8260 0.00000 312 2.8889 0.00000 313 2.9061 0.00000 314 2.9915 0.00000 315 3.0241 0.00000 316 3.0994 0.00000 317 3.1601 0.00000 318 3.1607 0.00000 319 3.2120 0.00000 320 3.2177 0.00000 321 3.2369 0.00000 322 3.2648 0.00000 323 3.2684 0.00000 324 3.3493 0.00000 325 3.3731 0.00000 326 3.4082 0.00000 327 3.4403 0.00000 328 3.4644 0.00000 329 3.5347 0.00000 330 3.5663 0.00000 331 3.6041 0.00000 332 3.6478 0.00000 333 3.6699 0.00000 334 3.7202 0.00000 335 3.7418 0.00000 336 3.7521 0.00000 337 3.7697 0.00000 338 3.7938 0.00000 339 3.8004 0.00000 340 3.8068 0.00000 341 3.8652 0.00000 342 3.8899 0.00000 343 3.9049 0.00000 344 3.9181 0.00000 345 3.9579 0.00000 346 4.0344 0.00000 347 4.0376 0.00000 348 4.0709 0.00000 349 4.0991 0.00000 350 4.1169 0.00000 351 4.1487 0.00000 352 4.1636 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.094 -0.000 0.001 -0.001 -0.000 0.001 -0.001 -1.094 -1.336 -0.000 0.003 -0.002 -0.000 0.003 -0.002 -0.000 -0.000 -18.262 -0.000 0.000 -17.962 -0.000 0.000 0.001 0.003 -0.000 -18.266 0.007 -0.000 -17.967 0.007 -0.001 -0.002 0.000 0.007 -18.259 0.000 0.007 -17.959 -0.000 -0.000 -17.962 -0.000 0.000 -17.661 -0.000 0.000 0.001 0.003 -0.000 -17.967 0.007 -0.000 -17.665 0.006 -0.001 -0.002 0.000 0.007 -17.959 0.000 0.006 -17.658 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.000 -0.000 0.002 -0.000 0.000 0.002 -0.000 0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.006 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.022 0.000 -0.048 0.023 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.197 0.000 -0.225 0.096 0.000 0.192 -0.081 0.000 0.000 -0.008 0.007 0.001 0.000 0.000 3.131 0.000 0.000 -1.122 0.000 0.000 0.058 -0.036 0.000 0.000 0.000 0.047 -0.225 0.000 2.644 0.360 0.000 -0.693 -0.289 0.000 0.000 -0.043 0.007 0.006 -0.022 0.096 0.000 0.360 3.160 0.000 -0.289 -1.130 0.000 0.000 -0.015 -0.025 -0.026 0.000 0.000 -1.122 0.000 0.000 1.124 0.000 0.000 -0.050 0.028 0.000 0.000 0.000 -0.048 0.192 0.000 -0.693 -0.289 0.000 0.751 0.220 0.000 0.000 0.034 -0.005 -0.005 0.023 -0.081 0.000 -0.289 -1.130 0.000 0.220 1.111 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.058 0.000 0.000 -0.050 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.036 0.000 0.000 0.028 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.043 -0.015 0.000 0.034 0.012 0.000 0.000 0.005 -0.001 -0.000 -0.004 0.007 0.000 0.007 -0.025 0.000 -0.005 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.006 -0.026 0.000 -0.005 0.025 0.000 0.000 -0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130453 Edisp (eV): -9.53686 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127584.47675126851.55123************ 0.00000 0.00000 701.49085 Hartree136581.24882136542.63043************ 0.00000 -0.00000 439.22488 E(xc) -2505.51174 -2509.36873 -2506.56506 -0.00000 0.00000 2.12297 Local ************************255006.25165 0.00000 0.00000 -1093.26494 n-local -683.10284 -691.72670 -680.77037 -0.00000 0.00000 -2.86258 augment 154.22035 169.95205 156.16148 0.00000 0.00000 -2.50026 Kinetic 10152.94467 10373.14454 10182.08931 0.00000 -0.00000 -44.53718 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.70169 -11.24135 -8.36124 -0.00000 0.00000 0.42544 ------------------------------------------------------------------------------------- Total -5.53060 -6.01087 -3.61210 0.00000 0.00000 0.09918 in kB -2.29912 -2.49878 -1.50159 0.00000 0.00000 0.04123 external pressure = -2.10 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.610E+02 -.139E-11 0.133E+04 0.604E+02 -.169E-14 -.133E+04 0.622E+00 0.000E+00 -.136E+01 -.122E-02 -.220E-11 -.127E-03 -.479E+02 -.142E-11 0.869E+03 0.475E+02 0.379E-13 -.866E+03 0.424E+00 0.000E+00 -.317E+01 -.108E-02 -.640E-12 -.804E-03 0.885E+02 -.632E+02 0.676E+03 -.887E+02 0.629E+02 -.673E+03 0.109E+00 0.333E+00 -.246E+01 -.117E-02 0.488E-03 -.469E-03 0.885E+02 0.632E+02 0.676E+03 -.887E+02 -.629E+02 -.673E+03 0.109E+00 -.333E+00 -.246E+01 -.117E-02 -.488E-03 -.469E-03 -.866E+02 0.346E-11 0.775E+03 0.862E+02 -.444E-13 -.774E+03 0.373E+00 0.000E+00 -.626E+00 0.205E-02 0.109E-12 0.402E-02 -.597E+02 0.205E-11 0.135E+04 0.584E+02 0.142E-13 -.134E+04 0.128E+01 0.000E+00 -.251E+01 -.263E-03 0.730E-12 0.110E-02 -.575E+01 -.476E+02 0.135E+04 0.686E+01 0.481E+02 -.135E+04 -.102E+01 -.404E+00 -.305E+01 0.193E-02 0.206E-03 0.144E-02 -.575E+01 0.476E+02 0.135E+04 0.686E+01 -.481E+02 -.135E+04 -.102E+01 0.404E+00 -.305E+01 0.193E-02 -.206E-03 0.144E-02 -.575E+01 0.215E+02 0.231E+03 0.541E+01 -.209E+02 -.230E+03 0.348E+00 -.650E+00 -.108E+01 0.149E-03 0.567E-03 0.462E-03 -.575E+01 -.215E+02 0.231E+03 0.541E+01 0.209E+02 -.230E+03 0.348E+00 0.650E+00 -.108E+01 0.149E-03 -.567E-03 0.462E-03 -.134E+02 0.638E+01 -.129E+03 0.133E+02 -.580E+01 0.131E+03 0.700E-01 -.579E+00 -.195E+01 -.496E-04 0.824E-03 -.522E-03 -.134E+02 -.638E+01 -.129E+03 0.133E+02 0.580E+01 0.131E+03 0.700E-01 0.579E+00 -.195E+01 -.496E-04 -.824E-03 -.522E-03 0.104E+02 0.553E-14 -.153E+03 -.108E+02 0.386E-14 0.155E+03 0.318E+00 0.000E+00 -.151E+01 0.142E-02 0.363E-12 -.686E-03 0.487E+01 0.564E-12 -.137E+03 -.462E+01 0.335E-14 0.139E+03 -.256E+00 0.000E+00 -.131E+01 -.157E-03 -.341E-12 -.892E-03 -.942E+00 0.181E+02 -.152E+03 0.624E+00 -.180E+02 0.154E+03 0.320E+00 -.625E-01 -.189E+01 0.459E-03 0.965E-05 0.194E-03 -.942E+00 -.181E+02 -.152E+03 0.624E+00 0.180E+02 0.154E+03 0.320E+00 0.625E-01 -.189E+01 0.459E-03 -.965E-05 0.194E-03 0.574E+01 0.270E+02 0.790E+02 -.603E+01 -.290E+02 -.750E+02 0.257E+00 0.198E+01 -.413E+01 0.403E-02 -.687E-03 0.131E-02 0.574E+01 -.270E+02 0.790E+02 -.603E+01 0.290E+02 -.750E+02 0.257E+00 -.198E+01 -.413E+01 0.403E-02 0.687E-03 0.131E-02 -.177E+01 0.129E+02 0.105E+03 0.318E+01 -.134E+02 -.105E+03 -.137E+01 0.583E+00 -.539E+00 -.410E-02 -.956E-03 -.448E-02 -.177E+01 -.129E+02 0.105E+03 0.318E+01 0.134E+02 -.105E+03 -.137E+01 -.583E+00 -.539E+00 -.410E-02 0.956E-03 -.448E-02 0.217E+02 0.423E+02 -.859E+03 -.200E+02 -.429E+02 0.866E+03 -.179E+01 0.553E+00 -.681E+01 0.253E-02 -.135E-02 -.447E-02 0.217E+02 -.423E+02 -.859E+03 -.200E+02 0.429E+02 0.866E+03 -.179E+01 -.553E+00 -.681E+01 0.253E-02 0.135E-02 -.447E-02 -.670E+01 0.152E+02 -.847E+03 0.747E+01 -.139E+02 0.855E+03 -.813E+00 -.133E+01 -.766E+01 0.805E-03 0.487E-02 -.534E-02 -.670E+01 -.152E+02 -.847E+03 0.747E+01 0.139E+02 0.855E+03 -.813E+00 0.133E+01 -.766E+01 0.805E-03 -.487E-02 -.534E-02 0.125E+02 -.457E-11 0.864E+03 -.124E+02 -.199E-13 -.864E+03 -.156E+00 0.000E+00 0.128E+00 0.194E-02 -.393E-12 0.537E-03 -.671E+02 -.177E-11 0.290E+03 0.672E+02 -.847E-14 -.289E+03 -.196E+00 0.000E+00 -.768E+00 -.102E-02 -.505E-12 0.110E-03 -.486E+02 -.544E+02 0.622E+03 0.490E+02 0.547E+02 -.621E+03 -.337E+00 -.245E+00 -.696E+00 -.881E-03 0.109E-02 0.219E-02 -.486E+02 0.544E+02 0.622E+03 0.490E+02 -.547E+02 -.621E+03 -.337E+00 0.245E+00 -.696E+00 -.881E-03 -.109E-02 0.219E-02 0.142E+02 0.358E-12 0.100E+04 -.137E+02 -.189E-17 -.100E+04 -.599E+00 0.000E+00 0.570E+00 -.452E-03 0.193E-12 0.296E-03 0.271E+02 0.666E-11 0.110E+04 -.276E+02 -.133E-14 -.110E+04 0.562E+00 0.000E+00 0.624E+00 0.509E-03 0.379E-12 0.960E-03 0.480E+02 -.350E+02 0.110E+04 -.485E+02 0.353E+02 -.110E+04 0.517E+00 -.402E+00 0.103E+01 -.131E-02 0.538E-04 0.446E-04 0.480E+02 0.350E+02 0.110E+04 -.485E+02 -.353E+02 -.110E+04 0.517E+00 0.402E+00 0.103E+01 -.131E-02 -.538E-04 0.446E-04 -.138E+03 -.148E+03 -.144E+03 0.163E+03 0.177E+03 0.162E+03 -.251E+02 -.296E+02 -.180E+02 -.450E-02 -.579E-03 -.196E-02 -.138E+03 0.148E+03 -.144E+03 0.163E+03 -.177E+03 0.162E+03 -.251E+02 0.296E+02 -.180E+02 -.450E-02 0.579E-03 -.196E-02 -.127E+03 0.247E+03 -.260E+02 0.154E+03 -.283E+03 0.317E+02 -.269E+02 0.360E+02 -.571E+01 0.266E-02 0.181E-02 0.125E-02 -.127E+03 -.247E+03 -.260E+02 0.154E+03 0.283E+03 0.317E+02 -.269E+02 -.360E+02 -.571E+01 0.266E-02 -.181E-02 0.125E-02 0.237E+03 0.608E+02 -.131E+03 -.279E+03 -.671E+02 0.147E+03 0.426E+02 0.629E+01 -.162E+02 0.373E-02 0.157E-02 -.423E-04 0.237E+03 -.608E+02 -.131E+03 -.279E+03 0.671E+02 0.147E+03 0.426E+02 -.629E+01 -.162E+02 0.373E-02 -.157E-02 -.423E-04 -.925E+02 -.198E+03 -.855E+02 0.107E+03 0.236E+03 0.971E+02 -.144E+02 -.380E+02 -.117E+02 0.424E-02 0.287E-03 0.747E-03 -.925E+02 0.198E+03 -.855E+02 0.107E+03 -.236E+03 0.971E+02 -.144E+02 0.380E+02 -.117E+02 0.424E-02 -.287E-03 0.747E-03 -.661E+02 0.215E+03 -.693E+02 0.746E+02 -.255E+03 0.812E+02 -.852E+01 0.398E+02 -.120E+02 0.103E-03 0.113E-02 -.222E-02 -.661E+02 -.215E+03 -.693E+02 0.746E+02 0.255E+03 0.812E+02 -.852E+01 -.398E+02 -.120E+02 0.103E-03 -.113E-02 -.222E-02 0.203E+03 -.309E+02 0.916E+01 -.241E+03 0.420E+02 -.217E+01 0.376E+02 -.111E+02 -.704E+01 -.111E-02 0.645E-03 0.272E-02 0.203E+03 0.309E+02 0.916E+01 -.241E+03 -.420E+02 -.217E+01 0.376E+02 0.111E+02 -.704E+01 -.111E-02 -.645E-03 0.272E-02 0.158E+02 -.201E+02 0.612E+03 -.213E+02 0.307E+02 -.644E+03 0.543E+01 -.106E+02 0.328E+02 0.310E-02 0.318E-02 0.227E-02 0.158E+02 0.201E+02 0.612E+03 -.213E+02 -.307E+02 -.644E+03 0.543E+01 0.106E+02 0.328E+02 0.310E-02 -.318E-02 0.227E-02 -.670E+02 0.191E+02 0.651E+03 0.749E+02 -.182E+02 -.692E+03 -.790E+01 -.920E+00 0.412E+02 -.398E-03 -.193E-02 -.533E-03 -.670E+02 -.191E+02 0.651E+03 0.749E+02 0.182E+02 -.692E+03 -.790E+01 0.920E+00 0.412E+02 -.398E-03 0.193E-02 -.533E-03 0.131E+03 0.310E-11 -.163E+03 -.945E+02 -.357E-14 0.179E+03 -.361E+02 0.000E+00 -.162E+02 0.406E-03 -.724E-12 -.159E-02 -.373E+02 0.462E+02 0.626E+03 0.595E+02 -.286E+02 -.632E+03 -.221E+02 -.176E+02 0.561E+01 -.269E-02 0.118E-02 0.193E-02 -.373E+02 -.462E+02 0.626E+03 0.595E+02 0.286E+02 -.632E+03 -.221E+02 0.176E+02 0.561E+01 -.269E-02 -.118E-02 0.193E-02 -.186E+03 -.113E+03 -.221E+03 0.209E+03 0.111E+03 0.258E+03 -.223E+02 0.230E+01 -.369E+02 -.154E-02 0.179E-02 -.109E-03 -.186E+03 0.113E+03 -.221E+03 0.209E+03 -.111E+03 0.258E+03 -.223E+02 -.230E+01 -.369E+02 -.154E-02 -.179E-02 -.109E-03 -.231E+02 0.156E+03 -.300E+03 -.488E+01 -.148E+03 0.326E+03 0.279E+02 -.810E+01 -.260E+02 -.606E-03 0.494E-02 -.158E-02 -.231E+02 -.156E+03 -.300E+03 -.488E+01 0.148E+03 0.326E+03 0.279E+02 0.810E+01 -.260E+02 -.606E-03 -.494E-02 -.158E-02 0.476E+02 0.673E+02 0.542E+03 -.572E+02 -.424E+02 -.558E+03 0.960E+01 -.250E+02 0.162E+02 0.198E-02 0.151E-02 0.303E-02 0.476E+02 -.673E+02 0.542E+03 -.572E+02 0.424E+02 -.558E+03 0.960E+01 0.250E+02 0.162E+02 0.198E-02 -.151E-02 0.303E-02 0.740E+02 -.250E+03 -.653E+03 -.847E+02 0.285E+03 0.642E+03 0.107E+02 -.348E+02 0.113E+02 -.609E-02 0.356E-02 -.790E-03 0.740E+02 0.250E+03 -.653E+03 -.847E+02 -.285E+03 0.642E+03 0.107E+02 0.348E+02 0.113E+02 -.609E-02 -.356E-02 -.790E-03 0.133E+03 0.288E+03 -.747E+03 -.149E+03 -.321E+03 0.741E+03 0.161E+02 0.335E+02 0.629E+01 0.152E-02 -.181E-02 -.473E-02 0.133E+03 -.288E+03 -.747E+03 -.149E+03 0.321E+03 0.741E+03 0.161E+02 -.335E+02 0.629E+01 0.152E-02 0.181E-02 -.473E-02 -.261E+03 0.205E+02 -.651E+03 0.297E+03 -.154E+02 0.637E+03 -.362E+02 -.517E+01 0.137E+02 0.339E-02 0.276E-02 -.585E-02 -.261E+03 -.205E+02 -.651E+03 0.297E+03 0.154E+02 0.637E+03 -.362E+02 0.517E+01 0.137E+02 0.339E-02 -.276E-02 -.585E-02 0.183E+03 -.198E+03 -.725E+03 -.204E+03 0.226E+03 0.717E+03 0.209E+02 -.280E+02 0.806E+01 0.355E-02 0.402E-03 -.575E-02 0.183E+03 0.198E+03 -.725E+03 -.204E+03 -.226E+03 0.717E+03 0.209E+02 0.280E+02 0.806E+01 0.355E-02 -.402E-03 -.575E-02 0.135E+03 0.220E+03 -.660E+03 -.152E+03 -.247E+03 0.649E+03 0.171E+02 0.263E+02 0.112E+02 -.182E-02 0.420E-02 -.293E-02 0.135E+03 -.220E+03 -.660E+03 -.152E+03 0.247E+03 0.649E+03 0.171E+02 -.263E+02 0.112E+02 -.182E-02 -.420E-02 -.293E-02 -.280E+03 0.520E+02 -.747E+03 0.320E+03 -.592E+02 0.742E+03 -.399E+02 0.721E+01 0.522E+01 0.555E-03 0.162E-02 -.646E-03 -.280E+03 -.520E+02 -.747E+03 0.320E+03 0.592E+02 0.742E+03 -.399E+02 -.721E+01 0.522E+01 0.555E-03 -.162E-02 -.646E-03 -.139E+01 0.481E+02 -.125E+04 0.608E+01 -.472E+02 0.131E+04 -.470E+01 -.895E+00 -.531E+02 0.214E-02 -.162E-02 -.393E-02 -.139E+01 -.481E+02 -.125E+04 0.608E+01 0.472E+02 0.131E+04 -.470E+01 0.895E+00 -.531E+02 0.214E-02 0.162E-02 -.393E-02 0.319E+02 0.226E+02 -.125E+04 -.389E+02 -.239E+02 0.130E+04 0.695E+01 0.133E+01 -.536E+02 -.613E-03 0.141E-02 -.352E-02 0.319E+02 -.226E+02 -.125E+04 -.389E+02 0.239E+02 0.130E+04 0.695E+01 -.133E+01 -.536E+02 -.613E-03 -.141E-02 -.352E-02 -.131E+03 -.408E-11 -.604E+03 0.996E+02 -.169E-13 0.586E+03 0.312E+02 0.000E+00 0.185E+02 -.548E-03 -.166E-12 -.110E-02 0.139E+03 -.142E-11 -.260E+03 -.104E+03 -.152E-13 0.269E+03 -.355E+02 0.000E+00 -.858E+01 0.167E-02 0.157E-11 -.144E-02 -.143E+03 -.191E-12 -.571E+03 0.112E+03 0.285E-13 0.561E+03 0.309E+02 0.000E+00 0.101E+02 0.316E-02 0.104E-11 -.462E-02 -.268E+01 -.668E+02 0.901E+03 -.544E+01 0.992E+02 -.907E+03 0.813E+01 -.324E+02 0.557E+01 0.179E-02 -.159E-02 0.533E-03 -.268E+01 0.668E+02 0.901E+03 -.544E+01 -.992E+02 -.907E+03 0.813E+01 0.324E+02 0.557E+01 0.179E-02 0.159E-02 0.533E-03 0.125E+03 -.128E+03 -.576E+03 -.124E+03 0.127E+03 0.537E+03 -.310E+00 0.979E+00 0.383E+02 -.127E-02 -.116E-02 -.652E-03 0.125E+03 0.128E+03 -.576E+03 -.124E+03 -.127E+03 0.537E+03 -.310E+00 -.979E+00 0.383E+02 -.127E-02 0.116E-02 -.652E-03 0.101E+03 0.169E+03 -.538E+03 -.108E+03 -.170E+03 0.502E+03 0.698E+01 0.110E+01 0.357E+02 -.754E-05 0.368E-02 -.208E-02 0.101E+03 -.169E+03 -.538E+03 -.108E+03 0.170E+03 0.502E+03 0.698E+01 -.110E+01 0.357E+02 -.754E-05 -.368E-02 -.208E-02 0.139E+02 0.364E+01 0.867E+03 0.731E+01 0.602E+01 -.843E+03 -.212E+02 -.965E+01 -.237E+02 0.215E-03 -.104E-02 -.796E-03 0.139E+02 -.364E+01 0.867E+03 0.731E+01 -.602E+01 -.843E+03 -.212E+02 0.965E+01 -.237E+02 0.215E-03 0.104E-02 -.796E-03 0.633E+02 -.510E-12 0.277E+03 -.403E+02 -.442E-15 -.245E+03 -.230E+02 0.000E+00 -.322E+02 -.299E-03 0.101E-11 0.206E-04 -.132E+03 -.202E-11 -.942E+03 0.135E+03 0.871E-14 0.902E+03 -.302E+01 0.000E+00 0.400E+02 0.411E-02 0.948E-12 -.965E-02 0.405E+02 -.814E-13 0.891E+02 -.422E+02 0.390E-14 -.974E+02 0.168E+01 0.000E+00 0.832E+01 0.272E-03 -.946E-13 -.199E-03 0.911E+02 0.354E-14 -.888E+02 -.983E+02 0.575E-14 0.933E+02 0.718E+01 0.000E+00 -.450E+01 0.469E-04 -.126E-12 -.220E-03 0.535E+02 0.102E+02 0.149E+03 -.593E+02 -.104E+02 -.153E+03 0.578E+01 0.174E+00 0.377E+01 -.471E-03 0.497E-04 0.469E-04 0.535E+02 -.102E+02 0.149E+03 -.593E+02 0.104E+02 -.153E+03 0.578E+01 -.174E+00 0.377E+01 -.471E-03 -.497E-04 0.469E-04 -.143E+01 0.535E+02 0.305E+02 0.125E+01 -.588E+02 -.253E+02 0.161E+00 0.527E+01 -.519E+01 -.251E-03 0.193E-04 0.262E-03 -.143E+01 -.535E+02 0.305E+02 0.125E+01 0.588E+02 -.253E+02 0.161E+00 -.527E+01 -.519E+01 -.251E-03 -.193E-04 0.262E-03 -.422E+02 -.666E+01 0.732E+02 0.450E+02 0.501E+01 -.808E+02 -.281E+01 0.171E+01 0.754E+01 -.442E-03 0.318E-03 0.309E-03 -.422E+02 0.666E+01 0.732E+02 0.450E+02 -.501E+01 -.808E+02 -.281E+01 -.171E+01 0.754E+01 -.442E-03 -.318E-03 0.309E-03 0.200E+02 -.444E+02 -.174E+02 -.270E+02 0.478E+02 0.169E+02 0.704E+01 -.338E+01 0.566E+00 0.169E-03 0.207E-03 0.979E-04 0.200E+02 0.444E+02 -.174E+02 -.270E+02 -.478E+02 0.169E+02 0.704E+01 0.338E+01 0.566E+00 0.169E-03 -.207E-03 0.979E-04 -.653E+02 0.261E+02 -.612E+02 0.732E+02 -.250E+02 0.627E+02 -.790E+01 -.115E+01 -.155E+01 0.817E-04 0.685E-03 -.183E-03 -.653E+02 -.261E+02 -.612E+02 0.732E+02 0.250E+02 0.627E+02 -.790E+01 0.115E+01 -.155E+01 0.817E-04 -.685E-03 -.183E-03 -.317E+01 0.532E+02 0.517E+02 0.222E+01 -.572E+02 -.590E+02 0.990E+00 0.403E+01 0.718E+01 -.101E-03 0.464E-03 -.258E-04 -.317E+01 -.532E+02 0.517E+02 0.222E+01 0.572E+02 -.590E+02 0.990E+00 -.403E+01 0.718E+01 -.101E-03 -.464E-03 -.258E-04 0.934E+01 0.886E+02 0.979E+02 -.948E+01 -.965E+02 -.992E+02 0.152E+00 0.786E+01 0.132E+01 0.337E-03 -.191E-03 0.221E-03 0.934E+01 -.886E+02 0.979E+02 -.948E+01 0.965E+02 -.992E+02 0.152E+00 -.786E+01 0.132E+01 0.337E-03 0.191E-03 0.221E-03 -.149E+02 0.303E+01 0.135E+02 0.184E+02 -.189E+01 -.745E+01 -.344E+01 -.116E+01 -.603E+01 0.328E-03 0.331E-03 0.702E-03 -.149E+02 -.303E+01 0.135E+02 0.184E+02 0.189E+01 -.745E+01 -.344E+01 0.116E+01 -.603E+01 0.328E-03 -.331E-03 0.702E-03 -.348E+02 0.135E-12 -.220E+03 0.355E+02 0.889E-15 0.229E+03 -.717E+00 0.000E+00 -.852E+01 0.129E-03 -.466E-13 0.412E-04 -.953E+02 -.242E-12 -.587E+02 0.103E+03 0.337E-14 0.552E+02 -.781E+01 0.000E+00 0.352E+01 0.766E-07 -.596E-13 -.506E-04 0.441E+02 -.407E-13 0.530E+02 -.469E+02 -.197E-14 -.606E+02 0.272E+01 0.000E+00 0.763E+01 -.421E-05 0.192E-12 -.479E-03 -.397E+02 -.201E-12 -.179E+03 0.408E+02 -.287E-14 0.186E+03 -.107E+01 0.000E+00 -.697E+01 0.387E-03 0.160E-12 -.649E-03 0.935E+02 0.481E-12 -.115E+03 -.100E+03 0.395E-14 0.120E+03 0.667E+01 0.000E+00 -.521E+01 -.353E-03 0.219E-12 -.128E-03 -.105E+03 -.120E-12 -.515E+02 0.112E+03 -.165E-14 0.478E+02 -.760E+01 0.000E+00 0.378E+01 0.674E-04 0.147E-12 -.765E-03 -.507E+02 0.220E+02 0.970E+02 0.557E+02 -.244E+02 -.932E+02 -.508E+01 0.237E+01 -.378E+01 0.192E-03 -.227E-03 0.225E-03 -.507E+02 -.220E+02 0.970E+02 0.557E+02 0.244E+02 -.932E+02 -.508E+01 -.237E+01 -.378E+01 0.192E-03 0.227E-03 0.225E-03 0.198E+02 0.487E+02 0.193E+03 -.219E+02 -.548E+02 -.197E+03 0.211E+01 0.609E+01 0.401E+01 0.119E-03 -.170E-03 0.750E-04 0.198E+02 -.487E+02 0.193E+03 -.219E+02 0.548E+02 -.197E+03 0.211E+01 -.609E+01 0.401E+01 0.119E-03 0.170E-03 0.750E-04 0.628E+02 -.186E+02 -.168E+03 -.694E+02 0.168E+02 0.172E+03 0.663E+01 0.183E+01 -.451E+01 -.585E-03 -.145E-03 -.296E-03 0.628E+02 0.186E+02 -.168E+03 -.694E+02 -.168E+02 0.172E+03 0.663E+01 -.183E+01 -.451E+01 -.585E-03 0.145E-03 -.296E-03 -.978E+01 -.460E+02 -.162E+03 0.156E+02 0.494E+02 0.166E+03 -.579E+01 -.338E+01 -.376E+01 0.832E-05 -.260E-03 -.432E-03 -.978E+01 0.460E+02 -.162E+03 0.156E+02 -.494E+02 0.166E+03 -.579E+01 0.338E+01 -.376E+01 0.832E-05 0.260E-03 -.432E-03 0.456E+02 0.165E+02 -.187E+03 -.504E+02 -.139E+02 0.194E+03 0.470E+01 -.263E+01 -.615E+01 -.171E-03 0.574E-03 -.392E-03 0.456E+02 -.165E+02 -.187E+03 -.504E+02 0.139E+02 0.194E+03 0.470E+01 0.263E+01 -.615E+01 -.171E-03 -.574E-03 -.392E-03 -.115E+02 0.506E+02 -.135E+03 0.172E+02 -.537E+02 0.137E+03 -.562E+01 0.320E+01 -.232E+01 -.125E-03 0.521E-03 -.396E-03 -.115E+02 -.506E+02 -.135E+03 0.172E+02 0.537E+02 0.137E+03 -.562E+01 -.320E+01 -.232E+01 -.125E-03 -.521E-03 -.396E-03 0.178E+02 0.691E+02 0.167E+03 -.191E+02 -.766E+02 -.169E+03 0.129E+01 0.754E+01 0.165E+01 0.473E-04 -.110E-04 0.637E-05 0.178E+02 -.691E+02 0.167E+03 -.191E+02 0.766E+02 -.169E+03 0.129E+01 -.754E+01 0.165E+01 0.473E-04 0.110E-04 0.637E-05 0.459E+02 -.375E+02 0.198E+03 -.504E+02 0.423E+02 -.203E+03 0.443E+01 -.489E+01 0.436E+01 -.352E-04 -.155E-03 -.121E-04 0.459E+02 0.375E+02 0.198E+03 -.504E+02 -.423E+02 -.203E+03 0.443E+01 0.489E+01 0.436E+01 -.352E-04 0.155E-03 -.121E-04 -.169E+02 0.124E-12 0.147E+03 0.197E+02 -.266E-14 -.153E+03 -.279E+01 0.000E+00 0.679E+01 -.613E-05 0.125E-12 0.133E-04 0.626E+02 -.140E-11 -.208E+03 -.701E+02 -.200E-14 0.212E+03 0.744E+01 0.000E+00 -.417E+01 0.684E-03 0.143E-12 -.728E-03 0.852E+02 -.393E-12 0.525E+02 -.934E+02 -.289E-14 -.531E+02 0.822E+01 0.000E+00 0.564E+00 -.471E-03 0.140E-12 0.963E-04 -.825E+02 -.375E-12 -.207E+03 0.891E+02 -.108E-15 0.213E+03 -.657E+01 0.000E+00 -.545E+01 0.352E-03 0.126E-12 -.921E-03 ----------------------------------------------------------------------------------------------- 0.667E+02 0.246E-10 0.133E+03 -.128E-12 0.198E-12 0.267E-11 -.668E+02 0.000E+00 -.133E+03 0.310E-01 0.464E-11 -.880E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.93086 8.02780 1.58196 0.002838 0.000000 -0.004763 4.45216 8.02780 4.10361 0.002363 0.000000 -0.005990 5.59478 13.18823 4.54807 -0.002818 0.000255 0.008317 5.59478 2.86737 4.54807 -0.002818 -0.000255 0.008317 0.03871 0.00000 4.19966 -0.004879 0.000000 0.005002 3.42079 0.00000 1.33939 0.001755 0.000000 -0.001438 2.87640 4.95416 2.19537 0.002407 0.001222 -0.009398 2.87640 11.10144 2.19537 0.002407 -0.001222 -0.009398 8.88234 12.18973 3.26326 -0.003491 0.003509 0.009745 8.88234 3.86587 3.26326 -0.003491 -0.003509 0.009745 1.39272 12.18263 7.97387 0.007528 -0.000173 0.013226 1.39272 3.87297 7.97387 0.007528 0.000173 0.013226 8.39944 0.00000 8.23412 0.001588 0.000000 -0.011358 3.47009 8.02780 7.99759 -0.005475 0.000000 -0.002003 6.14446 11.81017 8.21428 0.012844 0.001895 -0.002084 6.14446 4.24543 8.21428 0.012844 -0.001895 -0.002084 8.52710 13.36375 6.15372 -0.029332 -0.001871 -0.010103 8.52710 2.69185 6.15372 -0.029332 0.001871 -0.010103 3.78742 10.75339 5.96096 0.013337 0.035877 0.008482 3.78742 5.30221 5.96096 0.013337 -0.035877 0.008482 8.52299 13.27935 9.89076 -0.003848 0.013410 0.079796 8.52299 2.77625 9.89076 -0.003848 -0.013410 0.079796 3.55319 10.75910 9.82559 -0.005400 -0.031129 0.014631 3.55319 5.29650 9.82559 -0.005400 0.031129 0.014631 1.37041 8.02780 2.80083 0.004911 0.000000 0.000163 7.54378 8.02780 4.89194 -0.001777 0.000000 0.006674 2.77644 14.11780 3.69046 -0.001050 0.001870 0.002322 2.77644 1.93780 3.69046 -0.001050 -0.001870 0.002322 6.45821 0.00000 1.98245 -0.004693 0.000000 0.009936 0.41862 0.00000 1.01891 -0.001221 0.000000 0.000495 5.69262 5.70444 1.18731 -0.001945 -0.002977 0.001129 5.69262 10.35116 1.18731 -0.001945 0.002977 0.001129 4.73325 11.68970 6.60838 -0.004080 -0.026507 -0.009769 4.73325 4.36590 6.60838 -0.004080 0.026507 -0.009769 9.48364 12.28162 6.43406 0.001993 0.002507 0.011895 9.48364 3.77398 6.43406 0.001993 -0.002507 0.011895 7.18419 13.07488 6.66045 0.024158 -0.009310 -0.003093 7.18419 2.98072 6.66045 0.024158 0.009310 -0.003093 9.04198 14.68524 6.60939 -0.001130 0.000328 0.010109 9.04198 1.37036 6.60939 -0.001130 -0.000328 0.010109 3.99552 9.36642 6.43329 -0.010141 0.009958 -0.017078 3.99552 6.68918 6.43329 -0.010141 -0.009958 -0.017078 2.37088 11.20059 6.21087 0.017603 -0.006677 -0.016401 2.37088 4.85501 6.21087 0.017603 0.006677 -0.016401 8.41462 13.49608 4.62554 0.009433 -0.009087 -0.007406 8.41462 2.55952 4.62554 0.009433 0.009087 -0.007406 4.03463 10.77449 4.48093 -0.010315 -0.004851 0.004792 4.03463 5.28111 4.48093 -0.010315 0.004851 0.004792 1.51324 8.02780 7.09817 -0.007065 0.000000 0.003297 7.79137 10.51581 3.22170 -0.004935 -0.003406 0.005907 7.79137 5.53979 3.22170 -0.004935 0.003406 0.005907 2.09753 14.01575 7.09966 -0.015007 -0.014485 0.004401 2.09753 2.03985 7.09966 -0.015007 0.014485 0.004401 7.27925 10.14784 7.47495 -0.021488 0.018076 0.025392 7.27925 5.90776 7.47495 -0.021488 -0.018076 0.025392 0.80763 10.99966 4.01141 -0.000414 0.001534 0.007900 0.80763 5.05594 4.01141 -0.000414 -0.001534 0.007900 2.94914 11.99166 9.18768 -0.004394 0.023656 -0.019150 2.94914 4.06394 9.18768 -0.004394 -0.023656 -0.019150 7.74528 12.06799 9.41881 -0.011918 -0.021513 -0.016407 7.74528 3.98761 9.41881 -0.011918 0.021513 -0.016407 0.23948 13.24555 9.19065 0.017107 0.005735 -0.016541 0.23948 2.81005 9.19065 0.017107 -0.005735 -0.016541 7.77161 14.50787 9.37851 0.002600 -0.008702 -0.003040 7.77161 1.54773 9.37851 0.002600 0.008702 -0.003040 2.83919 9.56739 9.15521 0.003486 0.011700 0.008917 2.83919 6.48821 9.15521 0.003486 -0.011700 0.008917 4.98717 10.71668 9.42059 0.007069 -0.002123 -0.005371 4.98717 5.33892 9.42059 0.007069 0.002123 -0.005371 8.64924 13.31417 11.32521 0.000318 0.004753 -0.033294 8.64924 2.74143 11.32521 0.000318 -0.004753 -0.033294 3.36676 10.72354 11.24987 -0.002727 0.006152 -0.011373 3.36676 5.33206 11.24987 -0.002727 -0.006152 -0.011373 5.35649 8.02780 8.74820 -0.031944 0.000000 -0.032242 6.51879 0.00000 7.33255 -0.009701 0.000000 -0.006984 0.75304 0.00000 8.81391 0.008557 0.000000 0.002409 0.59879 2.95680 2.00411 0.000087 -0.000127 0.008716 0.59879 13.09880 2.00411 0.000087 0.000127 0.008716 5.28086 13.63930 8.74901 0.002965 0.001812 -0.012778 5.28086 2.41630 8.74901 0.002965 -0.001812 -0.012778 0.40808 10.38477 8.60373 0.005012 0.002083 -0.004632 0.40808 5.67083 8.60373 0.005012 -0.002083 -0.004632 7.30530 3.10401 2.05352 -0.005648 0.000156 -0.001896 7.30530 12.95159 2.05352 -0.005648 -0.000156 -0.001896 5.35994 0.00000 4.81183 -0.011457 0.000000 0.000912 1.02746 0.00000 11.39316 -0.002617 0.000000 -0.065820 1.29870 8.02780 6.15315 -0.006901 0.000000 0.012230 0.67542 8.02780 7.59096 -0.000733 0.000000 0.003224 6.94354 10.47316 2.67449 0.008289 -0.008004 -0.011125 6.94354 5.58244 2.67449 0.008289 0.008004 -0.011125 7.75395 9.79639 3.91261 0.006894 -0.003931 -0.011660 7.75395 6.25921 3.91261 0.006894 0.003931 -0.011660 2.40619 13.82175 6.19263 0.002372 0.010799 -0.000949 2.40619 2.23385 6.19263 0.002372 -0.010799 -0.000949 1.20843 14.43767 6.99212 -0.000421 0.005634 0.001168 1.20843 1.61793 6.99212 -0.000421 -0.005634 0.001168 8.24126 10.27492 7.63568 0.025473 -0.008924 0.021610 8.24126 5.78068 7.63568 0.025473 0.008924 0.021610 7.18587 9.68005 6.62492 0.008087 -0.012491 -0.017997 7.18587 6.37555 6.62492 0.008087 0.012491 -0.017997 0.79448 10.02645 3.85835 0.001111 -0.003738 -0.002569 0.79448 6.02915 3.85835 0.001111 0.003738 -0.002569 1.31199 11.14512 4.87848 -0.002599 -0.001200 -0.010688 1.31199 4.91048 4.87848 -0.002599 0.001200 -0.010688 5.45930 8.02780 9.71340 0.005907 0.000000 0.020711 6.24554 8.02780 8.36529 0.030428 0.000000 -0.020895 6.17401 0.00000 6.41445 0.007310 0.000000 0.016128 0.92292 0.00000 9.80776 -0.014833 0.000000 -0.009086 5.74154 0.00000 7.91578 0.007425 0.000000 -0.004265 1.62215 0.00000 8.38656 -0.005417 0.000000 0.009718 1.35803 2.59488 2.57082 -0.004322 0.006044 -0.002942 1.35803 13.46072 2.57082 -0.004322 -0.006044 -0.002942 0.32522 2.14818 1.48870 -0.001388 -0.004039 -0.002401 0.32522 13.90742 1.48870 -0.001388 0.004039 -0.002401 4.50881 13.43107 9.31602 -0.006077 -0.002257 -0.004963 4.50881 2.62453 9.31602 -0.006077 0.002257 -0.004963 6.01353 14.07150 9.26430 0.001394 -0.002786 -0.001682 6.01353 1.98410 9.26430 0.001394 0.002786 -0.001682 9.46249 10.69373 9.35858 0.004473 0.003796 0.012824 9.46249 5.36187 9.35858 0.004473 -0.003796 0.012824 1.23622 9.92224 8.96630 0.012825 0.001895 0.002207 1.23622 6.13336 8.96630 0.012825 -0.001895 0.002207 7.12687 2.15593 1.82957 -0.001364 0.007422 0.003994 7.12687 13.89967 1.82957 -0.001364 -0.007422 0.003994 6.74267 3.69669 1.49935 -0.000355 0.002020 0.003598 6.74267 12.35891 1.49935 -0.000355 -0.002020 0.003598 5.71447 0.00000 3.87800 -0.005208 0.000000 -0.008182 0.19523 0.00000 11.89255 -0.061113 0.000000 0.029544 4.38631 0.00000 4.72294 0.002077 0.000000 -0.000989 1.75659 0.00000 12.02880 0.015369 0.000000 0.045003 ----------------------------------------------------------------------------------- total drift: -0.053398 0.000000 -0.016915 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4555593857 eV energy without entropy= -680.4555593857 energy(sigma->0) = -680.45555939 d Force = 0.2204581E-03[-0.531E-05, 0.446E-03] d Energy = 0.2504598E-03-0.300E-04 d Force = 0.1882676E+01[ 0.188E+01, 0.188E+01] d Ewald = 0.1882675E+01 0.140E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.3818906E-03 (-0.5661986E-02) number of electron 559.9999982 magnetization augmentation part 34.9572222 magnetization free energy = -0.670919086224E+03 energy without entropy= -0.670919086224E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1190060E-03 (-0.1378043E-03) number of electron 559.9999982 magnetization augmentation part 34.9568858 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9013 0.9013 free energy = -0.670919205230E+03 energy without entropy= -0.670919205230E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.9115596E-05 (-0.3504440E-05) number of electron 559.9999982 magnetization augmentation part 34.9568858 magnetization free energy = -0.670919196115E+03 energy without entropy= -0.670919196115E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0956 2 -39.8317 3 -39.5969 4 -39.5969 5 -39.9234 6 -40.5906 7 -40.5001 8 -40.5001 9 -44.2194 10 -44.2194 11 -42.3940 12 -42.3940 13 -42.3381 14 -42.3718 15 -42.3192 16 -42.3192 17 -99.0743 18 -99.0743 19 -98.7559 20 -98.7559 21 -97.1132 22 -97.1132 23 -97.1903 24 -97.1903 25 -98.1877 26 -98.3762 27 -98.2076 28 -98.2076 29 -98.1047 30 -97.5125 31 -98.1380 32 -98.1380 33 -78.2889 34 -78.2889 35 -78.5328 36 -78.5328 37 -78.5118 38 -78.5118 39 -78.6893 40 -78.6893 41 -78.3015 42 -78.3015 43 -78.4422 44 -78.4422 45 -78.9711 46 -78.9711 47 -78.2836 48 -78.2836 49 -79.3741 50 -80.3085 51 -80.3085 52 -78.9189 53 -78.9189 54 -79.0359 55 -79.0359 56 -80.0013 57 -80.0013 58 -76.9973 59 -76.9973 60 -76.9006 61 -76.9006 62 -76.8420 63 -76.8420 64 -77.0036 65 -77.0036 66 -77.1688 67 -77.1688 68 -76.9091 69 -76.9091 70 -76.1884 71 -76.1884 72 -76.2602 73 -76.2602 74 -78.5458 75 -78.6194 76 -77.9819 77 -80.2215 78 -80.2215 79 -78.1515 80 -78.1515 81 -78.5225 82 -78.5225 83 -80.3663 84 -80.3663 85 -79.5733 86 -77.9679 87 -43.4382 88 -43.2009 89 -43.3174 90 -43.3174 91 -43.5526 92 -43.5526 93 -42.7846 94 -42.7846 95 -42.4236 96 -42.4236 97 -42.4726 98 -42.4726 99 -42.9182 100 -42.9182 101 -43.6478 102 -43.6478 103 -42.6641 104 -42.6641 105 -42.3682 106 -42.5196 107 -42.3292 108 -40.8649 109 -42.5581 110 -42.2726 111 -43.2309 112 -43.2309 113 -43.4131 114 -43.4131 115 -41.7642 116 -41.7642 117 -41.4247 118 -41.4247 119 -42.1340 120 -42.1340 121 -41.3732 122 -41.3732 123 -43.6721 124 -43.6721 125 -43.8035 126 -43.8035 127 -42.9144 128 -41.7755 129 -43.4525 130 -42.0548 E-fermi : -2.6604 XC(G=0): -3.8777 alpha+bet : -3.0568 Fermi energy: -2.6603781176 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7963 2.00000 2 -33.3056 2.00000 3 -33.2229 2.00000 4 -33.2229 2.00000 5 -32.6397 2.00000 6 -32.5595 2.00000 7 -32.3394 2.00000 8 -32.3390 2.00000 9 -27.5006 2.00000 10 -27.4932 2.00000 11 -27.1165 2.00000 12 -27.1090 2.00000 13 -25.5486 2.00000 14 -25.5422 2.00000 15 -25.4637 2.00000 16 -25.4581 2.00000 17 -25.0027 2.00000 18 -25.0008 2.00000 19 -24.7982 2.00000 20 -24.7953 2.00000 21 -24.7631 2.00000 22 -24.7612 2.00000 23 -24.5205 2.00000 24 -24.5187 2.00000 25 -24.2464 2.00000 26 -24.0901 2.00000 27 -23.7421 2.00000 28 -23.7144 2.00000 29 -23.7116 2.00000 30 -23.6961 2.00000 31 -23.3889 2.00000 32 -23.3441 2.00000 33 -23.3322 2.00000 34 -23.3026 2.00000 35 -23.2921 2.00000 36 -23.2733 2.00000 37 -23.1903 2.00000 38 -23.1775 2.00000 39 -23.0857 2.00000 40 -23.0793 2.00000 41 -23.0353 2.00000 42 -22.9760 2.00000 43 -22.9208 2.00000 44 -22.9099 2.00000 45 -22.8612 2.00000 46 -22.7866 2.00000 47 -22.7803 2.00000 48 -22.7594 2.00000 49 -22.7514 2.00000 50 -22.4236 2.00000 51 -21.4706 2.00000 52 -21.4609 2.00000 53 -21.4057 2.00000 54 -21.3986 2.00000 55 -21.3509 2.00000 56 -21.3429 2.00000 57 -21.3210 2.00000 58 -21.2954 2.00000 59 -21.2823 2.00000 60 -21.2689 2.00000 61 -21.2436 2.00000 62 -21.2299 2.00000 63 -18.0114 2.00000 64 -17.9095 2.00000 65 -17.8414 2.00000 66 -17.7910 2.00000 67 -17.7755 2.00000 68 -17.6838 2.00000 69 -17.6698 2.00000 70 -17.3077 2.00000 71 -17.2378 2.00000 72 -17.1818 2.00000 73 -17.1473 2.00000 74 -16.8343 2.00000 75 -16.7888 2.00000 76 -16.7665 2.00000 77 -16.7412 2.00000 78 -16.7263 2.00000 79 -16.7178 2.00000 80 -16.6512 2.00000 81 -16.6496 2.00000 82 -16.5433 2.00000 83 -16.1662 2.00000 84 -16.1570 2.00000 85 -16.0960 2.00000 86 -16.0679 2.00000 87 -16.0594 2.00000 88 -16.0403 2.00000 89 -15.9014 2.00000 90 -15.8839 2.00000 91 -15.8621 2.00000 92 -15.8556 2.00000 93 -15.8420 2.00000 94 -15.8367 2.00000 95 -13.4699 2.00000 96 -13.3143 2.00000 97 -13.2005 2.00000 98 -13.1187 2.00000 99 -13.0049 2.00000 100 -12.8365 2.00000 101 -12.6579 2.00000 102 -12.5585 2.00000 103 -12.4174 2.00000 104 -12.3669 2.00000 105 -12.2433 2.00000 106 -12.2340 2.00000 107 -12.1694 2.00000 108 -12.0383 2.00000 109 -11.8543 2.00000 110 -11.8420 2.00000 111 -11.7275 2.00000 112 -11.6564 2.00000 113 -11.6525 2.00000 114 -11.5995 2.00000 115 -11.5409 2.00000 116 -11.3591 2.00000 117 -11.3147 2.00000 118 -11.1858 2.00000 119 -11.0899 2.00000 120 -11.0236 2.00000 121 -10.9608 2.00000 122 -10.9527 2.00000 123 -10.8861 2.00000 124 -10.8483 2.00000 125 -10.7520 2.00000 126 -10.7490 2.00000 127 -10.7066 2.00000 128 -10.6580 2.00000 129 -10.5987 2.00000 130 -10.5947 2.00000 131 -10.4989 2.00000 132 -10.4330 2.00000 133 -10.3999 2.00000 134 -10.2237 2.00000 135 -10.1890 2.00000 136 -10.1061 2.00000 137 -10.0913 2.00000 138 -10.0618 2.00000 139 -9.9695 2.00000 140 -9.9587 2.00000 141 -9.7025 2.00000 142 -9.6620 2.00000 143 -9.5232 2.00000 144 -9.4300 2.00000 145 -9.3697 2.00000 146 -9.3694 2.00000 147 -9.3578 2.00000 148 -9.2719 2.00000 149 -9.2278 2.00000 150 -8.9720 2.00000 151 -8.9644 2.00000 152 -8.9017 2.00000 153 -8.8880 2.00000 154 -8.6846 2.00000 155 -8.4047 2.00000 156 -8.3691 2.00000 157 -8.3537 2.00000 158 -8.3129 2.00000 159 -8.2154 2.00000 160 -8.1574 2.00000 161 -8.0408 2.00000 162 -8.0042 2.00000 163 -7.9570 2.00000 164 -7.8922 2.00000 165 -7.8877 2.00000 166 -7.8342 2.00000 167 -7.8099 2.00000 168 -7.7736 2.00000 169 -7.7354 2.00000 170 -7.6564 2.00000 171 -7.6488 2.00000 172 -7.5829 2.00000 173 -7.5048 2.00000 174 -7.4600 2.00000 175 -7.4530 2.00000 176 -7.3409 2.00000 177 -7.3267 2.00000 178 -7.2864 2.00000 179 -7.2833 2.00000 180 -7.2494 2.00000 181 -7.2208 2.00000 182 -7.2111 2.00000 183 -7.1789 2.00000 184 -7.1111 2.00000 185 -7.0857 2.00000 186 -7.0722 2.00000 187 -6.9986 2.00000 188 -6.9779 2.00000 189 -6.9339 2.00000 190 -6.9150 2.00000 191 -6.9051 2.00000 192 -6.8439 2.00000 193 -6.7701 2.00000 194 -6.7206 2.00000 195 -6.7001 2.00000 196 -6.6633 2.00000 197 -6.6292 2.00000 198 -6.5591 2.00000 199 -6.4438 2.00000 200 -6.4267 2.00000 201 -6.4179 2.00000 202 -6.3505 2.00000 203 -6.2363 2.00000 204 -6.2349 2.00000 205 -6.2148 2.00000 206 -6.1342 2.00000 207 -6.1316 2.00000 208 -6.0971 2.00000 209 -6.0856 2.00000 210 -6.0735 2.00000 211 -6.0520 2.00000 212 -6.0333 2.00000 213 -6.0272 2.00000 214 -6.0128 2.00000 215 -6.0081 2.00000 216 -5.9844 2.00000 217 -5.9587 2.00000 218 -5.9441 2.00000 219 -5.9301 2.00000 220 -5.8953 2.00000 221 -5.8911 2.00000 222 -5.8813 2.00000 223 -5.8292 2.00000 224 -5.8209 2.00000 225 -5.7940 2.00000 226 -5.7813 2.00000 227 -5.7730 2.00000 228 -5.7339 2.00000 229 -5.7108 2.00000 230 -5.6857 2.00000 231 -5.6587 2.00000 232 -5.6465 2.00000 233 -5.6326 2.00000 234 -5.5306 2.00000 235 -5.5044 2.00000 236 -5.4728 2.00000 237 -5.3919 2.00000 238 -5.3151 2.00000 239 -5.2865 2.00000 240 -5.2575 2.00000 241 -5.2029 2.00000 242 -5.1741 2.00000 243 -5.1463 2.00000 244 -5.1442 2.00000 245 -5.1289 2.00000 246 -5.0964 2.00000 247 -5.0895 2.00000 248 -5.0799 2.00000 249 -5.0582 2.00000 250 -5.0380 2.00000 251 -5.0205 2.00000 252 -5.0144 2.00000 253 -4.9915 2.00000 254 -4.9853 2.00000 255 -4.9630 2.00000 256 -4.9128 2.00000 257 -4.8888 2.00000 258 -4.8376 2.00000 259 -4.8104 2.00000 260 -4.8053 2.00000 261 -4.7887 2.00000 262 -4.7496 2.00000 263 -4.7342 2.00000 264 -4.7133 2.00000 265 -4.6909 2.00000 266 -4.5802 2.00000 267 -4.4765 2.00000 268 -4.3743 2.00000 269 -3.8815 2.00000 270 -3.7094 2.00000 271 -3.6165 2.00000 272 -3.4757 2.00000 273 -3.1209 2.00000 274 -3.0704 2.00000 275 -3.0672 2.00000 276 -3.0390 2.00000 277 -3.0297 2.00000 278 -2.9506 2.00000 279 -2.9197 2.00000 280 -2.9036 2.00000 281 -0.5689 0.00000 282 0.2164 0.00000 283 0.2524 0.00000 284 0.7009 0.00000 285 1.1240 0.00000 286 1.1686 0.00000 287 1.1957 0.00000 288 1.3525 0.00000 289 1.4621 0.00000 290 1.5494 0.00000 291 1.7167 0.00000 292 1.7482 0.00000 293 1.8078 0.00000 294 1.8532 0.00000 295 1.9688 0.00000 296 2.0353 0.00000 297 2.0795 0.00000 298 2.1827 0.00000 299 2.2291 0.00000 300 2.2467 0.00000 301 2.3367 0.00000 302 2.3796 0.00000 303 2.4375 0.00000 304 2.4622 0.00000 305 2.5672 0.00000 306 2.6284 0.00000 307 2.6999 0.00000 308 2.7771 0.00000 309 2.7918 0.00000 310 2.8062 0.00000 311 2.8466 0.00000 312 2.8588 0.00000 313 2.9025 0.00000 314 2.9638 0.00000 315 3.0446 0.00000 316 3.0480 0.00000 317 3.1340 0.00000 318 3.1564 0.00000 319 3.1641 0.00000 320 3.1961 0.00000 321 3.2802 0.00000 322 3.2830 0.00000 323 3.3306 0.00000 324 3.3702 0.00000 325 3.4213 0.00000 326 3.4220 0.00000 327 3.4934 0.00000 328 3.4942 0.00000 329 3.5532 0.00000 330 3.5601 0.00000 331 3.6090 0.00000 332 3.6612 0.00000 333 3.6645 0.00000 334 3.7089 0.00000 335 3.7207 0.00000 336 3.7373 0.00000 337 3.7746 0.00000 338 3.8123 0.00000 339 3.8678 0.00000 340 3.8893 0.00000 341 3.9137 0.00000 342 3.9312 0.00000 343 3.9904 0.00000 344 4.0108 0.00000 345 4.0239 0.00000 346 4.0452 0.00000 347 4.0516 0.00000 348 4.0864 0.00000 349 4.1110 0.00000 350 4.1253 0.00000 351 4.1760 0.00000 352 4.1782 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7963 2.00000 2 -33.3056 2.00000 3 -33.2229 2.00000 4 -33.2229 2.00000 5 -32.6397 2.00000 6 -32.5595 2.00000 7 -32.3394 2.00000 8 -32.3390 2.00000 9 -27.5005 2.00000 10 -27.4931 2.00000 11 -27.1166 2.00000 12 -27.1091 2.00000 13 -25.5476 2.00000 14 -25.5413 2.00000 15 -25.4647 2.00000 16 -25.4591 2.00000 17 -25.0028 2.00000 18 -25.0009 2.00000 19 -24.7982 2.00000 20 -24.7954 2.00000 21 -24.7632 2.00000 22 -24.7613 2.00000 23 -24.5201 2.00000 24 -24.5183 2.00000 25 -24.2464 2.00000 26 -24.0902 2.00000 27 -23.7410 2.00000 28 -23.7143 2.00000 29 -23.7133 2.00000 30 -23.6984 2.00000 31 -23.3881 2.00000 32 -23.3426 2.00000 33 -23.3295 2.00000 34 -23.3034 2.00000 35 -23.2909 2.00000 36 -23.2738 2.00000 37 -23.1906 2.00000 38 -23.1778 2.00000 39 -23.0833 2.00000 40 -23.0781 2.00000 41 -23.0349 2.00000 42 -22.9768 2.00000 43 -22.9236 2.00000 44 -22.9120 2.00000 45 -22.8612 2.00000 46 -22.7861 2.00000 47 -22.7796 2.00000 48 -22.7604 2.00000 49 -22.7522 2.00000 50 -22.4236 2.00000 51 -21.4670 2.00000 52 -21.4574 2.00000 53 -21.3915 2.00000 54 -21.3882 2.00000 55 -21.3610 2.00000 56 -21.3494 2.00000 57 -21.3276 2.00000 58 -21.3019 2.00000 59 -21.2839 2.00000 60 -21.2701 2.00000 61 -21.2433 2.00000 62 -21.2298 2.00000 63 -18.0148 2.00000 64 -17.9095 2.00000 65 -17.8415 2.00000 66 -17.7842 2.00000 67 -17.7760 2.00000 68 -17.6919 2.00000 69 -17.6789 2.00000 70 -17.3072 2.00000 71 -17.2375 2.00000 72 -17.1512 2.00000 73 -17.1451 2.00000 74 -16.8343 2.00000 75 -16.7885 2.00000 76 -16.7665 2.00000 77 -16.7405 2.00000 78 -16.7265 2.00000 79 -16.7194 2.00000 80 -16.6500 2.00000 81 -16.6490 2.00000 82 -16.5640 2.00000 83 -16.1651 2.00000 84 -16.1579 2.00000 85 -16.0961 2.00000 86 -16.0694 2.00000 87 -16.0601 2.00000 88 -16.0402 2.00000 89 -15.9006 2.00000 90 -15.8844 2.00000 91 -15.8620 2.00000 92 -15.8537 2.00000 93 -15.8426 2.00000 94 -15.8368 2.00000 95 -13.4196 2.00000 96 -13.2627 2.00000 97 -13.1903 2.00000 98 -13.1268 2.00000 99 -13.0625 2.00000 100 -12.9213 2.00000 101 -12.6544 2.00000 102 -12.5582 2.00000 103 -12.4143 2.00000 104 -12.3651 2.00000 105 -12.2435 2.00000 106 -12.2330 2.00000 107 -12.1701 2.00000 108 -12.0360 2.00000 109 -11.8744 2.00000 110 -11.8710 2.00000 111 -11.7439 2.00000 112 -11.6507 2.00000 113 -11.6200 2.00000 114 -11.5291 2.00000 115 -11.5254 2.00000 116 -11.3548 2.00000 117 -11.3240 2.00000 118 -11.2086 2.00000 119 -11.0982 2.00000 120 -11.0600 2.00000 121 -10.9280 2.00000 122 -10.9008 2.00000 123 -10.8911 2.00000 124 -10.8430 2.00000 125 -10.8055 2.00000 126 -10.7999 2.00000 127 -10.7470 2.00000 128 -10.6602 2.00000 129 -10.5891 2.00000 130 -10.5719 2.00000 131 -10.4476 2.00000 132 -10.4337 2.00000 133 -10.3822 2.00000 134 -10.1932 2.00000 135 -10.1788 2.00000 136 -10.0999 2.00000 137 -10.0976 2.00000 138 -10.0654 2.00000 139 -9.9834 2.00000 140 -9.9543 2.00000 141 -9.7215 2.00000 142 -9.6836 2.00000 143 -9.5351 2.00000 144 -9.4342 2.00000 145 -9.4070 2.00000 146 -9.3633 2.00000 147 -9.3035 2.00000 148 -9.2700 2.00000 149 -9.1174 2.00000 150 -9.0411 2.00000 151 -8.9680 2.00000 152 -8.9367 2.00000 153 -8.8879 2.00000 154 -8.6599 2.00000 155 -8.4510 2.00000 156 -8.4021 2.00000 157 -8.3736 2.00000 158 -8.2902 2.00000 159 -8.2082 2.00000 160 -8.1520 2.00000 161 -7.9896 2.00000 162 -7.9831 2.00000 163 -7.9498 2.00000 164 -7.9417 2.00000 165 -7.9080 2.00000 166 -7.8382 2.00000 167 -7.7762 2.00000 168 -7.7678 2.00000 169 -7.7311 2.00000 170 -7.6420 2.00000 171 -7.6303 2.00000 172 -7.5708 2.00000 173 -7.5021 2.00000 174 -7.4837 2.00000 175 -7.4757 2.00000 176 -7.4141 2.00000 177 -7.3959 2.00000 178 -7.2849 2.00000 179 -7.2302 2.00000 180 -7.2144 2.00000 181 -7.1829 2.00000 182 -7.1697 2.00000 183 -7.1213 2.00000 184 -7.0885 2.00000 185 -7.0719 2.00000 186 -7.0453 2.00000 187 -7.0268 2.00000 188 -6.9491 2.00000 189 -6.9457 2.00000 190 -6.8983 2.00000 191 -6.8979 2.00000 192 -6.8255 2.00000 193 -6.8244 2.00000 194 -6.7351 2.00000 195 -6.7301 2.00000 196 -6.7091 2.00000 197 -6.6706 2.00000 198 -6.5571 2.00000 199 -6.4599 2.00000 200 -6.3956 2.00000 201 -6.3441 2.00000 202 -6.3176 2.00000 203 -6.2699 2.00000 204 -6.2358 2.00000 205 -6.2002 2.00000 206 -6.1538 2.00000 207 -6.1234 2.00000 208 -6.0993 2.00000 209 -6.0615 2.00000 210 -6.0453 2.00000 211 -6.0416 2.00000 212 -6.0411 2.00000 213 -6.0272 2.00000 214 -6.0112 2.00000 215 -6.0031 2.00000 216 -5.9925 2.00000 217 -5.9741 2.00000 218 -5.9682 2.00000 219 -5.9436 2.00000 220 -5.9226 2.00000 221 -5.8783 2.00000 222 -5.8594 2.00000 223 -5.8583 2.00000 224 -5.8204 2.00000 225 -5.7969 2.00000 226 -5.7757 2.00000 227 -5.7719 2.00000 228 -5.7648 2.00000 229 -5.7280 2.00000 230 -5.6962 2.00000 231 -5.6762 2.00000 232 -5.6510 2.00000 233 -5.6050 2.00000 234 -5.4868 2.00000 235 -5.4730 2.00000 236 -5.4687 2.00000 237 -5.3815 2.00000 238 -5.3350 2.00000 239 -5.2786 2.00000 240 -5.2701 2.00000 241 -5.1798 2.00000 242 -5.1697 2.00000 243 -5.1655 2.00000 244 -5.1537 2.00000 245 -5.1491 2.00000 246 -5.1164 2.00000 247 -5.1143 2.00000 248 -5.1031 2.00000 249 -5.0789 2.00000 250 -5.0483 2.00000 251 -5.0390 2.00000 252 -5.0138 2.00000 253 -5.0041 2.00000 254 -4.9640 2.00000 255 -4.9054 2.00000 256 -4.9037 2.00000 257 -4.8956 2.00000 258 -4.8753 2.00000 259 -4.8213 2.00000 260 -4.8174 2.00000 261 -4.8001 2.00000 262 -4.7495 2.00000 263 -4.7478 2.00000 264 -4.7133 2.00000 265 -4.6973 2.00000 266 -4.5792 2.00000 267 -4.4766 2.00000 268 -4.3766 2.00000 269 -3.8239 2.00000 270 -3.6673 2.00000 271 -3.6579 2.00000 272 -3.5272 2.00000 273 -3.1246 2.00000 274 -3.0785 2.00000 275 -3.0620 2.00000 276 -3.0468 2.00000 277 -3.0014 2.00000 278 -2.9385 2.00000 279 -2.9355 2.00000 280 -2.9171 2.00000 281 -0.0764 0.00000 282 -0.0433 0.00000 283 0.5436 0.00000 284 0.7102 0.00000 285 0.7407 0.00000 286 0.9003 0.00000 287 0.9377 0.00000 288 1.2220 0.00000 289 1.6011 0.00000 290 1.7048 0.00000 291 1.7203 0.00000 292 1.7719 0.00000 293 1.8592 0.00000 294 1.8809 0.00000 295 1.9652 0.00000 296 2.0671 0.00000 297 2.1107 0.00000 298 2.1389 0.00000 299 2.2202 0.00000 300 2.3444 0.00000 301 2.3735 0.00000 302 2.4216 0.00000 303 2.5084 0.00000 304 2.5370 0.00000 305 2.5884 0.00000 306 2.6369 0.00000 307 2.6800 0.00000 308 2.6815 0.00000 309 2.7621 0.00000 310 2.7897 0.00000 311 2.8263 0.00000 312 2.8896 0.00000 313 2.9061 0.00000 314 2.9909 0.00000 315 3.0237 0.00000 316 3.1005 0.00000 317 3.1612 0.00000 318 3.1616 0.00000 319 3.2126 0.00000 320 3.2180 0.00000 321 3.2371 0.00000 322 3.2653 0.00000 323 3.2688 0.00000 324 3.3512 0.00000 325 3.3760 0.00000 326 3.4083 0.00000 327 3.4413 0.00000 328 3.4647 0.00000 329 3.5352 0.00000 330 3.5686 0.00000 331 3.6056 0.00000 332 3.6491 0.00000 333 3.6707 0.00000 334 3.7214 0.00000 335 3.7441 0.00000 336 3.7525 0.00000 337 3.7697 0.00000 338 3.7953 0.00000 339 3.8016 0.00000 340 3.8079 0.00000 341 3.8657 0.00000 342 3.8938 0.00000 343 3.9056 0.00000 344 3.9190 0.00000 345 3.9591 0.00000 346 4.0359 0.00000 347 4.0420 0.00000 348 4.0765 0.00000 349 4.1003 0.00000 350 4.1186 0.00000 351 4.1492 0.00000 352 4.1652 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.094 -0.000 0.001 -0.001 -0.000 0.001 -0.001 -1.094 -1.336 -0.000 0.003 -0.002 -0.000 0.003 -0.002 -0.000 -0.000 -18.262 -0.000 0.000 -17.962 -0.000 0.000 0.001 0.003 -0.000 -18.266 0.007 -0.000 -17.967 0.007 -0.001 -0.002 0.000 0.007 -18.259 0.000 0.007 -17.959 -0.000 -0.000 -17.962 -0.000 0.000 -17.661 -0.000 0.000 0.001 0.003 -0.000 -17.967 0.007 -0.000 -17.665 0.006 -0.001 -0.002 0.000 0.007 -17.959 0.000 0.006 -17.658 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.000 -0.000 0.002 -0.000 0.000 0.002 -0.000 0.000 -0.003 -0.001 0.000 0.003 0.001 0.000 0.003 0.001 0.006 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.022 0.000 -0.048 0.023 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.197 0.000 -0.225 0.096 0.000 0.192 -0.081 0.000 0.000 -0.008 0.007 0.001 0.000 0.000 3.132 0.000 0.000 -1.122 0.000 0.000 0.058 -0.036 0.000 0.000 0.000 0.047 -0.225 0.000 2.644 0.360 0.000 -0.693 -0.289 0.000 0.000 -0.043 0.007 0.006 -0.022 0.096 0.000 0.360 3.160 0.000 -0.289 -1.130 0.000 0.000 -0.015 -0.025 -0.026 0.000 0.000 -1.122 0.000 0.000 1.124 0.000 0.000 -0.050 0.029 0.000 0.000 0.000 -0.048 0.192 0.000 -0.693 -0.289 0.000 0.751 0.220 0.000 0.000 0.034 -0.005 -0.005 0.023 -0.081 0.000 -0.289 -1.130 0.000 0.220 1.111 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.058 0.000 0.000 -0.050 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.036 0.000 0.000 0.029 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.043 -0.015 0.000 0.034 0.012 0.000 0.000 0.005 -0.001 -0.000 -0.004 0.007 0.000 0.007 -0.025 0.000 -0.005 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.006 -0.026 0.000 -0.005 0.025 0.000 0.000 -0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130449 Edisp (eV): -9.53680 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127584.68043126850.28251************ -0.00000 0.00000 701.96525 Hartree136582.08889136542.51839************ 0.00000 -0.00000 439.43985 E(xc) -2505.51379 -2509.37182 -2506.56669 0.00000 -0.00000 2.12414 Local ************************255006.28032 -0.00000 -0.00000 -1093.92869 n-local -683.08264 -691.73276 -680.72061 0.00000 0.00000 -2.85204 augment 154.22169 169.95478 156.16244 0.00000 -0.00000 -2.50195 Kinetic 10152.96827 10373.22589 10182.01610 -0.00000 -0.00000 -44.58146 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.70117 -11.24256 -8.36093 0.00000 0.00000 0.42586 ------------------------------------------------------------------------------------- Total -5.55037 -6.02551 -3.55248 0.00000 0.00000 0.09096 in kB -2.30734 -2.50486 -1.47680 0.00000 0.00000 0.03781 external pressure = -2.10 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.610E+02 0.547E-11 0.133E+04 0.604E+02 0.409E-13 -.133E+04 0.621E+00 0.000E+00 -.136E+01 -.395E-02 0.271E-11 -.200E-02 -.480E+02 0.116E-11 0.870E+03 0.475E+02 -.246E-13 -.866E+03 0.425E+00 0.000E+00 -.317E+01 0.414E-03 0.171E-11 -.143E-02 0.885E+02 -.633E+02 0.676E+03 -.887E+02 0.629E+02 -.673E+03 0.109E+00 0.334E+00 -.246E+01 0.125E-02 0.301E-02 -.188E-03 0.885E+02 0.633E+02 0.676E+03 -.887E+02 -.629E+02 -.673E+03 0.109E+00 -.334E+00 -.246E+01 0.125E-02 -.301E-02 -.188E-03 -.865E+02 0.270E-11 0.775E+03 0.861E+02 0.448E-15 -.774E+03 0.372E+00 0.000E+00 -.625E+00 0.341E-04 -.332E-11 0.354E-02 -.597E+02 0.343E-11 0.135E+04 0.584E+02 0.444E-14 -.134E+04 0.128E+01 0.000E+00 -.251E+01 -.395E-03 -.174E-11 -.515E-03 -.572E+01 -.476E+02 0.135E+04 0.683E+01 0.480E+02 -.135E+04 -.102E+01 -.404E+00 -.305E+01 0.117E-02 -.241E-02 -.263E-02 -.572E+01 0.476E+02 0.135E+04 0.683E+01 -.480E+02 -.135E+04 -.102E+01 0.404E+00 -.305E+01 0.117E-02 0.241E-02 -.263E-02 -.576E+01 0.215E+02 0.231E+03 0.541E+01 -.209E+02 -.230E+03 0.348E+00 -.652E+00 -.109E+01 -.989E-04 0.112E-02 -.127E-04 -.576E+01 -.215E+02 0.231E+03 0.541E+01 0.209E+02 -.230E+03 0.348E+00 0.652E+00 -.109E+01 -.989E-04 -.112E-02 -.127E-04 -.134E+02 0.639E+01 -.129E+03 0.133E+02 -.581E+01 0.131E+03 0.689E-01 -.582E+00 -.195E+01 -.147E-03 0.797E-03 0.103E-02 -.134E+02 -.639E+01 -.129E+03 0.133E+02 0.581E+01 0.131E+03 0.689E-01 0.582E+00 -.195E+01 -.147E-03 -.797E-03 0.103E-02 0.104E+02 0.181E-12 -.153E+03 -.108E+02 -.175E-13 0.155E+03 0.313E+00 0.000E+00 -.151E+01 0.147E-02 -.610E-12 -.124E-04 0.488E+01 0.198E-11 -.137E+03 -.464E+01 0.469E-14 0.139E+03 -.258E+00 0.000E+00 -.130E+01 -.112E-02 0.450E-12 0.648E-03 -.912E+00 0.181E+02 -.152E+03 0.597E+00 -.180E+02 0.154E+03 0.313E+00 -.606E-01 -.189E+01 0.413E-03 0.115E-02 0.125E-03 -.912E+00 -.181E+02 -.152E+03 0.597E+00 0.180E+02 0.154E+03 0.313E+00 0.606E-01 -.189E+01 0.413E-03 -.115E-02 0.125E-03 0.576E+01 0.269E+02 0.790E+02 -.603E+01 -.289E+02 -.750E+02 0.256E+00 0.199E+01 -.413E+01 0.123E-02 0.741E-02 0.841E-03 0.576E+01 -.269E+02 0.790E+02 -.603E+01 0.289E+02 -.750E+02 0.256E+00 -.199E+01 -.413E+01 0.123E-02 -.741E-02 0.841E-03 -.171E+01 0.129E+02 0.105E+03 0.312E+01 -.135E+02 -.105E+03 -.138E+01 0.574E+00 -.544E+00 -.164E-02 0.135E-02 0.301E-02 -.171E+01 -.129E+02 0.105E+03 0.312E+01 0.135E+02 -.105E+03 -.138E+01 -.574E+00 -.544E+00 -.164E-02 -.135E-02 0.301E-02 0.218E+02 0.423E+02 -.859E+03 -.200E+02 -.428E+02 0.866E+03 -.179E+01 0.548E+00 -.684E+01 0.273E-02 0.355E-02 -.774E-03 0.218E+02 -.423E+02 -.859E+03 -.200E+02 0.428E+02 0.866E+03 -.179E+01 -.548E+00 -.684E+01 0.273E-02 -.355E-02 -.774E-03 -.670E+01 0.152E+02 -.847E+03 0.748E+01 -.139E+02 0.855E+03 -.804E+00 -.132E+01 -.768E+01 -.594E-02 0.805E-03 0.520E-02 -.670E+01 -.152E+02 -.847E+03 0.748E+01 0.139E+02 0.855E+03 -.804E+00 0.132E+01 -.768E+01 -.594E-02 -.805E-03 0.520E-02 0.125E+02 0.525E-11 0.864E+03 -.124E+02 0.160E-13 -.864E+03 -.157E+00 0.000E+00 0.129E+00 -.956E-04 0.107E-11 -.154E-02 -.670E+02 -.321E-11 0.290E+03 0.672E+02 0.453E-14 -.289E+03 -.196E+00 0.000E+00 -.773E+00 -.111E-02 0.181E-11 -.602E-02 -.486E+02 -.544E+02 0.622E+03 0.490E+02 0.547E+02 -.621E+03 -.337E+00 -.245E+00 -.697E+00 0.467E-03 0.229E-02 -.612E-03 -.486E+02 0.544E+02 0.622E+03 0.490E+02 -.547E+02 -.621E+03 -.337E+00 0.245E+00 -.697E+00 0.467E-03 -.229E-02 -.612E-03 0.142E+02 0.191E-11 0.100E+04 -.137E+02 -.800E-14 -.100E+04 -.599E+00 0.000E+00 0.568E+00 0.965E-03 -.182E-11 -.245E-02 0.271E+02 0.143E-12 0.110E+04 -.276E+02 0.399E-14 -.110E+04 0.563E+00 0.000E+00 0.622E+00 0.111E-02 -.130E-11 -.289E-02 0.480E+02 -.350E+02 0.110E+04 -.485E+02 0.353E+02 -.110E+04 0.517E+00 -.399E+00 0.103E+01 -.194E-02 0.276E-02 0.144E-02 0.480E+02 0.350E+02 0.110E+04 -.485E+02 -.353E+02 -.110E+04 0.517E+00 0.399E+00 0.103E+01 -.194E-02 -.276E-02 0.144E-02 -.138E+03 -.148E+03 -.144E+03 0.163E+03 0.177E+03 0.162E+03 -.251E+02 -.295E+02 -.180E+02 -.850E-03 0.228E-01 0.479E-02 -.138E+03 0.148E+03 -.144E+03 0.163E+03 -.177E+03 0.162E+03 -.251E+02 0.295E+02 -.180E+02 -.850E-03 -.228E-01 0.479E-02 -.127E+03 0.247E+03 -.261E+02 0.154E+03 -.283E+03 0.318E+02 -.269E+02 0.360E+02 -.573E+01 0.870E-03 0.414E-02 -.682E-03 -.127E+03 -.247E+03 -.261E+02 0.154E+03 0.283E+03 0.318E+02 -.269E+02 -.360E+02 -.573E+01 0.870E-03 -.414E-02 -.682E-03 0.237E+03 0.608E+02 -.131E+03 -.279E+03 -.671E+02 0.148E+03 0.426E+02 0.630E+01 -.162E+02 0.104E-02 0.118E-01 -.561E-03 0.237E+03 -.608E+02 -.131E+03 -.279E+03 0.671E+02 0.148E+03 0.426E+02 -.630E+01 -.162E+02 0.104E-02 -.118E-01 -.561E-03 -.924E+02 -.199E+03 -.855E+02 0.107E+03 0.237E+03 0.971E+02 -.144E+02 -.380E+02 -.117E+02 0.435E-02 0.749E-02 0.350E-02 -.924E+02 0.199E+03 -.855E+02 0.107E+03 -.237E+03 0.971E+02 -.144E+02 0.380E+02 -.117E+02 0.435E-02 -.749E-02 0.350E-02 -.660E+02 0.215E+03 -.692E+02 0.745E+02 -.255E+03 0.811E+02 -.852E+01 0.398E+02 -.120E+02 0.426E-02 -.837E-02 0.615E-02 -.660E+02 -.215E+03 -.692E+02 0.745E+02 0.255E+03 0.811E+02 -.852E+01 -.398E+02 -.120E+02 0.426E-02 0.837E-02 0.615E-02 0.204E+03 -.310E+02 0.923E+01 -.241E+03 0.421E+02 -.224E+01 0.376E+02 -.111E+02 -.704E+01 -.626E-02 -.286E-02 0.189E-01 0.204E+03 0.310E+02 0.923E+01 -.241E+03 -.421E+02 -.224E+01 0.376E+02 0.111E+02 -.704E+01 -.626E-02 0.286E-02 0.189E-01 0.158E+02 -.201E+02 0.612E+03 -.213E+02 0.307E+02 -.644E+03 0.543E+01 -.105E+02 0.328E+02 0.277E-02 0.173E-01 0.100E-02 0.158E+02 0.201E+02 0.612E+03 -.213E+02 -.307E+02 -.644E+03 0.543E+01 0.105E+02 0.328E+02 0.277E-02 -.173E-01 0.100E-02 -.670E+02 0.191E+02 0.651E+03 0.749E+02 -.182E+02 -.692E+03 -.790E+01 -.922E+00 0.412E+02 0.484E-02 -.659E-02 -.288E-02 -.670E+02 -.191E+02 0.651E+03 0.749E+02 0.182E+02 -.692E+03 -.790E+01 0.922E+00 0.412E+02 0.484E-02 0.659E-02 -.288E-02 0.131E+03 0.970E-12 -.163E+03 -.945E+02 -.142E-13 0.179E+03 -.361E+02 0.000E+00 -.162E+02 0.471E-02 0.208E-11 -.415E-02 -.373E+02 0.462E+02 0.626E+03 0.594E+02 -.286E+02 -.632E+03 -.221E+02 -.176E+02 0.561E+01 -.101E-01 0.397E-02 0.395E-02 -.373E+02 -.462E+02 0.626E+03 0.594E+02 0.286E+02 -.632E+03 -.221E+02 0.176E+02 0.561E+01 -.101E-01 -.397E-02 0.395E-02 -.186E+03 -.113E+03 -.221E+03 0.209E+03 0.111E+03 0.258E+03 -.222E+02 0.233E+01 -.369E+02 0.810E-02 0.635E-02 -.342E-02 -.186E+03 0.113E+03 -.221E+03 0.209E+03 -.111E+03 0.258E+03 -.222E+02 -.233E+01 -.369E+02 0.810E-02 -.635E-02 -.342E-02 -.231E+02 0.156E+03 -.300E+03 -.487E+01 -.148E+03 0.326E+03 0.279E+02 -.807E+01 -.260E+02 -.313E-02 0.111E-01 -.150E-01 -.231E+02 -.156E+03 -.300E+03 -.487E+01 0.148E+03 0.326E+03 0.279E+02 0.807E+01 -.260E+02 -.313E-02 -.111E-01 -.150E-01 0.476E+02 0.673E+02 0.542E+03 -.572E+02 -.424E+02 -.558E+03 0.960E+01 -.250E+02 0.161E+02 0.340E-02 0.490E-02 0.337E-02 0.476E+02 -.673E+02 0.542E+03 -.572E+02 0.424E+02 -.558E+03 0.960E+01 0.250E+02 0.161E+02 0.340E-02 -.490E-02 0.337E-02 0.740E+02 -.250E+03 -.653E+03 -.847E+02 0.285E+03 0.642E+03 0.107E+02 -.348E+02 0.113E+02 -.176E-01 -.578E-02 0.150E-01 0.740E+02 0.250E+03 -.653E+03 -.847E+02 -.285E+03 0.642E+03 0.107E+02 0.348E+02 0.113E+02 -.176E-01 0.578E-02 0.150E-01 0.133E+03 0.288E+03 -.747E+03 -.149E+03 -.321E+03 0.741E+03 0.161E+02 0.335E+02 0.630E+01 0.665E-02 0.100E-01 0.278E-02 0.133E+03 -.288E+03 -.747E+03 -.149E+03 0.321E+03 0.741E+03 0.161E+02 -.335E+02 0.630E+01 0.665E-02 -.100E-01 0.278E-02 -.261E+03 0.205E+02 -.651E+03 0.297E+03 -.154E+02 0.637E+03 -.362E+02 -.516E+01 0.137E+02 -.328E-02 0.151E-01 -.277E-02 -.261E+03 -.205E+02 -.651E+03 0.297E+03 0.154E+02 0.637E+03 -.362E+02 0.516E+01 0.137E+02 -.328E-02 -.151E-01 -.277E-02 0.183E+03 -.198E+03 -.725E+03 -.204E+03 0.226E+03 0.717E+03 0.209E+02 -.279E+02 0.806E+01 0.868E-02 -.115E-02 -.308E-02 0.183E+03 0.198E+03 -.725E+03 -.204E+03 -.226E+03 0.717E+03 0.209E+02 0.279E+02 0.806E+01 0.868E-02 0.115E-02 -.308E-02 0.135E+03 0.220E+03 -.660E+03 -.152E+03 -.247E+03 0.649E+03 0.171E+02 0.263E+02 0.111E+02 -.656E-02 0.490E-02 -.172E-02 0.135E+03 -.220E+03 -.660E+03 -.152E+03 0.247E+03 0.649E+03 0.171E+02 -.263E+02 0.111E+02 -.656E-02 -.490E-02 -.172E-02 -.280E+03 0.520E+02 -.747E+03 0.320E+03 -.592E+02 0.742E+03 -.399E+02 0.721E+01 0.523E+01 -.115E-01 -.163E-03 0.120E-01 -.280E+03 -.520E+02 -.747E+03 0.320E+03 0.592E+02 0.742E+03 -.399E+02 -.721E+01 0.523E+01 -.115E-01 0.163E-03 0.120E-01 -.141E+01 0.481E+02 -.125E+04 0.611E+01 -.472E+02 0.131E+04 -.471E+01 -.903E+00 -.531E+02 0.310E-04 -.255E-02 0.176E-02 -.141E+01 -.481E+02 -.125E+04 0.611E+01 0.472E+02 0.131E+04 -.471E+01 0.903E+00 -.531E+02 0.310E-04 0.255E-02 0.176E-02 0.320E+02 0.226E+02 -.125E+04 -.389E+02 -.239E+02 0.130E+04 0.696E+01 0.134E+01 -.536E+02 -.191E-02 -.350E-02 0.974E-02 0.320E+02 -.226E+02 -.125E+04 -.389E+02 0.239E+02 0.130E+04 0.696E+01 -.134E+01 -.536E+02 -.191E-02 0.350E-02 0.974E-02 -.131E+03 -.892E-12 -.604E+03 0.995E+02 0.360E-14 0.586E+03 0.312E+02 0.000E+00 0.185E+02 0.408E-02 0.214E-11 0.197E-01 0.139E+03 -.992E-12 -.260E+03 -.104E+03 -.186E-13 0.269E+03 -.355E+02 0.000E+00 -.859E+01 0.626E-02 -.259E-11 -.576E-03 -.143E+03 -.355E-13 -.571E+03 0.112E+03 -.195E-13 0.561E+03 0.309E+02 0.000E+00 0.101E+02 0.198E-02 -.108E-11 -.446E-02 -.268E+01 -.668E+02 0.901E+03 -.545E+01 0.992E+02 -.907E+03 0.814E+01 -.324E+02 0.557E+01 0.634E-02 -.418E-02 -.362E-02 -.268E+01 0.668E+02 0.901E+03 -.545E+01 -.992E+02 -.907E+03 0.814E+01 0.324E+02 0.557E+01 0.634E-02 0.418E-02 -.362E-02 0.125E+03 -.128E+03 -.575E+03 -.124E+03 0.127E+03 0.537E+03 -.308E+00 0.964E+00 0.383E+02 -.139E-02 -.307E-02 0.781E-02 0.125E+03 0.128E+03 -.575E+03 -.124E+03 -.127E+03 0.537E+03 -.308E+00 -.964E+00 0.383E+02 -.139E-02 0.307E-02 0.781E-02 0.101E+03 0.169E+03 -.538E+03 -.108E+03 -.170E+03 0.502E+03 0.698E+01 0.111E+01 0.357E+02 0.723E-03 0.261E-02 -.248E-02 0.101E+03 -.169E+03 -.538E+03 -.108E+03 0.170E+03 0.502E+03 0.698E+01 -.111E+01 0.357E+02 0.723E-03 -.261E-02 -.248E-02 0.139E+02 0.368E+01 0.867E+03 0.731E+01 0.600E+01 -.843E+03 -.212E+02 -.966E+01 -.237E+02 0.509E-02 -.791E-02 -.632E-02 0.139E+02 -.368E+01 0.867E+03 0.731E+01 -.600E+01 -.843E+03 -.212E+02 0.966E+01 -.237E+02 0.509E-02 0.791E-02 -.632E-02 0.632E+02 0.193E-11 0.277E+03 -.402E+02 -.444E-14 -.245E+03 -.230E+02 0.000E+00 -.322E+02 0.117E-01 -.183E-11 -.912E-03 -.132E+03 -.287E-13 -.942E+03 0.135E+03 -.375E-14 0.902E+03 -.305E+01 0.000E+00 0.399E+02 0.156E-01 -.444E-12 0.813E-03 0.404E+02 0.336E-13 0.891E+02 -.422E+02 0.369E-14 -.974E+02 0.167E+01 0.000E+00 0.832E+01 0.510E-03 0.358E-12 0.307E-03 0.910E+02 0.254E-12 -.889E+02 -.982E+02 -.866E-14 0.933E+02 0.718E+01 0.000E+00 -.451E+01 0.295E-03 0.455E-12 0.755E-04 0.535E+02 0.102E+02 0.149E+03 -.593E+02 -.104E+02 -.153E+03 0.578E+01 0.175E+00 0.377E+01 -.615E-03 0.339E-04 0.959E-04 0.535E+02 -.102E+02 0.149E+03 -.593E+02 0.104E+02 -.153E+03 0.578E+01 -.175E+00 0.377E+01 -.615E-03 -.339E-04 0.959E-04 -.142E+01 0.535E+02 0.305E+02 0.125E+01 -.588E+02 -.253E+02 0.161E+00 0.526E+01 -.519E+01 -.699E-03 0.554E-04 0.101E-03 -.142E+01 -.535E+02 0.305E+02 0.125E+01 0.588E+02 -.253E+02 0.161E+00 -.526E+01 -.519E+01 -.699E-03 -.554E-04 0.101E-03 -.422E+02 -.670E+01 0.732E+02 0.450E+02 0.505E+01 -.808E+02 -.281E+01 0.170E+01 0.754E+01 0.106E-03 0.938E-03 0.668E-03 -.422E+02 0.670E+01 0.732E+02 0.450E+02 -.505E+01 -.808E+02 -.281E+01 -.170E+01 0.754E+01 0.106E-03 -.938E-03 0.668E-03 0.200E+02 -.445E+02 -.174E+02 -.270E+02 0.478E+02 0.169E+02 0.704E+01 -.338E+01 0.567E+00 -.108E-03 0.112E-02 0.145E-03 0.200E+02 0.445E+02 -.174E+02 -.270E+02 -.478E+02 0.169E+02 0.704E+01 0.338E+01 0.567E+00 -.108E-03 -.112E-02 0.145E-03 -.652E+02 0.261E+02 -.612E+02 0.732E+02 -.250E+02 0.628E+02 -.790E+01 -.115E+01 -.156E+01 0.857E-03 0.935E-03 -.457E-03 -.652E+02 -.261E+02 -.612E+02 0.732E+02 0.250E+02 0.628E+02 -.790E+01 0.115E+01 -.156E+01 0.857E-03 -.935E-03 -.457E-03 -.318E+01 0.531E+02 0.518E+02 0.223E+01 -.572E+02 -.590E+02 0.989E+00 0.402E+01 0.718E+01 -.242E-03 0.975E-03 -.539E-03 -.318E+01 -.531E+02 0.518E+02 0.223E+01 0.572E+02 -.590E+02 0.989E+00 -.402E+01 0.718E+01 -.242E-03 -.975E-03 -.539E-03 0.933E+01 0.885E+02 0.979E+02 -.946E+01 -.964E+02 -.992E+02 0.150E+00 0.786E+01 0.131E+01 0.261E-03 -.190E-03 0.403E-04 0.933E+01 -.885E+02 0.979E+02 -.946E+01 0.964E+02 -.992E+02 0.150E+00 -.786E+01 0.131E+01 0.261E-03 0.190E-03 0.403E-04 -.149E+02 0.302E+01 0.135E+02 0.183E+02 -.189E+01 -.749E+01 -.343E+01 -.116E+01 -.602E+01 -.353E-03 0.374E-03 -.379E-04 -.149E+02 -.302E+01 0.135E+02 0.183E+02 0.189E+01 -.749E+01 -.343E+01 0.116E+01 -.602E+01 -.353E-03 -.374E-03 -.379E-04 -.348E+02 0.202E-12 -.220E+03 0.355E+02 -.311E-14 0.229E+03 -.719E+00 0.000E+00 -.852E+01 -.273E-04 0.177E-12 0.136E-02 -.953E+02 0.372E-12 -.587E+02 0.103E+03 -.462E-15 0.552E+02 -.781E+01 0.000E+00 0.351E+01 0.497E-03 0.399E-12 0.136E-02 0.441E+02 0.225E-12 0.530E+02 -.468E+02 -.128E-14 -.606E+02 0.272E+01 0.000E+00 0.763E+01 0.585E-03 -.416E-12 -.232E-03 -.397E+02 -.235E-12 -.179E+03 0.408E+02 -.500E-14 0.186E+03 -.107E+01 0.000E+00 -.697E+01 0.236E-03 -.113E-12 -.510E-03 0.935E+02 -.195E-12 -.115E+03 -.100E+03 0.185E-14 0.120E+03 0.667E+01 0.000E+00 -.521E+01 0.422E-03 -.450E-12 -.227E-03 -.105E+03 0.407E-13 -.515E+02 0.112E+03 0.345E-14 0.478E+02 -.760E+01 0.000E+00 0.378E+01 -.816E-03 -.258E-12 -.238E-03 -.507E+02 0.220E+02 0.970E+02 0.557E+02 -.243E+02 -.932E+02 -.508E+01 0.236E+01 -.378E+01 0.302E-03 -.451E-03 -.295E-03 -.507E+02 -.220E+02 0.970E+02 0.557E+02 0.243E+02 -.932E+02 -.508E+01 -.236E+01 -.378E+01 0.302E-03 0.451E-03 -.295E-03 0.198E+02 0.487E+02 0.193E+03 -.219E+02 -.548E+02 -.197E+03 0.211E+01 0.609E+01 0.401E+01 0.281E-03 -.332E-03 -.293E-03 0.198E+02 -.487E+02 0.193E+03 -.219E+02 0.548E+02 -.197E+03 0.211E+01 -.609E+01 0.401E+01 0.281E-03 0.332E-03 -.293E-03 0.627E+02 -.186E+02 -.168E+03 -.694E+02 0.168E+02 0.172E+03 0.663E+01 0.183E+01 -.451E+01 -.246E-03 0.250E-03 0.726E-03 0.627E+02 0.186E+02 -.168E+03 -.694E+02 -.168E+02 0.172E+03 0.663E+01 -.183E+01 -.451E+01 -.246E-03 -.250E-03 0.726E-03 -.979E+01 -.460E+02 -.162E+03 0.156E+02 0.494E+02 0.166E+03 -.579E+01 -.337E+01 -.376E+01 0.529E-03 -.233E-04 0.618E-03 -.979E+01 0.460E+02 -.162E+03 0.156E+02 -.494E+02 0.166E+03 -.579E+01 0.337E+01 -.376E+01 0.529E-03 0.233E-04 0.618E-03 0.456E+02 0.165E+02 -.187E+03 -.503E+02 -.139E+02 0.194E+03 0.470E+01 -.264E+01 -.615E+01 0.292E-03 0.331E-03 -.205E-05 0.456E+02 -.165E+02 -.187E+03 -.503E+02 0.139E+02 0.194E+03 0.470E+01 0.264E+01 -.615E+01 0.292E-03 -.331E-03 -.205E-05 -.116E+02 0.505E+02 -.135E+03 0.172E+02 -.537E+02 0.137E+03 -.562E+01 0.319E+01 -.231E+01 0.352E-03 0.494E-03 0.116E-03 -.116E+02 -.505E+02 -.135E+03 0.172E+02 0.537E+02 0.137E+03 -.562E+01 -.319E+01 -.231E+01 0.352E-03 -.494E-03 0.116E-03 0.178E+02 0.691E+02 0.167E+03 -.191E+02 -.766E+02 -.169E+03 0.129E+01 0.754E+01 0.165E+01 0.289E-03 -.497E-03 -.368E-03 0.178E+02 -.691E+02 0.167E+03 -.191E+02 0.766E+02 -.169E+03 0.129E+01 -.754E+01 0.165E+01 0.289E-03 0.497E-03 -.368E-03 0.459E+02 -.375E+02 0.198E+03 -.503E+02 0.423E+02 -.203E+03 0.443E+01 -.488E+01 0.436E+01 -.511E-04 -.353E-03 -.685E-03 0.459E+02 0.375E+02 0.198E+03 -.503E+02 -.423E+02 -.203E+03 0.443E+01 0.488E+01 0.436E+01 -.511E-04 0.353E-03 -.685E-03 -.169E+02 -.910E-12 0.147E+03 0.197E+02 0.111E-15 -.153E+03 -.279E+01 0.000E+00 0.679E+01 0.559E-03 -.296E-12 0.404E-03 0.626E+02 0.531E-13 -.208E+03 -.701E+02 -.246E-14 0.212E+03 0.743E+01 0.000E+00 -.416E+01 0.103E-02 0.301E-13 0.117E-03 0.852E+02 -.312E-12 0.526E+02 -.934E+02 0.105E-14 -.531E+02 0.823E+01 0.000E+00 0.565E+00 -.365E-03 -.223E-12 0.345E-04 -.825E+02 -.131E-12 -.207E+03 0.891E+02 0.155E-14 0.213E+03 -.656E+01 0.000E+00 -.545E+01 0.357E-03 -.973E-13 -.101E-02 ----------------------------------------------------------------------------------------------- 0.668E+02 0.265E-10 0.133E+03 -.512E-12 -.653E-12 0.227E-12 -.669E+02 0.000E+00 -.133E+03 0.308E-01 -.153E-10 0.110E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.93099 8.02780 1.58199 0.002987 0.000000 -0.005039 4.45230 8.02780 4.10320 0.002144 0.000000 -0.004686 5.59468 13.18834 4.54812 -0.002609 -0.000007 0.008463 5.59468 2.86726 4.54812 -0.002609 0.000007 0.008463 0.03863 0.00000 4.19979 -0.005087 0.000000 0.004547 3.42080 0.00000 1.33937 0.001730 0.000000 -0.001407 2.87647 4.95429 2.19518 0.001528 0.000641 -0.008208 2.87647 11.10131 2.19518 0.001528 -0.000641 -0.008208 8.88223 12.18972 3.26336 -0.002267 0.000535 0.007218 8.88223 3.86588 3.26336 -0.002267 -0.000535 0.007218 1.39294 12.18272 7.97420 0.005791 -0.000529 0.010155 1.39294 3.87288 7.97420 0.005791 0.000529 0.010155 8.39975 0.00000 8.23409 -0.002177 0.000000 -0.011100 3.47002 8.02780 7.99719 -0.005938 0.000000 -0.001883 6.14502 11.81008 8.21431 0.008632 0.002420 -0.003331 6.14502 4.24552 8.21431 0.008632 -0.002420 -0.003331 8.52704 13.36352 6.15367 -0.025317 -0.000621 -0.006698 8.52704 2.69208 6.15367 -0.025317 0.000621 -0.006698 3.78728 10.75355 5.96064 0.017988 0.027340 0.011187 3.78728 5.30205 5.96064 0.017988 -0.027340 0.011187 8.52296 13.27932 9.89115 -0.003097 0.011119 0.054244 8.52296 2.77628 9.89115 -0.003097 -0.011119 0.054244 3.55338 10.75918 9.82545 -0.000774 -0.032789 0.006034 3.55338 5.29642 9.82545 -0.000774 0.032789 0.006034 1.37049 8.02780 2.80081 0.005062 0.000000 0.000032 7.54379 8.02780 4.89221 -0.001787 0.000000 0.006151 2.77637 14.11783 3.69052 -0.001316 0.001794 0.002054 2.77637 1.93777 3.69052 -0.001316 -0.001794 0.002054 6.45816 0.00000 1.98258 -0.004658 0.000000 0.009808 0.41856 0.00000 1.01909 -0.000949 0.000000 0.000934 5.69269 5.70430 1.18712 -0.001816 -0.002489 0.001402 5.69269 10.35130 1.18712 -0.001816 0.002489 0.001402 4.73340 11.68905 6.60826 0.001459 -0.016941 -0.006405 4.73340 4.36655 6.60826 0.001459 0.016941 -0.006405 9.48367 12.28159 6.43421 0.002154 0.001626 0.011175 9.48367 3.77401 6.43421 0.002154 -0.001626 0.011175 7.18423 13.07451 6.66048 0.021181 -0.009698 -0.003061 7.18423 2.98109 6.66048 0.021181 0.009698 -0.003061 9.04188 14.68510 6.60932 -0.003248 -0.000384 0.007885 9.04188 1.37050 6.60932 -0.003248 0.000384 0.007885 3.99527 9.36661 6.43303 -0.012605 0.005520 -0.018888 3.99527 6.68899 6.43303 -0.012605 -0.005520 -0.018888 2.37095 11.20086 6.21028 0.010655 -0.002290 -0.013863 2.37095 4.85474 6.21028 0.010655 0.002290 -0.013863 8.41450 13.49561 4.62555 0.008519 -0.007268 -0.005610 8.41450 2.55999 4.62555 0.008519 0.007268 -0.005610 4.03448 10.77477 4.48082 -0.008680 -0.004265 -0.003201 4.03448 5.28083 4.48082 -0.008680 0.004265 -0.003201 1.51302 8.02780 7.09836 -0.003005 0.000000 0.003219 7.79161 10.51561 3.22150 -0.010406 -0.007524 0.004211 7.79161 5.53999 3.22150 -0.010406 0.007524 0.004211 2.09720 14.01566 7.09982 -0.013651 -0.013178 0.002580 2.09720 2.03994 7.09982 -0.013651 0.013178 0.002580 7.27944 10.14744 7.47548 -0.021983 0.016782 0.026386 7.27944 5.90816 7.47548 -0.021983 -0.016782 0.026386 0.80755 10.99952 4.01132 0.002152 -0.000618 0.011280 0.80755 5.05608 4.01132 0.002152 0.000618 0.011280 2.94971 11.99186 9.18720 -0.003627 0.020421 -0.018653 2.94971 4.06374 9.18720 -0.003627 -0.020421 -0.018653 7.74523 12.06782 9.41893 -0.007968 -0.015064 -0.010338 7.74523 3.98778 9.41893 -0.007968 0.015064 -0.010338 0.23957 13.24512 9.19092 0.010777 0.006686 -0.010826 0.23957 2.81048 9.19092 0.010777 -0.006686 -0.010826 7.77153 14.50791 9.37868 0.005376 -0.011890 -0.001047 7.77153 1.54769 9.37868 0.005376 0.011890 -0.001047 2.83936 9.56730 9.15536 0.003378 0.012620 0.006841 2.83936 6.48830 9.15536 0.003378 -0.012620 0.006841 4.98743 10.71672 9.42034 0.003092 -0.002884 -0.003226 4.98743 5.33888 9.42034 0.003092 0.002884 -0.003226 8.64933 13.31429 11.32527 0.000398 0.004380 -0.016805 8.64933 2.74131 11.32527 0.000398 -0.004380 -0.016805 3.36675 10.72374 11.24957 -0.002620 0.008099 -0.002712 3.36675 5.33186 11.24957 -0.002620 -0.008099 -0.002712 5.35628 8.02780 8.74763 -0.020855 0.000000 -0.035887 6.51873 0.00000 7.33256 -0.007369 0.000000 -0.004082 0.75301 0.00000 8.81408 0.006638 0.000000 0.004070 0.59860 2.95681 2.00422 0.002773 -0.003676 0.009535 0.59860 13.09879 2.00422 0.002773 0.003676 0.009535 5.28088 13.63945 8.74874 0.002146 -0.000592 -0.015232 5.28088 2.41615 8.74874 0.002146 0.000592 -0.015232 0.40820 10.38475 8.60394 0.007363 0.001052 -0.005925 0.40820 5.67085 8.60394 0.007363 -0.001052 -0.005925 7.30508 3.10419 2.05375 -0.006897 -0.000694 -0.002057 7.30508 12.95141 2.05375 -0.006897 0.000694 -0.002057 5.35960 0.00000 4.81186 -0.005043 0.000000 -0.002220 1.02686 0.00000 11.39314 -0.010847 0.000000 -0.055278 1.29859 8.02780 6.15329 -0.008936 0.000000 0.014743 0.67549 8.02780 7.59159 -0.002554 0.000000 0.000737 6.94360 10.47287 2.67426 0.013261 -0.007017 -0.008257 6.94360 5.58273 2.67426 0.013261 0.007017 -0.008257 7.75414 9.79615 3.91252 0.007217 -0.001260 -0.013812 7.75414 6.25945 3.91252 0.007217 0.001260 -0.013812 2.40609 13.82213 6.19273 0.002402 0.010069 0.000329 2.40609 2.23347 6.19273 0.002402 -0.010069 0.000329 1.20836 14.43802 6.99213 -0.002011 0.004511 0.001800 1.20836 1.61758 6.99213 -0.002011 -0.004511 0.001800 8.24134 10.27473 7.63663 0.026231 -0.010146 0.019533 8.24134 5.78087 7.63663 0.026231 0.010146 0.019533 7.18618 9.68023 6.62509 0.009780 -0.012080 -0.017065 7.18618 6.37537 6.62509 0.009780 0.012080 -0.017065 0.79453 10.02623 3.85824 0.001169 0.000231 -0.001803 0.79453 6.02937 3.85824 0.001169 -0.000231 -0.001803 1.31212 11.14518 4.87846 -0.005327 -0.002841 -0.015867 1.31212 4.91042 4.87846 -0.005327 0.002841 -0.015867 5.45930 8.02780 9.71284 0.004913 0.000000 0.019915 6.24552 8.02780 8.36470 0.021731 0.000000 -0.017983 6.17404 0.00000 6.41447 0.005913 0.000000 0.014864 0.92241 0.00000 9.80817 -0.011909 0.000000 -0.013616 5.74147 0.00000 7.91583 0.008279 0.000000 -0.005361 1.62210 0.00000 8.38664 -0.005506 0.000000 0.012726 1.35803 2.59494 2.57093 -0.007352 0.007369 -0.005032 1.35803 13.46066 2.57093 -0.007352 -0.007369 -0.005032 0.32520 2.14813 1.48872 -0.000931 -0.002156 -0.000980 0.32520 13.90747 1.48872 -0.000931 0.002156 -0.000980 4.50865 13.43088 9.31548 -0.003341 -0.001223 -0.004884 4.50865 2.62472 9.31548 -0.003341 0.001223 -0.004884 6.01370 14.07137 9.26404 0.000577 -0.001788 0.000206 6.01370 1.98423 9.26404 0.000577 0.001788 0.000206 9.46277 10.69384 9.35882 0.004148 0.003955 0.014435 9.46277 5.36176 9.35882 0.004148 -0.003955 0.014435 1.23651 9.92231 8.96634 0.012071 0.001501 0.002813 1.23651 6.13329 8.96634 0.012071 -0.001501 0.002813 7.12672 2.15612 1.82969 -0.000746 0.007318 0.004330 7.12672 13.89948 1.82969 -0.000746 -0.007318 0.004330 6.74251 3.69674 1.49939 -0.000074 0.003078 0.003797 6.74251 12.35886 1.49939 -0.000074 -0.003078 0.003797 5.71418 0.00000 3.87795 -0.005936 0.000000 -0.005370 0.19426 0.00000 11.89235 -0.051400 0.000000 0.023994 4.38612 0.00000 4.72288 -0.004228 0.000000 -0.001076 1.75578 0.00000 12.02920 0.011666 0.000000 0.041038 ----------------------------------------------------------------------------------- total drift: -0.057964 0.000000 -0.005738 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4559948249 eV energy without entropy= -680.4559948249 energy(sigma->0) = -680.45599482 d Force = 0.4186906E-03[ 0.381E-03, 0.456E-03] d Energy = 0.4354391E-03-0.167E-04 d Force = 0.4388812E+00[ 0.439E+00, 0.438E+00] d Ewald = 0.4388813E+00-0.809E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000435 1 .order -0.000419 -0.000456 -0.000381 (g-gl).g = 0.365E-02 g.g = 0.313E-02 gl.gl = 0.251E-02 g(Force) = 0.313E-02 g(Stress)= 0.000E+00 ortho =-0.164E-04 gamma = 1.45761 trial = 0.14706 opt step = 0.58823 (harmonic = 0.88886) maximal distance =0.00381527 next E = -680.456939 (d E = -0.00138) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5337194E-04 (-0.5051919E-01) number of electron 559.9999983 magnetization augmentation part 34.9581236 magnetization free energy = -0.670919151858E+03 energy without entropy= -0.670919151858E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1020502E-02 (-0.1190666E-02) number of electron 559.9999983 magnetization augmentation part 34.9571452 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9251 0.9251 free energy = -0.670920172360E+03 energy without entropy= -0.670920172360E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.7652017E-04 (-0.2919699E-04) number of electron 559.9999983 magnetization augmentation part 34.9573685 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4440 1.0077 1.8803 free energy = -0.670920095840E+03 energy without entropy= -0.670920095840E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1168571E-04 (-0.2712852E-04) number of electron 559.9999983 magnetization augmentation part 34.9576629 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3401 2.1077 0.9563 0.9563 free energy = -0.670920084154E+03 energy without entropy= -0.670920084154E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.3098357E-05 (-0.5523102E-05) number of electron 559.9999983 magnetization augmentation part 34.9576629 magnetization free energy = -0.670920081056E+03 energy without entropy= -0.670920081056E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0945 2 -39.8319 3 -39.5956 4 -39.5956 5 -39.9245 6 -40.5905 7 -40.4986 8 -40.4986 9 -44.2138 10 -44.2138 11 -42.3925 12 -42.3925 13 -42.3401 14 -42.3686 15 -42.3155 16 -42.3155 17 -99.0733 18 -99.0733 19 -98.7485 20 -98.7485 21 -97.1171 22 -97.1171 23 -97.1913 24 -97.1913 25 -98.1861 26 -98.3735 27 -98.2069 28 -98.2069 29 -98.1044 30 -97.5123 31 -98.1379 32 -98.1379 33 -78.2837 34 -78.2837 35 -78.5283 36 -78.5283 37 -78.5116 38 -78.5116 39 -78.6890 40 -78.6890 41 -78.2924 42 -78.2924 43 -78.4402 44 -78.4402 45 -78.9730 46 -78.9730 47 -78.2793 48 -78.2793 49 -79.3718 50 -80.3038 51 -80.3038 52 -78.9201 53 -78.9201 54 -79.0325 55 -79.0325 56 -79.9932 57 -79.9932 58 -76.9984 59 -76.9984 60 -76.9001 61 -76.9001 62 -76.8412 63 -76.8412 64 -77.0049 65 -77.0049 66 -77.1688 67 -77.1688 68 -76.9053 69 -76.9053 70 -76.2009 71 -76.2009 72 -76.2650 73 -76.2650 74 -78.5410 75 -78.6170 76 -77.9839 77 -80.2181 78 -80.2181 79 -78.1458 80 -78.1458 81 -78.5218 82 -78.5218 83 -80.3649 84 -80.3649 85 -79.5718 86 -77.9727 87 -43.4352 88 -43.1993 89 -43.3089 90 -43.3089 91 -43.5455 92 -43.5455 93 -42.7846 94 -42.7846 95 -42.4251 96 -42.4251 97 -42.4695 98 -42.4695 99 -42.9155 100 -42.9155 101 -43.6379 102 -43.6379 103 -42.6510 104 -42.6510 105 -42.3652 106 -42.5079 107 -42.3289 108 -40.8622 109 -42.5537 110 -42.2743 111 -43.2247 112 -43.2247 113 -43.4085 114 -43.4085 115 -41.7578 116 -41.7578 117 -41.4213 118 -41.4213 119 -42.1347 120 -42.1347 121 -41.3713 122 -41.3713 123 -43.6717 124 -43.6717 125 -43.8018 126 -43.8018 127 -42.9104 128 -41.7708 129 -43.4554 130 -42.0557 E-fermi : -2.6575 XC(G=0): -3.8678 alpha+bet : -3.0568 Fermi energy: -2.6574845663 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7952 2.00000 2 -33.3055 2.00000 3 -33.2214 2.00000 4 -33.2213 2.00000 5 -32.6406 2.00000 6 -32.5596 2.00000 7 -32.3381 2.00000 8 -32.3377 2.00000 9 -27.5008 2.00000 10 -27.4934 2.00000 11 -27.1185 2.00000 12 -27.1111 2.00000 13 -25.5486 2.00000 14 -25.5422 2.00000 15 -25.4644 2.00000 16 -25.4589 2.00000 17 -24.9991 2.00000 18 -24.9972 2.00000 19 -24.7923 2.00000 20 -24.7894 2.00000 21 -24.7585 2.00000 22 -24.7566 2.00000 23 -24.5098 2.00000 24 -24.5081 2.00000 25 -24.2458 2.00000 26 -24.0867 2.00000 27 -23.7426 2.00000 28 -23.7143 2.00000 29 -23.7090 2.00000 30 -23.6940 2.00000 31 -23.3860 2.00000 32 -23.3439 2.00000 33 -23.3314 2.00000 34 -23.3011 2.00000 35 -23.2896 2.00000 36 -23.2671 2.00000 37 -23.1924 2.00000 38 -23.1793 2.00000 39 -23.0848 2.00000 40 -23.0784 2.00000 41 -23.0285 2.00000 42 -22.9708 2.00000 43 -22.9234 2.00000 44 -22.9114 2.00000 45 -22.8616 2.00000 46 -22.7866 2.00000 47 -22.7794 2.00000 48 -22.7542 2.00000 49 -22.7458 2.00000 50 -22.4228 2.00000 51 -21.4675 2.00000 52 -21.4573 2.00000 53 -21.4064 2.00000 54 -21.4008 2.00000 55 -21.3536 2.00000 56 -21.3448 2.00000 57 -21.3210 2.00000 58 -21.2957 2.00000 59 -21.2783 2.00000 60 -21.2669 2.00000 61 -21.2556 2.00000 62 -21.2392 2.00000 63 -18.0086 2.00000 64 -17.9087 2.00000 65 -17.8405 2.00000 66 -17.7906 2.00000 67 -17.7753 2.00000 68 -17.6830 2.00000 69 -17.6691 2.00000 70 -17.3068 2.00000 71 -17.2368 2.00000 72 -17.1816 2.00000 73 -17.1463 2.00000 74 -16.8342 2.00000 75 -16.7884 2.00000 76 -16.7651 2.00000 77 -16.7398 2.00000 78 -16.7248 2.00000 79 -16.7164 2.00000 80 -16.6495 2.00000 81 -16.6480 2.00000 82 -16.5433 2.00000 83 -16.1671 2.00000 84 -16.1580 2.00000 85 -16.0957 2.00000 86 -16.0686 2.00000 87 -16.0591 2.00000 88 -16.0402 2.00000 89 -15.9000 2.00000 90 -15.8825 2.00000 91 -15.8607 2.00000 92 -15.8542 2.00000 93 -15.8408 2.00000 94 -15.8355 2.00000 95 -13.4686 2.00000 96 -13.3130 2.00000 97 -13.1954 2.00000 98 -13.1137 2.00000 99 -12.9993 2.00000 100 -12.8316 2.00000 101 -12.6517 2.00000 102 -12.5520 2.00000 103 -12.4120 2.00000 104 -12.3608 2.00000 105 -12.2352 2.00000 106 -12.2247 2.00000 107 -12.1715 2.00000 108 -12.0367 2.00000 109 -11.8554 2.00000 110 -11.8427 2.00000 111 -11.7277 2.00000 112 -11.6569 2.00000 113 -11.6531 2.00000 114 -11.5994 2.00000 115 -11.5408 2.00000 116 -11.3601 2.00000 117 -11.3141 2.00000 118 -11.1786 2.00000 119 -11.0889 2.00000 120 -11.0221 2.00000 121 -10.9601 2.00000 122 -10.9527 2.00000 123 -10.8845 2.00000 124 -10.8513 2.00000 125 -10.7503 2.00000 126 -10.7480 2.00000 127 -10.7047 2.00000 128 -10.6575 2.00000 129 -10.5959 2.00000 130 -10.5915 2.00000 131 -10.4967 2.00000 132 -10.4335 2.00000 133 -10.3993 2.00000 134 -10.2211 2.00000 135 -10.1855 2.00000 136 -10.1028 2.00000 137 -10.0882 2.00000 138 -10.0587 2.00000 139 -9.9661 2.00000 140 -9.9552 2.00000 141 -9.7002 2.00000 142 -9.6594 2.00000 143 -9.5230 2.00000 144 -9.4251 2.00000 145 -9.3692 2.00000 146 -9.3689 2.00000 147 -9.3528 2.00000 148 -9.2720 2.00000 149 -9.2276 2.00000 150 -8.9707 2.00000 151 -8.9657 2.00000 152 -8.9029 2.00000 153 -8.8891 2.00000 154 -8.6796 2.00000 155 -8.4031 2.00000 156 -8.3664 2.00000 157 -8.3484 2.00000 158 -8.3102 2.00000 159 -8.2160 2.00000 160 -8.1589 2.00000 161 -8.0399 2.00000 162 -8.0040 2.00000 163 -7.9563 2.00000 164 -7.8919 2.00000 165 -7.8874 2.00000 166 -7.8329 2.00000 167 -7.8085 2.00000 168 -7.7725 2.00000 169 -7.7341 2.00000 170 -7.6540 2.00000 171 -7.6469 2.00000 172 -7.5804 2.00000 173 -7.5032 2.00000 174 -7.4583 2.00000 175 -7.4512 2.00000 176 -7.3396 2.00000 177 -7.3246 2.00000 178 -7.2841 2.00000 179 -7.2788 2.00000 180 -7.2465 2.00000 181 -7.2188 2.00000 182 -7.2088 2.00000 183 -7.1769 2.00000 184 -7.1091 2.00000 185 -7.0833 2.00000 186 -7.0689 2.00000 187 -6.9965 2.00000 188 -6.9769 2.00000 189 -6.9312 2.00000 190 -6.9116 2.00000 191 -6.9023 2.00000 192 -6.8403 2.00000 193 -6.7676 2.00000 194 -6.7172 2.00000 195 -6.6981 2.00000 196 -6.6615 2.00000 197 -6.6274 2.00000 198 -6.5564 2.00000 199 -6.4443 2.00000 200 -6.4268 2.00000 201 -6.4169 2.00000 202 -6.3479 2.00000 203 -6.2339 2.00000 204 -6.2333 2.00000 205 -6.2131 2.00000 206 -6.1325 2.00000 207 -6.1304 2.00000 208 -6.0961 2.00000 209 -6.0842 2.00000 210 -6.0721 2.00000 211 -6.0501 2.00000 212 -6.0325 2.00000 213 -6.0254 2.00000 214 -6.0114 2.00000 215 -6.0070 2.00000 216 -5.9836 2.00000 217 -5.9581 2.00000 218 -5.9428 2.00000 219 -5.9288 2.00000 220 -5.8948 2.00000 221 -5.8903 2.00000 222 -5.8796 2.00000 223 -5.8282 2.00000 224 -5.8204 2.00000 225 -5.7934 2.00000 226 -5.7807 2.00000 227 -5.7727 2.00000 228 -5.7322 2.00000 229 -5.7093 2.00000 230 -5.6835 2.00000 231 -5.6576 2.00000 232 -5.6453 2.00000 233 -5.6325 2.00000 234 -5.5289 2.00000 235 -5.5035 2.00000 236 -5.4724 2.00000 237 -5.3911 2.00000 238 -5.3134 2.00000 239 -5.2864 2.00000 240 -5.2573 2.00000 241 -5.2032 2.00000 242 -5.1741 2.00000 243 -5.1468 2.00000 244 -5.1439 2.00000 245 -5.1298 2.00000 246 -5.0982 2.00000 247 -5.0923 2.00000 248 -5.0799 2.00000 249 -5.0586 2.00000 250 -5.0396 2.00000 251 -5.0203 2.00000 252 -5.0132 2.00000 253 -4.9938 2.00000 254 -4.9860 2.00000 255 -4.9615 2.00000 256 -4.9139 2.00000 257 -4.8845 2.00000 258 -4.8363 2.00000 259 -4.8053 2.00000 260 -4.8051 2.00000 261 -4.7882 2.00000 262 -4.7462 2.00000 263 -4.7366 2.00000 264 -4.7081 2.00000 265 -4.6875 2.00000 266 -4.5767 2.00000 267 -4.4795 2.00000 268 -4.3772 2.00000 269 -3.8810 2.00000 270 -3.7089 2.00000 271 -3.6168 2.00000 272 -3.4762 2.00000 273 -3.1226 2.00000 274 -3.0742 2.00000 275 -3.0700 2.00000 276 -3.0413 2.00000 277 -3.0369 2.00000 278 -2.9572 2.00000 279 -2.9249 2.00000 280 -2.9090 2.00000 281 -0.5678 0.00000 282 0.2170 0.00000 283 0.2534 0.00000 284 0.7025 0.00000 285 1.1249 0.00000 286 1.1704 0.00000 287 1.1962 0.00000 288 1.3532 0.00000 289 1.4628 0.00000 290 1.5510 0.00000 291 1.7178 0.00000 292 1.7493 0.00000 293 1.8092 0.00000 294 1.8539 0.00000 295 1.9686 0.00000 296 2.0354 0.00000 297 2.0807 0.00000 298 2.1843 0.00000 299 2.2293 0.00000 300 2.2479 0.00000 301 2.3387 0.00000 302 2.3798 0.00000 303 2.4396 0.00000 304 2.4636 0.00000 305 2.5714 0.00000 306 2.6298 0.00000 307 2.7048 0.00000 308 2.7796 0.00000 309 2.7912 0.00000 310 2.8081 0.00000 311 2.8492 0.00000 312 2.8640 0.00000 313 2.9071 0.00000 314 2.9672 0.00000 315 3.0462 0.00000 316 3.0612 0.00000 317 3.1355 0.00000 318 3.1585 0.00000 319 3.1704 0.00000 320 3.2013 0.00000 321 3.2828 0.00000 322 3.2870 0.00000 323 3.3330 0.00000 324 3.3755 0.00000 325 3.4274 0.00000 326 3.4308 0.00000 327 3.4965 0.00000 328 3.5015 0.00000 329 3.5605 0.00000 330 3.5648 0.00000 331 3.6176 0.00000 332 3.6633 0.00000 333 3.6672 0.00000 334 3.7132 0.00000 335 3.7265 0.00000 336 3.7478 0.00000 337 3.7833 0.00000 338 3.8179 0.00000 339 3.8701 0.00000 340 3.8904 0.00000 341 3.9195 0.00000 342 3.9338 0.00000 343 3.9942 0.00000 344 4.0149 0.00000 345 4.0304 0.00000 346 4.0472 0.00000 347 4.0539 0.00000 348 4.0919 0.00000 349 4.1150 0.00000 350 4.1316 0.00000 351 4.1795 0.00000 352 4.1815 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7952 2.00000 2 -33.3055 2.00000 3 -33.2214 2.00000 4 -33.2213 2.00000 5 -32.6406 2.00000 6 -32.5596 2.00000 7 -32.3381 2.00000 8 -32.3377 2.00000 9 -27.5007 2.00000 10 -27.4933 2.00000 11 -27.1187 2.00000 12 -27.1113 2.00000 13 -25.5476 2.00000 14 -25.5413 2.00000 15 -25.4654 2.00000 16 -25.4599 2.00000 17 -24.9992 2.00000 18 -24.9973 2.00000 19 -24.7923 2.00000 20 -24.7894 2.00000 21 -24.7585 2.00000 22 -24.7567 2.00000 23 -24.5095 2.00000 24 -24.5077 2.00000 25 -24.2458 2.00000 26 -24.0867 2.00000 27 -23.7415 2.00000 28 -23.7132 2.00000 29 -23.7115 2.00000 30 -23.6963 2.00000 31 -23.3852 2.00000 32 -23.3426 2.00000 33 -23.3289 2.00000 34 -23.3018 2.00000 35 -23.2885 2.00000 36 -23.2674 2.00000 37 -23.1926 2.00000 38 -23.1796 2.00000 39 -23.0824 2.00000 40 -23.0771 2.00000 41 -23.0282 2.00000 42 -22.9718 2.00000 43 -22.9261 2.00000 44 -22.9133 2.00000 45 -22.8615 2.00000 46 -22.7860 2.00000 47 -22.7787 2.00000 48 -22.7551 2.00000 49 -22.7466 2.00000 50 -22.4228 2.00000 51 -21.4638 2.00000 52 -21.4539 2.00000 53 -21.3934 2.00000 54 -21.3913 2.00000 55 -21.3619 2.00000 56 -21.3500 2.00000 57 -21.3276 2.00000 58 -21.3017 2.00000 59 -21.2799 2.00000 60 -21.2684 2.00000 61 -21.2558 2.00000 62 -21.2396 2.00000 63 -18.0121 2.00000 64 -17.9087 2.00000 65 -17.8406 2.00000 66 -17.7838 2.00000 67 -17.7758 2.00000 68 -17.6913 2.00000 69 -17.6780 2.00000 70 -17.3062 2.00000 71 -17.2365 2.00000 72 -17.1509 2.00000 73 -17.1442 2.00000 74 -16.8341 2.00000 75 -16.7881 2.00000 76 -16.7651 2.00000 77 -16.7391 2.00000 78 -16.7250 2.00000 79 -16.7180 2.00000 80 -16.6484 2.00000 81 -16.6474 2.00000 82 -16.5639 2.00000 83 -16.1660 2.00000 84 -16.1588 2.00000 85 -16.0959 2.00000 86 -16.0701 2.00000 87 -16.0598 2.00000 88 -16.0402 2.00000 89 -15.8992 2.00000 90 -15.8830 2.00000 91 -15.8606 2.00000 92 -15.8524 2.00000 93 -15.8414 2.00000 94 -15.8356 2.00000 95 -13.4193 2.00000 96 -13.2619 2.00000 97 -13.1857 2.00000 98 -13.1206 2.00000 99 -13.0568 2.00000 100 -12.9152 2.00000 101 -12.6482 2.00000 102 -12.5518 2.00000 103 -12.4089 2.00000 104 -12.3592 2.00000 105 -12.2356 2.00000 106 -12.2238 2.00000 107 -12.1719 2.00000 108 -12.0343 2.00000 109 -11.8752 2.00000 110 -11.8722 2.00000 111 -11.7440 2.00000 112 -11.6515 2.00000 113 -11.6206 2.00000 114 -11.5287 2.00000 115 -11.5251 2.00000 116 -11.3557 2.00000 117 -11.3231 2.00000 118 -11.2020 2.00000 119 -11.0976 2.00000 120 -11.0587 2.00000 121 -10.9261 2.00000 122 -10.9019 2.00000 123 -10.8919 2.00000 124 -10.8415 2.00000 125 -10.8053 2.00000 126 -10.7990 2.00000 127 -10.7472 2.00000 128 -10.6576 2.00000 129 -10.5856 2.00000 130 -10.5691 2.00000 131 -10.4473 2.00000 132 -10.4333 2.00000 133 -10.3802 2.00000 134 -10.1896 2.00000 135 -10.1759 2.00000 136 -10.0968 2.00000 137 -10.0950 2.00000 138 -10.0621 2.00000 139 -9.9798 2.00000 140 -9.9509 2.00000 141 -9.7191 2.00000 142 -9.6810 2.00000 143 -9.5348 2.00000 144 -9.4291 2.00000 145 -9.4071 2.00000 146 -9.3580 2.00000 147 -9.3040 2.00000 148 -9.2698 2.00000 149 -9.1178 2.00000 150 -9.0410 2.00000 151 -8.9694 2.00000 152 -8.9360 2.00000 153 -8.8884 2.00000 154 -8.6550 2.00000 155 -8.4470 2.00000 156 -8.3973 2.00000 157 -8.3737 2.00000 158 -8.2876 2.00000 159 -8.2088 2.00000 160 -8.1537 2.00000 161 -7.9896 2.00000 162 -7.9825 2.00000 163 -7.9493 2.00000 164 -7.9413 2.00000 165 -7.9075 2.00000 166 -7.8368 2.00000 167 -7.7743 2.00000 168 -7.7663 2.00000 169 -7.7298 2.00000 170 -7.6396 2.00000 171 -7.6285 2.00000 172 -7.5680 2.00000 173 -7.5000 2.00000 174 -7.4825 2.00000 175 -7.4743 2.00000 176 -7.4111 2.00000 177 -7.3927 2.00000 178 -7.2830 2.00000 179 -7.2287 2.00000 180 -7.2125 2.00000 181 -7.1803 2.00000 182 -7.1679 2.00000 183 -7.1210 2.00000 184 -7.0852 2.00000 185 -7.0686 2.00000 186 -7.0433 2.00000 187 -7.0241 2.00000 188 -6.9461 2.00000 189 -6.9427 2.00000 190 -6.8946 2.00000 191 -6.8944 2.00000 192 -6.8227 2.00000 193 -6.8220 2.00000 194 -6.7330 2.00000 195 -6.7270 2.00000 196 -6.7062 2.00000 197 -6.6693 2.00000 198 -6.5542 2.00000 199 -6.4608 2.00000 200 -6.3939 2.00000 201 -6.3436 2.00000 202 -6.3151 2.00000 203 -6.2679 2.00000 204 -6.2346 2.00000 205 -6.1983 2.00000 206 -6.1523 2.00000 207 -6.1222 2.00000 208 -6.0972 2.00000 209 -6.0607 2.00000 210 -6.0441 2.00000 211 -6.0408 2.00000 212 -6.0393 2.00000 213 -6.0261 2.00000 214 -6.0107 2.00000 215 -6.0018 2.00000 216 -5.9915 2.00000 217 -5.9730 2.00000 218 -5.9677 2.00000 219 -5.9424 2.00000 220 -5.9219 2.00000 221 -5.8766 2.00000 222 -5.8584 2.00000 223 -5.8578 2.00000 224 -5.8199 2.00000 225 -5.7964 2.00000 226 -5.7752 2.00000 227 -5.7708 2.00000 228 -5.7643 2.00000 229 -5.7265 2.00000 230 -5.6944 2.00000 231 -5.6752 2.00000 232 -5.6495 2.00000 233 -5.6031 2.00000 234 -5.4848 2.00000 235 -5.4725 2.00000 236 -5.4682 2.00000 237 -5.3809 2.00000 238 -5.3340 2.00000 239 -5.2783 2.00000 240 -5.2693 2.00000 241 -5.1801 2.00000 242 -5.1697 2.00000 243 -5.1669 2.00000 244 -5.1542 2.00000 245 -5.1493 2.00000 246 -5.1175 2.00000 247 -5.1163 2.00000 248 -5.1046 2.00000 249 -5.0778 2.00000 250 -5.0503 2.00000 251 -5.0392 2.00000 252 -5.0123 2.00000 253 -5.0054 2.00000 254 -4.9638 2.00000 255 -4.9066 2.00000 256 -4.9040 2.00000 257 -4.8912 2.00000 258 -4.8767 2.00000 259 -4.8249 2.00000 260 -4.8140 2.00000 261 -4.7948 2.00000 262 -4.7468 2.00000 263 -4.7460 2.00000 264 -4.7073 2.00000 265 -4.6959 2.00000 266 -4.5755 2.00000 267 -4.4794 2.00000 268 -4.3795 2.00000 269 -3.8233 2.00000 270 -3.6677 2.00000 271 -3.6572 2.00000 272 -3.5280 2.00000 273 -3.1264 2.00000 274 -3.0834 2.00000 275 -3.0644 2.00000 276 -3.0500 2.00000 277 -3.0067 2.00000 278 -2.9444 2.00000 279 -2.9416 2.00000 280 -2.9227 2.00000 281 -0.0752 0.00000 282 -0.0427 0.00000 283 0.5440 0.00000 284 0.7124 0.00000 285 0.7411 0.00000 286 0.9007 0.00000 287 0.9394 0.00000 288 1.2226 0.00000 289 1.6024 0.00000 290 1.7062 0.00000 291 1.7215 0.00000 292 1.7724 0.00000 293 1.8594 0.00000 294 1.8824 0.00000 295 1.9663 0.00000 296 2.0687 0.00000 297 2.1115 0.00000 298 2.1408 0.00000 299 2.2219 0.00000 300 2.3465 0.00000 301 2.3744 0.00000 302 2.4220 0.00000 303 2.5095 0.00000 304 2.5358 0.00000 305 2.5900 0.00000 306 2.6374 0.00000 307 2.6814 0.00000 308 2.6829 0.00000 309 2.7639 0.00000 310 2.7914 0.00000 311 2.8281 0.00000 312 2.8934 0.00000 313 2.9076 0.00000 314 2.9935 0.00000 315 3.0247 0.00000 316 3.1081 0.00000 317 3.1642 0.00000 318 3.1719 0.00000 319 3.2157 0.00000 320 3.2236 0.00000 321 3.2394 0.00000 322 3.2683 0.00000 323 3.2720 0.00000 324 3.3587 0.00000 325 3.3909 0.00000 326 3.4128 0.00000 327 3.4492 0.00000 328 3.4679 0.00000 329 3.5384 0.00000 330 3.5794 0.00000 331 3.6106 0.00000 332 3.6540 0.00000 333 3.6733 0.00000 334 3.7284 0.00000 335 3.7540 0.00000 336 3.7581 0.00000 337 3.7707 0.00000 338 3.8024 0.00000 339 3.8075 0.00000 340 3.8210 0.00000 341 3.8680 0.00000 342 3.9015 0.00000 343 3.9106 0.00000 344 3.9221 0.00000 345 3.9660 0.00000 346 4.0430 0.00000 347 4.0595 0.00000 348 4.1025 0.00000 349 4.1074 0.00000 350 4.1259 0.00000 351 4.1529 0.00000 352 4.1705 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.094 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.094 -1.336 0.000 0.003 -0.002 0.000 0.003 -0.002 0.000 0.000 -18.261 -0.000 0.000 -17.962 -0.000 0.000 0.001 0.003 -0.000 -18.266 0.007 -0.000 -17.966 0.007 -0.001 -0.002 0.000 0.007 -18.259 0.000 0.007 -17.959 0.000 0.000 -17.962 -0.000 0.000 -17.660 -0.000 0.000 0.001 0.003 -0.000 -17.966 0.007 -0.000 -17.665 0.006 -0.001 -0.002 0.000 0.007 -17.959 0.000 0.006 -17.658 0.000 0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.000 -0.000 0.002 0.000 -0.000 0.002 0.000 -0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.006 0.001 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.022 0.000 -0.048 0.022 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.197 0.000 -0.226 0.095 0.000 0.192 -0.081 0.000 0.000 -0.008 0.007 0.001 0.000 0.000 3.133 0.000 0.000 -1.124 0.000 0.000 0.057 -0.036 0.000 0.000 0.000 0.047 -0.226 0.000 2.643 0.360 0.000 -0.693 -0.289 0.000 0.000 -0.043 0.007 0.006 -0.022 0.095 0.000 0.360 3.159 0.000 -0.289 -1.129 0.000 0.000 -0.014 -0.025 -0.026 0.000 0.000 -1.124 0.000 0.000 1.125 0.000 0.000 -0.050 0.029 0.000 0.000 0.000 -0.048 0.192 0.000 -0.693 -0.289 0.000 0.751 0.220 0.000 0.000 0.034 -0.005 -0.005 0.022 -0.081 0.000 -0.289 -1.129 0.000 0.220 1.110 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.057 0.000 0.000 -0.050 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.036 0.000 0.000 0.029 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.043 -0.014 0.000 0.034 0.012 0.000 0.000 0.005 -0.001 -0.000 -0.004 0.007 0.000 0.007 -0.025 0.000 -0.005 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.006 -0.026 0.000 -0.005 0.025 0.000 0.000 -0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130459 Edisp (eV): -9.53661 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127585.28333126846.47226************ -0.00000 0.00000 703.38834 Hartree136583.67648136541.47898************ 0.00000 -0.00000 440.09310 E(xc) -2505.51985 -2509.38055 -2506.56975 0.00000 0.00000 2.12704 Local ************************255005.52299 -0.00000 -0.00000 -1095.92087 n-local -683.04333 -691.76802 -680.57595 0.00000 -0.00000 -2.82474 augment 154.22957 169.96406 156.16937 -0.00000 0.00000 -2.50754 Kinetic 10153.04887 10373.45002 10181.77361 -0.00000 -0.00000 -44.72037 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.69958 -11.24616 -8.35997 -0.00000 -0.00000 0.42714 ------------------------------------------------------------------------------------- Total -5.59432 -6.12283 -3.37728 0.00000 0.00000 0.06209 in kB -2.32561 -2.54532 -1.40397 0.00000 0.00000 0.02581 external pressure = -2.09 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.609E+02 0.255E-11 0.133E+04 0.604E+02 0.668E-12 -.133E+04 0.615E+00 0.000E+00 -.136E+01 -.500E-03 0.431E-12 -.364E-02 -.480E+02 0.409E-11 0.870E+03 0.476E+02 0.180E-12 -.866E+03 0.428E+00 0.000E+00 -.317E+01 0.103E-02 0.361E-12 -.521E-02 0.885E+02 -.635E+02 0.675E+03 -.887E+02 0.631E+02 -.673E+03 0.110E+00 0.336E+00 -.246E+01 0.187E-04 0.424E-02 0.171E-04 0.885E+02 0.635E+02 0.675E+03 -.887E+02 -.631E+02 -.673E+03 0.110E+00 -.336E+00 -.246E+01 0.187E-04 -.424E-02 0.171E-04 -.864E+02 -.991E-12 0.774E+03 0.860E+02 0.119E-12 -.774E+03 0.370E+00 0.000E+00 -.624E+00 0.371E-03 -.173E-11 0.273E-02 -.596E+02 0.326E-11 0.135E+04 0.583E+02 0.220E-12 -.134E+04 0.128E+01 0.000E+00 -.251E+01 0.325E-03 0.757E-13 -.149E-02 -.564E+01 -.475E+02 0.135E+04 0.675E+01 0.479E+02 -.135E+04 -.102E+01 -.405E+00 -.305E+01 0.167E-02 -.760E-03 -.474E-02 -.564E+01 0.475E+02 0.135E+04 0.675E+01 -.479E+02 -.135E+04 -.102E+01 0.405E+00 -.305E+01 0.167E-02 0.760E-03 -.474E-02 -.577E+01 0.215E+02 0.231E+03 0.543E+01 -.209E+02 -.230E+03 0.351E+00 -.658E+00 -.109E+01 -.207E-03 0.943E-03 -.189E-03 -.577E+01 -.215E+02 0.231E+03 0.543E+01 0.209E+02 -.230E+03 0.351E+00 0.658E+00 -.109E+01 -.207E-03 -.943E-03 -.189E-03 -.134E+02 0.641E+01 -.129E+03 0.133E+02 -.582E+01 0.131E+03 0.638E-01 -.591E+00 -.196E+01 -.369E-03 0.103E-02 0.137E-02 -.134E+02 -.641E+01 -.129E+03 0.133E+02 0.582E+01 0.131E+03 0.638E-01 0.591E+00 -.196E+01 -.369E-03 -.103E-02 0.137E-02 0.104E+02 -.156E-12 -.153E+03 -.108E+02 0.179E-13 0.155E+03 0.298E+00 0.000E+00 -.151E+01 0.104E-02 -.218E-12 0.134E-02 0.494E+01 -.412E-12 -.137E+03 -.469E+01 0.111E-13 0.139E+03 -.265E+00 0.000E+00 -.130E+01 -.486E-03 0.221E-12 0.147E-02 -.825E+00 0.181E+02 -.152E+03 0.516E+00 -.180E+02 0.154E+03 0.295E+00 -.545E-01 -.190E+01 0.704E-03 0.625E-03 0.134E-02 -.825E+00 -.181E+02 -.152E+03 0.516E+00 0.180E+02 0.154E+03 0.295E+00 0.545E-01 -.190E+01 0.704E-03 -.625E-03 0.134E-02 0.578E+01 0.266E+02 0.790E+02 -.604E+01 -.287E+02 -.749E+02 0.255E+00 0.201E+01 -.413E+01 0.775E-03 0.736E-03 0.216E-02 0.578E+01 -.266E+02 0.790E+02 -.604E+01 0.287E+02 -.749E+02 0.255E+00 -.201E+01 -.413E+01 0.775E-03 -.736E-03 0.216E-02 -.153E+01 0.130E+02 0.106E+03 0.295E+01 -.135E+02 -.105E+03 -.139E+01 0.547E+00 -.537E+00 -.129E-02 0.243E-02 -.106E-02 -.153E+01 -.130E+02 0.106E+03 0.295E+01 0.135E+02 -.105E+03 -.139E+01 -.547E+00 -.537E+00 -.129E-02 -.243E-02 -.106E-02 0.219E+02 0.422E+02 -.859E+03 -.202E+02 -.428E+02 0.866E+03 -.180E+01 0.534E+00 -.693E+01 0.227E-02 0.851E-03 0.594E-02 0.219E+02 -.422E+02 -.859E+03 -.202E+02 0.428E+02 0.866E+03 -.180E+01 -.534E+00 -.693E+01 0.227E-02 -.851E-03 0.594E-02 -.673E+01 0.151E+02 -.847E+03 0.752E+01 -.139E+02 0.855E+03 -.796E+00 -.132E+01 -.771E+01 -.145E-02 0.208E-02 0.400E-02 -.673E+01 -.151E+02 -.847E+03 0.752E+01 0.139E+02 0.855E+03 -.796E+00 0.132E+01 -.771E+01 -.145E-02 -.208E-02 0.400E-02 0.125E+02 0.185E-11 0.864E+03 -.124E+02 0.636E-13 -.864E+03 -.154E+00 0.000E+00 0.127E+00 0.116E-02 0.453E-12 -.248E-02 -.670E+02 0.273E-11 0.289E+03 0.671E+02 0.158E-12 -.289E+03 -.196E+00 0.000E+00 -.774E+00 0.235E-03 0.293E-12 0.946E-03 -.486E+02 -.545E+02 0.622E+03 0.490E+02 0.547E+02 -.621E+03 -.341E+00 -.244E+00 -.695E+00 -.813E-03 0.323E-02 0.114E-02 -.486E+02 0.545E+02 0.622E+03 0.490E+02 -.547E+02 -.621E+03 -.341E+00 0.244E+00 -.695E+00 -.813E-03 -.323E-02 0.114E-02 0.141E+02 0.119E-11 0.100E+04 -.136E+02 0.890E-12 -.100E+04 -.602E+00 0.000E+00 0.573E+00 -.631E-03 -.848E-12 0.357E-03 0.271E+02 0.133E-11 0.110E+04 -.276E+02 0.164E-12 -.110E+04 0.562E+00 0.000E+00 0.624E+00 -.111E-03 -.754E-12 0.448E-03 0.479E+02 -.349E+02 0.110E+04 -.485E+02 0.353E+02 -.110E+04 0.519E+00 -.400E+00 0.103E+01 -.148E-03 -.132E-02 -.391E-02 0.479E+02 0.349E+02 0.110E+04 -.485E+02 -.353E+02 -.110E+04 0.519E+00 0.400E+00 0.103E+01 -.148E-03 0.132E-02 -.391E-02 -.138E+03 -.147E+03 -.144E+03 0.164E+03 0.177E+03 0.162E+03 -.252E+02 -.295E+02 -.181E+02 -.251E-02 -.231E-02 -.126E-02 -.138E+03 0.147E+03 -.144E+03 0.164E+03 -.177E+03 0.162E+03 -.252E+02 0.295E+02 -.181E+02 -.251E-02 0.231E-02 -.126E-02 -.127E+03 0.247E+03 -.263E+02 0.154E+03 -.283E+03 0.321E+02 -.269E+02 0.360E+02 -.576E+01 -.769E-03 0.422E-02 0.394E-02 -.127E+03 -.247E+03 -.263E+02 0.154E+03 0.283E+03 0.321E+02 -.269E+02 -.360E+02 -.576E+01 -.769E-03 -.422E-02 0.394E-02 0.237E+03 0.608E+02 -.131E+03 -.279E+03 -.671E+02 0.148E+03 0.426E+02 0.632E+01 -.162E+02 0.255E-02 0.819E-03 0.199E-02 0.237E+03 -.608E+02 -.131E+03 -.279E+03 0.671E+02 0.148E+03 0.426E+02 -.632E+01 -.162E+02 0.255E-02 -.819E-03 0.199E-02 -.923E+02 -.199E+03 -.854E+02 0.107E+03 0.237E+03 0.971E+02 -.144E+02 -.380E+02 -.117E+02 0.228E-02 0.113E-02 0.286E-02 -.923E+02 0.199E+03 -.854E+02 0.107E+03 -.237E+03 0.971E+02 -.144E+02 0.380E+02 -.117E+02 0.228E-02 -.113E-02 0.286E-02 -.658E+02 0.216E+03 -.690E+02 0.743E+02 -.256E+03 0.809E+02 -.853E+01 0.397E+02 -.120E+02 -.180E-02 0.499E-02 -.239E-03 -.658E+02 -.216E+03 -.690E+02 0.743E+02 0.256E+03 0.809E+02 -.853E+01 -.397E+02 -.120E+02 -.180E-02 -.499E-02 -.239E-03 0.204E+03 -.312E+02 0.948E+01 -.241E+03 0.423E+02 -.247E+01 0.376E+02 -.111E+02 -.703E+01 0.251E-02 0.240E-02 0.468E-03 0.204E+03 0.312E+02 0.948E+01 -.241E+03 -.423E+02 -.247E+01 0.376E+02 0.111E+02 -.703E+01 0.251E-02 -.240E-02 0.468E-03 0.159E+02 -.202E+02 0.612E+03 -.213E+02 0.307E+02 -.644E+03 0.544E+01 -.105E+02 0.328E+02 0.228E-03 0.121E-02 0.109E-02 0.159E+02 0.202E+02 0.612E+03 -.213E+02 -.307E+02 -.644E+03 0.544E+01 0.105E+02 0.328E+02 0.228E-03 -.121E-02 0.109E-02 -.671E+02 0.190E+02 0.651E+03 0.750E+02 -.181E+02 -.692E+03 -.790E+01 -.937E+00 0.413E+02 -.683E-03 0.209E-02 0.298E-02 -.671E+02 -.190E+02 0.651E+03 0.750E+02 0.181E+02 -.692E+03 -.790E+01 0.937E+00 0.413E+02 -.683E-03 -.209E-02 0.298E-02 0.131E+03 0.242E-11 -.163E+03 -.945E+02 0.341E-13 0.179E+03 -.361E+02 0.000E+00 -.162E+02 -.166E-02 0.175E-12 0.612E-02 -.372E+02 0.462E+02 0.627E+03 0.593E+02 -.286E+02 -.632E+03 -.221E+02 -.176E+02 0.563E+01 0.762E-03 0.427E-03 -.222E-02 -.372E+02 -.462E+02 0.627E+03 0.593E+02 0.286E+02 -.632E+03 -.221E+02 0.176E+02 0.563E+01 0.762E-03 -.427E-03 -.222E-02 -.186E+03 -.113E+03 -.221E+03 0.209E+03 0.110E+03 0.258E+03 -.222E+02 0.243E+01 -.369E+02 -.476E-02 0.370E-02 0.387E-02 -.186E+03 0.113E+03 -.221E+03 0.209E+03 -.110E+03 0.258E+03 -.222E+02 -.243E+01 -.369E+02 -.476E-02 -.370E-02 0.387E-02 -.231E+02 0.156E+03 -.301E+03 -.484E+01 -.148E+03 0.327E+03 0.280E+02 -.797E+01 -.260E+02 0.328E-02 0.195E-02 0.679E-02 -.231E+02 -.156E+03 -.301E+03 -.484E+01 0.148E+03 0.327E+03 0.280E+02 0.797E+01 -.260E+02 0.328E-02 -.195E-02 0.679E-02 0.476E+02 0.673E+02 0.542E+03 -.572E+02 -.424E+02 -.558E+03 0.962E+01 -.249E+02 0.161E+02 -.901E-03 0.800E-03 -.112E-02 0.476E+02 -.673E+02 0.542E+03 -.572E+02 0.424E+02 -.558E+03 0.962E+01 0.249E+02 0.161E+02 -.901E-03 -.800E-03 -.112E-02 0.739E+02 -.250E+03 -.653E+03 -.845E+02 0.285E+03 0.641E+03 0.106E+02 -.348E+02 0.113E+02 -.217E-02 0.375E-02 0.149E-02 0.739E+02 0.250E+03 -.653E+03 -.845E+02 -.285E+03 0.641E+03 0.106E+02 0.348E+02 0.113E+02 -.217E-02 -.375E-02 0.149E-02 0.133E+03 0.287E+03 -.747E+03 -.149E+03 -.321E+03 0.741E+03 0.161E+02 0.334E+02 0.631E+01 0.184E-02 -.135E-03 0.416E-02 0.133E+03 -.287E+03 -.747E+03 -.149E+03 0.321E+03 0.741E+03 0.161E+02 -.334E+02 0.631E+01 0.184E-02 0.135E-03 0.416E-02 -.260E+03 0.206E+02 -.651E+03 0.296E+03 -.155E+02 0.637E+03 -.361E+02 -.511E+01 0.137E+02 0.255E-02 0.425E-03 0.490E-02 -.260E+03 -.206E+02 -.651E+03 0.296E+03 0.155E+02 0.637E+03 -.361E+02 0.511E+01 0.137E+02 0.255E-02 -.425E-03 0.490E-02 0.183E+03 -.198E+03 -.725E+03 -.203E+03 0.226E+03 0.717E+03 0.209E+02 -.279E+02 0.807E+01 0.335E-02 0.318E-02 0.400E-02 0.183E+03 0.198E+03 -.725E+03 -.203E+03 -.226E+03 0.717E+03 0.209E+02 0.279E+02 0.807E+01 0.335E-02 -.318E-02 0.400E-02 0.135E+03 0.220E+03 -.661E+03 -.152E+03 -.247E+03 0.649E+03 0.171E+02 0.264E+02 0.111E+02 -.230E-02 -.205E-05 0.527E-02 0.135E+03 -.220E+03 -.661E+03 -.152E+03 0.247E+03 0.649E+03 0.171E+02 -.264E+02 0.111E+02 -.230E-02 0.205E-05 0.527E-02 -.280E+03 0.521E+02 -.747E+03 0.320E+03 -.593E+02 0.742E+03 -.398E+02 0.720E+01 0.526E+01 0.196E-02 0.172E-02 0.329E-02 -.280E+03 -.521E+02 -.747E+03 0.320E+03 0.593E+02 0.742E+03 -.398E+02 -.720E+01 0.526E+01 0.196E-02 -.172E-02 0.329E-02 -.147E+01 0.480E+02 -.125E+04 0.619E+01 -.471E+02 0.131E+04 -.474E+01 -.927E+00 -.532E+02 0.282E-02 0.211E-02 0.243E-02 -.147E+01 -.480E+02 -.125E+04 0.619E+01 0.471E+02 0.131E+04 -.474E+01 0.927E+00 -.532E+02 0.282E-02 -.211E-02 0.243E-02 0.321E+02 0.225E+02 -.125E+04 -.391E+02 -.238E+02 0.130E+04 0.699E+01 0.133E+01 -.537E+02 -.286E-02 0.935E-03 0.416E-02 0.321E+02 -.225E+02 -.125E+04 -.391E+02 0.238E+02 0.130E+04 0.699E+01 -.133E+01 -.537E+02 -.286E-02 -.935E-03 0.416E-02 -.131E+03 0.106E-11 -.604E+03 0.994E+02 0.106E-13 0.585E+03 0.312E+02 0.000E+00 0.185E+02 -.168E-02 0.832E-12 -.872E-03 0.139E+03 -.139E-11 -.260E+03 -.104E+03 -.566E-14 0.269E+03 -.355E+02 0.000E+00 -.861E+01 0.249E-02 -.849E-12 0.153E-02 -.143E+03 0.159E-11 -.571E+03 0.112E+03 0.149E-13 0.561E+03 0.308E+02 0.000E+00 0.101E+02 -.162E-02 -.613E-12 0.407E-02 -.268E+01 -.666E+02 0.901E+03 -.545E+01 0.990E+02 -.907E+03 0.816E+01 -.324E+02 0.554E+01 -.936E-03 -.240E-02 -.616E-03 -.268E+01 0.666E+02 0.901E+03 -.545E+01 -.990E+02 -.907E+03 0.816E+01 0.324E+02 0.554E+01 -.936E-03 0.240E-02 -.616E-03 0.125E+03 -.128E+03 -.575E+03 -.124E+03 0.127E+03 0.537E+03 -.301E+00 0.915E+00 0.383E+02 0.166E-02 0.128E-02 0.761E-03 0.125E+03 0.128E+03 -.575E+03 -.124E+03 -.127E+03 0.537E+03 -.301E+00 -.915E+00 0.383E+02 0.166E-02 -.128E-02 0.761E-03 0.101E+03 0.169E+03 -.538E+03 -.108E+03 -.170E+03 0.502E+03 0.700E+01 0.114E+01 0.357E+02 0.374E-03 0.276E-02 0.580E-02 0.101E+03 -.169E+03 -.538E+03 -.108E+03 0.170E+03 0.502E+03 0.700E+01 -.114E+01 0.357E+02 0.374E-03 -.276E-02 0.580E-02 0.139E+02 0.377E+01 0.867E+03 0.728E+01 0.591E+01 -.843E+03 -.212E+02 -.968E+01 -.237E+02 -.178E-02 -.662E-04 -.374E-03 0.139E+02 -.377E+01 0.867E+03 0.728E+01 -.591E+01 -.843E+03 -.212E+02 0.968E+01 -.237E+02 -.178E-02 0.662E-04 -.374E-03 0.631E+02 -.122E-11 0.277E+03 -.400E+02 0.119E-12 -.245E+03 -.230E+02 0.000E+00 -.322E+02 -.346E-02 -.117E-11 0.408E-03 -.133E+03 -.397E-12 -.942E+03 0.136E+03 0.116E-13 0.902E+03 -.309E+01 0.000E+00 0.399E+02 -.840E-02 0.308E-13 0.933E-03 0.404E+02 0.354E-13 0.890E+02 -.421E+02 0.255E-14 -.973E+02 0.167E+01 0.000E+00 0.832E+01 -.114E-03 0.289E-13 0.282E-03 0.910E+02 0.770E-13 -.890E+02 -.982E+02 0.328E-15 0.935E+02 0.718E+01 0.000E+00 -.452E+01 0.942E-04 -.131E-13 0.722E-03 0.535E+02 0.102E+02 0.149E+03 -.592E+02 -.104E+02 -.153E+03 0.577E+01 0.176E+00 0.376E+01 -.175E-03 0.165E-03 -.439E-03 0.535E+02 -.102E+02 0.149E+03 -.592E+02 0.104E+02 -.153E+03 0.577E+01 -.176E+00 0.376E+01 -.175E-03 -.165E-03 -.439E-03 -.141E+01 0.535E+02 0.305E+02 0.123E+01 -.587E+02 -.253E+02 0.162E+00 0.526E+01 -.518E+01 -.617E-04 0.175E-03 -.207E-03 -.141E+01 -.535E+02 0.305E+02 0.123E+01 0.587E+02 -.253E+02 0.162E+00 -.526E+01 -.518E+01 -.617E-04 -.175E-03 -.207E-03 -.423E+02 -.681E+01 0.732E+02 0.451E+02 0.518E+01 -.807E+02 -.281E+01 0.169E+01 0.754E+01 -.267E-03 0.673E-03 0.231E-03 -.423E+02 0.681E+01 0.732E+02 0.451E+02 -.518E+01 -.807E+02 -.281E+01 -.169E+01 0.754E+01 -.267E-03 -.673E-03 0.231E-03 0.199E+02 -.446E+02 -.174E+02 -.270E+02 0.480E+02 0.168E+02 0.704E+01 -.340E+01 0.572E+00 -.203E-04 0.532E-03 0.600E-03 0.199E+02 0.446E+02 -.174E+02 -.270E+02 -.480E+02 0.168E+02 0.704E+01 0.340E+01 0.572E+00 -.203E-04 -.532E-03 0.600E-03 -.652E+02 0.260E+02 -.615E+02 0.732E+02 -.249E+02 0.630E+02 -.790E+01 -.116E+01 -.157E+01 -.121E-03 0.499E-03 0.678E-03 -.652E+02 -.260E+02 -.615E+02 0.732E+02 0.249E+02 0.630E+02 -.790E+01 0.116E+01 -.157E+01 -.121E-03 -.499E-03 0.678E-03 -.320E+01 0.530E+02 0.518E+02 0.225E+01 -.570E+02 -.591E+02 0.987E+00 0.401E+01 0.719E+01 0.168E-03 0.404E-03 0.496E-03 -.320E+01 -.530E+02 0.518E+02 0.225E+01 0.570E+02 -.591E+02 0.987E+00 -.401E+01 0.719E+01 0.168E-03 -.404E-03 0.496E-03 0.930E+01 0.885E+02 0.979E+02 -.943E+01 -.964E+02 -.992E+02 0.147E+00 0.785E+01 0.131E+01 -.710E-05 0.632E-04 -.137E-03 0.930E+01 -.885E+02 0.979E+02 -.943E+01 0.964E+02 -.992E+02 0.147E+00 -.785E+01 0.131E+01 -.710E-05 -.632E-04 -.137E-03 -.148E+02 0.300E+01 0.136E+02 0.183E+02 -.187E+01 -.764E+01 -.343E+01 -.116E+01 -.600E+01 0.510E-04 0.380E-03 0.319E-03 -.148E+02 -.300E+01 0.136E+02 0.183E+02 0.187E+01 -.764E+01 -.343E+01 0.116E+01 -.600E+01 0.510E-04 -.380E-03 0.319E-03 -.348E+02 -.258E-12 -.220E+03 0.356E+02 -.593E-16 0.228E+03 -.724E+00 0.000E+00 -.852E+01 -.124E-03 0.108E-12 0.889E-03 -.952E+02 0.201E-12 -.587E+02 0.103E+03 0.616E-15 0.552E+02 -.779E+01 0.000E+00 0.351E+01 -.323E-03 0.725E-13 0.735E-03 0.441E+02 -.181E-12 0.530E+02 -.468E+02 0.169E-14 -.606E+02 0.271E+01 0.000E+00 0.763E+01 0.121E-03 -.178E-12 -.661E-04 -.395E+02 -.174E-12 -.179E+03 0.406E+02 0.269E-14 0.186E+03 -.105E+01 0.000E+00 -.695E+01 -.474E-03 -.510E-13 0.744E-03 0.935E+02 -.559E-12 -.115E+03 -.100E+03 -.330E-14 0.120E+03 0.666E+01 0.000E+00 -.521E+01 0.112E-03 -.802E-13 0.278E-03 -.105E+03 -.301E-12 -.515E+02 0.112E+03 -.971E-15 0.478E+02 -.760E+01 0.000E+00 0.379E+01 -.409E-03 -.707E-13 0.207E-03 -.506E+02 0.219E+02 0.970E+02 0.557E+02 -.243E+02 -.933E+02 -.507E+01 0.236E+01 -.377E+01 0.816E-04 -.503E-03 -.337E-04 -.506E+02 -.219E+02 0.970E+02 0.557E+02 0.243E+02 -.933E+02 -.507E+01 -.236E+01 -.377E+01 0.816E-04 0.503E-03 -.337E-04 0.198E+02 0.487E+02 0.193E+03 -.218E+02 -.548E+02 -.197E+03 0.211E+01 0.609E+01 0.401E+01 -.351E-04 -.358E-03 -.199E-03 0.198E+02 -.487E+02 0.193E+03 -.218E+02 0.548E+02 -.197E+03 0.211E+01 -.609E+01 0.401E+01 -.351E-04 0.358E-03 -.199E-03 0.627E+02 -.186E+02 -.168E+03 -.694E+02 0.167E+02 0.172E+03 0.663E+01 0.184E+01 -.449E+01 -.220E-03 0.141E-03 0.513E-03 0.627E+02 0.186E+02 -.168E+03 -.694E+02 -.167E+02 0.172E+03 0.663E+01 -.184E+01 -.449E+01 -.220E-03 -.141E-03 0.513E-03 -.981E+01 -.459E+02 -.162E+03 0.156E+02 0.493E+02 0.166E+03 -.580E+01 -.337E+01 -.376E+01 0.483E-03 0.113E-04 0.407E-03 -.981E+01 0.459E+02 -.162E+03 0.156E+02 -.493E+02 0.166E+03 -.580E+01 0.337E+01 -.376E+01 0.483E-03 -.113E-04 0.407E-03 0.456E+02 0.164E+02 -.187E+03 -.503E+02 -.138E+02 0.194E+03 0.470E+01 -.264E+01 -.615E+01 -.101E-03 0.577E-03 0.949E-03 0.456E+02 -.164E+02 -.187E+03 -.503E+02 0.138E+02 0.194E+03 0.470E+01 0.264E+01 -.615E+01 -.101E-03 -.577E-03 0.949E-03 -.116E+02 0.505E+02 -.134E+03 0.172E+02 -.537E+02 0.137E+03 -.562E+01 0.319E+01 -.231E+01 0.950E-05 0.224E-03 0.867E-03 -.116E+02 -.505E+02 -.134E+03 0.172E+02 0.537E+02 0.137E+03 -.562E+01 -.319E+01 -.231E+01 0.950E-05 -.224E-03 0.867E-03 0.177E+02 0.691E+02 0.167E+03 -.191E+02 -.767E+02 -.169E+03 0.129E+01 0.754E+01 0.165E+01 -.451E-04 -.167E-03 -.146E-03 0.177E+02 -.691E+02 0.167E+03 -.191E+02 0.767E+02 -.169E+03 0.129E+01 -.754E+01 0.165E+01 -.451E-04 0.167E-03 -.146E-03 0.459E+02 -.374E+02 0.198E+03 -.503E+02 0.423E+02 -.203E+03 0.443E+01 -.488E+01 0.437E+01 -.193E-04 -.283E-03 -.222E-03 0.459E+02 0.374E+02 0.198E+03 -.503E+02 -.423E+02 -.203E+03 0.443E+01 0.488E+01 0.437E+01 -.193E-04 0.283E-03 -.222E-03 -.169E+02 -.471E-12 0.146E+03 0.197E+02 0.464E-13 -.153E+03 -.279E+01 0.000E+00 0.678E+01 0.168E-04 -.170E-12 -.246E-03 0.626E+02 -.556E-12 -.207E+03 -.701E+02 -.347E-14 0.212E+03 0.742E+01 0.000E+00 -.414E+01 0.281E-03 0.698E-14 -.139E-03 0.852E+02 -.195E-12 0.526E+02 -.935E+02 0.916E-14 -.532E+02 0.824E+01 0.000E+00 0.569E+00 -.230E-03 -.117E-12 0.850E-04 -.824E+02 0.779E-13 -.207E+03 0.889E+02 -.148E-14 0.213E+03 -.655E+01 0.000E+00 -.546E+01 -.569E-03 -.848E-14 0.143E-03 ----------------------------------------------------------------------------------------------- 0.670E+02 0.222E-10 0.133E+03 -.526E-12 0.151E-13 -.227E-11 -.671E+02 0.000E+00 -.134E+03 -.234E-02 0.767E-11 0.139E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.93140 8.02780 1.58209 0.002915 0.000000 -0.004928 4.45272 8.02780 4.10197 0.001912 0.000000 -0.000355 5.59439 13.18867 4.54829 -0.003110 -0.000403 0.009679 5.59439 2.86693 4.54829 -0.003110 0.000403 0.009679 0.03841 0.00000 4.20018 -0.005619 0.000000 0.003616 3.42081 0.00000 1.33931 0.000861 0.000000 -0.000868 2.87670 4.95469 2.19462 -0.000017 -0.000305 -0.006519 2.87670 11.10091 2.19462 -0.000017 0.000305 -0.006519 8.88189 12.18969 3.26364 0.001772 -0.009372 0.000215 8.88189 3.86591 3.26364 0.001772 0.009372 0.000215 1.39361 12.18302 7.97518 -0.000365 -0.001355 -0.000525 1.39361 3.87258 7.97518 -0.000365 0.001355 -0.000525 8.40067 0.00000 8.23400 -0.013357 0.000000 -0.011753 3.46981 8.02780 7.99601 -0.006551 0.000000 -0.003686 6.14671 11.80980 8.21439 -0.003785 0.004262 -0.008753 6.14671 4.24580 8.21439 -0.003785 -0.004262 -0.008753 8.52684 13.36284 6.15350 -0.012466 -0.000750 0.006533 8.52684 2.69276 6.15350 -0.012466 0.000750 0.006533 3.78687 10.75402 5.95965 0.029194 -0.001310 0.021275 3.78687 5.30158 5.95965 0.029194 0.001310 0.021275 8.52286 13.27922 9.89235 -0.000526 -0.000276 -0.029782 8.52286 2.77638 9.89235 -0.000526 0.000276 -0.029782 3.55397 10.75943 9.82503 0.017717 -0.034063 -0.025104 3.55397 5.29617 9.82503 0.017717 0.034063 -0.025104 1.37072 8.02780 2.80074 0.005343 0.000000 -0.000514 7.54380 8.02780 4.89302 -0.002295 0.000000 0.002826 2.77617 14.11791 3.69072 -0.002462 0.001953 0.001506 2.77617 1.93769 3.69072 -0.002462 -0.001953 0.001506 6.45801 0.00000 1.98297 -0.005311 0.000000 0.011262 0.41840 0.00000 1.01962 -0.000268 0.000000 0.000018 5.69289 5.70391 1.18655 -0.000471 -0.001324 0.002077 5.69289 10.35169 1.18655 -0.000471 0.001324 0.002077 4.73386 11.68707 6.60789 0.016700 0.013656 0.004260 4.73386 4.36853 6.60789 0.016700 -0.013656 0.004260 9.48373 12.28148 6.43466 0.005646 -0.002645 0.010046 9.48373 3.77412 6.43466 0.005646 0.002645 0.010046 7.18433 13.07343 6.66055 0.012542 -0.006794 -0.001388 7.18433 2.98217 6.66055 0.012542 0.006794 -0.001388 9.04159 14.68467 6.60910 -0.009348 -0.001267 0.003067 9.04159 1.37093 6.60910 -0.009348 0.001267 0.003067 3.99449 9.36718 6.43225 -0.020107 -0.009204 -0.022272 3.99449 6.68842 6.43225 -0.020107 0.009204 -0.022272 2.37116 11.20167 6.20851 -0.013699 0.009816 0.000751 2.37116 4.85393 6.20851 -0.013699 -0.009816 0.000751 8.41417 13.49418 4.62558 0.007279 0.003974 -0.002855 8.41417 2.56142 4.62558 0.007279 -0.003974 -0.002855 4.03404 10.77561 4.48049 -0.001766 -0.005998 -0.036554 4.03404 5.27999 4.48049 -0.001766 0.005998 -0.036554 1.51237 8.02780 7.09896 0.008304 0.000000 -0.000262 7.79235 10.51499 3.22091 -0.029183 -0.018988 -0.000003 7.79235 5.54061 3.22091 -0.029183 0.018988 -0.000003 2.09621 14.01538 7.10030 -0.004348 -0.009490 -0.005136 2.09621 2.04022 7.10030 -0.004348 0.009490 -0.005136 7.28003 10.14624 7.47706 -0.029028 0.018059 0.026430 7.28003 5.90936 7.47706 -0.029028 -0.018059 0.026430 0.80729 10.99911 4.01103 0.010610 -0.006427 0.024695 0.80729 5.05649 4.01103 0.010610 0.006427 0.024695 2.95145 11.99248 9.18577 -0.007047 0.011920 -0.012604 2.95145 4.06312 9.18577 -0.007047 -0.011920 -0.012604 7.74508 12.06729 9.41930 0.005507 0.004697 0.008562 7.74508 3.98831 9.41930 0.005507 -0.004697 0.008562 0.23986 13.24381 9.19170 -0.012045 0.017350 0.004653 0.23986 2.81179 9.19170 -0.012045 -0.017350 0.004653 7.77130 14.50801 9.37917 0.019377 -0.026934 0.004757 7.77130 1.54759 9.37917 0.019377 0.026934 0.004757 2.83987 9.56702 9.15583 0.001751 0.020708 0.002562 2.83987 6.48858 9.15583 0.001751 -0.020708 0.002562 4.98819 10.71685 9.41956 -0.007678 -0.008063 0.008780 4.98819 5.33875 9.41956 -0.007678 0.008063 0.008780 8.64959 13.31467 11.32544 0.000420 0.003683 0.036201 8.64959 2.74093 11.32544 0.000420 -0.003683 0.036201 3.36671 10.72434 11.24867 -0.002348 0.012402 0.018010 3.36671 5.33126 11.24867 -0.002348 -0.012402 0.018010 5.35566 8.02780 8.74593 0.008099 0.000000 -0.038581 6.51852 0.00000 7.33260 -0.003199 0.000000 0.005056 0.75293 0.00000 8.81460 0.004753 0.000000 0.008988 0.59804 2.95686 2.00457 0.011404 -0.014472 0.010073 0.59804 13.09874 2.00457 0.011404 0.014472 0.010073 5.28095 13.63991 8.74794 -0.000456 -0.008939 -0.021976 5.28095 2.41569 8.74794 -0.000456 0.008939 -0.021976 0.40855 10.38470 8.60457 0.013986 0.000144 -0.009365 0.40855 5.67090 8.60457 0.013986 -0.000144 -0.009365 7.30441 3.10472 2.05444 -0.008168 -0.005970 -0.004042 7.30441 12.95088 2.05444 -0.008168 0.005970 -0.004042 5.35857 0.00000 4.81193 0.018501 0.000000 -0.012530 1.02506 0.00000 11.39308 -0.028874 0.000000 -0.025397 1.29823 8.02780 6.15373 -0.014712 0.000000 0.023687 0.67570 8.02780 7.59348 -0.008362 0.000000 -0.005548 6.94377 10.47199 2.67355 0.028880 -0.004062 0.001035 6.94377 5.58361 2.67355 0.028880 0.004062 0.001035 7.75473 9.79541 3.91222 0.008387 0.006637 -0.020308 7.75473 6.26019 3.91222 0.008387 -0.006637 -0.020308 2.40578 13.82327 6.19304 0.002148 0.008204 0.005158 2.40578 2.23233 6.19304 0.002148 -0.008204 0.005158 1.20816 14.43905 6.99216 -0.007118 0.001053 0.003947 1.20816 1.61655 6.99216 -0.007118 -0.001053 0.003947 8.24160 10.27418 7.63949 0.029755 -0.013781 0.014061 8.24160 5.78142 7.63949 0.029755 0.013781 0.014061 7.18709 9.68079 6.62561 0.014820 -0.011002 -0.013913 7.18709 6.37481 6.62561 0.014820 0.011002 -0.013913 0.79469 10.02554 3.85793 0.001231 0.012699 0.000857 0.79469 6.03006 3.85793 0.001231 -0.012699 0.000857 1.31252 11.14533 4.87842 -0.013272 -0.007799 -0.031108 1.31252 4.91027 4.87842 -0.013272 0.007799 -0.031108 5.45929 8.02780 9.71115 0.002671 0.000000 0.016808 6.24547 8.02780 8.36292 -0.002843 0.000000 -0.009933 6.17416 0.00000 6.41453 0.001908 0.000000 0.012139 0.92090 0.00000 9.80939 -0.003296 0.000000 -0.028730 5.74123 0.00000 7.91598 0.011428 0.000000 -0.009017 1.62196 0.00000 8.38689 -0.007328 0.000000 0.022558 1.35803 2.59511 2.57126 -0.016833 0.011470 -0.010768 1.35803 13.46049 2.57126 -0.016833 -0.011470 -0.010768 0.32514 2.14797 1.48876 0.000388 0.003658 0.003864 0.32514 13.90763 1.48876 0.000388 -0.003658 0.003864 4.50819 13.43032 9.31383 0.004267 0.001383 -0.005079 4.50819 2.62528 9.31383 0.004267 -0.001383 -0.005079 6.01418 14.07098 9.26326 -0.002820 0.001130 0.005507 6.01418 1.98462 9.26326 -0.002820 -0.001130 0.005507 9.46362 10.69420 9.35952 0.003234 0.004453 0.018521 9.46362 5.36140 9.35952 0.003234 -0.004453 0.018521 1.23739 9.92253 8.96646 0.008197 0.000981 0.004081 1.23739 6.13307 8.96646 0.008197 -0.000981 0.004081 7.12630 2.15669 1.83003 0.000594 0.007188 0.005735 7.12630 13.89891 1.83003 0.000594 -0.007188 0.005735 6.74202 3.69687 1.49952 -0.000174 0.006718 0.004191 6.74202 12.35873 1.49952 -0.000174 -0.006718 0.004191 5.71331 0.00000 3.87779 -0.008638 0.000000 0.004206 0.19135 0.00000 11.89172 -0.023936 0.000000 0.008253 4.38555 0.00000 4.72267 -0.025163 0.000000 -0.001546 1.75336 0.00000 12.03040 -0.001272 0.000000 0.028160 ----------------------------------------------------------------------------------- total drift: -0.054452 0.000000 -0.010220 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4566938515 eV energy without entropy= -680.4566938515 energy(sigma->0) = -680.45669385 d Force = 0.7000417E-03[ 0.257E-03, 0.114E-02] d Energy = 0.6990267E-03 0.102E-05 d Force = 0.1323961E+01[ 0.133E+01, 0.132E+01] d Ewald = 0.1323960E+01 0.124E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.2804896E-05 (-0.4272469E-02) number of electron 559.9999983 magnetization augmentation part 34.9577216 magnetization free energy = -0.670920081350E+03 energy without entropy= -0.670920081350E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.9138868E-04 (-0.1046169E-03) number of electron 559.9999983 magnetization augmentation part 34.9574137 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9230 0.9230 free energy = -0.670920172738E+03 energy without entropy= -0.670920172738E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.6736875E-05 (-0.2420355E-05) number of electron 559.9999983 magnetization augmentation part 34.9574137 magnetization free energy = -0.670920166001E+03 energy without entropy= -0.670920166001E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0940 2 -39.8315 3 -39.5950 4 -39.5950 5 -39.9246 6 -40.5904 7 -40.4979 8 -40.4979 9 -44.2123 10 -44.2123 11 -42.3920 12 -42.3920 13 -42.3406 14 -42.3676 15 -42.3146 16 -42.3146 17 -99.0731 18 -99.0731 19 -98.7477 20 -98.7477 21 -97.1178 22 -97.1178 23 -97.1912 24 -97.1912 25 -98.1856 26 -98.3725 27 -98.2065 28 -98.2065 29 -98.1039 30 -97.5120 31 -98.1377 32 -98.1377 33 -78.2820 34 -78.2820 35 -78.5276 36 -78.5276 37 -78.5119 38 -78.5119 39 -78.6879 40 -78.6879 41 -78.2895 42 -78.2895 43 -78.4400 44 -78.4400 45 -78.9733 46 -78.9733 47 -78.2790 48 -78.2790 49 -79.3707 50 -80.3023 51 -80.3023 52 -78.9200 53 -78.9200 54 -79.0321 55 -79.0321 56 -79.9910 57 -79.9910 58 -76.9990 59 -76.9990 60 -76.9002 61 -76.9002 62 -76.8403 63 -76.8403 64 -77.0047 65 -77.0047 66 -77.1682 67 -77.1682 68 -76.9050 69 -76.9050 70 -76.2045 71 -76.2045 72 -76.2657 73 -76.2657 74 -78.5404 75 -78.6159 76 -77.9841 77 -80.2170 78 -80.2170 79 -78.1445 80 -78.1445 81 -78.5212 82 -78.5212 83 -80.3646 84 -80.3646 85 -79.5712 86 -77.9743 87 -43.4336 88 -43.1992 89 -43.3059 90 -43.3059 91 -43.5431 92 -43.5431 93 -42.7838 94 -42.7838 95 -42.4259 96 -42.4259 97 -42.4691 98 -42.4691 99 -42.9138 100 -42.9138 101 -43.6353 102 -43.6353 103 -42.6470 104 -42.6470 105 -42.3628 106 -42.5047 107 -42.3288 108 -40.8617 109 -42.5525 110 -42.2744 111 -43.2225 112 -43.2225 113 -43.4070 114 -43.4070 115 -41.7557 116 -41.7557 117 -41.4204 118 -41.4204 119 -42.1350 120 -42.1350 121 -41.3707 122 -41.3707 123 -43.6711 124 -43.6711 125 -43.8015 126 -43.8015 127 -42.9088 128 -41.7707 129 -43.4571 130 -42.0549 E-fermi : -2.6574 XC(G=0): -3.8702 alpha+bet : -3.0568 Fermi energy: -2.6573884154 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7947 2.00000 2 -33.3053 2.00000 3 -33.2206 2.00000 4 -33.2206 2.00000 5 -32.6407 2.00000 6 -32.5591 2.00000 7 -32.3375 2.00000 8 -32.3371 2.00000 9 -27.5008 2.00000 10 -27.4934 2.00000 11 -27.1197 2.00000 12 -27.1123 2.00000 13 -25.5484 2.00000 14 -25.5420 2.00000 15 -25.4644 2.00000 16 -25.4589 2.00000 17 -24.9980 2.00000 18 -24.9961 2.00000 19 -24.7904 2.00000 20 -24.7875 2.00000 21 -24.7570 2.00000 22 -24.7551 2.00000 23 -24.5068 2.00000 24 -24.5050 2.00000 25 -24.2457 2.00000 26 -24.0854 2.00000 27 -23.7425 2.00000 28 -23.7142 2.00000 29 -23.7082 2.00000 30 -23.6934 2.00000 31 -23.3851 2.00000 32 -23.3438 2.00000 33 -23.3313 2.00000 34 -23.3006 2.00000 35 -23.2889 2.00000 36 -23.2654 2.00000 37 -23.1929 2.00000 38 -23.1797 2.00000 39 -23.0844 2.00000 40 -23.0780 2.00000 41 -23.0268 2.00000 42 -22.9696 2.00000 43 -22.9245 2.00000 44 -22.9122 2.00000 45 -22.8617 2.00000 46 -22.7870 2.00000 47 -22.7796 2.00000 48 -22.7528 2.00000 49 -22.7443 2.00000 50 -22.4225 2.00000 51 -21.4665 2.00000 52 -21.4563 2.00000 53 -21.4064 2.00000 54 -21.4013 2.00000 55 -21.3542 2.00000 56 -21.3453 2.00000 57 -21.3208 2.00000 58 -21.2957 2.00000 59 -21.2771 2.00000 60 -21.2664 2.00000 61 -21.2586 2.00000 62 -21.2412 2.00000 63 -18.0075 2.00000 64 -17.9083 2.00000 65 -17.8401 2.00000 66 -17.7902 2.00000 67 -17.7750 2.00000 68 -17.6826 2.00000 69 -17.6687 2.00000 70 -17.3063 2.00000 71 -17.2363 2.00000 72 -17.1814 2.00000 73 -17.1458 2.00000 74 -16.8339 2.00000 75 -16.7881 2.00000 76 -16.7645 2.00000 77 -16.7392 2.00000 78 -16.7241 2.00000 79 -16.7158 2.00000 80 -16.6488 2.00000 81 -16.6473 2.00000 82 -16.5431 2.00000 83 -16.1672 2.00000 84 -16.1580 2.00000 85 -16.0952 2.00000 86 -16.0686 2.00000 87 -16.0586 2.00000 88 -16.0397 2.00000 89 -15.8994 2.00000 90 -15.8819 2.00000 91 -15.8601 2.00000 92 -15.8536 2.00000 93 -15.8402 2.00000 94 -15.8349 2.00000 95 -13.4681 2.00000 96 -13.3126 2.00000 97 -13.1938 2.00000 98 -13.1122 2.00000 99 -12.9976 2.00000 100 -12.8302 2.00000 101 -12.6498 2.00000 102 -12.5500 2.00000 103 -12.4102 2.00000 104 -12.3589 2.00000 105 -12.2328 2.00000 106 -12.2220 2.00000 107 -12.1719 2.00000 108 -12.0362 2.00000 109 -11.8558 2.00000 110 -11.8429 2.00000 111 -11.7276 2.00000 112 -11.6569 2.00000 113 -11.6532 2.00000 114 -11.5993 2.00000 115 -11.5406 2.00000 116 -11.3603 2.00000 117 -11.3139 2.00000 118 -11.1766 2.00000 119 -11.0885 2.00000 120 -11.0217 2.00000 121 -10.9598 2.00000 122 -10.9527 2.00000 123 -10.8840 2.00000 124 -10.8522 2.00000 125 -10.7499 2.00000 126 -10.7477 2.00000 127 -10.7041 2.00000 128 -10.6574 2.00000 129 -10.5950 2.00000 130 -10.5905 2.00000 131 -10.4961 2.00000 132 -10.4336 2.00000 133 -10.3989 2.00000 134 -10.2204 2.00000 135 -10.1847 2.00000 136 -10.1019 2.00000 137 -10.0873 2.00000 138 -10.0577 2.00000 139 -9.9651 2.00000 140 -9.9543 2.00000 141 -9.6996 2.00000 142 -9.6587 2.00000 143 -9.5228 2.00000 144 -9.4237 2.00000 145 -9.3692 2.00000 146 -9.3689 2.00000 147 -9.3514 2.00000 148 -9.2719 2.00000 149 -9.2275 2.00000 150 -8.9701 2.00000 151 -8.9660 2.00000 152 -8.9033 2.00000 153 -8.8895 2.00000 154 -8.6779 2.00000 155 -8.4027 2.00000 156 -8.3658 2.00000 157 -8.3471 2.00000 158 -8.3097 2.00000 159 -8.2160 2.00000 160 -8.1592 2.00000 161 -8.0395 2.00000 162 -8.0039 2.00000 163 -7.9559 2.00000 164 -7.8917 2.00000 165 -7.8871 2.00000 166 -7.8324 2.00000 167 -7.8080 2.00000 168 -7.7721 2.00000 169 -7.7337 2.00000 170 -7.6531 2.00000 171 -7.6462 2.00000 172 -7.5796 2.00000 173 -7.5026 2.00000 174 -7.4577 2.00000 175 -7.4505 2.00000 176 -7.3392 2.00000 177 -7.3240 2.00000 178 -7.2834 2.00000 179 -7.2777 2.00000 180 -7.2457 2.00000 181 -7.2183 2.00000 182 -7.2082 2.00000 183 -7.1763 2.00000 184 -7.1086 2.00000 185 -7.0826 2.00000 186 -7.0680 2.00000 187 -6.9959 2.00000 188 -6.9766 2.00000 189 -6.9304 2.00000 190 -6.9107 2.00000 191 -6.9015 2.00000 192 -6.8393 2.00000 193 -6.7669 2.00000 194 -6.7163 2.00000 195 -6.6975 2.00000 196 -6.6611 2.00000 197 -6.6270 2.00000 198 -6.5558 2.00000 199 -6.4445 2.00000 200 -6.4268 2.00000 201 -6.4165 2.00000 202 -6.3470 2.00000 203 -6.2332 2.00000 204 -6.2327 2.00000 205 -6.2124 2.00000 206 -6.1320 2.00000 207 -6.1299 2.00000 208 -6.0956 2.00000 209 -6.0836 2.00000 210 -6.0716 2.00000 211 -6.0494 2.00000 212 -6.0321 2.00000 213 -6.0247 2.00000 214 -6.0108 2.00000 215 -6.0065 2.00000 216 -5.9831 2.00000 217 -5.9578 2.00000 218 -5.9423 2.00000 219 -5.9281 2.00000 220 -5.8945 2.00000 221 -5.8899 2.00000 222 -5.8790 2.00000 223 -5.8279 2.00000 224 -5.8201 2.00000 225 -5.7930 2.00000 226 -5.7804 2.00000 227 -5.7724 2.00000 228 -5.7317 2.00000 229 -5.7086 2.00000 230 -5.6829 2.00000 231 -5.6571 2.00000 232 -5.6448 2.00000 233 -5.6324 2.00000 234 -5.5283 2.00000 235 -5.5031 2.00000 236 -5.4721 2.00000 237 -5.3907 2.00000 238 -5.3129 2.00000 239 -5.2863 2.00000 240 -5.2571 2.00000 241 -5.2032 2.00000 242 -5.1740 2.00000 243 -5.1468 2.00000 244 -5.1436 2.00000 245 -5.1300 2.00000 246 -5.0987 2.00000 247 -5.0932 2.00000 248 -5.0799 2.00000 249 -5.0587 2.00000 250 -5.0401 2.00000 251 -5.0201 2.00000 252 -5.0128 2.00000 253 -4.9944 2.00000 254 -4.9862 2.00000 255 -4.9611 2.00000 256 -4.9141 2.00000 257 -4.8833 2.00000 258 -4.8361 2.00000 259 -4.8050 2.00000 260 -4.8039 2.00000 261 -4.7880 2.00000 262 -4.7453 2.00000 263 -4.7371 2.00000 264 -4.7067 2.00000 265 -4.6865 2.00000 266 -4.5757 2.00000 267 -4.4802 2.00000 268 -4.3781 2.00000 269 -3.8809 2.00000 270 -3.7088 2.00000 271 -3.6169 2.00000 272 -3.4763 2.00000 273 -3.1229 2.00000 274 -3.0753 2.00000 275 -3.0708 2.00000 276 -3.0418 2.00000 277 -3.0388 2.00000 278 -2.9590 2.00000 279 -2.9264 2.00000 280 -2.9105 2.00000 281 -0.5673 0.00000 282 0.2174 0.00000 283 0.2539 0.00000 284 0.7032 0.00000 285 1.1254 0.00000 286 1.1711 0.00000 287 1.1967 0.00000 288 1.3536 0.00000 289 1.4631 0.00000 290 1.5517 0.00000 291 1.7182 0.00000 292 1.7498 0.00000 293 1.8097 0.00000 294 1.8543 0.00000 295 1.9689 0.00000 296 2.0352 0.00000 297 2.0812 0.00000 298 2.1845 0.00000 299 2.2296 0.00000 300 2.2483 0.00000 301 2.3394 0.00000 302 2.3800 0.00000 303 2.4400 0.00000 304 2.4638 0.00000 305 2.5718 0.00000 306 2.6304 0.00000 307 2.7047 0.00000 308 2.7799 0.00000 309 2.7903 0.00000 310 2.8083 0.00000 311 2.8498 0.00000 312 2.8641 0.00000 313 2.9070 0.00000 314 2.9674 0.00000 315 3.0465 0.00000 316 3.0609 0.00000 317 3.1358 0.00000 318 3.1591 0.00000 319 3.1710 0.00000 320 3.2015 0.00000 321 3.2829 0.00000 322 3.2872 0.00000 323 3.3335 0.00000 324 3.3760 0.00000 325 3.4279 0.00000 326 3.4306 0.00000 327 3.4971 0.00000 328 3.5015 0.00000 329 3.5602 0.00000 330 3.5644 0.00000 331 3.6172 0.00000 332 3.6639 0.00000 333 3.6672 0.00000 334 3.7134 0.00000 335 3.7263 0.00000 336 3.7480 0.00000 337 3.7823 0.00000 338 3.8182 0.00000 339 3.8708 0.00000 340 3.8903 0.00000 341 3.9196 0.00000 342 3.9341 0.00000 343 3.9939 0.00000 344 4.0152 0.00000 345 4.0304 0.00000 346 4.0477 0.00000 347 4.0523 0.00000 348 4.0911 0.00000 349 4.1144 0.00000 350 4.1302 0.00000 351 4.1797 0.00000 352 4.1815 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7947 2.00000 2 -33.3053 2.00000 3 -33.2206 2.00000 4 -33.2206 2.00000 5 -32.6407 2.00000 6 -32.5591 2.00000 7 -32.3375 2.00000 8 -32.3371 2.00000 9 -27.5007 2.00000 10 -27.4933 2.00000 11 -27.1199 2.00000 12 -27.1125 2.00000 13 -25.5474 2.00000 14 -25.5411 2.00000 15 -25.4654 2.00000 16 -25.4599 2.00000 17 -24.9981 2.00000 18 -24.9962 2.00000 19 -24.7904 2.00000 20 -24.7875 2.00000 21 -24.7570 2.00000 22 -24.7552 2.00000 23 -24.5064 2.00000 24 -24.5046 2.00000 25 -24.2457 2.00000 26 -24.0854 2.00000 27 -23.7415 2.00000 28 -23.7131 2.00000 29 -23.7108 2.00000 30 -23.6957 2.00000 31 -23.3843 2.00000 32 -23.3425 2.00000 33 -23.3288 2.00000 34 -23.3013 2.00000 35 -23.2879 2.00000 36 -23.2657 2.00000 37 -23.1930 2.00000 38 -23.1799 2.00000 39 -23.0820 2.00000 40 -23.0766 2.00000 41 -23.0265 2.00000 42 -22.9707 2.00000 43 -22.9273 2.00000 44 -22.9140 2.00000 45 -22.8616 2.00000 46 -22.7865 2.00000 47 -22.7790 2.00000 48 -22.7537 2.00000 49 -22.7451 2.00000 50 -22.4225 2.00000 51 -21.4629 2.00000 52 -21.4529 2.00000 53 -21.3939 2.00000 54 -21.3920 2.00000 55 -21.3620 2.00000 56 -21.3500 2.00000 57 -21.3273 2.00000 58 -21.3014 2.00000 59 -21.2786 2.00000 60 -21.2681 2.00000 61 -21.2593 2.00000 62 -21.2418 2.00000 63 -18.0110 2.00000 64 -17.9083 2.00000 65 -17.8402 2.00000 66 -17.7835 2.00000 67 -17.7755 2.00000 68 -17.6909 2.00000 69 -17.6775 2.00000 70 -17.3057 2.00000 71 -17.2360 2.00000 72 -17.1506 2.00000 73 -17.1437 2.00000 74 -16.8339 2.00000 75 -16.7878 2.00000 76 -16.7644 2.00000 77 -16.7385 2.00000 78 -16.7243 2.00000 79 -16.7174 2.00000 80 -16.6477 2.00000 81 -16.6467 2.00000 82 -16.5638 2.00000 83 -16.1662 2.00000 84 -16.1589 2.00000 85 -16.0953 2.00000 86 -16.0701 2.00000 87 -16.0593 2.00000 88 -16.0397 2.00000 89 -15.8986 2.00000 90 -15.8824 2.00000 91 -15.8600 2.00000 92 -15.8518 2.00000 93 -15.8408 2.00000 94 -15.8350 2.00000 95 -13.4191 2.00000 96 -13.2617 2.00000 97 -13.1842 2.00000 98 -13.1188 2.00000 99 -13.0551 2.00000 100 -12.9134 2.00000 101 -12.6463 2.00000 102 -12.5498 2.00000 103 -12.4072 2.00000 104 -12.3573 2.00000 105 -12.2333 2.00000 106 -12.2210 2.00000 107 -12.1722 2.00000 108 -12.0338 2.00000 109 -11.8755 2.00000 110 -11.8726 2.00000 111 -11.7439 2.00000 112 -11.6516 2.00000 113 -11.6207 2.00000 114 -11.5286 2.00000 115 -11.5249 2.00000 116 -11.3560 2.00000 117 -11.3228 2.00000 118 -11.2001 2.00000 119 -11.0974 2.00000 120 -11.0583 2.00000 121 -10.9254 2.00000 122 -10.9022 2.00000 123 -10.8921 2.00000 124 -10.8411 2.00000 125 -10.8051 2.00000 126 -10.7989 2.00000 127 -10.7473 2.00000 128 -10.6569 2.00000 129 -10.5846 2.00000 130 -10.5684 2.00000 131 -10.4473 2.00000 132 -10.4329 2.00000 133 -10.3798 2.00000 134 -10.1887 2.00000 135 -10.1751 2.00000 136 -10.0960 2.00000 137 -10.0943 2.00000 138 -10.0611 2.00000 139 -9.9788 2.00000 140 -9.9500 2.00000 141 -9.7184 2.00000 142 -9.6803 2.00000 143 -9.5345 2.00000 144 -9.4276 2.00000 145 -9.4071 2.00000 146 -9.3565 2.00000 147 -9.3040 2.00000 148 -9.2698 2.00000 149 -9.1178 2.00000 150 -9.0410 2.00000 151 -8.9697 2.00000 152 -8.9358 2.00000 153 -8.8886 2.00000 154 -8.6534 2.00000 155 -8.4460 2.00000 156 -8.3960 2.00000 157 -8.3737 2.00000 158 -8.2872 2.00000 159 -8.2089 2.00000 160 -8.1540 2.00000 161 -7.9895 2.00000 162 -7.9822 2.00000 163 -7.9490 2.00000 164 -7.9410 2.00000 165 -7.9072 2.00000 166 -7.8362 2.00000 167 -7.7737 2.00000 168 -7.7657 2.00000 169 -7.7293 2.00000 170 -7.6387 2.00000 171 -7.6278 2.00000 172 -7.5671 2.00000 173 -7.4994 2.00000 174 -7.4820 2.00000 175 -7.4738 2.00000 176 -7.4102 2.00000 177 -7.3918 2.00000 178 -7.2824 2.00000 179 -7.2282 2.00000 180 -7.2120 2.00000 181 -7.1796 2.00000 182 -7.1675 2.00000 183 -7.1209 2.00000 184 -7.0843 2.00000 185 -7.0677 2.00000 186 -7.0428 2.00000 187 -7.0233 2.00000 188 -6.9452 2.00000 189 -6.9418 2.00000 190 -6.8936 2.00000 191 -6.8934 2.00000 192 -6.8222 2.00000 193 -6.8210 2.00000 194 -6.7324 2.00000 195 -6.7262 2.00000 196 -6.7055 2.00000 197 -6.6689 2.00000 198 -6.5534 2.00000 199 -6.4611 2.00000 200 -6.3933 2.00000 201 -6.3434 2.00000 202 -6.3142 2.00000 203 -6.2675 2.00000 204 -6.2341 2.00000 205 -6.1976 2.00000 206 -6.1519 2.00000 207 -6.1217 2.00000 208 -6.0963 2.00000 209 -6.0603 2.00000 210 -6.0436 2.00000 211 -6.0403 2.00000 212 -6.0386 2.00000 213 -6.0256 2.00000 214 -6.0103 2.00000 215 -6.0013 2.00000 216 -5.9910 2.00000 217 -5.9725 2.00000 218 -5.9673 2.00000 219 -5.9418 2.00000 220 -5.9215 2.00000 221 -5.8761 2.00000 222 -5.8579 2.00000 223 -5.8574 2.00000 224 -5.8196 2.00000 225 -5.7961 2.00000 226 -5.7749 2.00000 227 -5.7704 2.00000 228 -5.7639 2.00000 229 -5.7258 2.00000 230 -5.6940 2.00000 231 -5.6748 2.00000 232 -5.6489 2.00000 233 -5.6026 2.00000 234 -5.4841 2.00000 235 -5.4723 2.00000 236 -5.4679 2.00000 237 -5.3806 2.00000 238 -5.3336 2.00000 239 -5.2780 2.00000 240 -5.2691 2.00000 241 -5.1800 2.00000 242 -5.1695 2.00000 243 -5.1672 2.00000 244 -5.1543 2.00000 245 -5.1492 2.00000 246 -5.1178 2.00000 247 -5.1168 2.00000 248 -5.1048 2.00000 249 -5.0775 2.00000 250 -5.0509 2.00000 251 -5.0392 2.00000 252 -5.0119 2.00000 253 -5.0058 2.00000 254 -4.9637 2.00000 255 -4.9070 2.00000 256 -4.9040 2.00000 257 -4.8900 2.00000 258 -4.8771 2.00000 259 -4.8259 2.00000 260 -4.8130 2.00000 261 -4.7933 2.00000 262 -4.7465 2.00000 263 -4.7450 2.00000 264 -4.7057 2.00000 265 -4.6954 2.00000 266 -4.5745 2.00000 267 -4.4801 2.00000 268 -4.3805 2.00000 269 -3.8232 2.00000 270 -3.6678 2.00000 271 -3.6571 2.00000 272 -3.5281 2.00000 273 -3.1268 2.00000 274 -3.0847 2.00000 275 -3.0650 2.00000 276 -3.0507 2.00000 277 -3.0081 2.00000 278 -2.9460 2.00000 279 -2.9433 2.00000 280 -2.9242 2.00000 281 -0.0746 0.00000 282 -0.0423 0.00000 283 0.5444 0.00000 284 0.7131 0.00000 285 0.7416 0.00000 286 0.9011 0.00000 287 0.9401 0.00000 288 1.2229 0.00000 289 1.6030 0.00000 290 1.7068 0.00000 291 1.7222 0.00000 292 1.7727 0.00000 293 1.8596 0.00000 294 1.8831 0.00000 295 1.9666 0.00000 296 2.0694 0.00000 297 2.1117 0.00000 298 2.1414 0.00000 299 2.2223 0.00000 300 2.3469 0.00000 301 2.3749 0.00000 302 2.4221 0.00000 303 2.5099 0.00000 304 2.5354 0.00000 305 2.5905 0.00000 306 2.6372 0.00000 307 2.6819 0.00000 308 2.6834 0.00000 309 2.7644 0.00000 310 2.7912 0.00000 311 2.8286 0.00000 312 2.8935 0.00000 313 2.9083 0.00000 314 2.9934 0.00000 315 3.0250 0.00000 316 3.1072 0.00000 317 3.1649 0.00000 318 3.1722 0.00000 319 3.2156 0.00000 320 3.2241 0.00000 321 3.2393 0.00000 322 3.2688 0.00000 323 3.2722 0.00000 324 3.3588 0.00000 325 3.3898 0.00000 326 3.4132 0.00000 327 3.4494 0.00000 328 3.4685 0.00000 329 3.5385 0.00000 330 3.5798 0.00000 331 3.6104 0.00000 332 3.6534 0.00000 333 3.6737 0.00000 334 3.7283 0.00000 335 3.7537 0.00000 336 3.7570 0.00000 337 3.7710 0.00000 338 3.8032 0.00000 339 3.8075 0.00000 340 3.8204 0.00000 341 3.8682 0.00000 342 3.8980 0.00000 343 3.9115 0.00000 344 3.9212 0.00000 345 3.9663 0.00000 346 4.0433 0.00000 347 4.0573 0.00000 348 4.0998 0.00000 349 4.1078 0.00000 350 4.1253 0.00000 351 4.1538 0.00000 352 4.1711 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.094 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.094 -1.336 0.000 0.003 -0.002 0.000 0.003 -0.002 0.000 0.000 -18.261 -0.000 0.000 -17.962 -0.000 0.000 0.001 0.003 -0.000 -18.266 0.007 -0.000 -17.966 0.007 -0.001 -0.002 0.000 0.007 -18.258 0.000 0.007 -17.959 0.000 0.000 -17.962 -0.000 0.000 -17.660 -0.000 0.000 0.001 0.003 -0.000 -17.966 0.007 -0.000 -17.665 0.006 -0.001 -0.002 0.000 0.007 -17.959 0.000 0.006 -17.658 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.000 -0.000 0.002 0.000 0.000 0.002 0.000 0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.006 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.022 0.000 -0.048 0.022 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.197 0.000 -0.226 0.095 0.000 0.192 -0.080 0.000 0.000 -0.008 0.007 0.001 0.000 0.000 3.133 0.000 0.000 -1.124 0.000 0.000 0.057 -0.036 0.000 0.000 0.000 0.047 -0.226 0.000 2.643 0.360 0.000 -0.693 -0.289 0.000 0.000 -0.043 0.007 0.006 -0.022 0.095 0.000 0.360 3.159 0.000 -0.289 -1.129 0.000 0.000 -0.014 -0.025 -0.026 0.000 0.000 -1.124 0.000 0.000 1.125 0.000 0.000 -0.050 0.029 0.000 0.000 0.000 -0.048 0.192 0.000 -0.693 -0.289 0.000 0.751 0.220 0.000 0.000 0.034 -0.005 -0.005 0.022 -0.080 0.000 -0.289 -1.129 0.000 0.220 1.110 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.057 0.000 0.000 -0.050 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.036 0.000 0.000 0.029 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.043 -0.014 0.000 0.034 0.012 0.000 0.000 0.005 -0.001 -0.000 -0.004 0.007 0.000 0.007 -0.025 0.000 -0.005 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.006 -0.026 0.000 -0.005 0.025 0.000 0.000 -0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130459 Edisp (eV): -9.53656 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127585.45622126845.36401************ 0.00000 0.00000 703.80179 Hartree136584.22925136541.21803************ 0.00000 -0.00000 440.28219 E(xc) -2505.52164 -2509.38331 -2506.57100 -0.00000 0.00000 2.12803 Local ************************255005.36091 -0.00000 0.00000 -1096.50061 n-local -683.02606 -691.76962 -680.52450 0.00000 0.00000 -2.81418 augment 154.23053 169.96628 156.17013 0.00000 0.00000 -2.50893 Kinetic 10153.07186 10373.52373 10181.70867 -0.00000 -0.00000 -44.75860 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.69911 -11.24719 -8.35969 -0.00000 -0.00000 0.42752 ------------------------------------------------------------------------------------- Total -5.61036 -6.12531 -3.32016 0.00000 0.00000 0.05722 in kB -2.33228 -2.54635 -1.38022 0.00000 0.00000 0.02379 external pressure = -2.09 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.609E+02 0.187E-11 0.133E+04 0.603E+02 -.370E-14 -.133E+04 0.614E+00 0.000E+00 -.136E+01 -.358E-02 -.510E-12 -.349E-02 -.480E+02 0.108E-11 0.870E+03 0.476E+02 -.114E-13 -.866E+03 0.429E+00 0.000E+00 -.317E+01 0.827E-03 -.139E-11 -.257E-02 0.885E+02 -.635E+02 0.675E+03 -.886E+02 0.631E+02 -.673E+03 0.110E+00 0.338E+00 -.245E+01 0.170E-02 0.379E-02 -.605E-03 0.885E+02 0.635E+02 0.675E+03 -.886E+02 -.631E+02 -.673E+03 0.110E+00 -.338E+00 -.245E+01 0.170E-02 -.379E-02 -.605E-03 -.863E+02 -.517E-12 0.774E+03 0.859E+02 -.604E-13 -.774E+03 0.369E+00 0.000E+00 -.623E+00 -.473E-03 0.325E-11 0.220E-02 -.596E+02 0.136E-11 0.135E+04 0.583E+02 0.533E-14 -.134E+04 0.128E+01 0.000E+00 -.251E+01 -.527E-04 -.304E-12 -.175E-02 -.561E+01 -.475E+02 0.135E+04 0.673E+01 0.479E+02 -.135E+04 -.102E+01 -.405E+00 -.305E+01 0.113E-02 -.284E-02 -.411E-02 -.561E+01 0.475E+02 0.135E+04 0.673E+01 -.479E+02 -.135E+04 -.102E+01 0.405E+00 -.305E+01 0.113E-02 0.284E-02 -.411E-02 -.577E+01 0.215E+02 0.231E+03 0.543E+01 -.209E+02 -.230E+03 0.352E+00 -.660E+00 -.110E+01 -.210E-03 0.117E-02 -.258E-03 -.577E+01 -.215E+02 0.231E+03 0.543E+01 0.209E+02 -.230E+03 0.352E+00 0.660E+00 -.110E+01 -.210E-03 -.117E-02 -.258E-03 -.134E+02 0.642E+01 -.129E+03 0.133E+02 -.583E+01 0.131E+03 0.626E-01 -.593E+00 -.197E+01 -.323E-03 0.792E-03 0.172E-02 -.134E+02 -.642E+01 -.129E+03 0.133E+02 0.583E+01 0.131E+03 0.626E-01 0.593E+00 -.197E+01 -.323E-03 -.792E-03 0.172E-02 0.104E+02 0.244E-12 -.153E+03 -.108E+02 0.985E-14 0.155E+03 0.293E+00 0.000E+00 -.151E+01 0.115E-02 -.419E-12 0.102E-02 0.496E+01 0.889E-12 -.137E+03 -.470E+01 0.195E-13 0.138E+03 -.267E+00 0.000E+00 -.130E+01 -.111E-02 0.124E-12 0.152E-02 -.800E+00 0.181E+02 -.152E+03 0.492E+00 -.180E+02 0.154E+03 0.289E+00 -.528E-01 -.191E+01 0.556E-03 0.121E-02 0.922E-03 -.800E+00 -.181E+02 -.152E+03 0.492E+00 0.180E+02 0.154E+03 0.289E+00 0.528E-01 -.191E+01 0.556E-03 -.121E-02 0.922E-03 0.579E+01 0.266E+02 0.790E+02 -.604E+01 -.286E+02 -.749E+02 0.253E+00 0.202E+01 -.413E+01 0.453E-03 0.662E-02 0.136E-02 0.579E+01 -.266E+02 0.790E+02 -.604E+01 0.286E+02 -.749E+02 0.253E+00 -.202E+01 -.413E+01 0.453E-03 -.662E-02 0.136E-02 -.147E+01 0.130E+02 0.106E+03 0.291E+01 -.136E+02 -.105E+03 -.139E+01 0.540E+00 -.538E+00 -.126E-02 0.200E-02 0.308E-02 -.147E+01 -.130E+02 0.106E+03 0.291E+01 0.136E+02 -.105E+03 -.139E+01 -.540E+00 -.538E+00 -.126E-02 -.200E-02 0.308E-02 0.220E+02 0.422E+02 -.859E+03 -.202E+02 -.427E+02 0.866E+03 -.180E+01 0.529E+00 -.696E+01 0.232E-02 0.377E-02 0.421E-02 0.220E+02 -.422E+02 -.859E+03 -.202E+02 0.427E+02 0.866E+03 -.180E+01 -.529E+00 -.696E+01 0.232E-02 -.377E-02 0.421E-02 -.674E+01 0.151E+02 -.847E+03 0.753E+01 -.138E+02 0.855E+03 -.789E+00 -.131E+01 -.773E+01 -.537E-02 0.438E-03 0.758E-02 -.674E+01 -.151E+02 -.847E+03 0.753E+01 0.138E+02 0.855E+03 -.789E+00 0.131E+01 -.773E+01 -.537E-02 -.438E-03 0.758E-02 0.125E+02 -.126E-11 0.864E+03 -.124E+02 0.711E-14 -.864E+03 -.156E+00 0.000E+00 0.127E+00 -.431E-03 -.250E-12 -.252E-02 -.670E+02 0.625E-11 0.289E+03 0.671E+02 0.343E-13 -.289E+03 -.195E+00 0.000E+00 -.782E+00 -.561E-03 -.256E-12 -.526E-02 -.485E+02 -.545E+02 0.622E+03 0.489E+02 0.548E+02 -.621E+03 -.339E+00 -.244E+00 -.697E+00 0.494E-03 0.257E-02 -.117E-02 -.485E+02 0.545E+02 0.622E+03 0.489E+02 -.548E+02 -.621E+03 -.339E+00 0.244E+00 -.697E+00 0.494E-03 -.257E-02 -.117E-02 0.141E+02 -.219E-11 0.100E+04 -.135E+02 -.293E-13 -.100E+04 -.601E+00 0.000E+00 0.570E+00 0.831E-03 0.109E-12 -.257E-02 0.271E+02 0.226E-11 0.110E+04 -.276E+02 -.115E-13 -.110E+04 0.563E+00 0.000E+00 0.620E+00 0.770E-03 0.164E-11 -.315E-02 0.479E+02 -.349E+02 0.110E+04 -.485E+02 0.353E+02 -.110E+04 0.518E+00 -.396E+00 0.103E+01 -.139E-02 0.201E-02 -.220E-03 0.479E+02 0.349E+02 0.110E+04 -.485E+02 -.353E+02 -.110E+04 0.518E+00 0.396E+00 0.103E+01 -.139E-02 -.201E-02 -.220E-03 -.139E+03 -.147E+03 -.144E+03 0.164E+03 0.177E+03 0.162E+03 -.253E+02 -.295E+02 -.181E+02 -.976E-04 0.192E-01 0.479E-02 -.139E+03 0.147E+03 -.144E+03 0.164E+03 -.177E+03 0.162E+03 -.253E+02 0.295E+02 -.181E+02 -.976E-04 -.192E-01 0.479E-02 -.128E+03 0.247E+03 -.264E+02 0.154E+03 -.283E+03 0.322E+02 -.269E+02 0.360E+02 -.577E+01 0.794E-04 0.413E-02 0.613E-03 -.128E+03 -.247E+03 -.264E+02 0.154E+03 0.283E+03 0.322E+02 -.269E+02 -.360E+02 -.577E+01 0.794E-04 -.413E-02 0.613E-03 0.237E+03 0.608E+02 -.132E+03 -.279E+03 -.672E+02 0.148E+03 0.426E+02 0.632E+01 -.162E+02 0.105E-02 0.101E-01 0.537E-03 0.237E+03 -.608E+02 -.132E+03 -.279E+03 0.672E+02 0.148E+03 0.426E+02 -.632E+01 -.162E+02 0.105E-02 -.101E-01 0.537E-03 -.923E+02 -.199E+03 -.854E+02 0.107E+03 0.237E+03 0.971E+02 -.144E+02 -.380E+02 -.117E+02 0.300E-02 0.631E-02 0.387E-02 -.923E+02 0.199E+03 -.854E+02 0.107E+03 -.237E+03 0.971E+02 -.144E+02 0.380E+02 -.117E+02 0.300E-02 -.631E-02 0.387E-02 -.657E+02 0.216E+03 -.690E+02 0.743E+02 -.256E+03 0.809E+02 -.853E+01 0.397E+02 -.120E+02 0.310E-02 -.628E-02 0.617E-02 -.657E+02 -.216E+03 -.690E+02 0.743E+02 0.256E+03 0.809E+02 -.853E+01 -.397E+02 -.120E+02 0.310E-02 0.628E-02 0.617E-02 0.204E+03 -.313E+02 0.953E+01 -.241E+03 0.424E+02 -.254E+01 0.377E+02 -.111E+02 -.703E+01 -.535E-02 -.157E-02 0.159E-01 0.204E+03 0.313E+02 0.953E+01 -.241E+03 -.424E+02 -.254E+01 0.377E+02 0.111E+02 -.703E+01 -.535E-02 0.157E-02 0.159E-01 0.159E+02 -.202E+02 0.612E+03 -.213E+02 0.307E+02 -.644E+03 0.544E+01 -.105E+02 0.328E+02 0.173E-02 0.144E-01 0.583E-03 0.159E+02 0.202E+02 0.612E+03 -.213E+02 -.307E+02 -.644E+03 0.544E+01 0.105E+02 0.328E+02 0.173E-02 -.144E-01 0.583E-03 -.671E+02 0.190E+02 0.651E+03 0.750E+02 -.181E+02 -.693E+03 -.791E+01 -.940E+00 0.413E+02 0.406E-02 -.421E-02 -.290E-02 -.671E+02 -.190E+02 0.651E+03 0.750E+02 0.181E+02 -.693E+03 -.791E+01 0.940E+00 0.413E+02 0.406E-02 0.421E-02 -.290E-02 0.131E+03 -.750E-12 -.163E+03 -.945E+02 -.175E-13 0.179E+03 -.361E+02 0.000E+00 -.162E+02 0.332E-02 0.679E-12 -.109E-02 -.372E+02 0.462E+02 0.627E+03 0.593E+02 -.286E+02 -.632E+03 -.221E+02 -.176E+02 0.563E+01 -.830E-02 0.364E-02 0.223E-02 -.372E+02 -.462E+02 0.627E+03 0.593E+02 0.286E+02 -.632E+03 -.221E+02 0.176E+02 0.563E+01 -.830E-02 -.364E-02 0.223E-02 -.186E+03 -.113E+03 -.221E+03 0.208E+03 0.110E+03 0.258E+03 -.222E+02 0.246E+01 -.369E+02 0.589E-02 0.572E-02 -.155E-02 -.186E+03 0.113E+03 -.221E+03 0.208E+03 -.110E+03 0.258E+03 -.222E+02 -.246E+01 -.369E+02 0.589E-02 -.572E-02 -.155E-02 -.232E+02 0.156E+03 -.301E+03 -.483E+01 -.148E+03 0.327E+03 0.280E+02 -.794E+01 -.260E+02 -.185E-02 0.948E-02 -.101E-01 -.232E+02 -.156E+03 -.301E+03 -.483E+01 0.148E+03 0.327E+03 0.280E+02 0.794E+01 -.260E+02 -.185E-02 -.948E-02 -.101E-01 0.476E+02 0.673E+02 0.542E+03 -.572E+02 -.424E+02 -.558E+03 0.962E+01 -.249E+02 0.161E+02 0.230E-02 0.467E-02 0.213E-02 0.476E+02 -.673E+02 0.542E+03 -.572E+02 0.424E+02 -.558E+03 0.962E+01 0.249E+02 0.161E+02 0.230E-02 -.467E-02 0.213E-02 0.739E+02 -.250E+03 -.652E+03 -.844E+02 0.285E+03 0.641E+03 0.106E+02 -.348E+02 0.113E+02 -.145E-01 -.470E-02 0.149E-01 0.739E+02 0.250E+03 -.652E+03 -.844E+02 -.285E+03 0.641E+03 0.106E+02 0.348E+02 0.113E+02 -.145E-01 0.470E-02 0.149E-01 0.133E+03 0.287E+03 -.747E+03 -.149E+03 -.321E+03 0.741E+03 0.161E+02 0.334E+02 0.632E+01 0.594E-02 0.898E-02 0.597E-02 0.133E+03 -.287E+03 -.747E+03 -.149E+03 0.321E+03 0.741E+03 0.161E+02 -.334E+02 0.632E+01 0.594E-02 -.898E-02 0.597E-02 -.260E+03 0.206E+02 -.651E+03 0.296E+03 -.155E+02 0.637E+03 -.361E+02 -.509E+01 0.137E+02 -.338E-02 0.125E-01 0.181E-02 -.260E+03 -.206E+02 -.651E+03 0.296E+03 0.155E+02 0.637E+03 -.361E+02 0.509E+01 0.137E+02 -.338E-02 -.125E-01 0.181E-02 0.183E+03 -.198E+03 -.725E+03 -.203E+03 0.226E+03 0.717E+03 0.209E+02 -.279E+02 0.807E+01 0.773E-02 -.328E-03 0.157E-02 0.183E+03 0.198E+03 -.725E+03 -.203E+03 -.226E+03 0.717E+03 0.209E+02 0.279E+02 0.807E+01 0.773E-02 0.328E-03 0.157E-02 0.135E+03 0.220E+03 -.661E+03 -.152E+03 -.247E+03 0.650E+03 0.171E+02 0.264E+02 0.111E+02 -.581E-02 0.368E-02 0.195E-02 0.135E+03 -.220E+03 -.661E+03 -.152E+03 0.247E+03 0.650E+03 0.171E+02 -.264E+02 0.111E+02 -.581E-02 -.368E-02 0.195E-02 -.280E+03 0.521E+02 -.747E+03 0.320E+03 -.593E+02 0.742E+03 -.398E+02 0.721E+01 0.527E+01 -.928E-02 0.294E-03 0.126E-01 -.280E+03 -.521E+02 -.747E+03 0.320E+03 0.593E+02 0.742E+03 -.398E+02 -.721E+01 0.527E+01 -.928E-02 -.294E-03 0.126E-01 -.148E+01 0.480E+02 -.125E+04 0.622E+01 -.470E+02 0.131E+04 -.475E+01 -.934E+00 -.532E+02 0.406E-03 -.967E-03 0.588E-02 -.148E+01 -.480E+02 -.125E+04 0.622E+01 0.470E+02 0.131E+04 -.475E+01 0.934E+00 -.532E+02 0.406E-03 0.967E-03 0.588E-02 0.321E+02 0.224E+02 -.125E+04 -.391E+02 -.237E+02 0.130E+04 0.700E+01 0.133E+01 -.537E+02 -.233E-02 -.281E-02 0.112E-01 0.321E+02 -.224E+02 -.125E+04 -.391E+02 0.237E+02 0.130E+04 0.700E+01 -.133E+01 -.537E+02 -.233E-02 0.281E-02 0.112E-01 -.131E+03 0.205E-11 -.604E+03 0.994E+02 0.203E-13 0.585E+03 0.312E+02 0.000E+00 0.185E+02 0.294E-02 -.694E-13 0.183E-01 0.139E+03 -.106E-11 -.260E+03 -.104E+03 0.877E-14 0.269E+03 -.355E+02 0.000E+00 -.861E+01 0.565E-02 -.887E-12 0.704E-03 -.143E+03 0.111E-11 -.571E+03 0.112E+03 -.560E-13 0.561E+03 0.308E+02 0.000E+00 0.100E+02 0.591E-03 -.127E-11 0.107E-03 -.268E+01 -.666E+02 0.901E+03 -.545E+01 0.990E+02 -.907E+03 0.816E+01 -.324E+02 0.554E+01 0.484E-02 -.403E-02 -.370E-02 -.268E+01 0.666E+02 0.901E+03 -.545E+01 -.990E+02 -.907E+03 0.816E+01 0.324E+02 0.554E+01 0.484E-02 0.403E-02 -.370E-02 0.125E+03 -.128E+03 -.575E+03 -.124E+03 0.127E+03 0.537E+03 -.298E+00 0.902E+00 0.383E+02 -.487E-04 -.214E-02 0.828E-02 0.125E+03 0.128E+03 -.575E+03 -.124E+03 -.127E+03 0.537E+03 -.298E+00 -.902E+00 0.383E+02 -.487E-04 0.214E-02 0.828E-02 0.101E+03 0.169E+03 -.538E+03 -.108E+03 -.170E+03 0.502E+03 0.701E+01 0.114E+01 0.357E+02 0.609E-03 0.244E-02 0.113E-02 0.101E+03 -.169E+03 -.538E+03 -.108E+03 0.170E+03 0.502E+03 0.701E+01 -.114E+01 0.357E+02 0.609E-03 -.244E-02 0.113E-02 0.139E+02 0.380E+01 0.867E+03 0.727E+01 0.589E+01 -.843E+03 -.212E+02 -.968E+01 -.237E+02 0.390E-02 -.693E-02 -.563E-02 0.139E+02 -.380E+01 0.867E+03 0.727E+01 -.589E+01 -.843E+03 -.212E+02 0.968E+01 -.237E+02 0.390E-02 0.693E-02 -.563E-02 0.630E+02 0.113E-11 0.277E+03 -.400E+02 0.222E-14 -.245E+03 -.230E+02 0.000E+00 -.322E+02 0.958E-02 0.420E-12 -.960E-03 -.133E+03 -.110E-11 -.942E+03 0.136E+03 -.326E-13 0.902E+03 -.311E+01 0.000E+00 0.399E+02 0.998E-02 -.198E-11 0.467E-02 0.404E+02 0.251E-12 0.890E+02 -.421E+02 -.173E-15 -.973E+02 0.167E+01 0.000E+00 0.832E+01 0.308E-03 0.404E-13 0.455E-03 0.909E+02 0.142E-13 -.891E+02 -.982E+02 0.423E-14 0.936E+02 0.718E+01 0.000E+00 -.452E+01 0.213E-03 0.988E-13 0.490E-03 0.535E+02 0.102E+02 0.149E+03 -.592E+02 -.104E+02 -.153E+03 0.576E+01 0.176E+00 0.376E+01 -.484E-03 0.100E-03 -.120E-03 0.535E+02 -.102E+02 0.149E+03 -.592E+02 0.104E+02 -.153E+03 0.576E+01 -.176E+00 0.376E+01 -.484E-03 -.100E-03 -.120E-03 -.140E+01 0.535E+02 0.305E+02 0.122E+01 -.587E+02 -.253E+02 0.162E+00 0.525E+01 -.518E+01 -.566E-03 0.119E-03 -.655E-04 -.140E+01 -.535E+02 0.305E+02 0.122E+01 0.587E+02 -.253E+02 0.162E+00 -.525E+01 -.518E+01 -.566E-03 -.119E-03 -.655E-04 -.423E+02 -.685E+01 0.732E+02 0.451E+02 0.521E+01 -.807E+02 -.281E+01 0.169E+01 0.754E+01 0.813E-04 0.901E-03 0.598E-03 -.423E+02 0.685E+01 0.732E+02 0.451E+02 -.521E+01 -.807E+02 -.281E+01 -.169E+01 0.754E+01 0.813E-04 -.901E-03 0.598E-03 0.199E+02 -.446E+02 -.174E+02 -.270E+02 0.480E+02 0.168E+02 0.704E+01 -.340E+01 0.573E+00 -.165E-03 0.101E-02 0.349E-03 0.199E+02 0.446E+02 -.174E+02 -.270E+02 -.480E+02 0.168E+02 0.704E+01 0.340E+01 0.573E+00 -.165E-03 -.101E-02 0.349E-03 -.652E+02 0.260E+02 -.615E+02 0.731E+02 -.249E+02 0.631E+02 -.790E+01 -.116E+01 -.157E+01 0.772E-03 0.849E-03 0.142E-04 -.652E+02 -.260E+02 -.615E+02 0.731E+02 0.249E+02 0.631E+02 -.790E+01 0.116E+01 -.157E+01 0.772E-03 -.849E-03 0.142E-04 -.320E+01 0.529E+02 0.519E+02 0.226E+01 -.570E+02 -.591E+02 0.987E+00 0.400E+01 0.719E+01 -.101E-03 0.861E-03 -.259E-03 -.320E+01 -.529E+02 0.519E+02 0.226E+01 0.570E+02 -.591E+02 0.987E+00 -.400E+01 0.719E+01 -.101E-03 -.861E-03 -.259E-03 0.929E+01 0.885E+02 0.979E+02 -.942E+01 -.964E+02 -.992E+02 0.146E+00 0.785E+01 0.131E+01 0.130E-03 -.105E-03 -.736E-04 0.929E+01 -.885E+02 0.979E+02 -.942E+01 0.964E+02 -.992E+02 0.146E+00 -.785E+01 0.131E+01 0.130E-03 0.105E-03 -.736E-04 -.148E+02 0.299E+01 0.137E+02 0.182E+02 -.186E+01 -.768E+01 -.342E+01 -.116E+01 -.600E+01 -.355E-03 0.420E-03 -.417E-04 -.148E+02 -.299E+01 0.137E+02 0.182E+02 0.186E+01 -.768E+01 -.342E+01 0.116E+01 -.600E+01 -.355E-03 -.420E-03 -.417E-04 -.348E+02 0.563E-12 -.220E+03 0.356E+02 -.163E-14 0.228E+03 -.726E+00 0.000E+00 -.851E+01 -.588E-04 0.194E-13 0.178E-02 -.952E+02 -.162E-12 -.587E+02 0.103E+03 -.387E-14 0.552E+02 -.779E+01 0.000E+00 0.350E+01 0.495E-03 0.172E-12 0.151E-02 0.440E+02 0.248E-12 0.530E+02 -.468E+02 0.317E-14 -.607E+02 0.271E+01 0.000E+00 0.763E+01 0.533E-03 0.293E-13 -.100E-03 -.395E+02 0.143E-12 -.179E+03 0.406E+02 -.233E-14 0.186E+03 -.105E+01 0.000E+00 -.695E+01 -.527E-04 -.282E-12 0.462E-03 0.935E+02 -.404E-12 -.115E+03 -.100E+03 -.180E-14 0.120E+03 0.666E+01 0.000E+00 -.521E+01 0.482E-03 -.162E-12 0.856E-04 -.104E+03 0.119E-12 -.515E+02 0.112E+03 0.257E-14 0.478E+02 -.760E+01 0.000E+00 0.379E+01 -.799E-03 -.223E-12 0.271E-03 -.506E+02 0.219E+02 0.970E+02 0.557E+02 -.243E+02 -.933E+02 -.507E+01 0.236E+01 -.377E+01 0.211E-03 -.486E-03 -.377E-03 -.506E+02 -.219E+02 0.970E+02 0.557E+02 0.243E+02 -.933E+02 -.507E+01 -.236E+01 -.377E+01 0.211E-03 0.486E-03 -.377E-03 0.197E+02 0.487E+02 0.193E+03 -.218E+02 -.548E+02 -.197E+03 0.211E+01 0.609E+01 0.401E+01 0.192E-03 -.359E-03 -.380E-03 0.197E+02 -.487E+02 0.193E+03 -.218E+02 0.548E+02 -.197E+03 0.211E+01 -.609E+01 0.401E+01 0.192E-03 0.359E-03 -.380E-03 0.627E+02 -.186E+02 -.168E+03 -.694E+02 0.167E+02 0.172E+03 0.663E+01 0.184E+01 -.449E+01 -.163E-03 0.258E-03 0.111E-02 0.627E+02 0.186E+02 -.168E+03 -.694E+02 -.167E+02 0.172E+03 0.663E+01 -.184E+01 -.449E+01 -.163E-03 -.258E-03 0.111E-02 -.982E+01 -.459E+02 -.162E+03 0.156E+02 0.493E+02 0.166E+03 -.580E+01 -.337E+01 -.376E+01 0.733E-03 0.799E-04 0.104E-02 -.982E+01 0.459E+02 -.162E+03 0.156E+02 -.493E+02 0.166E+03 -.580E+01 0.337E+01 -.376E+01 0.733E-03 -.799E-04 0.104E-02 0.456E+02 0.164E+02 -.187E+03 -.503E+02 -.138E+02 0.194E+03 0.470E+01 -.264E+01 -.615E+01 0.238E-03 0.375E-03 0.632E-03 0.456E+02 -.164E+02 -.187E+03 -.503E+02 0.138E+02 0.194E+03 0.470E+01 0.264E+01 -.615E+01 0.238E-03 -.375E-03 0.632E-03 -.116E+02 0.505E+02 -.134E+03 0.172E+02 -.536E+02 0.137E+03 -.562E+01 0.319E+01 -.231E+01 0.255E-03 0.400E-03 0.660E-03 -.116E+02 -.505E+02 -.134E+03 0.172E+02 0.536E+02 0.137E+03 -.562E+01 -.319E+01 -.231E+01 0.255E-03 -.400E-03 0.660E-03 0.177E+02 0.691E+02 0.167E+03 -.190E+02 -.767E+02 -.169E+03 0.129E+01 0.754E+01 0.165E+01 0.215E-03 -.496E-03 -.400E-03 0.177E+02 -.691E+02 0.167E+03 -.190E+02 0.767E+02 -.169E+03 0.129E+01 -.754E+01 0.165E+01 0.215E-03 0.496E-03 -.400E-03 0.459E+02 -.374E+02 0.198E+03 -.503E+02 0.423E+02 -.203E+03 0.443E+01 -.488E+01 0.437E+01 -.416E-04 -.385E-03 -.694E-03 0.459E+02 0.374E+02 0.198E+03 -.503E+02 -.423E+02 -.203E+03 0.443E+01 0.488E+01 0.437E+01 -.416E-04 0.385E-03 -.694E-03 -.170E+02 0.104E-12 0.146E+03 0.197E+02 0.244E-14 -.153E+03 -.279E+01 0.000E+00 0.678E+01 0.495E-03 0.951E-13 0.247E-03 0.626E+02 0.262E-12 -.207E+03 -.700E+02 -.109E-14 0.212E+03 0.741E+01 0.000E+00 -.414E+01 0.764E-03 -.278E-12 0.490E-03 0.852E+02 0.110E-12 0.526E+02 -.935E+02 -.122E-14 -.532E+02 0.824E+01 0.000E+00 0.570E+00 -.209E-03 0.219E-13 -.122E-04 -.823E+02 -.389E-13 -.207E+03 0.889E+02 -.160E-15 0.213E+03 -.654E+01 0.000E+00 -.546E+01 -.132E-03 -.182E-12 -.402E-03 ----------------------------------------------------------------------------------------------- 0.671E+02 0.235E-10 0.134E+03 -.128E-12 0.149E-12 0.861E-11 -.672E+02 0.000E+00 -.134E+03 0.169E-01 -.998E-11 0.196E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.93152 8.02780 1.58212 0.003168 0.000000 -0.005056 4.45285 8.02780 4.10161 0.002085 0.000000 0.000429 5.59431 13.18877 4.54834 -0.003260 -0.000354 0.009944 5.59431 2.86683 4.54834 -0.003260 0.000354 0.009944 0.03834 0.00000 4.20029 -0.005839 0.000000 0.003470 3.42081 0.00000 1.33929 0.000757 0.000000 -0.000820 2.87677 4.95480 2.19445 -0.000424 -0.000234 -0.006128 2.87677 11.10080 2.19445 -0.000424 0.000234 -0.006128 8.88180 12.18968 3.26373 0.002964 -0.012100 -0.001899 8.88180 3.86592 3.26373 0.002964 0.012100 -0.001899 1.39380 12.18310 7.97547 -0.002005 -0.001630 -0.003494 1.39380 3.87250 7.97547 -0.002005 0.001630 -0.003494 8.40094 0.00000 8.23397 -0.016609 0.000000 -0.012138 3.46975 8.02780 7.99566 -0.006759 0.000000 -0.004134 6.14720 11.80972 8.21442 -0.007506 0.004617 -0.010126 6.14720 4.24588 8.21442 -0.007506 -0.004617 -0.010126 8.52678 13.36264 6.15345 -0.008313 -0.000587 0.009678 8.52678 2.69296 6.15345 -0.008313 0.000587 0.009678 3.78676 10.75416 5.95937 0.032583 -0.009469 0.024551 3.78676 5.30144 5.95937 0.032583 0.009469 0.024551 8.52284 13.27919 9.89269 -0.000175 -0.002486 -0.053724 8.52284 2.77641 9.89269 -0.000175 0.002486 -0.053724 3.55414 10.75950 9.82490 0.022257 -0.034744 -0.034169 3.55414 5.29610 9.82490 0.022257 0.034744 -0.034169 1.37079 8.02780 2.80072 0.005251 0.000000 -0.000710 7.54381 8.02780 4.89326 -0.002263 0.000000 0.001542 2.77611 14.11793 3.69077 -0.002583 0.001967 0.001181 2.77611 1.93767 3.69077 -0.002583 -0.001967 0.001181 6.45797 0.00000 1.98308 -0.005300 0.000000 0.011014 0.41835 0.00000 1.01977 -0.000698 0.000000 -0.000023 5.69294 5.70379 1.18638 -0.000482 -0.000791 0.002062 5.69294 10.35181 1.18638 -0.000482 0.000791 0.002062 4.73399 11.68650 6.60779 0.020703 0.023674 0.007364 4.73399 4.36910 6.60779 0.020703 -0.023674 0.007364 9.48375 12.28145 6.43479 0.005649 -0.002936 0.009452 9.48375 3.77415 6.43479 0.005649 0.002936 0.009452 7.18435 13.07311 6.66057 0.011632 -0.005874 -0.001595 7.18435 2.98249 6.66057 0.011632 0.005874 -0.001595 9.04150 14.68455 6.60904 -0.010087 0.000097 0.002373 9.04150 1.37105 6.60904 -0.010087 -0.000097 0.002373 3.99427 9.36735 6.43203 -0.021511 -0.014199 -0.022990 3.99427 6.68825 6.43203 -0.021511 0.014199 -0.022990 2.37122 11.20191 6.20800 -0.019231 0.012615 0.005136 2.37122 4.85369 6.20800 -0.019231 -0.012615 0.005136 8.41407 13.49377 4.62559 0.006784 0.008007 -0.002035 8.41407 2.56183 4.62559 0.006784 -0.008007 -0.002035 4.03391 10.77585 4.48040 -0.000230 -0.007359 -0.041957 4.03391 5.27975 4.48040 -0.000230 0.007359 -0.041957 1.51218 8.02780 7.09913 0.011028 0.000000 -0.000221 7.79257 10.51482 3.22073 -0.034717 -0.022017 -0.000600 7.79257 5.54078 3.22073 -0.034717 0.022017 -0.000600 2.09592 14.01530 7.10044 -0.002418 -0.008151 -0.006968 2.09592 2.04030 7.10044 -0.002418 0.008151 -0.006968 7.28021 10.14589 7.47752 -0.029733 0.018659 0.026706 7.28021 5.90971 7.47752 -0.029733 -0.018659 0.026706 0.80721 10.99899 4.01095 0.013109 -0.008027 0.028040 0.80721 5.05661 4.01095 0.013109 0.008027 0.028040 2.95195 11.99266 9.18535 -0.007950 0.008891 -0.009834 2.95195 4.06294 9.18535 -0.007950 -0.008891 -0.009834 7.74504 12.06714 9.41940 0.009498 0.011275 0.013524 7.74504 3.98846 9.41940 0.009498 -0.011275 0.013524 0.23994 13.24343 9.19193 -0.016620 0.021212 0.008002 0.23994 2.81217 9.19193 -0.016620 -0.021212 0.008002 7.77123 14.50805 9.37931 0.022249 -0.029616 0.005807 7.77123 1.54755 9.37931 0.022249 0.029616 0.005807 2.84002 9.56694 9.15597 0.001156 0.022377 0.000827 2.84002 6.48866 9.15597 0.001156 -0.022377 0.000827 4.98841 10.71689 9.41934 -0.012892 -0.008851 0.012211 4.98841 5.33871 9.41934 -0.012892 0.008851 0.012211 8.64967 13.31478 11.32550 0.000066 0.003058 0.048349 8.64967 2.74082 11.32550 0.000066 -0.003058 0.048349 3.36670 10.72451 11.24841 -0.002732 0.013746 0.027134 3.36670 5.33109 11.24841 -0.002732 -0.013746 0.027134 5.35548 8.02780 8.74544 0.017580 0.000000 -0.041392 6.51846 0.00000 7.33261 -0.001273 0.000000 0.007586 0.75290 0.00000 8.81474 0.003632 0.000000 0.010503 0.59787 2.95688 2.00468 0.013898 -0.017760 0.010650 0.59787 13.09872 2.00468 0.013898 0.017760 0.010650 5.28096 13.64004 8.74770 -0.000921 -0.011024 -0.023490 5.28096 2.41556 8.74770 -0.000921 0.011024 -0.023490 0.40865 10.38469 8.60476 0.015587 -0.000106 -0.011326 0.40865 5.67091 8.60476 0.015587 0.000106 -0.011326 7.30422 3.10488 2.05464 -0.008739 -0.007289 -0.005183 7.30422 12.95072 2.05464 -0.008739 0.007289 -0.005183 5.35827 0.00000 4.81195 0.024644 0.000000 -0.014191 1.02454 0.00000 11.39306 -0.035206 0.000000 -0.017461 1.29812 8.02780 6.15385 -0.016465 0.000000 0.025851 0.67576 8.02780 7.59403 -0.010001 0.000000 -0.007585 6.94382 10.47174 2.67335 0.033184 -0.003135 0.003633 6.94382 5.58386 2.67335 0.033184 0.003135 0.003633 7.75490 9.79520 3.91213 0.008648 0.008926 -0.022107 7.75490 6.26040 3.91213 0.008648 -0.008926 -0.022107 2.40569 13.82360 6.19313 0.002211 0.007655 0.006280 2.40569 2.23200 6.19313 0.002211 -0.007655 0.006280 1.20810 14.43934 6.99217 -0.008592 0.000040 0.004471 1.20810 1.61626 6.99217 -0.008592 -0.000040 0.004471 8.24168 10.27402 7.64032 0.030249 -0.014747 0.012287 8.24168 5.78158 7.64032 0.030249 0.014747 0.012287 7.18736 9.68095 6.62576 0.016210 -0.010517 -0.012995 7.18736 6.37465 6.62576 0.016210 0.010517 -0.012995 0.79473 10.02534 3.85784 0.001278 0.016248 0.001573 0.79473 6.03026 3.85784 0.001278 -0.016248 0.001573 1.31263 11.14537 4.87841 -0.015658 -0.009249 -0.035564 1.31263 4.91023 4.87841 -0.015658 0.009249 -0.035564 5.45929 8.02780 9.71066 0.001856 0.000000 0.016092 6.24545 8.02780 8.36240 -0.010816 0.000000 -0.007346 6.17419 0.00000 6.41455 0.000628 0.000000 0.010943 0.92046 0.00000 9.80974 -0.000703 0.000000 -0.033244 5.74117 0.00000 7.91602 0.012104 0.000000 -0.010022 1.62192 0.00000 8.38696 -0.007550 0.000000 0.025119 1.35803 2.59517 2.57135 -0.019473 0.012656 -0.012487 1.35803 13.46043 2.57135 -0.019473 -0.012656 -0.012487 0.32513 2.14792 1.48878 0.000755 0.005318 0.005130 0.32513 13.90768 1.48878 0.000755 -0.005318 0.005130 4.50805 13.43016 9.31335 0.006540 0.002239 -0.005141 4.50805 2.62544 9.31335 0.006540 -0.002239 -0.005141 6.01433 14.07086 9.26304 -0.003866 0.001909 0.006926 6.01433 1.98474 9.26304 -0.003866 -0.001909 0.006926 9.46386 10.69430 9.35972 0.002729 0.004602 0.019938 9.46386 5.36130 9.35972 0.002729 -0.004602 0.019938 1.23764 9.92259 8.96649 0.007526 0.000676 0.004548 1.23764 6.13301 8.96649 0.007526 -0.000676 0.004548 7.12618 2.15686 1.83013 0.001068 0.007167 0.006058 7.12618 13.89874 1.83013 0.001068 -0.007167 0.006058 6.74188 3.69691 1.49956 0.000064 0.007589 0.004412 6.74188 12.35869 1.49956 0.000064 -0.007589 0.004412 5.71306 0.00000 3.87774 -0.009263 0.000000 0.006576 0.19051 0.00000 11.89154 -0.015625 0.000000 0.003665 4.38539 0.00000 4.72261 -0.030944 0.000000 -0.001805 1.75265 0.00000 12.03074 -0.004378 0.000000 0.024489 ----------------------------------------------------------------------------------- total drift: -0.052264 0.000000 -0.002903 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4567243732 eV energy without entropy= -680.4567243732 energy(sigma->0) = -680.45672437 d Force = 0.3262491E-04[-0.951E-05, 0.748E-04] d Energy = 0.3052163E-04 0.210E-05 d Force = 0.3867426E+00[ 0.387E+00, 0.386E+00] d Ewald = 0.3867433E+00-0.730E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.2674349E-03 (-0.1217523E-01) number of electron 559.9999984 magnetization augmentation part 34.9573437 magnetization free energy = -0.670920440173E+03 energy without entropy= -0.670920440173E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2436200E-03 (-0.2863419E-03) number of electron 559.9999984 magnetization augmentation part 34.9575134 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0042 1.0042 free energy = -0.670920683793E+03 energy without entropy= -0.670920683793E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1588570E-04 (-0.7966153E-05) number of electron 559.9999984 magnetization augmentation part 34.9573756 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3836 1.0116 1.7556 free energy = -0.670920667907E+03 energy without entropy= -0.670920667907E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.8766365E-06 (-0.5550247E-05) number of electron 559.9999984 magnetization augmentation part 34.9573756 magnetization free energy = -0.670920667031E+03 energy without entropy= -0.670920667031E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0938 2 -39.8312 3 -39.5945 4 -39.5945 5 -39.9250 6 -40.5901 7 -40.4968 8 -40.4968 9 -44.2113 10 -44.2113 11 -42.3907 12 -42.3907 13 -42.3437 14 -42.3692 15 -42.3145 16 -42.3145 17 -99.0732 18 -99.0732 19 -98.7455 20 -98.7455 21 -97.1190 22 -97.1190 23 -97.1920 24 -97.1920 25 -98.1847 26 -98.3714 27 -98.2052 28 -98.2052 29 -98.1029 30 -97.5116 31 -98.1367 32 -98.1367 33 -78.2837 34 -78.2837 35 -78.5250 36 -78.5250 37 -78.5137 38 -78.5137 39 -78.6892 40 -78.6892 41 -78.2905 42 -78.2905 43 -78.4362 44 -78.4362 45 -78.9739 46 -78.9739 47 -78.2734 48 -78.2734 49 -79.3711 50 -80.3025 51 -80.3025 52 -78.9202 53 -78.9202 54 -79.0305 55 -79.0305 56 -79.9890 57 -79.9890 58 -76.9963 59 -76.9963 60 -76.9018 61 -76.9018 62 -76.8427 63 -76.8427 64 -77.0085 65 -77.0085 66 -77.1729 67 -77.1729 68 -76.9062 69 -76.9062 70 -76.2005 71 -76.2005 72 -76.2648 73 -76.2648 74 -78.5394 75 -78.6166 76 -77.9860 77 -80.2169 78 -80.2169 79 -78.1426 80 -78.1426 81 -78.5224 82 -78.5224 83 -80.3642 84 -80.3642 85 -79.5704 86 -77.9748 87 -43.4352 88 -43.1978 89 -43.3087 90 -43.3087 91 -43.5451 92 -43.5451 93 -42.7851 94 -42.7851 95 -42.4258 96 -42.4258 97 -42.4625 98 -42.4625 99 -42.9080 100 -42.9080 101 -43.6338 102 -43.6338 103 -42.6471 104 -42.6471 105 -42.3570 106 -42.5045 107 -42.3303 108 -40.8647 109 -42.5540 110 -42.2778 111 -43.2247 112 -43.2247 113 -43.4068 114 -43.4068 115 -41.7527 116 -41.7527 117 -41.4182 118 -41.4182 119 -42.1329 120 -42.1329 121 -41.3715 122 -41.3715 123 -43.6727 124 -43.6727 125 -43.8007 126 -43.8007 127 -42.9097 128 -41.7677 129 -43.4525 130 -42.0490 E-fermi : -2.6574 XC(G=0): -3.8720 alpha+bet : -3.0568 Fermi energy: -2.6574469307 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7944 2.00000 2 -33.3050 2.00000 3 -33.2196 2.00000 4 -33.2195 2.00000 5 -32.6411 2.00000 6 -32.5588 2.00000 7 -32.3370 2.00000 8 -32.3365 2.00000 9 -27.5016 2.00000 10 -27.4942 2.00000 11 -27.1183 2.00000 12 -27.1109 2.00000 13 -25.5485 2.00000 14 -25.5421 2.00000 15 -25.4652 2.00000 16 -25.4597 2.00000 17 -24.9987 2.00000 18 -24.9969 2.00000 19 -24.7916 2.00000 20 -24.7887 2.00000 21 -24.7576 2.00000 22 -24.7557 2.00000 23 -24.5061 2.00000 24 -24.5044 2.00000 25 -24.2444 2.00000 26 -24.0855 2.00000 27 -23.7428 2.00000 28 -23.7140 2.00000 29 -23.7041 2.00000 30 -23.6897 2.00000 31 -23.3850 2.00000 32 -23.3459 2.00000 33 -23.3327 2.00000 34 -23.3001 2.00000 35 -23.2887 2.00000 36 -23.2631 2.00000 37 -23.1938 2.00000 38 -23.1804 2.00000 39 -23.0840 2.00000 40 -23.0776 2.00000 41 -23.0278 2.00000 42 -22.9714 2.00000 43 -22.9233 2.00000 44 -22.9099 2.00000 45 -22.8619 2.00000 46 -22.7819 2.00000 47 -22.7752 2.00000 48 -22.7501 2.00000 49 -22.7417 2.00000 50 -22.4220 2.00000 51 -21.4709 2.00000 52 -21.4596 2.00000 53 -21.4046 2.00000 54 -21.3988 2.00000 55 -21.3532 2.00000 56 -21.3447 2.00000 57 -21.3225 2.00000 58 -21.2972 2.00000 59 -21.2791 2.00000 60 -21.2681 2.00000 61 -21.2561 2.00000 62 -21.2404 2.00000 63 -18.0063 2.00000 64 -17.9071 2.00000 65 -17.8388 2.00000 66 -17.7895 2.00000 67 -17.7742 2.00000 68 -17.6818 2.00000 69 -17.6679 2.00000 70 -17.3061 2.00000 71 -17.2361 2.00000 72 -17.1810 2.00000 73 -17.1455 2.00000 74 -16.8336 2.00000 75 -16.7876 2.00000 76 -16.7635 2.00000 77 -16.7382 2.00000 78 -16.7230 2.00000 79 -16.7148 2.00000 80 -16.6478 2.00000 81 -16.6462 2.00000 82 -16.5428 2.00000 83 -16.1676 2.00000 84 -16.1584 2.00000 85 -16.0948 2.00000 86 -16.0689 2.00000 87 -16.0582 2.00000 88 -16.0393 2.00000 89 -15.8988 2.00000 90 -15.8814 2.00000 91 -15.8596 2.00000 92 -15.8531 2.00000 93 -15.8397 2.00000 94 -15.8344 2.00000 95 -13.4683 2.00000 96 -13.3128 2.00000 97 -13.1949 2.00000 98 -13.1128 2.00000 99 -12.9971 2.00000 100 -12.8297 2.00000 101 -12.6515 2.00000 102 -12.5519 2.00000 103 -12.4113 2.00000 104 -12.3598 2.00000 105 -12.2335 2.00000 106 -12.2220 2.00000 107 -12.1733 2.00000 108 -12.0346 2.00000 109 -11.8544 2.00000 110 -11.8410 2.00000 111 -11.7281 2.00000 112 -11.6576 2.00000 113 -11.6539 2.00000 114 -11.5991 2.00000 115 -11.5402 2.00000 116 -11.3598 2.00000 117 -11.3145 2.00000 118 -11.1736 2.00000 119 -11.0887 2.00000 120 -11.0213 2.00000 121 -10.9592 2.00000 122 -10.9517 2.00000 123 -10.8835 2.00000 124 -10.8534 2.00000 125 -10.7496 2.00000 126 -10.7473 2.00000 127 -10.7037 2.00000 128 -10.6569 2.00000 129 -10.5942 2.00000 130 -10.5893 2.00000 131 -10.4953 2.00000 132 -10.4328 2.00000 133 -10.3994 2.00000 134 -10.2193 2.00000 135 -10.1828 2.00000 136 -10.1007 2.00000 137 -10.0861 2.00000 138 -10.0569 2.00000 139 -9.9642 2.00000 140 -9.9530 2.00000 141 -9.6987 2.00000 142 -9.6578 2.00000 143 -9.5234 2.00000 144 -9.4223 2.00000 145 -9.3697 2.00000 146 -9.3690 2.00000 147 -9.3498 2.00000 148 -9.2728 2.00000 149 -9.2283 2.00000 150 -8.9702 2.00000 151 -8.9670 2.00000 152 -8.9041 2.00000 153 -8.8902 2.00000 154 -8.6778 2.00000 155 -8.4030 2.00000 156 -8.3660 2.00000 157 -8.3465 2.00000 158 -8.3097 2.00000 159 -8.2169 2.00000 160 -8.1598 2.00000 161 -8.0406 2.00000 162 -8.0048 2.00000 163 -7.9565 2.00000 164 -7.8928 2.00000 165 -7.8880 2.00000 166 -7.8326 2.00000 167 -7.8079 2.00000 168 -7.7718 2.00000 169 -7.7337 2.00000 170 -7.6531 2.00000 171 -7.6464 2.00000 172 -7.5796 2.00000 173 -7.5026 2.00000 174 -7.4575 2.00000 175 -7.4504 2.00000 176 -7.3391 2.00000 177 -7.3240 2.00000 178 -7.2831 2.00000 179 -7.2765 2.00000 180 -7.2446 2.00000 181 -7.2180 2.00000 182 -7.2074 2.00000 183 -7.1761 2.00000 184 -7.1079 2.00000 185 -7.0821 2.00000 186 -7.0669 2.00000 187 -6.9954 2.00000 188 -6.9769 2.00000 189 -6.9303 2.00000 190 -6.9105 2.00000 191 -6.9008 2.00000 192 -6.8377 2.00000 193 -6.7653 2.00000 194 -6.7147 2.00000 195 -6.6966 2.00000 196 -6.6598 2.00000 197 -6.6254 2.00000 198 -6.5542 2.00000 199 -6.4454 2.00000 200 -6.4277 2.00000 201 -6.4172 2.00000 202 -6.3459 2.00000 203 -6.2336 2.00000 204 -6.2317 2.00000 205 -6.2114 2.00000 206 -6.1312 2.00000 207 -6.1290 2.00000 208 -6.0948 2.00000 209 -6.0829 2.00000 210 -6.0713 2.00000 211 -6.0489 2.00000 212 -6.0314 2.00000 213 -6.0245 2.00000 214 -6.0103 2.00000 215 -6.0068 2.00000 216 -5.9825 2.00000 217 -5.9571 2.00000 218 -5.9414 2.00000 219 -5.9273 2.00000 220 -5.8938 2.00000 221 -5.8891 2.00000 222 -5.8788 2.00000 223 -5.8273 2.00000 224 -5.8193 2.00000 225 -5.7922 2.00000 226 -5.7796 2.00000 227 -5.7715 2.00000 228 -5.7314 2.00000 229 -5.7079 2.00000 230 -5.6837 2.00000 231 -5.6570 2.00000 232 -5.6443 2.00000 233 -5.6334 2.00000 234 -5.5291 2.00000 235 -5.5044 2.00000 236 -5.4716 2.00000 237 -5.3914 2.00000 238 -5.3129 2.00000 239 -5.2861 2.00000 240 -5.2582 2.00000 241 -5.2031 2.00000 242 -5.1731 2.00000 243 -5.1476 2.00000 244 -5.1433 2.00000 245 -5.1298 2.00000 246 -5.0988 2.00000 247 -5.0935 2.00000 248 -5.0797 2.00000 249 -5.0585 2.00000 250 -5.0402 2.00000 251 -5.0196 2.00000 252 -5.0125 2.00000 253 -4.9945 2.00000 254 -4.9867 2.00000 255 -4.9609 2.00000 256 -4.9148 2.00000 257 -4.8815 2.00000 258 -4.8348 2.00000 259 -4.8041 2.00000 260 -4.8023 2.00000 261 -4.7882 2.00000 262 -4.7444 2.00000 263 -4.7364 2.00000 264 -4.7059 2.00000 265 -4.6857 2.00000 266 -4.5755 2.00000 267 -4.4816 2.00000 268 -4.3785 2.00000 269 -3.8821 2.00000 270 -3.7103 2.00000 271 -3.6185 2.00000 272 -3.4781 2.00000 273 -3.1225 2.00000 274 -3.0742 2.00000 275 -3.0703 2.00000 276 -3.0413 2.00000 277 -3.0381 2.00000 278 -2.9587 2.00000 279 -2.9257 2.00000 280 -2.9099 2.00000 281 -0.5667 0.00000 282 0.2179 0.00000 283 0.2544 0.00000 284 0.7035 0.00000 285 1.1258 0.00000 286 1.1717 0.00000 287 1.1973 0.00000 288 1.3539 0.00000 289 1.4631 0.00000 290 1.5525 0.00000 291 1.7186 0.00000 292 1.7506 0.00000 293 1.8105 0.00000 294 1.8545 0.00000 295 1.9693 0.00000 296 2.0348 0.00000 297 2.0818 0.00000 298 2.1848 0.00000 299 2.2304 0.00000 300 2.2485 0.00000 301 2.3404 0.00000 302 2.3798 0.00000 303 2.4397 0.00000 304 2.4639 0.00000 305 2.5719 0.00000 306 2.6315 0.00000 307 2.7038 0.00000 308 2.7796 0.00000 309 2.7892 0.00000 310 2.8081 0.00000 311 2.8505 0.00000 312 2.8645 0.00000 313 2.9068 0.00000 314 2.9674 0.00000 315 3.0467 0.00000 316 3.0609 0.00000 317 3.1362 0.00000 318 3.1592 0.00000 319 3.1717 0.00000 320 3.2014 0.00000 321 3.2835 0.00000 322 3.2867 0.00000 323 3.3341 0.00000 324 3.3762 0.00000 325 3.4281 0.00000 326 3.4308 0.00000 327 3.4978 0.00000 328 3.5007 0.00000 329 3.5603 0.00000 330 3.5643 0.00000 331 3.6175 0.00000 332 3.6646 0.00000 333 3.6673 0.00000 334 3.7139 0.00000 335 3.7260 0.00000 336 3.7483 0.00000 337 3.7815 0.00000 338 3.8173 0.00000 339 3.8713 0.00000 340 3.8903 0.00000 341 3.9202 0.00000 342 3.9342 0.00000 343 3.9922 0.00000 344 4.0154 0.00000 345 4.0294 0.00000 346 4.0487 0.00000 347 4.0509 0.00000 348 4.0907 0.00000 349 4.1141 0.00000 350 4.1296 0.00000 351 4.1799 0.00000 352 4.1814 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7944 2.00000 2 -33.3050 2.00000 3 -33.2196 2.00000 4 -33.2195 2.00000 5 -32.6411 2.00000 6 -32.5588 2.00000 7 -32.3370 2.00000 8 -32.3365 2.00000 9 -27.5015 2.00000 10 -27.4941 2.00000 11 -27.1184 2.00000 12 -27.1110 2.00000 13 -25.5475 2.00000 14 -25.5411 2.00000 15 -25.4662 2.00000 16 -25.4607 2.00000 17 -24.9988 2.00000 18 -24.9970 2.00000 19 -24.7916 2.00000 20 -24.7887 2.00000 21 -24.7577 2.00000 22 -24.7558 2.00000 23 -24.5057 2.00000 24 -24.5040 2.00000 25 -24.2444 2.00000 26 -24.0856 2.00000 27 -23.7419 2.00000 28 -23.7130 2.00000 29 -23.7066 2.00000 30 -23.6918 2.00000 31 -23.3842 2.00000 32 -23.3447 2.00000 33 -23.3303 2.00000 34 -23.3007 2.00000 35 -23.2877 2.00000 36 -23.2633 2.00000 37 -23.1940 2.00000 38 -23.1806 2.00000 39 -23.0816 2.00000 40 -23.0762 2.00000 41 -23.0276 2.00000 42 -22.9725 2.00000 43 -22.9261 2.00000 44 -22.9117 2.00000 45 -22.8619 2.00000 46 -22.7814 2.00000 47 -22.7745 2.00000 48 -22.7510 2.00000 49 -22.7425 2.00000 50 -22.4220 2.00000 51 -21.4672 2.00000 52 -21.4563 2.00000 53 -21.3906 2.00000 54 -21.3882 2.00000 55 -21.3627 2.00000 56 -21.3507 2.00000 57 -21.3288 2.00000 58 -21.3035 2.00000 59 -21.2808 2.00000 60 -21.2696 2.00000 61 -21.2563 2.00000 62 -21.2407 2.00000 63 -18.0098 2.00000 64 -17.9071 2.00000 65 -17.8389 2.00000 66 -17.7827 2.00000 67 -17.7747 2.00000 68 -17.6900 2.00000 69 -17.6767 2.00000 70 -17.3055 2.00000 71 -17.2357 2.00000 72 -17.1502 2.00000 73 -17.1434 2.00000 74 -16.8335 2.00000 75 -16.7873 2.00000 76 -16.7635 2.00000 77 -16.7375 2.00000 78 -16.7232 2.00000 79 -16.7164 2.00000 80 -16.6466 2.00000 81 -16.6457 2.00000 82 -16.5634 2.00000 83 -16.1665 2.00000 84 -16.1592 2.00000 85 -16.0949 2.00000 86 -16.0704 2.00000 87 -16.0589 2.00000 88 -16.0392 2.00000 89 -15.8980 2.00000 90 -15.8818 2.00000 91 -15.8595 2.00000 92 -15.8513 2.00000 93 -15.8403 2.00000 94 -15.8345 2.00000 95 -13.4195 2.00000 96 -13.2621 2.00000 97 -13.1852 2.00000 98 -13.1189 2.00000 99 -13.0549 2.00000 100 -12.9127 2.00000 101 -12.6480 2.00000 102 -12.5517 2.00000 103 -12.4083 2.00000 104 -12.3583 2.00000 105 -12.2339 2.00000 106 -12.2210 2.00000 107 -12.1735 2.00000 108 -12.0323 2.00000 109 -11.8739 2.00000 110 -11.8713 2.00000 111 -11.7446 2.00000 112 -11.6526 2.00000 113 -11.6212 2.00000 114 -11.5275 2.00000 115 -11.5245 2.00000 116 -11.3550 2.00000 117 -11.3232 2.00000 118 -11.1977 2.00000 119 -11.0977 2.00000 120 -11.0582 2.00000 121 -10.9251 2.00000 122 -10.9023 2.00000 123 -10.8921 2.00000 124 -10.8416 2.00000 125 -10.8047 2.00000 126 -10.7978 2.00000 127 -10.7467 2.00000 128 -10.6561 2.00000 129 -10.5834 2.00000 130 -10.5677 2.00000 131 -10.4459 2.00000 132 -10.4335 2.00000 133 -10.3792 2.00000 134 -10.1871 2.00000 135 -10.1737 2.00000 136 -10.0948 2.00000 137 -10.0936 2.00000 138 -10.0601 2.00000 139 -9.9778 2.00000 140 -9.9487 2.00000 141 -9.7174 2.00000 142 -9.6794 2.00000 143 -9.5349 2.00000 144 -9.4260 2.00000 145 -9.4081 2.00000 146 -9.3548 2.00000 147 -9.3046 2.00000 148 -9.2705 2.00000 149 -9.1184 2.00000 150 -9.0416 2.00000 151 -8.9706 2.00000 152 -8.9359 2.00000 153 -8.8893 2.00000 154 -8.6533 2.00000 155 -8.4460 2.00000 156 -8.3957 2.00000 157 -8.3742 2.00000 158 -8.2873 2.00000 159 -8.2098 2.00000 160 -8.1547 2.00000 161 -7.9906 2.00000 162 -7.9833 2.00000 163 -7.9498 2.00000 164 -7.9421 2.00000 165 -7.9080 2.00000 166 -7.8364 2.00000 167 -7.7736 2.00000 168 -7.7653 2.00000 169 -7.7293 2.00000 170 -7.6388 2.00000 171 -7.6280 2.00000 172 -7.5671 2.00000 173 -7.4992 2.00000 174 -7.4821 2.00000 175 -7.4736 2.00000 176 -7.4096 2.00000 177 -7.3911 2.00000 178 -7.2823 2.00000 179 -7.2285 2.00000 180 -7.2116 2.00000 181 -7.1788 2.00000 182 -7.1666 2.00000 183 -7.1207 2.00000 184 -7.0828 2.00000 185 -7.0667 2.00000 186 -7.0426 2.00000 187 -7.0225 2.00000 188 -6.9451 2.00000 189 -6.9419 2.00000 190 -6.8929 2.00000 191 -6.8927 2.00000 192 -6.8210 2.00000 193 -6.8197 2.00000 194 -6.7305 2.00000 195 -6.7245 2.00000 196 -6.7040 2.00000 197 -6.6679 2.00000 198 -6.5520 2.00000 199 -6.4620 2.00000 200 -6.3938 2.00000 201 -6.3442 2.00000 202 -6.3130 2.00000 203 -6.2680 2.00000 204 -6.2331 2.00000 205 -6.1968 2.00000 206 -6.1517 2.00000 207 -6.1211 2.00000 208 -6.0952 2.00000 209 -6.0596 2.00000 210 -6.0435 2.00000 211 -6.0396 2.00000 212 -6.0380 2.00000 213 -6.0249 2.00000 214 -6.0096 2.00000 215 -6.0005 2.00000 216 -5.9904 2.00000 217 -5.9722 2.00000 218 -5.9666 2.00000 219 -5.9411 2.00000 220 -5.9206 2.00000 221 -5.8756 2.00000 222 -5.8585 2.00000 223 -5.8566 2.00000 224 -5.8188 2.00000 225 -5.7953 2.00000 226 -5.7740 2.00000 227 -5.7709 2.00000 228 -5.7633 2.00000 229 -5.7251 2.00000 230 -5.6940 2.00000 231 -5.6760 2.00000 232 -5.6477 2.00000 233 -5.6037 2.00000 234 -5.4844 2.00000 235 -5.4732 2.00000 236 -5.4674 2.00000 237 -5.3814 2.00000 238 -5.3339 2.00000 239 -5.2791 2.00000 240 -5.2694 2.00000 241 -5.1796 2.00000 242 -5.1690 2.00000 243 -5.1662 2.00000 244 -5.1544 2.00000 245 -5.1502 2.00000 246 -5.1178 2.00000 247 -5.1168 2.00000 248 -5.1047 2.00000 249 -5.0771 2.00000 250 -5.0512 2.00000 251 -5.0387 2.00000 252 -5.0115 2.00000 253 -5.0061 2.00000 254 -4.9635 2.00000 255 -4.9066 2.00000 256 -4.9046 2.00000 257 -4.8883 2.00000 258 -4.8771 2.00000 259 -4.8251 2.00000 260 -4.8114 2.00000 261 -4.7917 2.00000 262 -4.7465 2.00000 263 -4.7442 2.00000 264 -4.7050 2.00000 265 -4.6946 2.00000 266 -4.5742 2.00000 267 -4.4815 2.00000 268 -4.3809 2.00000 269 -3.8243 2.00000 270 -3.6695 2.00000 271 -3.6584 2.00000 272 -3.5301 2.00000 273 -3.1263 2.00000 274 -3.0838 2.00000 275 -3.0648 2.00000 276 -3.0499 2.00000 277 -3.0075 2.00000 278 -2.9453 2.00000 279 -2.9429 2.00000 280 -2.9236 2.00000 281 -0.0740 0.00000 282 -0.0416 0.00000 283 0.5448 0.00000 284 0.7137 0.00000 285 0.7421 0.00000 286 0.9016 0.00000 287 0.9405 0.00000 288 1.2229 0.00000 289 1.6038 0.00000 290 1.7078 0.00000 291 1.7225 0.00000 292 1.7729 0.00000 293 1.8599 0.00000 294 1.8837 0.00000 295 1.9667 0.00000 296 2.0704 0.00000 297 2.1118 0.00000 298 2.1424 0.00000 299 2.2227 0.00000 300 2.3468 0.00000 301 2.3753 0.00000 302 2.4216 0.00000 303 2.5099 0.00000 304 2.5350 0.00000 305 2.5908 0.00000 306 2.6372 0.00000 307 2.6823 0.00000 308 2.6838 0.00000 309 2.7645 0.00000 310 2.7916 0.00000 311 2.8285 0.00000 312 2.8934 0.00000 313 2.9091 0.00000 314 2.9938 0.00000 315 3.0258 0.00000 316 3.1052 0.00000 317 3.1655 0.00000 318 3.1719 0.00000 319 3.2157 0.00000 320 3.2247 0.00000 321 3.2391 0.00000 322 3.2690 0.00000 323 3.2719 0.00000 324 3.3588 0.00000 325 3.3888 0.00000 326 3.4142 0.00000 327 3.4496 0.00000 328 3.4689 0.00000 329 3.5380 0.00000 330 3.5787 0.00000 331 3.6092 0.00000 332 3.6529 0.00000 333 3.6740 0.00000 334 3.7284 0.00000 335 3.7526 0.00000 336 3.7569 0.00000 337 3.7716 0.00000 338 3.8038 0.00000 339 3.8075 0.00000 340 3.8203 0.00000 341 3.8686 0.00000 342 3.8935 0.00000 343 3.9120 0.00000 344 3.9207 0.00000 345 3.9665 0.00000 346 4.0441 0.00000 347 4.0565 0.00000 348 4.0995 0.00000 349 4.1083 0.00000 350 4.1248 0.00000 351 4.1548 0.00000 352 4.1714 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.093 -0.000 0.001 -0.001 -0.000 0.001 -0.001 -1.093 -1.336 -0.000 0.003 -0.002 -0.000 0.003 -0.002 -0.000 -0.000 -18.261 0.000 -0.000 -17.962 0.000 -0.000 0.001 0.003 0.000 -18.266 0.007 0.000 -17.966 0.007 -0.001 -0.002 -0.000 0.007 -18.258 -0.000 0.007 -17.959 -0.000 -0.000 -17.962 0.000 -0.000 -17.660 0.000 -0.000 0.001 0.003 0.000 -17.966 0.007 0.000 -17.664 0.006 -0.001 -0.002 -0.000 0.007 -17.959 -0.000 0.006 -17.658 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 0.000 0.000 0.002 -0.000 -0.000 0.002 -0.000 -0.000 -0.003 -0.001 0.000 0.003 0.001 0.000 0.003 0.001 0.006 0.001 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.022 0.000 -0.048 0.022 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.197 0.000 -0.226 0.095 0.000 0.192 -0.080 0.000 0.000 -0.008 0.007 0.001 0.000 0.000 3.134 0.000 0.000 -1.124 0.000 0.000 0.057 -0.036 0.000 0.000 0.000 0.047 -0.226 0.000 2.643 0.360 0.000 -0.693 -0.289 0.000 0.000 -0.043 0.007 0.006 -0.022 0.095 0.000 0.360 3.159 0.000 -0.289 -1.129 0.000 0.000 -0.014 -0.025 -0.026 0.000 0.000 -1.124 0.000 0.000 1.126 0.000 0.000 -0.050 0.029 0.000 0.000 0.000 -0.048 0.192 0.000 -0.693 -0.289 0.000 0.751 0.220 0.000 0.000 0.034 -0.005 -0.005 0.022 -0.080 0.000 -0.289 -1.129 0.000 0.220 1.110 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.057 0.000 0.000 -0.050 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.036 0.000 0.000 0.029 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.043 -0.014 0.000 0.034 0.012 0.000 0.000 0.005 -0.001 -0.000 -0.004 0.007 0.000 0.007 -0.025 0.000 -0.005 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.006 -0.026 0.000 -0.005 0.025 0.000 0.000 -0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130462 Edisp (eV): -9.53661 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127586.13224126844.58505************ 0.00000 0.00000 704.36988 Hartree136583.85982136539.82426************ 0.00000 -0.00000 440.47259 E(xc) -2505.51929 -2509.38109 -2506.56664 -0.00000 -0.00000 2.12851 Local ************************255004.95940 0.00000 0.00000 -1097.20208 n-local -682.96714 -691.76717 -680.57731 -0.00000 0.00000 -2.80518 augment 154.23710 169.96957 156.16158 0.00000 0.00000 -2.51355 Kinetic 10153.05375 10373.53086 10181.64265 -0.00000 0.00000 -44.82617 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.69853 -11.24801 -8.35890 -0.00000 0.00000 0.42796 ------------------------------------------------------------------------------------- Total -5.58057 -6.09987 -3.45759 0.00000 0.00000 0.05195 in kB -2.31990 -2.53577 -1.43735 0.00000 0.00000 0.02159 external pressure = -2.10 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.609E+02 -.140E-10 0.133E+04 0.603E+02 0.292E-13 -.133E+04 0.612E+00 0.000E+00 -.136E+01 -.424E-04 0.497E-12 -.607E-03 -.480E+02 -.123E-11 0.870E+03 0.476E+02 -.767E-14 -.866E+03 0.431E+00 0.000E+00 -.317E+01 0.107E-02 -.746E-12 -.131E-02 0.884E+02 -.636E+02 0.675E+03 -.886E+02 0.632E+02 -.673E+03 0.112E+00 0.339E+00 -.245E+01 0.160E-02 0.843E-03 0.165E-02 0.884E+02 0.636E+02 0.675E+03 -.886E+02 -.632E+02 -.673E+03 0.112E+00 -.339E+00 -.245E+01 0.160E-02 -.843E-03 0.165E-02 -.863E+02 -.229E-11 0.774E+03 0.859E+02 -.231E-13 -.774E+03 0.368E+00 0.000E+00 -.622E+00 -.667E-03 0.166E-11 0.131E-02 -.596E+02 0.142E-12 0.135E+04 0.583E+02 -.266E-13 -.134E+04 0.128E+01 0.000E+00 -.251E+01 -.191E-03 0.273E-13 -.120E-02 -.554E+01 -.474E+02 0.135E+04 0.665E+01 0.478E+02 -.135E+04 -.102E+01 -.406E+00 -.305E+01 0.779E-03 -.247E-03 -.756E-03 -.554E+01 0.474E+02 0.135E+04 0.665E+01 -.478E+02 -.135E+04 -.102E+01 0.406E+00 -.305E+01 0.779E-03 0.247E-03 -.756E-03 -.577E+01 0.215E+02 0.231E+03 0.543E+01 -.209E+02 -.230E+03 0.352E+00 -.665E+00 -.110E+01 -.246E-03 0.319E-03 0.109E-03 -.577E+01 -.215E+02 0.231E+03 0.543E+01 0.209E+02 -.230E+03 0.352E+00 0.665E+00 -.110E+01 -.246E-03 -.319E-03 0.109E-03 -.133E+02 0.642E+01 -.129E+03 0.133E+02 -.583E+01 0.131E+03 0.569E-01 -.595E+00 -.197E+01 -.155E-03 0.506E-04 0.513E-03 -.133E+02 -.642E+01 -.129E+03 0.133E+02 0.583E+01 0.131E+03 0.569E-01 0.595E+00 -.197E+01 -.155E-03 -.506E-04 0.513E-03 0.104E+02 0.174E-12 -.153E+03 -.108E+02 -.752E-14 0.155E+03 0.288E+00 0.000E+00 -.151E+01 0.371E-03 0.762E-12 0.129E-03 0.498E+01 0.378E-13 -.137E+03 -.473E+01 0.335E-14 0.138E+03 -.270E+00 0.000E+00 -.129E+01 -.157E-03 -.457E-12 0.123E-02 -.763E+00 0.181E+02 -.152E+03 0.459E+00 -.180E+02 0.154E+03 0.281E+00 -.510E-01 -.191E+01 0.277E-03 -.124E-03 0.587E-03 -.763E+00 -.181E+02 -.152E+03 0.459E+00 0.180E+02 0.154E+03 0.281E+00 0.510E-01 -.191E+01 0.277E-03 0.124E-03 0.587E-03 0.575E+01 0.265E+02 0.790E+02 -.599E+01 -.285E+02 -.750E+02 0.266E+00 0.203E+01 -.413E+01 -.157E-02 -.855E-03 0.120E-02 0.575E+01 -.265E+02 0.790E+02 -.599E+01 0.285E+02 -.750E+02 0.266E+00 -.203E+01 -.413E+01 -.157E-02 0.855E-03 0.120E-02 -.143E+01 0.130E+02 0.106E+03 0.286E+01 -.135E+02 -.105E+03 -.140E+01 0.542E+00 -.549E+00 0.810E-03 0.972E-03 -.175E-02 -.143E+01 -.130E+02 0.106E+03 0.286E+01 0.135E+02 -.105E+03 -.140E+01 -.542E+00 -.549E+00 0.810E-03 -.972E-03 -.175E-02 0.220E+02 0.422E+02 -.859E+03 -.203E+02 -.428E+02 0.866E+03 -.180E+01 0.524E+00 -.693E+01 0.212E-03 -.130E-02 0.241E-02 0.220E+02 -.422E+02 -.859E+03 -.203E+02 0.428E+02 0.866E+03 -.180E+01 -.524E+00 -.693E+01 0.212E-03 0.130E-02 0.241E-02 -.670E+01 0.151E+02 -.847E+03 0.748E+01 -.138E+02 0.855E+03 -.810E+00 -.129E+01 -.769E+01 0.218E-02 -.672E-03 -.424E-02 -.670E+01 -.151E+02 -.847E+03 0.748E+01 0.138E+02 0.855E+03 -.810E+00 0.129E+01 -.769E+01 0.218E-02 0.672E-03 -.424E-02 0.125E+02 -.385E-11 0.864E+03 -.124E+02 -.987E-14 -.864E+03 -.154E+00 0.000E+00 0.126E+00 -.578E-04 -.629E-12 -.879E-03 -.670E+02 0.708E-11 0.289E+03 0.671E+02 -.421E-15 -.288E+03 -.195E+00 0.000E+00 -.779E+00 0.182E-03 -.205E-11 0.930E-03 -.485E+02 -.545E+02 0.622E+03 0.489E+02 0.548E+02 -.621E+03 -.339E+00 -.242E+00 -.695E+00 -.584E-03 0.104E-02 0.760E-03 -.485E+02 0.545E+02 0.622E+03 0.489E+02 -.548E+02 -.621E+03 -.339E+00 0.242E+00 -.695E+00 -.584E-03 -.104E-02 0.760E-03 0.140E+02 0.214E-11 0.100E+04 -.135E+02 0.266E-14 -.100E+04 -.602E+00 0.000E+00 0.570E+00 0.821E-04 0.122E-11 0.605E-03 0.271E+02 -.528E-11 0.110E+04 -.276E+02 0.133E-14 -.110E+04 0.563E+00 0.000E+00 0.620E+00 -.178E-03 0.599E-12 -.519E-04 0.479E+02 -.349E+02 0.110E+04 -.484E+02 0.353E+02 -.110E+04 0.518E+00 -.397E+00 0.103E+01 0.413E-03 -.582E-03 -.103E-02 0.479E+02 0.349E+02 0.110E+04 -.484E+02 -.353E+02 -.110E+04 0.518E+00 0.397E+00 0.103E+01 0.413E-03 0.582E-03 -.103E-02 -.139E+03 -.147E+03 -.144E+03 0.164E+03 0.177E+03 0.163E+03 -.253E+02 -.294E+02 -.181E+02 0.173E-03 0.497E-03 0.128E-02 -.139E+03 0.147E+03 -.144E+03 0.164E+03 -.177E+03 0.163E+03 -.253E+02 0.294E+02 -.181E+02 0.173E-03 -.497E-03 0.128E-02 -.128E+03 0.247E+03 -.265E+02 0.154E+03 -.283E+03 0.323E+02 -.269E+02 0.360E+02 -.578E+01 -.165E-02 0.106E-02 0.120E-02 -.128E+03 -.247E+03 -.265E+02 0.154E+03 0.283E+03 0.323E+02 -.269E+02 -.360E+02 -.578E+01 -.165E-02 -.106E-02 0.120E-02 0.237E+03 0.609E+02 -.132E+03 -.279E+03 -.672E+02 0.148E+03 0.426E+02 0.634E+01 -.162E+02 0.456E-03 0.948E-03 0.806E-03 0.237E+03 -.609E+02 -.132E+03 -.279E+03 0.672E+02 0.148E+03 0.426E+02 -.634E+01 -.162E+02 0.456E-03 -.948E-03 0.806E-03 -.922E+02 -.199E+03 -.854E+02 0.107E+03 0.237E+03 0.970E+02 -.144E+02 -.380E+02 -.117E+02 -.198E-03 -.128E-02 0.474E-03 -.922E+02 0.199E+03 -.854E+02 0.107E+03 -.237E+03 0.970E+02 -.144E+02 0.380E+02 -.117E+02 -.198E-03 0.128E-02 0.474E-03 -.656E+02 0.216E+03 -.688E+02 0.741E+02 -.256E+03 0.807E+02 -.851E+01 0.397E+02 -.120E+02 0.720E-03 0.277E-02 0.226E-02 -.656E+02 -.216E+03 -.688E+02 0.741E+02 0.256E+03 0.807E+02 -.851E+01 -.397E+02 -.120E+02 0.720E-03 -.277E-02 0.226E-02 0.204E+03 -.314E+02 0.969E+01 -.241E+03 0.425E+02 -.271E+01 0.377E+02 -.111E+02 -.699E+01 -.299E-03 -.804E-03 0.281E-02 0.204E+03 0.314E+02 0.969E+01 -.241E+03 -.425E+02 -.271E+01 0.377E+02 0.111E+02 -.699E+01 -.299E-03 0.804E-03 0.281E-02 0.158E+02 -.202E+02 0.612E+03 -.213E+02 0.307E+02 -.644E+03 0.544E+01 -.105E+02 0.328E+02 -.277E-03 0.150E-02 0.151E-02 0.158E+02 0.202E+02 0.612E+03 -.213E+02 -.307E+02 -.644E+03 0.544E+01 0.105E+02 0.328E+02 -.277E-03 -.150E-02 0.151E-02 -.671E+02 0.190E+02 0.651E+03 0.750E+02 -.181E+02 -.693E+03 -.788E+01 -.948E+00 0.413E+02 0.119E-02 -.191E-03 -.193E-02 -.671E+02 -.190E+02 0.651E+03 0.750E+02 0.181E+02 -.693E+03 -.788E+01 0.948E+00 0.413E+02 0.119E-02 0.191E-03 -.193E-02 0.131E+03 0.266E-11 -.163E+03 -.945E+02 -.157E-13 0.179E+03 -.361E+02 0.000E+00 -.162E+02 -.102E-02 -.155E-11 0.306E-02 -.372E+02 0.461E+02 0.627E+03 0.593E+02 -.285E+02 -.632E+03 -.221E+02 -.176E+02 0.563E+01 -.419E-03 0.116E-02 0.499E-03 -.372E+02 -.461E+02 0.627E+03 0.593E+02 0.285E+02 -.632E+03 -.221E+02 0.176E+02 0.563E+01 -.419E-03 -.116E-02 0.499E-03 -.186E+03 -.113E+03 -.221E+03 0.208E+03 0.110E+03 0.258E+03 -.221E+02 0.252E+01 -.369E+02 -.294E-04 0.222E-02 0.872E-03 -.186E+03 0.113E+03 -.221E+03 0.208E+03 -.110E+03 0.258E+03 -.221E+02 -.252E+01 -.369E+02 -.294E-04 -.222E-02 0.872E-03 -.232E+02 0.156E+03 -.301E+03 -.475E+01 -.149E+03 0.327E+03 0.280E+02 -.790E+01 -.260E+02 0.755E-03 0.174E-02 0.496E-03 -.232E+02 -.156E+03 -.301E+03 -.475E+01 0.149E+03 0.327E+03 0.280E+02 0.790E+01 -.260E+02 0.755E-03 -.174E-02 0.496E-03 0.477E+02 0.673E+02 0.542E+03 -.573E+02 -.424E+02 -.558E+03 0.963E+01 -.249E+02 0.161E+02 -.927E-03 0.131E-02 0.775E-04 0.477E+02 -.673E+02 0.542E+03 -.573E+02 0.424E+02 -.558E+03 0.963E+01 0.249E+02 0.161E+02 -.927E-03 -.131E-02 0.775E-04 0.738E+02 -.250E+03 -.652E+03 -.843E+02 0.285E+03 0.641E+03 0.105E+02 -.348E+02 0.113E+02 -.195E-02 -.169E-03 0.811E-03 0.738E+02 0.250E+03 -.652E+03 -.843E+02 -.285E+03 0.641E+03 0.105E+02 0.348E+02 0.113E+02 -.195E-02 0.169E-03 0.811E-03 0.133E+03 0.287E+03 -.747E+03 -.149E+03 -.321E+03 0.741E+03 0.161E+02 0.334E+02 0.631E+01 -.257E-03 -.184E-02 -.144E-02 0.133E+03 -.287E+03 -.747E+03 -.149E+03 0.321E+03 0.741E+03 0.161E+02 -.334E+02 0.631E+01 -.257E-03 0.184E-02 -.144E-02 -.260E+03 0.206E+02 -.651E+03 0.296E+03 -.155E+02 0.637E+03 -.361E+02 -.507E+01 0.137E+02 -.605E-03 0.734E-03 -.564E-03 -.260E+03 -.206E+02 -.651E+03 0.296E+03 0.155E+02 0.637E+03 -.361E+02 0.507E+01 0.137E+02 -.605E-03 -.734E-03 -.564E-03 0.183E+03 -.198E+03 -.725E+03 -.203E+03 0.226E+03 0.717E+03 0.209E+02 -.280E+02 0.807E+01 0.204E-02 -.117E-03 -.637E-03 0.183E+03 0.198E+03 -.725E+03 -.203E+03 -.226E+03 0.717E+03 0.209E+02 0.280E+02 0.807E+01 0.204E-02 0.117E-03 -.637E-03 0.135E+03 0.220E+03 -.661E+03 -.152E+03 -.247E+03 0.650E+03 0.171E+02 0.264E+02 0.111E+02 -.633E-03 -.816E-03 0.117E-02 0.135E+03 -.220E+03 -.661E+03 -.152E+03 0.247E+03 0.650E+03 0.171E+02 -.264E+02 0.111E+02 -.633E-03 0.816E-03 0.117E-02 -.280E+03 0.521E+02 -.747E+03 0.320E+03 -.593E+02 0.742E+03 -.399E+02 0.719E+01 0.528E+01 0.227E-02 -.819E-03 0.245E-03 -.280E+03 -.521E+02 -.747E+03 0.320E+03 0.593E+02 0.742E+03 -.399E+02 -.719E+01 0.528E+01 0.227E-02 0.819E-03 0.245E-03 -.147E+01 0.480E+02 -.125E+04 0.621E+01 -.470E+02 0.131E+04 -.475E+01 -.945E+00 -.532E+02 0.103E-02 0.133E-03 0.472E-02 -.147E+01 -.480E+02 -.125E+04 0.621E+01 0.470E+02 0.131E+04 -.475E+01 0.945E+00 -.532E+02 0.103E-02 -.133E-03 0.472E-02 0.321E+02 0.223E+02 -.125E+04 -.391E+02 -.236E+02 0.130E+04 0.702E+01 0.131E+01 -.536E+02 0.119E-04 -.197E-02 -.338E-02 0.321E+02 -.223E+02 -.125E+04 -.391E+02 0.236E+02 0.130E+04 0.702E+01 -.131E+01 -.536E+02 0.119E-04 0.197E-02 -.338E-02 -.131E+03 -.471E-11 -.604E+03 0.993E+02 0.275E-14 0.585E+03 0.312E+02 0.000E+00 0.185E+02 0.652E-03 -.180E-11 0.190E-02 0.139E+03 0.302E-11 -.260E+03 -.104E+03 0.148E-13 0.269E+03 -.355E+02 0.000E+00 -.862E+01 0.804E-03 0.239E-11 -.411E-03 -.143E+03 0.318E-12 -.571E+03 0.113E+03 0.860E-14 0.561E+03 0.308E+02 0.000E+00 0.100E+02 -.716E-03 0.211E-11 -.354E-03 -.264E+01 -.666E+02 0.901E+03 -.552E+01 0.990E+02 -.907E+03 0.818E+01 -.324E+02 0.553E+01 -.172E-03 -.735E-03 -.927E-03 -.264E+01 0.666E+02 0.901E+03 -.552E+01 -.990E+02 -.907E+03 0.818E+01 0.324E+02 0.553E+01 -.172E-03 0.735E-03 -.927E-03 0.125E+03 -.128E+03 -.575E+03 -.124E+03 0.127E+03 0.537E+03 -.295E+00 0.880E+00 0.383E+02 0.793E-03 -.109E-02 -.300E-03 0.125E+03 0.128E+03 -.575E+03 -.124E+03 -.127E+03 0.537E+03 -.295E+00 -.880E+00 0.383E+02 0.793E-03 0.109E-02 -.300E-03 0.101E+03 0.169E+03 -.538E+03 -.108E+03 -.170E+03 0.502E+03 0.702E+01 0.115E+01 0.357E+02 -.512E-03 -.540E-03 0.196E-02 0.101E+03 -.169E+03 -.538E+03 -.108E+03 0.170E+03 0.502E+03 0.702E+01 -.115E+01 0.357E+02 -.512E-03 0.540E-03 0.196E-02 0.139E+02 0.382E+01 0.867E+03 0.728E+01 0.588E+01 -.843E+03 -.211E+02 -.970E+01 -.238E+02 0.856E-03 -.349E-03 -.409E-03 0.139E+02 -.382E+01 0.867E+03 0.728E+01 -.588E+01 -.843E+03 -.211E+02 0.970E+01 -.238E+02 0.856E-03 0.349E-03 -.409E-03 0.630E+02 0.680E-12 0.277E+03 -.400E+02 -.160E-13 -.245E+03 -.230E+02 0.000E+00 -.322E+02 0.104E-02 0.677E-12 0.139E-02 -.133E+03 -.963E-12 -.942E+03 0.136E+03 -.130E-13 0.903E+03 -.313E+01 0.000E+00 0.399E+02 -.118E-02 0.990E-12 -.199E-03 0.404E+02 -.266E-12 0.890E+02 -.421E+02 0.314E-14 -.973E+02 0.167E+01 0.000E+00 0.832E+01 -.104E-03 -.230E-12 0.473E-03 0.909E+02 0.226E-12 -.892E+02 -.981E+02 0.178E-14 0.937E+02 0.717E+01 0.000E+00 -.453E+01 0.827E-04 -.278E-12 0.301E-03 0.535E+02 0.102E+02 0.149E+03 -.593E+02 -.104E+02 -.153E+03 0.577E+01 0.176E+00 0.376E+01 0.375E-04 0.877E-04 0.134E-04 0.535E+02 -.102E+02 0.149E+03 -.593E+02 0.104E+02 -.153E+03 0.577E+01 -.176E+00 0.376E+01 0.375E-04 -.877E-04 0.134E-04 -.142E+01 0.535E+02 0.305E+02 0.124E+01 -.588E+02 -.253E+02 0.160E+00 0.526E+01 -.519E+01 -.847E-04 0.832E-04 0.684E-04 -.142E+01 -.535E+02 0.305E+02 0.124E+01 0.588E+02 -.253E+02 0.160E+00 -.526E+01 -.519E+01 -.847E-04 -.832E-04 0.684E-04 -.423E+02 -.691E+01 0.732E+02 0.452E+02 0.528E+01 -.807E+02 -.282E+01 0.168E+01 0.754E+01 -.237E-04 0.377E-03 0.329E-03 -.423E+02 0.691E+01 0.732E+02 0.452E+02 -.528E+01 -.807E+02 -.282E+01 -.168E+01 0.754E+01 -.237E-04 -.377E-03 0.329E-03 0.199E+02 -.447E+02 -.174E+02 -.270E+02 0.481E+02 0.168E+02 0.704E+01 -.340E+01 0.574E+00 0.142E-03 0.241E-03 0.230E-03 0.199E+02 0.447E+02 -.174E+02 -.270E+02 -.481E+02 0.168E+02 0.704E+01 0.340E+01 0.574E+00 0.142E-03 -.241E-03 0.230E-03 -.651E+02 0.260E+02 -.616E+02 0.730E+02 -.249E+02 0.632E+02 -.788E+01 -.115E+01 -.157E+01 -.408E-04 0.187E-03 0.209E-03 -.651E+02 -.260E+02 -.616E+02 0.730E+02 0.249E+02 0.632E+02 -.788E+01 0.115E+01 -.157E+01 -.408E-04 -.187E-03 0.209E-03 -.325E+01 0.528E+02 0.519E+02 0.232E+01 -.569E+02 -.591E+02 0.981E+00 0.399E+01 0.718E+01 -.203E-04 0.222E-03 0.281E-03 -.325E+01 -.528E+02 0.519E+02 0.232E+01 0.569E+02 -.591E+02 0.981E+00 -.399E+01 0.718E+01 -.203E-04 -.222E-03 0.281E-03 0.929E+01 0.885E+02 0.979E+02 -.941E+01 -.964E+02 -.992E+02 0.146E+00 0.785E+01 0.132E+01 -.124E-03 -.101E-03 0.182E-04 0.929E+01 -.885E+02 0.979E+02 -.941E+01 0.964E+02 -.992E+02 0.146E+00 -.785E+01 0.132E+01 -.124E-03 0.101E-03 0.182E-04 -.148E+02 0.296E+01 0.137E+02 0.183E+02 -.183E+01 -.766E+01 -.343E+01 -.117E+01 -.600E+01 -.134E-03 0.134E-03 0.237E-03 -.148E+02 -.296E+01 0.137E+02 0.183E+02 0.183E+01 -.766E+01 -.343E+01 0.117E+01 -.600E+01 -.134E-03 -.134E-03 0.237E-03 -.348E+02 0.351E-12 -.220E+03 0.356E+02 0.191E-14 0.228E+03 -.725E+00 0.000E+00 -.850E+01 -.326E-04 -.172E-12 -.103E-04 -.952E+02 0.162E-12 -.587E+02 0.103E+03 0.108E-14 0.552E+02 -.779E+01 0.000E+00 0.350E+01 -.268E-03 -.357E-12 0.590E-03 0.440E+02 0.212E-13 0.531E+02 -.468E+02 -.216E-14 -.607E+02 0.271E+01 0.000E+00 0.764E+01 0.168E-03 0.258E-12 0.222E-03 -.395E+02 -.179E-12 -.179E+03 0.406E+02 -.169E-14 0.186E+03 -.105E+01 0.000E+00 -.695E+01 -.243E-03 0.280E-12 -.543E-03 0.935E+02 0.457E-12 -.115E+03 -.100E+03 0.915E-15 0.120E+03 0.667E+01 0.000E+00 -.521E+01 0.207E-03 0.337E-12 -.216E-03 -.105E+03 0.743E-13 -.515E+02 0.112E+03 -.624E-15 0.478E+02 -.760E+01 0.000E+00 0.379E+01 -.558E-03 0.292E-12 0.605E-04 -.507E+02 0.219E+02 0.970E+02 0.557E+02 -.243E+02 -.933E+02 -.508E+01 0.236E+01 -.378E+01 -.425E-04 -.168E-03 -.630E-04 -.507E+02 -.219E+02 0.970E+02 0.557E+02 0.243E+02 -.933E+02 -.508E+01 -.236E+01 -.378E+01 -.425E-04 0.168E-03 -.630E-04 0.197E+02 0.487E+02 0.193E+03 -.218E+02 -.548E+02 -.197E+03 0.210E+01 0.609E+01 0.401E+01 -.283E-04 -.116E-03 -.127E-03 0.197E+02 -.487E+02 0.193E+03 -.218E+02 0.548E+02 -.197E+03 0.210E+01 -.609E+01 0.401E+01 -.283E-04 0.116E-03 -.127E-03 0.627E+02 -.186E+02 -.168E+03 -.693E+02 0.167E+02 0.172E+03 0.662E+01 0.184E+01 -.449E+01 0.188E-03 -.116E-03 -.139E-03 0.627E+02 0.186E+02 -.168E+03 -.693E+02 -.167E+02 0.172E+03 0.662E+01 -.184E+01 -.449E+01 0.188E-03 0.116E-03 -.139E-03 -.981E+01 -.459E+02 -.162E+03 0.156E+02 0.492E+02 0.166E+03 -.579E+01 -.336E+01 -.376E+01 -.658E-04 -.273E-03 -.229E-03 -.981E+01 0.459E+02 -.162E+03 0.156E+02 -.492E+02 0.166E+03 -.579E+01 0.336E+01 -.376E+01 -.658E-04 0.273E-03 -.229E-03 0.455E+02 0.164E+02 -.187E+03 -.502E+02 -.138E+02 0.194E+03 0.469E+01 -.264E+01 -.615E+01 -.274E-03 0.772E-05 0.164E-03 0.455E+02 -.164E+02 -.187E+03 -.502E+02 0.138E+02 0.194E+03 0.469E+01 0.264E+01 -.615E+01 -.274E-03 -.772E-05 0.164E-03 -.116E+02 0.505E+02 -.134E+03 0.172E+02 -.536E+02 0.137E+03 -.562E+01 0.319E+01 -.231E+01 0.122E-03 -.248E-03 0.253E-03 -.116E+02 -.505E+02 -.134E+03 0.172E+02 0.536E+02 0.137E+03 -.562E+01 -.319E+01 -.231E+01 0.122E-03 0.248E-03 0.253E-03 0.177E+02 0.691E+02 0.167E+03 -.190E+02 -.767E+02 -.169E+03 0.128E+01 0.754E+01 0.165E+01 0.975E-04 -.915E-04 -.518E-04 0.177E+02 -.691E+02 0.167E+03 -.190E+02 0.767E+02 -.169E+03 0.128E+01 -.754E+01 0.165E+01 0.975E-04 0.915E-04 -.518E-04 0.458E+02 -.374E+02 0.198E+03 -.503E+02 0.423E+02 -.203E+03 0.443E+01 -.488E+01 0.437E+01 0.799E-04 -.469E-04 -.117E-03 0.458E+02 0.374E+02 0.198E+03 -.503E+02 -.423E+02 -.203E+03 0.443E+01 0.488E+01 0.437E+01 0.799E-04 0.469E-04 -.117E-03 -.169E+02 -.241E-12 0.146E+03 0.197E+02 -.100E-14 -.153E+03 -.279E+01 0.000E+00 0.679E+01 0.239E-03 0.121E-12 0.334E-04 0.626E+02 -.255E-12 -.207E+03 -.700E+02 -.153E-14 0.212E+03 0.741E+01 0.000E+00 -.413E+01 0.103E-04 0.128E-12 0.416E-04 0.852E+02 -.283E-13 0.526E+02 -.935E+02 0.833E-15 -.532E+02 0.823E+01 0.000E+00 0.570E+00 -.161E-04 0.122E-12 0.212E-03 -.823E+02 0.366E-12 -.207E+03 0.888E+02 0.155E-14 0.213E+03 -.652E+01 0.000E+00 -.545E+01 0.115E-03 0.687E-13 0.361E-04 ----------------------------------------------------------------------------------------------- 0.671E+02 0.212E-10 0.134E+03 -.441E-12 0.192E-12 0.853E-12 -.672E+02 0.000E+00 -.134E+03 0.114E-01 0.486E-11 0.310E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.93173 8.02780 1.58212 0.003318 0.000000 -0.005572 4.45306 8.02780 4.10106 0.002169 0.000000 0.001436 5.59415 13.18892 4.54851 -0.004030 -0.000099 0.009544 5.59415 2.86668 4.54851 -0.004030 0.000099 0.009544 0.03819 0.00000 4.20050 -0.006003 0.000000 0.002639 3.42083 0.00000 1.33925 0.000467 0.000000 0.000013 2.87687 4.95498 2.19414 -0.001026 -0.000570 -0.005574 2.87687 11.10062 2.19414 -0.001026 0.000570 -0.005574 8.88167 12.18956 3.26384 0.004142 -0.015879 -0.004383 8.88167 3.86604 3.26384 0.004142 0.015879 -0.004383 1.39409 12.18322 7.97589 -0.003910 -0.001468 -0.008520 1.39409 3.87238 7.97589 -0.003910 0.001468 -0.008520 8.40122 0.00000 8.23383 -0.020393 0.000000 -0.011446 3.46960 8.02780 7.99508 -0.007431 0.000000 -0.004978 6.14791 11.80964 8.21437 -0.011840 0.005249 -0.011231 6.14791 4.24596 8.21437 -0.011840 -0.005249 -0.011231 8.52662 13.36232 6.15346 0.008516 -0.003802 0.008828 8.52662 2.69328 6.15346 0.008516 0.003802 0.008828 3.78685 10.75430 5.95913 0.016169 -0.008901 0.006055 3.78685 5.30130 5.95913 0.016169 0.008901 0.006055 8.52279 13.27912 9.89278 0.004727 -0.005975 -0.023478 8.52279 2.77648 9.89278 0.004727 0.005975 -0.023478 3.55460 10.75931 9.82441 0.010234 -0.011059 -0.010264 3.55460 5.29629 9.82441 0.010234 0.011059 -0.010264 1.37094 8.02780 2.80069 0.006310 0.000000 -0.000929 7.54380 8.02780 4.89365 -0.002150 0.000000 0.000625 2.77600 14.11798 3.69087 -0.002075 0.002327 0.001205 2.77600 1.93762 3.69087 -0.002075 -0.002327 0.001205 6.45786 0.00000 1.98335 -0.004929 0.000000 0.009823 0.41827 0.00000 1.02001 -0.000505 0.000000 -0.000866 5.69303 5.70360 1.18613 -0.000657 -0.000051 0.001881 5.69303 10.35200 1.18613 -0.000657 0.000051 0.001881 4.73437 11.68580 6.60768 0.025952 0.033959 0.011263 4.73437 4.36980 6.60768 0.025952 -0.033959 0.011263 9.48383 12.28137 6.43508 0.002520 -0.001362 0.007503 9.48383 3.77423 6.43508 0.002520 0.001362 0.007503 7.18450 13.07256 6.66059 -0.000551 -0.004503 0.002040 7.18450 2.98304 6.66059 -0.000551 0.004503 0.002040 9.04128 14.68436 6.60896 -0.012001 0.001965 0.002058 9.04128 1.37124 6.60896 -0.012001 -0.001965 0.002058 3.99373 9.36749 6.43147 -0.018782 -0.025168 -0.016836 3.99373 6.68811 6.43147 -0.018782 0.025168 -0.016836 2.37115 11.20239 6.20724 -0.011139 0.011037 0.014077 2.37115 4.85321 6.20724 -0.011139 -0.011037 0.014077 8.41398 13.49318 4.62559 0.005578 0.013338 0.001278 8.41398 2.56242 4.62559 0.005578 -0.013338 0.001278 4.03371 10.77618 4.47988 0.003692 -0.009135 -0.034221 4.03371 5.27942 4.47988 0.003692 0.009135 -0.034221 1.51198 8.02780 7.09940 0.011649 0.000000 0.008482 7.79261 10.51435 3.22046 -0.024943 -0.013761 -0.000759 7.79261 5.54125 3.22046 -0.024943 0.013761 -0.000759 2.09545 14.01511 7.10060 -0.002055 -0.001645 -0.005089 2.09545 2.04049 7.10060 -0.002055 0.001645 -0.005089 7.28022 10.14550 7.47847 -0.012770 0.012484 0.010121 7.28022 5.91010 7.47847 -0.012770 -0.012484 0.010121 0.80720 10.99874 4.01106 0.004937 -0.006348 0.016279 0.80720 5.05686 4.01106 0.004937 0.006348 0.016279 2.95268 11.99302 9.18462 -0.004890 -0.006238 -0.002383 2.95268 4.06258 9.18462 -0.004890 0.006238 -0.002383 7.74506 12.06700 9.41968 0.009663 0.012479 0.014145 7.74506 3.98860 9.41968 0.009663 -0.012479 0.014145 0.23993 13.24302 9.19235 -0.013799 0.024437 0.003849 0.23993 2.81258 9.19235 -0.013799 -0.024437 0.003849 7.77131 14.50784 9.37958 0.020025 -0.021767 -0.000978 7.77131 1.54776 9.37958 0.020025 0.021767 -0.000978 2.84026 9.56701 9.15619 -0.002162 0.013044 -0.008541 2.84026 6.48859 9.15619 -0.002162 -0.013044 -0.008541 4.98864 10.71687 9.41909 -0.005550 -0.012744 0.011961 4.98864 5.33873 9.41909 -0.005550 0.012744 0.011961 8.64979 13.31498 11.32599 -0.004046 0.000376 0.023627 8.64979 2.74062 11.32599 -0.004046 -0.000376 0.023627 3.36665 10.72491 11.24823 0.001936 0.012089 0.007693 3.36665 5.33069 11.24823 0.001936 -0.012089 0.007693 5.35534 8.02780 8.74430 0.015788 0.000000 -0.009004 6.51835 0.00000 7.33270 0.008488 0.000000 0.007093 0.75289 0.00000 8.81507 -0.006488 0.000000 0.002605 0.59773 2.95675 2.00493 0.008293 -0.012986 0.005495 0.59773 13.09885 2.00493 0.008293 0.012986 0.005495 5.28099 13.64016 8.74713 0.003608 -0.010905 -0.018838 5.28099 2.41544 8.74713 0.003608 0.010905 -0.018838 0.40894 10.38467 8.60495 0.010107 0.003072 -0.002355 0.40894 5.67093 8.60495 0.010107 -0.003072 -0.002355 7.30383 3.10506 2.05492 -0.006197 -0.003582 -0.003489 7.30383 12.95054 2.05492 -0.006197 0.003582 -0.003489 5.35801 0.00000 4.81186 0.010438 0.000000 -0.009117 1.02341 0.00000 11.39288 -0.020430 0.000000 0.013212 1.29782 8.02780 6.15427 -0.019056 0.000000 0.020479 0.67577 8.02780 7.59483 -0.007094 0.000000 -0.011580 6.94418 10.47131 2.67306 0.025627 -0.003713 0.000530 6.94418 5.58429 2.67306 0.025627 0.003713 0.000530 7.75524 9.79494 3.91180 0.006973 0.003863 -0.017322 7.75524 6.26066 3.91180 0.006973 -0.003863 -0.017322 2.40556 13.82419 6.19333 0.003208 0.005637 0.003413 2.40556 2.23141 6.19333 0.003208 -0.005637 0.003413 1.20793 14.43982 6.99223 -0.007961 -0.002688 0.005100 1.20793 1.61578 6.99223 -0.007961 0.002688 0.005100 8.24206 10.27364 7.64174 0.013154 -0.017280 0.008582 8.24206 5.78196 7.64174 0.013154 0.017280 0.008582 7.18792 9.68112 6.62589 0.018121 -0.001840 0.003439 7.18792 6.37448 6.62589 0.018121 0.001840 0.003439 0.79481 10.02517 3.85771 0.001935 0.015063 0.002556 0.79481 6.03043 3.85771 0.001935 -0.015063 0.002556 1.31268 11.14536 4.87808 -0.009840 -0.008994 -0.026210 1.31268 4.91024 4.87808 -0.009840 0.008994 -0.026210 5.45930 8.02780 9.71003 -0.001348 0.000000 -0.008825 6.24533 8.02780 8.36152 -0.005805 0.000000 -0.010016 6.17425 0.00000 6.41467 -0.001142 0.000000 0.007495 0.91976 0.00000 9.81002 0.003841 0.000000 -0.027426 5.74116 0.00000 7.91600 0.006257 0.000000 -0.005885 1.62179 0.00000 8.38730 -0.002071 0.000000 0.025280 1.35786 2.59535 2.57139 -0.014473 0.009263 -0.008612 1.35786 13.46025 2.57139 -0.014473 -0.009263 -0.008612 0.32511 2.14789 1.48884 0.000748 0.004496 0.005557 0.32511 13.90771 1.48884 0.000748 -0.004496 0.005557 4.50790 13.42993 9.31255 0.008958 0.002631 -0.006094 4.50790 2.62567 9.31255 0.008958 -0.002631 -0.006094 6.01452 14.07070 9.26274 -0.010026 -0.000109 0.004669 6.01452 1.98490 9.26274 -0.010026 0.000109 0.004669 9.46427 10.69450 9.36022 0.009017 0.001093 0.011969 9.46427 5.36110 9.36022 0.009017 -0.001093 0.011969 1.23811 9.92270 8.96658 0.005049 0.000977 0.004369 1.23811 6.13290 8.96658 0.005049 -0.000977 0.004369 7.12599 2.15719 1.83034 0.000101 0.001282 0.004635 7.12599 13.89841 1.83034 0.000101 -0.001282 0.004635 6.74166 3.69704 1.49966 -0.000914 0.008912 0.003788 6.74166 12.35856 1.49966 -0.000914 -0.008912 0.003788 5.71258 0.00000 3.87772 -0.006636 0.000000 0.001466 0.18904 0.00000 11.89129 -0.006235 0.000000 -0.002888 4.38486 0.00000 4.72250 -0.018877 0.000000 -0.000420 1.75150 0.00000 12.03150 -0.026838 0.000000 0.003645 ----------------------------------------------------------------------------------- total drift: -0.045513 0.000000 -0.000580 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4572738821 eV energy without entropy= -680.4572738821 energy(sigma->0) = -680.45727388 d Force = 0.5132561E-03[ 0.357E-03, 0.670E-03] d Energy = 0.5495089E-03-0.363E-04 d Force = 0.4876408E+00[ 0.489E+00, 0.486E+00] d Ewald = 0.4876395E+00 0.137E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000550 1 .order -0.000513 -0.000670 -0.000357 (g-gl).g = 0.353E-02 g.g = 0.383E-02 gl.gl = 0.313E-02 g(Force) = 0.383E-02 g(Stress)= 0.000E+00 ortho =-0.742E-04 gamma = 1.12859 trial = 0.17868 opt step = 0.38260 (harmonic = 0.38260) maximal distance =0.00302743 next E = -680.457441 (d E = -0.00072) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5177423E-04 (-0.1604718E-01) number of electron 559.9999984 magnetization augmentation part 34.9571319 magnetization free energy = -0.670920616133E+03 energy without entropy= -0.670920616133E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3342106E-03 (-0.3917219E-03) number of electron 559.9999984 magnetization augmentation part 34.9573920 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9939 0.9939 free energy = -0.670920950344E+03 energy without entropy= -0.670920950344E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2671808E-04 (-0.1096445E-04) number of electron 559.9999984 magnetization augmentation part 34.9572491 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3813 0.9909 1.7718 free energy = -0.670920923626E+03 energy without entropy= -0.670920923626E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2154004E-05 (-0.8629260E-05) number of electron 559.9999984 magnetization augmentation part 34.9572491 magnetization free energy = -0.670920921472E+03 energy without entropy= -0.670920921472E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0942 2 -39.8316 3 -39.5945 4 -39.5945 5 -39.9255 6 -40.5898 7 -40.4962 8 -40.4962 9 -44.2113 10 -44.2113 11 -42.3895 12 -42.3895 13 -42.3472 14 -42.3725 15 -42.3155 16 -42.3155 17 -99.0740 18 -99.0740 19 -98.7446 20 -98.7446 21 -97.1198 22 -97.1198 23 -97.1930 24 -97.1930 25 -98.1846 26 -98.3711 27 -98.2041 28 -98.2041 29 -98.1020 30 -97.5114 31 -98.1362 32 -98.1362 33 -78.2860 34 -78.2860 35 -78.5233 36 -78.5233 37 -78.5169 38 -78.5169 39 -78.6903 40 -78.6903 41 -78.2917 42 -78.2917 43 -78.4331 44 -78.4331 45 -78.9752 46 -78.9752 47 -78.2699 48 -78.2699 49 -79.3725 50 -80.3037 51 -80.3037 52 -78.9207 53 -78.9207 54 -79.0302 55 -79.0302 56 -79.9877 57 -79.9877 58 -76.9942 59 -76.9942 60 -76.9038 61 -76.9038 62 -76.8444 63 -76.8444 64 -77.0117 65 -77.0117 66 -77.1782 67 -77.1782 68 -76.9094 69 -76.9094 70 -76.1967 71 -76.1967 72 -76.2624 73 -76.2624 74 -78.5402 75 -78.6181 76 -77.9879 77 -80.2173 78 -80.2173 79 -78.1415 80 -78.1415 81 -78.5240 82 -78.5240 83 -80.3642 84 -80.3642 85 -79.5700 86 -77.9741 87 -43.4379 88 -43.1979 89 -43.3125 90 -43.3125 91 -43.5483 92 -43.5483 93 -42.7863 94 -42.7863 95 -42.4262 96 -42.4262 97 -42.4566 98 -42.4566 99 -42.9023 100 -42.9023 101 -43.6333 102 -43.6333 103 -42.6483 104 -42.6483 105 -42.3510 106 -42.5061 107 -42.3329 108 -40.8676 109 -42.5568 110 -42.2813 111 -43.2276 112 -43.2276 113 -43.4071 114 -43.4071 115 -41.7499 116 -41.7499 117 -41.4163 118 -41.4163 119 -42.1313 120 -42.1313 121 -41.3731 122 -41.3731 123 -43.6748 124 -43.6748 125 -43.8006 126 -43.8006 127 -42.9109 128 -41.7633 129 -43.4484 130 -42.0400 E-fermi : -2.6584 XC(G=0): -3.8756 alpha+bet : -3.0568 Fermi energy: -2.6584080864 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7949 2.00000 2 -33.3048 2.00000 3 -33.2190 2.00000 4 -33.2189 2.00000 5 -32.6417 2.00000 6 -32.5591 2.00000 7 -32.3370 2.00000 8 -32.3366 2.00000 9 -27.5032 2.00000 10 -27.4958 2.00000 11 -27.1180 2.00000 12 -27.1106 2.00000 13 -25.5488 2.00000 14 -25.5424 2.00000 15 -25.4657 2.00000 16 -25.4601 2.00000 17 -25.0003 2.00000 18 -24.9984 2.00000 19 -24.7937 2.00000 20 -24.7908 2.00000 21 -24.7589 2.00000 22 -24.7570 2.00000 23 -24.5064 2.00000 24 -24.5047 2.00000 25 -24.2434 2.00000 26 -24.0868 2.00000 27 -23.7435 2.00000 28 -23.7144 2.00000 29 -23.7006 2.00000 30 -23.6862 2.00000 31 -23.3856 2.00000 32 -23.3489 2.00000 33 -23.3352 2.00000 34 -23.2999 2.00000 35 -23.2893 2.00000 36 -23.2620 2.00000 37 -23.1954 2.00000 38 -23.1816 2.00000 39 -23.0841 2.00000 40 -23.0776 2.00000 41 -23.0301 2.00000 42 -22.9745 2.00000 43 -22.9231 2.00000 44 -22.9085 2.00000 45 -22.8614 2.00000 46 -22.7777 2.00000 47 -22.7717 2.00000 48 -22.7479 2.00000 49 -22.7395 2.00000 50 -22.4203 2.00000 51 -21.4767 2.00000 52 -21.4645 2.00000 53 -21.4031 2.00000 54 -21.3963 2.00000 55 -21.3512 2.00000 56 -21.3433 2.00000 57 -21.3244 2.00000 58 -21.2991 2.00000 59 -21.2812 2.00000 60 -21.2702 2.00000 61 -21.2526 2.00000 62 -21.2384 2.00000 63 -18.0060 2.00000 64 -17.9061 2.00000 65 -17.8378 2.00000 66 -17.7892 2.00000 67 -17.7739 2.00000 68 -17.6814 2.00000 69 -17.6674 2.00000 70 -17.3065 2.00000 71 -17.2364 2.00000 72 -17.1808 2.00000 73 -17.1459 2.00000 74 -16.8333 2.00000 75 -16.7873 2.00000 76 -16.7630 2.00000 77 -16.7377 2.00000 78 -16.7224 2.00000 79 -16.7142 2.00000 80 -16.6472 2.00000 81 -16.6457 2.00000 82 -16.5425 2.00000 83 -16.1681 2.00000 84 -16.1589 2.00000 85 -16.0950 2.00000 86 -16.0694 2.00000 87 -16.0586 2.00000 88 -16.0395 2.00000 89 -15.8988 2.00000 90 -15.8814 2.00000 91 -15.8597 2.00000 92 -15.8532 2.00000 93 -15.8397 2.00000 94 -15.8344 2.00000 95 -13.4691 2.00000 96 -13.3137 2.00000 97 -13.1968 2.00000 98 -13.1144 2.00000 99 -12.9974 2.00000 100 -12.8302 2.00000 101 -12.6541 2.00000 102 -12.5548 2.00000 103 -12.4131 2.00000 104 -12.3616 2.00000 105 -12.2352 2.00000 106 -12.2229 2.00000 107 -12.1758 2.00000 108 -12.0333 2.00000 109 -11.8536 2.00000 110 -11.8397 2.00000 111 -11.7290 2.00000 112 -11.6589 2.00000 113 -11.6551 2.00000 114 -11.5994 2.00000 115 -11.5402 2.00000 116 -11.3596 2.00000 117 -11.3156 2.00000 118 -11.1716 2.00000 119 -11.0895 2.00000 120 -11.0217 2.00000 121 -10.9591 2.00000 122 -10.9512 2.00000 123 -10.8835 2.00000 124 -10.8546 2.00000 125 -10.7501 2.00000 126 -10.7474 2.00000 127 -10.7036 2.00000 128 -10.6568 2.00000 129 -10.5942 2.00000 130 -10.5888 2.00000 131 -10.4951 2.00000 132 -10.4306 2.00000 133 -10.4004 2.00000 134 -10.2191 2.00000 135 -10.1819 2.00000 136 -10.1001 2.00000 137 -10.0856 2.00000 138 -10.0567 2.00000 139 -9.9640 2.00000 140 -9.9525 2.00000 141 -9.6984 2.00000 142 -9.6575 2.00000 143 -9.5244 2.00000 144 -9.4215 2.00000 145 -9.3708 2.00000 146 -9.3697 2.00000 147 -9.3489 2.00000 148 -9.2738 2.00000 149 -9.2296 2.00000 150 -8.9706 2.00000 151 -8.9680 2.00000 152 -8.9053 2.00000 153 -8.8914 2.00000 154 -8.6787 2.00000 155 -8.4036 2.00000 156 -8.3672 2.00000 157 -8.3470 2.00000 158 -8.3108 2.00000 159 -8.2183 2.00000 160 -8.1608 2.00000 161 -8.0419 2.00000 162 -8.0059 2.00000 163 -7.9576 2.00000 164 -7.8941 2.00000 165 -7.8890 2.00000 166 -7.8335 2.00000 167 -7.8085 2.00000 168 -7.7719 2.00000 169 -7.7343 2.00000 170 -7.6537 2.00000 171 -7.6472 2.00000 172 -7.5803 2.00000 173 -7.5032 2.00000 174 -7.4578 2.00000 175 -7.4508 2.00000 176 -7.3398 2.00000 177 -7.3247 2.00000 178 -7.2835 2.00000 179 -7.2759 2.00000 180 -7.2443 2.00000 181 -7.2184 2.00000 182 -7.2074 2.00000 183 -7.1765 2.00000 184 -7.1081 2.00000 185 -7.0825 2.00000 186 -7.0666 2.00000 187 -6.9957 2.00000 188 -6.9777 2.00000 189 -6.9310 2.00000 190 -6.9111 2.00000 191 -6.9007 2.00000 192 -6.8368 2.00000 193 -6.7644 2.00000 194 -6.7137 2.00000 195 -6.6961 2.00000 196 -6.6594 2.00000 197 -6.6246 2.00000 198 -6.5534 2.00000 199 -6.4461 2.00000 200 -6.4288 2.00000 201 -6.4185 2.00000 202 -6.3455 2.00000 203 -6.2348 2.00000 204 -6.2313 2.00000 205 -6.2110 2.00000 206 -6.1311 2.00000 207 -6.1285 2.00000 208 -6.0943 2.00000 209 -6.0827 2.00000 210 -6.0714 2.00000 211 -6.0492 2.00000 212 -6.0313 2.00000 213 -6.0250 2.00000 214 -6.0101 2.00000 215 -6.0074 2.00000 216 -5.9822 2.00000 217 -5.9569 2.00000 218 -5.9410 2.00000 219 -5.9271 2.00000 220 -5.8933 2.00000 221 -5.8885 2.00000 222 -5.8793 2.00000 223 -5.8274 2.00000 224 -5.8188 2.00000 225 -5.7918 2.00000 226 -5.7790 2.00000 227 -5.7710 2.00000 228 -5.7319 2.00000 229 -5.7080 2.00000 230 -5.6852 2.00000 231 -5.6573 2.00000 232 -5.6440 2.00000 233 -5.6348 2.00000 234 -5.5306 2.00000 235 -5.5062 2.00000 236 -5.4715 2.00000 237 -5.3927 2.00000 238 -5.3133 2.00000 239 -5.2863 2.00000 240 -5.2597 2.00000 241 -5.2034 2.00000 242 -5.1724 2.00000 243 -5.1487 2.00000 244 -5.1433 2.00000 245 -5.1297 2.00000 246 -5.0989 2.00000 247 -5.0938 2.00000 248 -5.0798 2.00000 249 -5.0585 2.00000 250 -5.0406 2.00000 251 -5.0193 2.00000 252 -5.0128 2.00000 253 -4.9946 2.00000 254 -4.9874 2.00000 255 -4.9613 2.00000 256 -4.9158 2.00000 257 -4.8804 2.00000 258 -4.8339 2.00000 259 -4.8037 2.00000 260 -4.8015 2.00000 261 -4.7890 2.00000 262 -4.7441 2.00000 263 -4.7357 2.00000 264 -4.7059 2.00000 265 -4.6855 2.00000 266 -4.5760 2.00000 267 -4.4828 2.00000 268 -4.3778 2.00000 269 -3.8842 2.00000 270 -3.7125 2.00000 271 -3.6202 2.00000 272 -3.4801 2.00000 273 -3.1218 2.00000 274 -3.0730 2.00000 275 -3.0698 2.00000 276 -3.0405 2.00000 277 -3.0370 2.00000 278 -2.9579 2.00000 279 -2.9248 2.00000 280 -2.9089 2.00000 281 -0.5665 0.00000 282 0.2180 0.00000 283 0.2545 0.00000 284 0.7031 0.00000 285 1.1255 0.00000 286 1.1719 0.00000 287 1.1975 0.00000 288 1.3537 0.00000 289 1.4625 0.00000 290 1.5526 0.00000 291 1.7181 0.00000 292 1.7508 0.00000 293 1.8109 0.00000 294 1.8541 0.00000 295 1.9689 0.00000 296 2.0349 0.00000 297 2.0818 0.00000 298 2.1842 0.00000 299 2.2307 0.00000 300 2.2478 0.00000 301 2.3407 0.00000 302 2.3793 0.00000 303 2.4384 0.00000 304 2.4634 0.00000 305 2.5698 0.00000 306 2.6320 0.00000 307 2.6999 0.00000 308 2.7783 0.00000 309 2.7888 0.00000 310 2.8069 0.00000 311 2.8499 0.00000 312 2.8626 0.00000 313 2.9048 0.00000 314 2.9662 0.00000 315 3.0460 0.00000 316 3.0564 0.00000 317 3.1360 0.00000 318 3.1585 0.00000 319 3.1703 0.00000 320 3.1983 0.00000 321 3.2834 0.00000 322 3.2844 0.00000 323 3.3336 0.00000 324 3.3743 0.00000 325 3.4256 0.00000 326 3.4269 0.00000 327 3.4956 0.00000 328 3.4981 0.00000 329 3.5586 0.00000 330 3.5637 0.00000 331 3.6167 0.00000 332 3.6650 0.00000 333 3.6660 0.00000 334 3.7128 0.00000 335 3.7256 0.00000 336 3.7459 0.00000 337 3.7802 0.00000 338 3.8142 0.00000 339 3.8712 0.00000 340 3.8896 0.00000 341 3.9201 0.00000 342 3.9328 0.00000 343 3.9889 0.00000 344 4.0142 0.00000 345 4.0264 0.00000 346 4.0491 0.00000 347 4.0491 0.00000 348 4.0894 0.00000 349 4.1126 0.00000 350 4.1281 0.00000 351 4.1791 0.00000 352 4.1803 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7949 2.00000 2 -33.3048 2.00000 3 -33.2190 2.00000 4 -33.2189 2.00000 5 -32.6417 2.00000 6 -32.5591 2.00000 7 -32.3370 2.00000 8 -32.3366 2.00000 9 -27.5031 2.00000 10 -27.4957 2.00000 11 -27.1182 2.00000 12 -27.1108 2.00000 13 -25.5479 2.00000 14 -25.5414 2.00000 15 -25.4667 2.00000 16 -25.4612 2.00000 17 -25.0004 2.00000 18 -24.9985 2.00000 19 -24.7937 2.00000 20 -24.7908 2.00000 21 -24.7590 2.00000 22 -24.7571 2.00000 23 -24.5061 2.00000 24 -24.5043 2.00000 25 -24.2434 2.00000 26 -24.0869 2.00000 27 -23.7427 2.00000 28 -23.7136 2.00000 29 -23.7030 2.00000 30 -23.6883 2.00000 31 -23.3849 2.00000 32 -23.3477 2.00000 33 -23.3330 2.00000 34 -23.3004 2.00000 35 -23.2882 2.00000 36 -23.2622 2.00000 37 -23.1955 2.00000 38 -23.1818 2.00000 39 -23.0816 2.00000 40 -23.0763 2.00000 41 -23.0299 2.00000 42 -22.9757 2.00000 43 -22.9259 2.00000 44 -22.9103 2.00000 45 -22.8614 2.00000 46 -22.7772 2.00000 47 -22.7710 2.00000 48 -22.7488 2.00000 49 -22.7404 2.00000 50 -22.4203 2.00000 51 -21.4731 2.00000 52 -21.4612 2.00000 53 -21.3876 2.00000 54 -21.3841 2.00000 55 -21.3625 2.00000 56 -21.3508 2.00000 57 -21.3304 2.00000 58 -21.3058 2.00000 59 -21.2831 2.00000 60 -21.2715 2.00000 61 -21.2524 2.00000 62 -21.2384 2.00000 63 -18.0095 2.00000 64 -17.9060 2.00000 65 -17.8379 2.00000 66 -17.7824 2.00000 67 -17.7744 2.00000 68 -17.6894 2.00000 69 -17.6766 2.00000 70 -17.3060 2.00000 71 -17.2361 2.00000 72 -17.1500 2.00000 73 -17.1437 2.00000 74 -16.8332 2.00000 75 -16.7870 2.00000 76 -16.7629 2.00000 77 -16.7369 2.00000 78 -16.7226 2.00000 79 -16.7158 2.00000 80 -16.6460 2.00000 81 -16.6451 2.00000 82 -16.5632 2.00000 83 -16.1671 2.00000 84 -16.1597 2.00000 85 -16.0952 2.00000 86 -16.0709 2.00000 87 -16.0593 2.00000 88 -16.0394 2.00000 89 -15.8980 2.00000 90 -15.8818 2.00000 91 -15.8597 2.00000 92 -15.8514 2.00000 93 -15.8403 2.00000 94 -15.8345 2.00000 95 -13.4205 2.00000 96 -13.2633 2.00000 97 -13.1870 2.00000 98 -13.1198 2.00000 99 -13.0555 2.00000 100 -12.9129 2.00000 101 -12.6506 2.00000 102 -12.5546 2.00000 103 -12.4101 2.00000 104 -12.3600 2.00000 105 -12.2356 2.00000 106 -12.2220 2.00000 107 -12.1760 2.00000 108 -12.0310 2.00000 109 -11.8730 2.00000 110 -11.8707 2.00000 111 -11.7457 2.00000 112 -11.6540 2.00000 113 -11.6221 2.00000 114 -11.5272 2.00000 115 -11.5244 2.00000 116 -11.3543 2.00000 117 -11.3241 2.00000 118 -11.1962 2.00000 119 -11.0987 2.00000 120 -11.0588 2.00000 121 -10.9254 2.00000 122 -10.9027 2.00000 123 -10.8925 2.00000 124 -10.8425 2.00000 125 -10.8047 2.00000 126 -10.7971 2.00000 127 -10.7463 2.00000 128 -10.6562 2.00000 129 -10.5829 2.00000 130 -10.5677 2.00000 131 -10.4433 2.00000 132 -10.4346 2.00000 133 -10.3793 2.00000 134 -10.1862 2.00000 135 -10.1731 2.00000 136 -10.0945 2.00000 137 -10.0938 2.00000 138 -10.0598 2.00000 139 -9.9776 2.00000 140 -9.9482 2.00000 141 -9.7171 2.00000 142 -9.6791 2.00000 143 -9.5359 2.00000 144 -9.4250 2.00000 145 -9.4094 2.00000 146 -9.3538 2.00000 147 -9.3054 2.00000 148 -9.2717 2.00000 149 -9.1194 2.00000 150 -9.0426 2.00000 151 -8.9717 2.00000 152 -8.9365 2.00000 153 -8.8903 2.00000 154 -8.6541 2.00000 155 -8.4471 2.00000 156 -8.3964 2.00000 157 -8.3748 2.00000 158 -8.2888 2.00000 159 -8.2112 2.00000 160 -8.1558 2.00000 161 -7.9919 2.00000 162 -7.9845 2.00000 163 -7.9509 2.00000 164 -7.9433 2.00000 165 -7.9091 2.00000 166 -7.8372 2.00000 167 -7.7740 2.00000 168 -7.7654 2.00000 169 -7.7298 2.00000 170 -7.6395 2.00000 171 -7.6286 2.00000 172 -7.5678 2.00000 173 -7.4996 2.00000 174 -7.4829 2.00000 175 -7.4740 2.00000 176 -7.4096 2.00000 177 -7.3911 2.00000 178 -7.2828 2.00000 179 -7.2294 2.00000 180 -7.2119 2.00000 181 -7.1789 2.00000 182 -7.1665 2.00000 183 -7.1213 2.00000 184 -7.0822 2.00000 185 -7.0664 2.00000 186 -7.0431 2.00000 187 -7.0225 2.00000 188 -6.9459 2.00000 189 -6.9428 2.00000 190 -6.8928 2.00000 191 -6.8927 2.00000 192 -6.8203 2.00000 193 -6.8192 2.00000 194 -6.7293 2.00000 195 -6.7236 2.00000 196 -6.7033 2.00000 197 -6.6676 2.00000 198 -6.5515 2.00000 199 -6.4626 2.00000 200 -6.3949 2.00000 201 -6.3454 2.00000 202 -6.3126 2.00000 203 -6.2694 2.00000 204 -6.2325 2.00000 205 -6.1968 2.00000 206 -6.1521 2.00000 207 -6.1207 2.00000 208 -6.0949 2.00000 209 -6.0592 2.00000 210 -6.0441 2.00000 211 -6.0393 2.00000 212 -6.0380 2.00000 213 -6.0246 2.00000 214 -6.0092 2.00000 215 -6.0000 2.00000 216 -5.9901 2.00000 217 -5.9724 2.00000 218 -5.9663 2.00000 219 -5.9409 2.00000 220 -5.9199 2.00000 221 -5.8760 2.00000 222 -5.8596 2.00000 223 -5.8560 2.00000 224 -5.8184 2.00000 225 -5.7947 2.00000 226 -5.7734 2.00000 227 -5.7718 2.00000 228 -5.7630 2.00000 229 -5.7253 2.00000 230 -5.6950 2.00000 231 -5.6774 2.00000 232 -5.6466 2.00000 233 -5.6057 2.00000 234 -5.4854 2.00000 235 -5.4746 2.00000 236 -5.4672 2.00000 237 -5.3827 2.00000 238 -5.3347 2.00000 239 -5.2805 2.00000 240 -5.2703 2.00000 241 -5.1795 2.00000 242 -5.1687 2.00000 243 -5.1652 2.00000 244 -5.1548 2.00000 245 -5.1516 2.00000 246 -5.1178 2.00000 247 -5.1168 2.00000 248 -5.1047 2.00000 249 -5.0771 2.00000 250 -5.0517 2.00000 251 -5.0385 2.00000 252 -5.0116 2.00000 253 -5.0067 2.00000 254 -4.9635 2.00000 255 -4.9063 2.00000 256 -4.9057 2.00000 257 -4.8873 2.00000 258 -4.8772 2.00000 259 -4.8241 2.00000 260 -4.8105 2.00000 261 -4.7908 2.00000 262 -4.7469 2.00000 263 -4.7442 2.00000 264 -4.7053 2.00000 265 -4.6941 2.00000 266 -4.5748 2.00000 267 -4.4827 2.00000 268 -4.3802 2.00000 269 -3.8264 2.00000 270 -3.6712 2.00000 271 -3.6607 2.00000 272 -3.5320 2.00000 273 -3.1256 2.00000 274 -3.0825 2.00000 275 -3.0646 2.00000 276 -3.0489 2.00000 277 -3.0066 2.00000 278 -2.9442 2.00000 279 -2.9422 2.00000 280 -2.9227 2.00000 281 -0.0741 0.00000 282 -0.0413 0.00000 283 0.5449 0.00000 284 0.7139 0.00000 285 0.7422 0.00000 286 0.9016 0.00000 287 0.9401 0.00000 288 1.2224 0.00000 289 1.6038 0.00000 290 1.7083 0.00000 291 1.7220 0.00000 292 1.7726 0.00000 293 1.8595 0.00000 294 1.8838 0.00000 295 1.9660 0.00000 296 2.0709 0.00000 297 2.1119 0.00000 298 2.1429 0.00000 299 2.2226 0.00000 300 2.3453 0.00000 301 2.3752 0.00000 302 2.4203 0.00000 303 2.5091 0.00000 304 2.5350 0.00000 305 2.5901 0.00000 306 2.6367 0.00000 307 2.6818 0.00000 308 2.6834 0.00000 309 2.7635 0.00000 310 2.7914 0.00000 311 2.8273 0.00000 312 2.8911 0.00000 313 2.9093 0.00000 314 2.9929 0.00000 315 3.0259 0.00000 316 3.0998 0.00000 317 3.1650 0.00000 318 3.1669 0.00000 319 3.2148 0.00000 320 3.2230 0.00000 321 3.2379 0.00000 322 3.2680 0.00000 323 3.2701 0.00000 324 3.3556 0.00000 325 3.3816 0.00000 326 3.4137 0.00000 327 3.4466 0.00000 328 3.4681 0.00000 329 3.5360 0.00000 330 3.5695 0.00000 331 3.6060 0.00000 332 3.6507 0.00000 333 3.6738 0.00000 334 3.7254 0.00000 335 3.7463 0.00000 336 3.7564 0.00000 337 3.7719 0.00000 338 3.8034 0.00000 339 3.8054 0.00000 340 3.8173 0.00000 341 3.8683 0.00000 342 3.8894 0.00000 343 3.9110 0.00000 344 3.9198 0.00000 345 3.9646 0.00000 346 4.0433 0.00000 347 4.0532 0.00000 348 4.0930 0.00000 349 4.1075 0.00000 350 4.1213 0.00000 351 4.1551 0.00000 352 4.1699 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.094 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.094 -1.336 0.000 0.003 -0.002 0.000 0.003 -0.002 0.000 0.000 -18.261 0.000 -0.000 -17.962 0.000 -0.000 0.001 0.003 0.000 -18.266 0.007 0.000 -17.966 0.007 -0.001 -0.002 -0.000 0.007 -18.258 -0.000 0.007 -17.959 0.000 0.000 -17.962 0.000 -0.000 -17.660 0.000 -0.000 0.001 0.003 0.000 -17.966 0.007 0.000 -17.665 0.006 -0.001 -0.002 -0.000 0.007 -17.959 -0.000 0.006 -17.658 -0.000 -0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 0.000 0.000 0.002 0.000 0.000 0.002 0.000 0.000 -0.003 -0.001 0.000 0.003 0.001 0.000 0.003 0.001 0.006 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.022 0.000 -0.048 0.022 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.197 0.000 -0.226 0.095 0.000 0.192 -0.080 0.000 0.000 -0.008 0.007 0.001 0.000 0.000 3.135 0.000 0.000 -1.125 0.000 0.000 0.057 -0.036 0.000 0.000 0.000 0.047 -0.226 0.000 2.643 0.360 0.000 -0.693 -0.289 0.000 0.000 -0.043 0.007 0.006 -0.022 0.095 0.000 0.360 3.158 0.000 -0.289 -1.129 0.000 0.000 -0.014 -0.025 -0.026 0.000 0.000 -1.125 0.000 0.000 1.126 0.000 0.000 -0.049 0.029 0.000 0.000 0.000 -0.048 0.192 0.000 -0.693 -0.289 0.000 0.751 0.220 0.000 0.000 0.034 -0.005 -0.006 0.022 -0.080 0.000 -0.289 -1.129 0.000 0.220 1.110 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.057 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.036 0.000 0.000 0.029 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.043 -0.014 0.000 0.034 0.012 0.000 0.000 0.005 -0.001 -0.000 -0.004 0.007 0.000 0.007 -0.025 0.000 -0.005 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.006 -0.026 0.000 -0.006 0.025 0.000 0.000 -0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130456 Edisp (eV): -9.53666 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127586.90112126843.69407************ -0.00000 0.00000 705.01765 Hartree136583.71017136538.46021************ 0.00000 -0.00000 440.69083 E(xc) -2505.51607 -2509.37816 -2506.56165 0.00000 0.00000 2.12926 Local ************************255004.75862 0.00000 0.00000 -1098.00602 n-local -682.90714 -691.75252 -680.62916 -0.00000 -0.00000 -2.79947 augment 154.24409 169.97351 156.15109 0.00000 -0.00000 -2.51855 Kinetic 10153.03120 10373.54025 10181.57281 -0.00000 0.00000 -44.90293 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.69787 -11.24894 -8.35799 0.00000 -0.00000 0.42846 ------------------------------------------------------------------------------------- Total -5.56130 -6.05463 -3.60759 0.00000 0.00000 0.03922 in kB -2.31188 -2.51697 -1.49971 0.00000 0.00000 0.01630 external pressure = -2.11 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.609E+02 -.419E-11 0.133E+04 0.603E+02 0.873E-16 -.133E+04 0.610E+00 0.000E+00 -.136E+01 0.467E-03 0.302E-13 0.449E-04 -.481E+02 0.476E-11 0.870E+03 0.476E+02 0.392E-14 -.867E+03 0.432E+00 0.000E+00 -.317E+01 0.146E-02 -.564E-12 -.995E-03 0.884E+02 -.637E+02 0.675E+03 -.886E+02 0.633E+02 -.673E+03 0.114E+00 0.340E+00 -.245E+01 0.182E-02 0.397E-03 0.255E-02 0.884E+02 0.637E+02 0.675E+03 -.886E+02 -.633E+02 -.673E+03 0.114E+00 -.340E+00 -.245E+01 0.182E-02 -.397E-03 0.255E-02 -.862E+02 -.181E-11 0.774E+03 0.858E+02 0.129E-13 -.773E+03 0.367E+00 0.000E+00 -.621E+00 -.102E-02 0.441E-12 0.151E-02 -.595E+02 -.211E-11 0.135E+04 0.582E+02 -.533E-14 -.134E+04 0.128E+01 0.000E+00 -.251E+01 -.327E-03 0.613E-12 -.110E-02 -.545E+01 -.473E+02 0.135E+04 0.657E+01 0.478E+02 -.135E+04 -.103E+01 -.407E+00 -.305E+01 0.726E-03 0.301E-03 -.315E-03 -.545E+01 0.473E+02 0.135E+04 0.657E+01 -.478E+02 -.135E+04 -.103E+01 0.407E+00 -.305E+01 0.726E-03 -.301E-03 -.315E-03 -.577E+01 0.215E+02 0.231E+03 0.544E+01 -.209E+02 -.230E+03 0.353E+00 -.671E+00 -.110E+01 -.299E-03 0.202E-03 0.225E-03 -.577E+01 -.215E+02 0.231E+03 0.544E+01 0.209E+02 -.230E+03 0.353E+00 0.671E+00 -.110E+01 -.299E-03 -.202E-03 0.225E-03 -.133E+02 0.643E+01 -.129E+03 0.133E+02 -.583E+01 0.131E+03 0.505E-01 -.597E+00 -.197E+01 -.107E-03 -.211E-03 0.285E-03 -.133E+02 -.643E+01 -.129E+03 0.133E+02 0.583E+01 0.131E+03 0.505E-01 0.597E+00 -.197E+01 -.107E-03 0.211E-03 0.285E-03 0.105E+02 -.243E-13 -.153E+03 -.108E+02 -.333E-15 0.155E+03 0.281E+00 0.000E+00 -.150E+01 0.241E-03 0.261E-12 -.237E-03 0.501E+01 -.122E-11 -.137E+03 -.475E+01 -.279E-14 0.138E+03 -.273E+00 0.000E+00 -.129E+01 -.472E-04 -.131E-12 0.130E-02 -.720E+00 0.180E+02 -.152E+03 0.421E+00 -.180E+02 0.154E+03 0.272E+00 -.487E-01 -.191E+01 0.257E-03 -.409E-03 0.443E-03 -.720E+00 -.180E+02 -.152E+03 0.421E+00 0.180E+02 0.154E+03 0.272E+00 0.487E-01 -.191E+01 0.257E-03 0.409E-03 0.443E-03 0.570E+01 0.264E+02 0.791E+02 -.594E+01 -.284E+02 -.750E+02 0.279E+00 0.204E+01 -.414E+01 -.224E-02 -.211E-02 0.112E-02 0.570E+01 -.264E+02 0.791E+02 -.594E+01 0.284E+02 -.750E+02 0.279E+00 -.204E+01 -.414E+01 -.224E-02 0.211E-02 0.112E-02 -.137E+01 0.129E+02 0.106E+03 0.280E+01 -.134E+02 -.105E+03 -.142E+01 0.545E+00 -.567E+00 0.118E-02 0.809E-03 -.254E-02 -.137E+01 -.129E+02 0.106E+03 0.280E+01 0.134E+02 -.105E+03 -.142E+01 -.545E+00 -.567E+00 0.118E-02 -.809E-03 -.254E-02 0.221E+02 0.422E+02 -.859E+03 -.203E+02 -.428E+02 0.866E+03 -.180E+01 0.515E+00 -.689E+01 -.339E-03 -.253E-02 0.144E-02 0.221E+02 -.422E+02 -.859E+03 -.203E+02 0.428E+02 0.866E+03 -.180E+01 -.515E+00 -.689E+01 -.339E-03 0.253E-02 0.144E-02 -.664E+01 0.150E+02 -.847E+03 0.743E+01 -.137E+02 0.855E+03 -.829E+00 -.127E+01 -.766E+01 0.352E-02 -.127E-02 -.687E-02 -.664E+01 -.150E+02 -.847E+03 0.743E+01 0.137E+02 0.855E+03 -.829E+00 0.127E+01 -.766E+01 0.352E-02 0.127E-02 -.687E-02 0.125E+02 -.311E-11 0.864E+03 -.124E+02 -.800E-14 -.864E+03 -.154E+00 0.000E+00 0.124E+00 -.250E-03 0.352E-12 -.626E-03 -.669E+02 -.714E-12 0.289E+03 0.671E+02 0.258E-13 -.288E+03 -.194E+00 0.000E+00 -.779E+00 0.290E-03 0.119E-11 0.171E-02 -.485E+02 -.545E+02 0.622E+03 0.489E+02 0.548E+02 -.621E+03 -.338E+00 -.240E+00 -.694E+00 -.677E-03 0.849E-03 0.113E-02 -.485E+02 0.545E+02 0.622E+03 0.489E+02 -.548E+02 -.621E+03 -.338E+00 0.240E+00 -.694E+00 -.677E-03 -.849E-03 0.113E-02 0.140E+02 0.356E-12 0.100E+04 -.134E+02 0.169E-13 -.100E+04 -.602E+00 0.000E+00 0.569E+00 0.195E-03 0.697E-12 0.105E-02 0.271E+02 0.824E-11 0.110E+04 -.276E+02 -.400E-14 -.110E+04 0.562E+00 0.000E+00 0.620E+00 -.319E-03 0.175E-12 0.162E-03 0.479E+02 -.349E+02 0.110E+04 -.484E+02 0.353E+02 -.110E+04 0.518E+00 -.396E+00 0.103E+01 0.720E-03 -.661E-03 -.778E-03 0.479E+02 0.349E+02 0.110E+04 -.484E+02 -.353E+02 -.110E+04 0.518E+00 0.396E+00 0.103E+01 0.720E-03 0.661E-03 -.778E-03 -.139E+03 -.147E+03 -.144E+03 0.164E+03 0.177E+03 0.163E+03 -.253E+02 -.294E+02 -.181E+02 0.348E-03 -.404E-03 0.130E-02 -.139E+03 0.147E+03 -.144E+03 0.164E+03 -.177E+03 0.163E+03 -.253E+02 0.294E+02 -.181E+02 0.348E-03 0.404E-03 0.130E-02 -.128E+03 0.247E+03 -.267E+02 0.155E+03 -.283E+03 0.324E+02 -.270E+02 0.360E+02 -.579E+01 -.209E-02 0.442E-03 0.111E-02 -.128E+03 -.247E+03 -.267E+02 0.155E+03 0.283E+03 0.324E+02 -.270E+02 -.360E+02 -.579E+01 -.209E-02 -.442E-03 0.111E-02 0.237E+03 0.609E+02 -.132E+03 -.279E+03 -.673E+02 0.148E+03 0.426E+02 0.635E+01 -.162E+02 0.278E-03 0.349E-03 0.627E-03 0.237E+03 -.609E+02 -.132E+03 -.279E+03 0.673E+02 0.148E+03 0.426E+02 -.635E+01 -.162E+02 0.278E-03 -.349E-03 0.627E-03 -.921E+02 -.199E+03 -.854E+02 0.107E+03 0.237E+03 0.970E+02 -.144E+02 -.379E+02 -.117E+02 -.761E-03 -.224E-02 -.117E-03 -.921E+02 0.199E+03 -.854E+02 0.107E+03 -.237E+03 0.970E+02 -.144E+02 0.379E+02 -.117E+02 -.761E-03 0.224E-02 -.117E-03 -.654E+02 0.216E+03 -.686E+02 0.739E+02 -.256E+03 0.805E+02 -.849E+01 0.398E+02 -.120E+02 0.909E-03 0.365E-02 0.245E-02 -.654E+02 -.216E+03 -.686E+02 0.739E+02 0.256E+03 0.805E+02 -.849E+01 -.398E+02 -.120E+02 0.909E-03 -.365E-02 0.245E-02 0.204E+03 -.314E+02 0.987E+01 -.241E+03 0.426E+02 -.291E+01 0.377E+02 -.111E+02 -.696E+01 -.615E-04 -.140E-02 0.276E-02 0.204E+03 0.314E+02 0.987E+01 -.241E+03 -.426E+02 -.291E+01 0.377E+02 0.111E+02 -.696E+01 -.615E-04 0.140E-02 0.276E-02 0.158E+02 -.202E+02 0.612E+03 -.213E+02 0.307E+02 -.644E+03 0.543E+01 -.105E+02 0.328E+02 -.463E-03 0.914E-03 0.190E-02 0.158E+02 0.202E+02 0.612E+03 -.213E+02 -.307E+02 -.644E+03 0.543E+01 0.105E+02 0.328E+02 -.463E-03 -.914E-03 0.190E-02 -.671E+02 0.190E+02 0.651E+03 0.750E+02 -.181E+02 -.693E+03 -.785E+01 -.955E+00 0.412E+02 0.139E-02 -.319E-03 -.217E-02 -.671E+02 -.190E+02 0.651E+03 0.750E+02 0.181E+02 -.693E+03 -.785E+01 0.955E+00 0.412E+02 0.139E-02 0.319E-03 -.217E-02 0.131E+03 0.135E-11 -.163E+03 -.945E+02 -.319E-13 0.179E+03 -.361E+02 0.000E+00 -.161E+02 -.148E-02 -.145E-12 0.339E-02 -.372E+02 0.461E+02 0.627E+03 0.594E+02 -.284E+02 -.632E+03 -.221E+02 -.176E+02 0.563E+01 -.260E-03 0.102E-02 0.932E-03 -.372E+02 -.461E+02 0.627E+03 0.594E+02 0.284E+02 -.632E+03 -.221E+02 0.176E+02 0.563E+01 -.260E-03 -.102E-02 0.932E-03 -.186E+03 -.113E+03 -.221E+03 0.208E+03 0.110E+03 0.258E+03 -.221E+02 0.258E+01 -.369E+02 0.856E-04 0.199E-02 0.611E-03 -.186E+03 0.113E+03 -.221E+03 0.208E+03 -.110E+03 0.258E+03 -.221E+02 -.258E+01 -.369E+02 0.856E-04 -.199E-02 0.611E-03 -.233E+02 0.157E+03 -.301E+03 -.466E+01 -.149E+03 0.327E+03 0.280E+02 -.785E+01 -.260E+02 0.635E-03 0.124E-02 0.674E-03 -.233E+02 -.157E+03 -.301E+03 -.466E+01 0.149E+03 0.327E+03 0.280E+02 0.785E+01 -.260E+02 0.635E-03 -.124E-02 0.674E-03 0.478E+02 0.673E+02 0.542E+03 -.574E+02 -.424E+02 -.558E+03 0.965E+01 -.249E+02 0.161E+02 -.122E-02 0.104E-02 0.438E-03 0.478E+02 -.673E+02 0.542E+03 -.574E+02 0.424E+02 -.558E+03 0.965E+01 0.249E+02 0.161E+02 -.122E-02 -.104E-02 0.438E-03 0.737E+02 -.250E+03 -.652E+03 -.842E+02 0.285E+03 0.641E+03 0.105E+02 -.347E+02 0.113E+02 -.164E-02 -.495E-03 -.532E-03 0.737E+02 0.250E+03 -.652E+03 -.842E+02 -.285E+03 0.641E+03 0.105E+02 0.347E+02 0.113E+02 -.164E-02 0.495E-03 -.532E-03 0.133E+03 0.287E+03 -.747E+03 -.149E+03 -.321E+03 0.741E+03 0.161E+02 0.334E+02 0.629E+01 -.102E-02 -.346E-02 -.320E-02 0.133E+03 -.287E+03 -.747E+03 -.149E+03 0.321E+03 0.741E+03 0.161E+02 -.334E+02 0.629E+01 -.102E-02 0.346E-02 -.320E-02 -.260E+03 0.207E+02 -.651E+03 0.296E+03 -.156E+02 0.637E+03 -.362E+02 -.505E+01 0.137E+02 -.715E-03 -.790E-04 -.201E-02 -.260E+03 -.207E+02 -.651E+03 0.296E+03 0.156E+02 0.637E+03 -.362E+02 0.505E+01 0.137E+02 -.715E-03 0.790E-04 -.201E-02 0.183E+03 -.198E+03 -.725E+03 -.204E+03 0.226E+03 0.717E+03 0.209E+02 -.280E+02 0.806E+01 0.167E-02 -.525E-03 -.201E-02 0.183E+03 0.198E+03 -.725E+03 -.204E+03 -.226E+03 0.717E+03 0.209E+02 0.280E+02 0.806E+01 0.167E-02 0.525E-03 -.201E-02 0.135E+03 0.221E+03 -.661E+03 -.152E+03 -.247E+03 0.650E+03 0.171E+02 0.264E+02 0.111E+02 -.388E-03 -.151E-02 0.521E-03 0.135E+03 -.221E+03 -.661E+03 -.152E+03 0.247E+03 0.650E+03 0.171E+02 -.264E+02 0.111E+02 -.388E-03 0.151E-02 0.521E-03 -.280E+03 0.522E+02 -.747E+03 0.320E+03 -.594E+02 0.742E+03 -.399E+02 0.717E+01 0.528E+01 0.316E-02 -.178E-02 -.973E-03 -.280E+03 -.522E+02 -.747E+03 0.320E+03 0.594E+02 0.742E+03 -.399E+02 -.717E+01 0.528E+01 0.316E-02 0.178E-02 -.973E-03 -.146E+01 0.479E+02 -.125E+04 0.620E+01 -.470E+02 0.131E+04 -.476E+01 -.958E+00 -.531E+02 0.792E-03 -.330E-03 0.447E-02 -.146E+01 -.479E+02 -.125E+04 0.620E+01 0.470E+02 0.131E+04 -.476E+01 0.958E+00 -.531E+02 0.792E-03 0.330E-03 0.447E-02 0.322E+02 0.222E+02 -.125E+04 -.392E+02 -.234E+02 0.130E+04 0.704E+01 0.128E+01 -.536E+02 0.435E-03 -.300E-02 -.554E-02 0.322E+02 -.222E+02 -.125E+04 -.392E+02 0.234E+02 0.130E+04 0.704E+01 -.128E+01 -.536E+02 0.435E-03 0.300E-02 -.554E-02 -.130E+03 0.310E-11 -.603E+03 0.992E+02 -.189E-13 0.585E+03 0.312E+02 0.000E+00 0.185E+02 0.111E-02 -.643E-12 0.132E-02 0.139E+03 0.524E-12 -.260E+03 -.104E+03 -.485E-13 0.269E+03 -.355E+02 0.000E+00 -.863E+01 0.301E-03 0.136E-11 -.914E-03 -.143E+03 -.821E-12 -.571E+03 0.113E+03 0.294E-13 0.561E+03 0.307E+02 0.000E+00 0.100E+02 -.769E-03 0.343E-12 -.164E-02 -.260E+01 -.665E+02 0.901E+03 -.559E+01 0.989E+02 -.907E+03 0.820E+01 -.324E+02 0.553E+01 -.404E-03 -.448E-03 -.896E-03 -.260E+01 0.665E+02 0.901E+03 -.559E+01 -.989E+02 -.907E+03 0.820E+01 0.324E+02 0.553E+01 -.404E-03 0.448E-03 -.896E-03 0.125E+03 -.128E+03 -.575E+03 -.124E+03 0.127E+03 0.537E+03 -.292E+00 0.855E+00 0.383E+02 0.757E-03 -.151E-02 -.158E-02 0.125E+03 0.128E+03 -.575E+03 -.124E+03 -.127E+03 0.537E+03 -.292E+00 -.855E+00 0.383E+02 0.757E-03 0.151E-02 -.158E-02 0.101E+03 0.169E+03 -.538E+03 -.108E+03 -.170E+03 0.502E+03 0.704E+01 0.115E+01 0.356E+02 -.776E-03 -.148E-02 0.138E-02 0.101E+03 -.169E+03 -.538E+03 -.108E+03 0.170E+03 0.502E+03 0.704E+01 -.115E+01 0.356E+02 -.776E-03 0.148E-02 0.138E-02 0.138E+02 0.385E+01 0.866E+03 0.728E+01 0.587E+01 -.843E+03 -.211E+02 -.971E+01 -.238E+02 0.111E-02 0.399E-04 -.144E-03 0.138E+02 -.385E+01 0.866E+03 0.728E+01 -.587E+01 -.843E+03 -.211E+02 0.971E+01 -.238E+02 0.111E-02 -.399E-04 -.144E-03 0.630E+02 0.102E-11 0.277E+03 -.400E+02 0.138E-13 -.245E+03 -.230E+02 0.000E+00 -.322E+02 0.127E-02 0.159E-11 0.195E-02 -.133E+03 -.736E-12 -.943E+03 0.136E+03 -.327E-14 0.903E+03 -.317E+01 0.000E+00 0.399E+02 -.135E-02 0.753E-12 -.155E-02 0.404E+02 -.319E-13 0.890E+02 -.421E+02 0.450E-14 -.973E+02 0.167E+01 0.000E+00 0.832E+01 -.157E-03 -.344E-14 0.606E-03 0.909E+02 -.496E-13 -.892E+02 -.981E+02 0.668E-14 0.937E+02 0.716E+01 0.000E+00 -.453E+01 0.882E-04 -.636E-13 0.248E-03 0.535E+02 0.102E+02 0.149E+03 -.593E+02 -.104E+02 -.153E+03 0.577E+01 0.176E+00 0.377E+01 0.135E-03 0.692E-04 0.125E-03 0.535E+02 -.102E+02 0.149E+03 -.593E+02 0.104E+02 -.153E+03 0.577E+01 -.176E+00 0.377E+01 0.135E-03 -.692E-04 0.125E-03 -.144E+01 0.535E+02 0.305E+02 0.127E+01 -.588E+02 -.253E+02 0.157E+00 0.526E+01 -.519E+01 -.771E-04 0.710E-04 0.136E-03 -.144E+01 -.535E+02 0.305E+02 0.127E+01 0.588E+02 -.253E+02 0.157E+00 -.526E+01 -.519E+01 -.771E-04 -.710E-04 0.136E-03 -.424E+02 -.698E+01 0.732E+02 0.452E+02 0.535E+01 -.807E+02 -.282E+01 0.167E+01 0.755E+01 0.185E-04 0.335E-03 0.324E-03 -.424E+02 0.698E+01 0.732E+02 0.452E+02 -.535E+01 -.807E+02 -.282E+01 -.167E+01 0.755E+01 0.185E-04 -.335E-03 0.324E-03 0.199E+02 -.447E+02 -.174E+02 -.269E+02 0.481E+02 0.168E+02 0.703E+01 -.341E+01 0.575E+00 0.183E-03 0.193E-03 0.164E-03 0.199E+02 0.447E+02 -.174E+02 -.269E+02 -.481E+02 0.168E+02 0.703E+01 0.341E+01 0.575E+00 0.183E-03 -.193E-03 0.164E-03 -.651E+02 0.261E+02 -.617E+02 0.729E+02 -.250E+02 0.633E+02 -.787E+01 -.115E+01 -.157E+01 -.166E-03 0.776E-04 0.156E-03 -.651E+02 -.261E+02 -.617E+02 0.729E+02 0.250E+02 0.633E+02 -.787E+01 0.115E+01 -.157E+01 -.166E-03 -.776E-04 0.156E-03 -.330E+01 0.528E+02 0.519E+02 0.238E+01 -.568E+02 -.590E+02 0.973E+00 0.397E+01 0.718E+01 -.308E-04 0.192E-03 0.392E-03 -.330E+01 -.528E+02 0.519E+02 0.238E+01 0.568E+02 -.590E+02 0.973E+00 -.397E+01 0.718E+01 -.308E-04 -.192E-03 0.392E-03 0.928E+01 0.885E+02 0.980E+02 -.941E+01 -.964E+02 -.993E+02 0.145E+00 0.785E+01 0.132E+01 -.177E-03 -.122E-03 0.833E-04 0.928E+01 -.885E+02 0.980E+02 -.941E+01 0.964E+02 -.993E+02 0.145E+00 -.785E+01 0.132E+01 -.177E-03 0.122E-03 0.833E-04 -.148E+02 0.293E+01 0.137E+02 0.183E+02 -.180E+01 -.764E+01 -.344E+01 -.117E+01 -.601E+01 -.185E-03 0.671E-04 0.275E-03 -.148E+02 -.293E+01 0.137E+02 0.183E+02 0.180E+01 -.764E+01 -.344E+01 0.117E+01 -.601E+01 -.185E-03 -.671E-04 0.275E-03 -.348E+02 -.361E-12 -.220E+03 0.356E+02 -.268E-14 0.228E+03 -.725E+00 0.000E+00 -.848E+01 -.241E-04 -.156E-12 -.415E-03 -.952E+02 -.149E-12 -.586E+02 0.103E+03 0.301E-14 0.552E+02 -.780E+01 0.000E+00 0.350E+01 -.417E-03 -.165E-12 0.623E-03 0.440E+02 0.127E-12 0.531E+02 -.468E+02 0.556E-15 -.607E+02 0.271E+01 0.000E+00 0.764E+01 0.171E-03 0.251E-12 0.296E-03 -.394E+02 -.607E-12 -.179E+03 0.405E+02 -.659E-15 0.186E+03 -.104E+01 0.000E+00 -.696E+01 -.261E-03 0.714E-13 -.997E-03 0.935E+02 0.520E-12 -.115E+03 -.100E+03 -.223E-14 0.120E+03 0.667E+01 0.000E+00 -.521E+01 0.230E-03 0.256E-12 -.389E-03 -.105E+03 0.407E-13 -.515E+02 0.112E+03 0.749E-15 0.478E+02 -.760E+01 0.000E+00 0.379E+01 -.576E-03 0.692E-13 -.102E-03 -.507E+02 0.219E+02 0.970E+02 0.558E+02 -.243E+02 -.932E+02 -.508E+01 0.236E+01 -.378E+01 -.963E-04 -.124E-03 -.562E-04 -.507E+02 -.219E+02 0.970E+02 0.558E+02 0.243E+02 -.932E+02 -.508E+01 -.236E+01 -.378E+01 -.963E-04 0.124E-03 -.562E-04 0.197E+02 0.487E+02 0.193E+03 -.218E+02 -.548E+02 -.197E+03 0.210E+01 0.609E+01 0.401E+01 -.480E-04 -.748E-04 -.112E-03 0.197E+02 -.487E+02 0.193E+03 -.218E+02 0.548E+02 -.197E+03 0.210E+01 -.609E+01 0.401E+01 -.480E-04 0.748E-04 -.112E-03 0.627E+02 -.186E+02 -.168E+03 -.693E+02 0.167E+02 0.172E+03 0.662E+01 0.185E+01 -.448E+01 0.311E-03 -.210E-03 -.439E-03 0.627E+02 0.186E+02 -.168E+03 -.693E+02 -.167E+02 0.172E+03 0.662E+01 -.185E+01 -.448E+01 0.311E-03 0.210E-03 -.439E-03 -.980E+01 -.459E+02 -.162E+03 0.156E+02 0.492E+02 0.166E+03 -.579E+01 -.336E+01 -.376E+01 -.256E-03 -.400E-03 -.545E-03 -.980E+01 0.459E+02 -.162E+03 0.156E+02 -.492E+02 0.166E+03 -.579E+01 0.336E+01 -.376E+01 -.256E-03 0.400E-03 -.545E-03 0.455E+02 0.164E+02 -.187E+03 -.502E+02 -.138E+02 0.194E+03 0.469E+01 -.264E+01 -.614E+01 -.378E-03 -.146E-03 -.306E-04 0.455E+02 -.164E+02 -.187E+03 -.502E+02 0.138E+02 0.194E+03 0.469E+01 0.264E+01 -.614E+01 -.378E-03 0.146E-03 -.306E-04 -.116E+02 0.504E+02 -.134E+03 0.172E+02 -.536E+02 0.137E+03 -.562E+01 0.319E+01 -.230E+01 0.146E-03 -.414E-03 0.122E-03 -.116E+02 -.504E+02 -.134E+03 0.172E+02 0.536E+02 0.137E+03 -.562E+01 -.319E+01 -.230E+01 0.146E-03 0.414E-03 0.122E-03 0.177E+02 0.692E+02 0.167E+03 -.190E+02 -.768E+02 -.169E+03 0.128E+01 0.755E+01 0.165E+01 0.138E-03 -.365E-04 -.112E-04 0.177E+02 -.692E+02 0.167E+03 -.190E+02 0.768E+02 -.169E+03 0.128E+01 -.755E+01 0.165E+01 0.138E-03 0.365E-04 -.112E-04 0.458E+02 -.374E+02 0.198E+03 -.503E+02 0.422E+02 -.203E+03 0.443E+01 -.488E+01 0.437E+01 0.138E-03 -.543E-05 -.638E-04 0.458E+02 0.374E+02 0.198E+03 -.503E+02 -.422E+02 -.203E+03 0.443E+01 0.488E+01 0.437E+01 0.138E-03 0.543E-05 -.638E-04 -.169E+02 0.685E-12 0.147E+03 0.197E+02 0.555E-15 -.153E+03 -.279E+01 0.000E+00 0.679E+01 0.286E-03 0.202E-12 0.916E-04 0.626E+02 -.234E-12 -.207E+03 -.700E+02 0.493E-15 0.212E+03 0.740E+01 0.000E+00 -.413E+01 -.142E-03 0.112E-12 -.480E-04 0.851E+02 0.308E-12 0.526E+02 -.934E+02 -.594E-14 -.531E+02 0.822E+01 0.000E+00 0.569E+00 0.128E-04 0.207E-12 0.294E-03 -.821E+02 -.106E-13 -.207E+03 0.886E+02 -.194E-14 0.213E+03 -.650E+01 0.000E+00 -.544E+01 0.328E-03 0.148E-12 -.339E-05 ----------------------------------------------------------------------------------------------- 0.671E+02 0.821E-11 0.134E+03 -.853E-12 -.683E-14 -.207E-11 -.672E+02 0.000E+00 -.134E+03 0.113E-01 0.348E-11 0.542E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.93197 8.02780 1.58212 0.002700 0.000000 -0.005683 4.45330 8.02780 4.10042 0.000922 0.000000 0.002553 5.59396 13.18909 4.54869 -0.004700 -0.000181 0.008699 5.59396 2.86651 4.54869 -0.004700 0.000181 0.008699 0.03802 0.00000 4.20074 -0.005826 0.000000 0.001620 3.42084 0.00000 1.33922 0.000317 0.000000 0.000259 2.87699 4.95518 2.19379 -0.001647 -0.000850 -0.005236 2.87699 11.10042 2.19379 -0.001647 0.000850 -0.005236 8.88152 12.18943 3.26397 0.005389 -0.019919 -0.007205 8.88152 3.86617 3.26397 0.005389 0.019919 -0.007205 1.39441 12.18336 7.97636 -0.005982 -0.000996 -0.013974 1.39441 3.87224 7.97636 -0.005982 0.000996 -0.013974 8.40154 0.00000 8.23366 -0.024163 0.000000 -0.010054 3.46943 8.02780 7.99442 -0.007830 0.000000 -0.005405 6.14872 11.80954 8.21431 -0.016490 0.006285 -0.011880 6.14872 4.24606 8.21431 -0.016490 -0.006285 -0.011880 8.52644 13.36196 6.15347 0.028627 -0.005080 0.008231 8.52644 2.69364 6.15347 0.028627 0.005080 0.008231 3.78696 10.75445 5.95886 -0.002706 -0.008290 -0.014838 3.78696 5.30115 5.95886 -0.002706 0.008290 -0.014838 8.52274 13.27904 9.89287 0.011162 -0.009187 0.013496 8.52274 2.77656 9.89287 0.011162 0.009187 0.013496 3.55512 10.75909 9.82386 -0.004169 0.015731 0.020581 3.55512 5.29651 9.82386 -0.004169 -0.015731 0.020581 1.37111 8.02780 2.80065 0.006190 0.000000 -0.001948 7.54378 8.02780 4.89408 -0.002565 0.000000 0.000114 2.77587 14.11804 3.69098 -0.001647 0.002939 0.001462 2.77587 1.93756 3.69098 -0.001647 -0.002939 0.001462 6.45773 0.00000 1.98366 -0.004459 0.000000 0.008596 0.41818 0.00000 1.02029 -0.000717 0.000000 -0.000442 5.69313 5.70339 1.18585 -0.000960 0.000662 0.000884 5.69313 10.35221 1.18585 -0.000960 -0.000662 0.000884 4.73481 11.68501 6.60756 0.031350 0.043299 0.015001 4.73481 4.37059 6.60756 0.031350 -0.043299 0.015001 9.48392 12.28129 6.43541 -0.000835 -0.000211 0.005602 9.48392 3.77431 6.43541 -0.000835 0.000211 0.005602 7.18467 13.07194 6.66061 -0.013932 -0.004746 0.006685 7.18467 2.98366 6.66061 -0.013932 0.004746 0.006685 9.04102 14.68414 6.60887 -0.014404 0.003142 0.001309 9.04102 1.37146 6.60887 -0.014404 -0.003142 0.001309 3.99312 9.36765 6.43084 -0.017423 -0.037033 -0.012289 3.99312 6.68795 6.43084 -0.017423 0.037033 -0.012289 2.37107 11.20294 6.20636 -0.002126 0.010620 0.021138 2.37107 4.85266 6.20636 -0.002126 -0.010620 0.021138 8.41387 13.49252 4.62558 0.004140 0.018302 0.005391 8.41387 2.56308 4.62558 0.004140 -0.018302 0.005391 4.03348 10.77654 4.47930 0.007749 -0.010379 -0.024322 4.03348 5.27906 4.47930 0.007749 0.010379 -0.024322 1.51175 8.02780 7.09970 0.011378 0.000000 0.020192 7.79265 10.51381 3.22014 -0.014073 -0.004886 -0.001616 7.79265 5.54179 3.22014 -0.014073 0.004886 -0.001616 2.09490 14.01489 7.10078 -0.003387 0.004490 -0.002337 2.09490 2.04071 7.10078 -0.003387 -0.004490 -0.002337 7.28023 10.14506 7.47955 0.006473 0.004171 -0.006477 7.28023 5.91054 7.47955 0.006473 -0.004171 -0.006477 0.80720 10.99844 4.01119 -0.004258 -0.003632 0.002528 0.80720 5.05716 4.01119 -0.004258 0.003632 0.002528 2.95350 11.99343 9.18377 0.000090 -0.020849 0.002834 2.95350 4.06217 9.18377 0.000090 0.020849 0.002834 7.74507 12.06684 9.42000 0.009045 0.012990 0.014449 7.74507 3.98876 9.42000 0.009045 -0.012990 0.014449 0.23992 13.24255 9.19284 -0.010392 0.027445 -0.000435 0.23992 2.81305 9.19284 -0.010392 -0.027445 -0.000435 7.77141 14.50761 9.37990 0.016841 -0.014072 -0.008386 7.77141 1.54799 9.37990 0.016841 0.014072 -0.008386 2.84054 9.56708 9.15644 -0.004832 0.002407 -0.018881 2.84054 6.48852 9.15644 -0.004832 -0.002407 -0.018881 4.98891 10.71685 9.41881 0.004776 -0.017081 0.009005 4.98891 5.33875 9.41881 0.004776 0.017081 0.009005 8.64993 13.31521 11.32656 -0.008352 -0.002142 -0.001912 8.64993 2.74039 11.32656 -0.008352 0.002142 -0.001912 3.36661 10.72536 11.24803 0.007396 0.011474 -0.014596 3.36661 5.33024 11.24803 0.007396 -0.011474 -0.014596 5.35519 8.02780 8.74301 0.015152 0.000000 0.024933 6.51823 0.00000 7.33279 0.018950 0.000000 0.006507 0.75288 0.00000 8.81544 -0.017620 0.000000 -0.006718 0.59757 2.95660 2.00521 0.002355 -0.007566 0.000297 0.59757 13.09900 2.00521 0.002355 0.007566 0.000297 5.28101 13.64029 8.74648 0.007964 -0.010508 -0.014399 5.28101 2.41531 8.74648 0.007964 0.010508 -0.014399 0.40928 10.38464 8.60517 0.005050 0.005394 0.008030 0.40928 5.67096 8.60517 0.005050 -0.005394 0.008030 7.30340 3.10527 2.05523 -0.003576 0.002081 -0.001803 7.30340 12.95033 2.05523 -0.003576 -0.002081 -0.001803 5.35772 0.00000 4.81175 -0.005828 0.000000 -0.003485 1.02213 0.00000 11.39268 -0.006455 0.000000 0.046372 1.29747 8.02780 6.15475 -0.022168 0.000000 0.014292 0.67578 8.02780 7.59574 -0.003530 0.000000 -0.016279 6.94460 10.47083 2.67272 0.016660 -0.004355 -0.003316 6.94460 5.58477 2.67272 0.016660 0.004355 -0.003316 7.75563 9.79464 3.91143 0.005087 -0.001952 -0.011792 7.75563 6.26096 3.91143 0.005087 0.001952 -0.011792 2.40542 13.82486 6.19355 0.004474 0.003252 0.000014 2.40542 2.23074 6.19355 0.004474 -0.003252 0.000014 1.20773 14.44035 6.99229 -0.006981 -0.005948 0.005903 1.20773 1.61525 6.99229 -0.006981 0.005948 0.005903 8.24249 10.27321 7.64335 -0.006347 -0.019962 0.004456 8.24249 5.78239 7.64335 -0.006347 0.019962 0.004456 7.18856 9.68130 6.62603 0.020267 0.007948 0.021982 7.18856 6.37430 6.62603 0.020267 -0.007948 0.021982 0.79490 10.02497 3.85756 0.002809 0.013332 0.003569 0.79490 6.03063 3.85756 0.002809 -0.013332 0.003569 1.31273 11.14535 4.87771 -0.003070 -0.008634 -0.015384 1.31273 4.91025 4.87771 -0.003070 0.008634 -0.015384 5.45931 8.02780 9.70930 -0.005135 0.000000 -0.037214 6.24519 8.02780 8.36052 -0.000568 0.000000 -0.013590 6.17432 0.00000 6.41481 -0.003156 0.000000 0.003504 0.91896 0.00000 9.81033 0.009186 0.000000 -0.020408 5.74116 0.00000 7.91598 -0.000357 0.000000 -0.001149 1.62164 0.00000 8.38767 0.004133 0.000000 0.025520 1.35767 2.59557 2.57144 -0.008570 0.005389 -0.004069 1.35767 13.46003 2.57144 -0.008570 -0.005389 -0.004069 0.32508 2.14786 1.48892 0.000791 0.003418 0.005945 0.32508 13.90774 1.48892 0.000791 -0.003418 0.005945 4.50772 13.42966 9.31164 0.011714 0.003192 -0.007158 4.50772 2.62594 9.31164 0.011714 -0.003192 -0.007158 6.01473 14.07051 9.26240 -0.016724 -0.002360 0.002156 6.01473 1.98509 9.26240 -0.016724 0.002360 0.002156 9.46474 10.69473 9.36078 0.016219 -0.002771 0.003026 9.46474 5.36087 9.36078 0.016219 0.002771 0.003026 1.23864 9.92282 8.96669 0.002373 0.001316 0.004206 1.23864 6.13278 8.96669 0.002373 -0.001316 0.004206 7.12578 2.15756 1.83058 -0.000924 -0.005418 0.003126 7.12578 13.89804 1.83058 -0.000924 0.005418 0.003126 6.74140 3.69719 1.49977 -0.001875 0.010246 0.003112 6.74140 12.35841 1.49977 -0.001875 -0.010246 0.003112 5.71203 0.00000 3.87770 -0.003536 0.000000 -0.004382 0.18737 0.00000 11.89100 0.004600 0.000000 -0.010367 4.38426 0.00000 4.72238 -0.004788 0.000000 0.001062 1.75019 0.00000 12.03237 -0.051668 0.000000 -0.020024 ----------------------------------------------------------------------------------- total drift: -0.047636 0.000000 0.005763 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4575832658 eV energy without entropy= -680.4575832658 energy(sigma->0) = -680.45758327 d Force = 0.2308516E-03[ 0.544E-04, 0.407E-03] d Energy = 0.3093837E-03-0.785E-04 d Force = 0.5601020E+00[ 0.562E+00, 0.558E+00] d Ewald = 0.5601023E+00-0.327E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.5003453E-03 (-0.4656866E-02) number of electron 559.9999984 magnetization augmentation part 34.9577331 magnetization free energy = -0.670921423971E+03 energy without entropy= -0.670921423971E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.9723885E-04 (-0.1251833E-03) number of electron 559.9999984 magnetization augmentation part 34.9580252 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9514 0.9514 free energy = -0.670921521210E+03 energy without entropy= -0.670921521210E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1141609E-04 (-0.4682806E-05) number of electron 559.9999984 magnetization augmentation part 34.9577191 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4381 0.9695 1.9068 free energy = -0.670921509794E+03 energy without entropy= -0.670921509794E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1108114E-05 (-0.3352123E-05) number of electron 559.9999984 magnetization augmentation part 34.9577191 magnetization free energy = -0.670921510902E+03 energy without entropy= -0.670921510902E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0950 2 -39.8316 3 -39.5937 4 -39.5937 5 -39.9257 6 -40.5897 7 -40.4964 8 -40.4964 9 -44.2125 10 -44.2125 11 -42.3899 12 -42.3899 13 -42.3481 14 -42.3731 15 -42.3150 16 -42.3150 17 -99.0746 18 -99.0746 19 -98.7469 20 -98.7469 21 -97.1181 22 -97.1181 23 -97.1929 24 -97.1929 25 -98.1849 26 -98.3710 27 -98.2034 28 -98.2034 29 -98.1018 30 -97.5112 31 -98.1359 32 -98.1359 33 -78.2845 34 -78.2845 35 -78.5259 36 -78.5259 37 -78.5150 38 -78.5150 39 -78.6908 40 -78.6908 41 -78.2927 42 -78.2927 43 -78.4339 44 -78.4339 45 -78.9753 46 -78.9753 47 -78.2719 48 -78.2719 49 -79.3737 50 -80.3056 51 -80.3056 52 -78.9216 53 -78.9216 54 -79.0306 55 -79.0306 56 -79.9894 57 -79.9894 58 -76.9951 59 -76.9951 60 -76.9040 61 -76.9040 62 -76.8441 63 -76.8441 64 -77.0097 65 -77.0097 66 -77.1773 67 -77.1773 68 -76.9098 69 -76.9098 70 -76.1960 71 -76.1960 72 -76.2631 73 -76.2631 74 -78.5407 75 -78.6190 76 -77.9897 77 -80.2184 78 -80.2184 79 -78.1416 80 -78.1416 81 -78.5245 82 -78.5245 83 -80.3643 84 -80.3643 85 -79.5694 86 -77.9729 87 -43.4381 88 -43.1993 89 -43.3180 90 -43.3180 91 -43.5519 92 -43.5519 93 -42.7872 94 -42.7872 95 -42.4273 96 -42.4273 97 -42.4563 98 -42.4563 99 -42.9038 100 -42.9038 101 -43.6367 102 -43.6367 103 -42.6524 104 -42.6524 105 -42.3563 106 -42.5069 107 -42.3331 108 -40.8704 109 -42.5571 110 -42.2826 111 -43.2313 112 -43.2313 113 -43.4092 114 -43.4092 115 -41.7496 116 -41.7496 117 -41.4163 118 -41.4163 119 -42.1323 120 -42.1323 121 -41.3734 122 -41.3734 123 -43.6750 124 -43.6750 125 -43.8003 126 -43.8003 127 -42.9109 128 -41.7658 129 -43.4464 130 -42.0456 E-fermi : -2.6587 XC(G=0): -3.8768 alpha+bet : -3.0568 Fermi energy: -2.6586676154 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7957 2.00000 2 -33.3046 2.00000 3 -33.2192 2.00000 4 -33.2191 2.00000 5 -32.6419 2.00000 6 -32.5591 2.00000 7 -32.3363 2.00000 8 -32.3358 2.00000 9 -27.5034 2.00000 10 -27.4960 2.00000 11 -27.1145 2.00000 12 -27.1070 2.00000 13 -25.5497 2.00000 14 -25.5433 2.00000 15 -25.4665 2.00000 16 -25.4610 2.00000 17 -25.0018 2.00000 18 -24.9999 2.00000 19 -24.7966 2.00000 20 -24.7938 2.00000 21 -24.7609 2.00000 22 -24.7591 2.00000 23 -24.5100 2.00000 24 -24.5082 2.00000 25 -24.2425 2.00000 26 -24.0882 2.00000 27 -23.7441 2.00000 28 -23.7150 2.00000 29 -23.7013 2.00000 30 -23.6869 2.00000 31 -23.3874 2.00000 32 -23.3473 2.00000 33 -23.3341 2.00000 34 -23.3022 2.00000 35 -23.2912 2.00000 36 -23.2641 2.00000 37 -23.1952 2.00000 38 -23.1816 2.00000 39 -23.0849 2.00000 40 -23.0784 2.00000 41 -23.0285 2.00000 42 -22.9717 2.00000 43 -22.9208 2.00000 44 -22.9070 2.00000 45 -22.8636 2.00000 46 -22.7773 2.00000 47 -22.7713 2.00000 48 -22.7478 2.00000 49 -22.7395 2.00000 50 -22.4230 2.00000 51 -21.4766 2.00000 52 -21.4646 2.00000 53 -21.4036 2.00000 54 -21.3972 2.00000 55 -21.3526 2.00000 56 -21.3444 2.00000 57 -21.3244 2.00000 58 -21.2993 2.00000 59 -21.2819 2.00000 60 -21.2710 2.00000 61 -21.2518 2.00000 62 -21.2372 2.00000 63 -18.0060 2.00000 64 -17.9054 2.00000 65 -17.8371 2.00000 66 -17.7892 2.00000 67 -17.7738 2.00000 68 -17.6814 2.00000 69 -17.6674 2.00000 70 -17.3074 2.00000 71 -17.2373 2.00000 72 -17.1806 2.00000 73 -17.1466 2.00000 74 -16.8331 2.00000 75 -16.7871 2.00000 76 -16.7631 2.00000 77 -16.7378 2.00000 78 -16.7225 2.00000 79 -16.7144 2.00000 80 -16.6474 2.00000 81 -16.6458 2.00000 82 -16.5424 2.00000 83 -16.1683 2.00000 84 -16.1591 2.00000 85 -16.0951 2.00000 86 -16.0696 2.00000 87 -16.0587 2.00000 88 -16.0395 2.00000 89 -15.8981 2.00000 90 -15.8807 2.00000 91 -15.8590 2.00000 92 -15.8524 2.00000 93 -15.8390 2.00000 94 -15.8337 2.00000 95 -13.4699 2.00000 96 -13.3145 2.00000 97 -13.1991 2.00000 98 -13.1165 2.00000 99 -12.9995 2.00000 100 -12.8322 2.00000 101 -12.6574 2.00000 102 -12.5584 2.00000 103 -12.4161 2.00000 104 -12.3646 2.00000 105 -12.2386 2.00000 106 -12.2263 2.00000 107 -12.1756 2.00000 108 -12.0325 2.00000 109 -11.8531 2.00000 110 -11.8397 2.00000 111 -11.7292 2.00000 112 -11.6592 2.00000 113 -11.6549 2.00000 114 -11.5993 2.00000 115 -11.5409 2.00000 116 -11.3590 2.00000 117 -11.3151 2.00000 118 -11.1742 2.00000 119 -11.0900 2.00000 120 -11.0222 2.00000 121 -10.9594 2.00000 122 -10.9511 2.00000 123 -10.8841 2.00000 124 -10.8559 2.00000 125 -10.7505 2.00000 126 -10.7475 2.00000 127 -10.7043 2.00000 128 -10.6564 2.00000 129 -10.5948 2.00000 130 -10.5894 2.00000 131 -10.4956 2.00000 132 -10.4329 2.00000 133 -10.4011 2.00000 134 -10.2193 2.00000 135 -10.1821 2.00000 136 -10.1003 2.00000 137 -10.0858 2.00000 138 -10.0573 2.00000 139 -9.9648 2.00000 140 -9.9523 2.00000 141 -9.6984 2.00000 142 -9.6577 2.00000 143 -9.5247 2.00000 144 -9.4223 2.00000 145 -9.3708 2.00000 146 -9.3699 2.00000 147 -9.3498 2.00000 148 -9.2737 2.00000 149 -9.2296 2.00000 150 -8.9707 2.00000 151 -8.9675 2.00000 152 -8.9053 2.00000 153 -8.8914 2.00000 154 -8.6809 2.00000 155 -8.4045 2.00000 156 -8.3673 2.00000 157 -8.3477 2.00000 158 -8.3111 2.00000 159 -8.2188 2.00000 160 -8.1616 2.00000 161 -8.0420 2.00000 162 -8.0061 2.00000 163 -7.9583 2.00000 164 -7.8942 2.00000 165 -7.8890 2.00000 166 -7.8342 2.00000 167 -7.8088 2.00000 168 -7.7727 2.00000 169 -7.7349 2.00000 170 -7.6545 2.00000 171 -7.6479 2.00000 172 -7.5814 2.00000 173 -7.5042 2.00000 174 -7.4585 2.00000 175 -7.4517 2.00000 176 -7.3396 2.00000 177 -7.3250 2.00000 178 -7.2834 2.00000 179 -7.2765 2.00000 180 -7.2448 2.00000 181 -7.2188 2.00000 182 -7.2075 2.00000 183 -7.1767 2.00000 184 -7.1082 2.00000 185 -7.0823 2.00000 186 -7.0665 2.00000 187 -6.9959 2.00000 188 -6.9778 2.00000 189 -6.9309 2.00000 190 -6.9107 2.00000 191 -6.9010 2.00000 192 -6.8369 2.00000 193 -6.7642 2.00000 194 -6.7136 2.00000 195 -6.6960 2.00000 196 -6.6587 2.00000 197 -6.6241 2.00000 198 -6.5532 2.00000 199 -6.4464 2.00000 200 -6.4289 2.00000 201 -6.4189 2.00000 202 -6.3456 2.00000 203 -6.2350 2.00000 204 -6.2311 2.00000 205 -6.2110 2.00000 206 -6.1311 2.00000 207 -6.1281 2.00000 208 -6.0940 2.00000 209 -6.0825 2.00000 210 -6.0714 2.00000 211 -6.0496 2.00000 212 -6.0313 2.00000 213 -6.0254 2.00000 214 -6.0104 2.00000 215 -6.0080 2.00000 216 -5.9822 2.00000 217 -5.9569 2.00000 218 -5.9406 2.00000 219 -5.9272 2.00000 220 -5.8931 2.00000 221 -5.8882 2.00000 222 -5.8796 2.00000 223 -5.8275 2.00000 224 -5.8187 2.00000 225 -5.7917 2.00000 226 -5.7788 2.00000 227 -5.7707 2.00000 228 -5.7322 2.00000 229 -5.7082 2.00000 230 -5.6853 2.00000 231 -5.6573 2.00000 232 -5.6437 2.00000 233 -5.6351 2.00000 234 -5.5310 2.00000 235 -5.5066 2.00000 236 -5.4713 2.00000 237 -5.3934 2.00000 238 -5.3141 2.00000 239 -5.2865 2.00000 240 -5.2595 2.00000 241 -5.2037 2.00000 242 -5.1733 2.00000 243 -5.1491 2.00000 244 -5.1431 2.00000 245 -5.1300 2.00000 246 -5.0991 2.00000 247 -5.0931 2.00000 248 -5.0801 2.00000 249 -5.0587 2.00000 250 -5.0404 2.00000 251 -5.0192 2.00000 252 -5.0132 2.00000 253 -4.9943 2.00000 254 -4.9875 2.00000 255 -4.9619 2.00000 256 -4.9160 2.00000 257 -4.8814 2.00000 258 -4.8340 2.00000 259 -4.8041 2.00000 260 -4.8021 2.00000 261 -4.7890 2.00000 262 -4.7444 2.00000 263 -4.7359 2.00000 264 -4.7068 2.00000 265 -4.6859 2.00000 266 -4.5764 2.00000 267 -4.4830 2.00000 268 -4.3776 2.00000 269 -3.8842 2.00000 270 -3.7125 2.00000 271 -3.6196 2.00000 272 -3.4796 2.00000 273 -3.1225 2.00000 274 -3.0733 2.00000 275 -3.0703 2.00000 276 -3.0410 2.00000 277 -3.0360 2.00000 278 -2.9568 2.00000 279 -2.9244 2.00000 280 -2.9086 2.00000 281 -0.5666 0.00000 282 0.2179 0.00000 283 0.2544 0.00000 284 0.7027 0.00000 285 1.1253 0.00000 286 1.1715 0.00000 287 1.1976 0.00000 288 1.3535 0.00000 289 1.4623 0.00000 290 1.5526 0.00000 291 1.7177 0.00000 292 1.7510 0.00000 293 1.8108 0.00000 294 1.8540 0.00000 295 1.9690 0.00000 296 2.0354 0.00000 297 2.0817 0.00000 298 2.1840 0.00000 299 2.2311 0.00000 300 2.2476 0.00000 301 2.3404 0.00000 302 2.3794 0.00000 303 2.4378 0.00000 304 2.4630 0.00000 305 2.5683 0.00000 306 2.6322 0.00000 307 2.6982 0.00000 308 2.7778 0.00000 309 2.7898 0.00000 310 2.8062 0.00000 311 2.8492 0.00000 312 2.8617 0.00000 313 2.9045 0.00000 314 2.9656 0.00000 315 3.0456 0.00000 316 3.0537 0.00000 317 3.1357 0.00000 318 3.1584 0.00000 319 3.1687 0.00000 320 3.1970 0.00000 321 3.2830 0.00000 322 3.2836 0.00000 323 3.3331 0.00000 324 3.3731 0.00000 325 3.4236 0.00000 326 3.4239 0.00000 327 3.4933 0.00000 328 3.4976 0.00000 329 3.5569 0.00000 330 3.5632 0.00000 331 3.6163 0.00000 332 3.6648 0.00000 333 3.6656 0.00000 334 3.7118 0.00000 335 3.7251 0.00000 336 3.7434 0.00000 337 3.7804 0.00000 338 3.8124 0.00000 339 3.8706 0.00000 340 3.8891 0.00000 341 3.9198 0.00000 342 3.9323 0.00000 343 3.9887 0.00000 344 4.0131 0.00000 345 4.0257 0.00000 346 4.0489 0.00000 347 4.0489 0.00000 348 4.0886 0.00000 349 4.1122 0.00000 350 4.1264 0.00000 351 4.1786 0.00000 352 4.1802 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7957 2.00000 2 -33.3046 2.00000 3 -33.2192 2.00000 4 -33.2191 2.00000 5 -32.6419 2.00000 6 -32.5591 2.00000 7 -32.3363 2.00000 8 -32.3358 2.00000 9 -27.5033 2.00000 10 -27.4959 2.00000 11 -27.1146 2.00000 12 -27.1072 2.00000 13 -25.5487 2.00000 14 -25.5423 2.00000 15 -25.4675 2.00000 16 -25.4620 2.00000 17 -25.0019 2.00000 18 -25.0000 2.00000 19 -24.7967 2.00000 20 -24.7938 2.00000 21 -24.7610 2.00000 22 -24.7592 2.00000 23 -24.5096 2.00000 24 -24.5078 2.00000 25 -24.2425 2.00000 26 -24.0882 2.00000 27 -23.7433 2.00000 28 -23.7142 2.00000 29 -23.7037 2.00000 30 -23.6890 2.00000 31 -23.3866 2.00000 32 -23.3461 2.00000 33 -23.3317 2.00000 34 -23.3028 2.00000 35 -23.2902 2.00000 36 -23.2642 2.00000 37 -23.1953 2.00000 38 -23.1819 2.00000 39 -23.0824 2.00000 40 -23.0771 2.00000 41 -23.0282 2.00000 42 -22.9727 2.00000 43 -22.9235 2.00000 44 -22.9089 2.00000 45 -22.8635 2.00000 46 -22.7768 2.00000 47 -22.7706 2.00000 48 -22.7487 2.00000 49 -22.7404 2.00000 50 -22.4230 2.00000 51 -21.4730 2.00000 52 -21.4613 2.00000 53 -21.3883 2.00000 54 -21.3852 2.00000 55 -21.3634 2.00000 56 -21.3515 2.00000 57 -21.3309 2.00000 58 -21.3062 2.00000 59 -21.2839 2.00000 60 -21.2723 2.00000 61 -21.2515 2.00000 62 -21.2372 2.00000 63 -18.0095 2.00000 64 -17.9053 2.00000 65 -17.8372 2.00000 66 -17.7823 2.00000 67 -17.7743 2.00000 68 -17.6894 2.00000 69 -17.6767 2.00000 70 -17.3068 2.00000 71 -17.2369 2.00000 72 -17.1500 2.00000 73 -17.1443 2.00000 74 -16.8331 2.00000 75 -16.7869 2.00000 76 -16.7631 2.00000 77 -16.7371 2.00000 78 -16.7227 2.00000 79 -16.7159 2.00000 80 -16.6462 2.00000 81 -16.6453 2.00000 82 -16.5631 2.00000 83 -16.1672 2.00000 84 -16.1599 2.00000 85 -16.0953 2.00000 86 -16.0711 2.00000 87 -16.0594 2.00000 88 -16.0395 2.00000 89 -15.8972 2.00000 90 -15.8811 2.00000 91 -15.8589 2.00000 92 -15.8506 2.00000 93 -15.8396 2.00000 94 -15.8338 2.00000 95 -13.4210 2.00000 96 -13.2639 2.00000 97 -13.1892 2.00000 98 -13.1223 2.00000 99 -13.0577 2.00000 100 -12.9153 2.00000 101 -12.6539 2.00000 102 -12.5582 2.00000 103 -12.4131 2.00000 104 -12.3630 2.00000 105 -12.2389 2.00000 106 -12.2254 2.00000 107 -12.1759 2.00000 108 -12.0303 2.00000 109 -11.8730 2.00000 110 -11.8702 2.00000 111 -11.7455 2.00000 112 -11.6547 2.00000 113 -11.6219 2.00000 114 -11.5268 2.00000 115 -11.5252 2.00000 116 -11.3536 2.00000 117 -11.3237 2.00000 118 -11.1987 2.00000 119 -11.0991 2.00000 120 -11.0593 2.00000 121 -10.9262 2.00000 122 -10.9030 2.00000 123 -10.8926 2.00000 124 -10.8434 2.00000 125 -10.8054 2.00000 126 -10.7965 2.00000 127 -10.7465 2.00000 128 -10.6568 2.00000 129 -10.5837 2.00000 130 -10.5681 2.00000 131 -10.4457 2.00000 132 -10.4353 2.00000 133 -10.3799 2.00000 134 -10.1862 2.00000 135 -10.1732 2.00000 136 -10.0948 2.00000 137 -10.0940 2.00000 138 -10.0604 2.00000 139 -9.9783 2.00000 140 -9.9480 2.00000 141 -9.7171 2.00000 142 -9.6793 2.00000 143 -9.5362 2.00000 144 -9.4259 2.00000 145 -9.4091 2.00000 146 -9.3547 2.00000 147 -9.3055 2.00000 148 -9.2717 2.00000 149 -9.1197 2.00000 150 -9.0426 2.00000 151 -8.9716 2.00000 152 -8.9364 2.00000 153 -8.8900 2.00000 154 -8.6563 2.00000 155 -8.4476 2.00000 156 -8.3972 2.00000 157 -8.3758 2.00000 158 -8.2887 2.00000 159 -8.2117 2.00000 160 -8.1565 2.00000 161 -7.9922 2.00000 162 -7.9846 2.00000 163 -7.9512 2.00000 164 -7.9433 2.00000 165 -7.9096 2.00000 166 -7.8379 2.00000 167 -7.7745 2.00000 168 -7.7662 2.00000 169 -7.7305 2.00000 170 -7.6401 2.00000 171 -7.6291 2.00000 172 -7.5690 2.00000 173 -7.5003 2.00000 174 -7.4839 2.00000 175 -7.4747 2.00000 176 -7.4099 2.00000 177 -7.3913 2.00000 178 -7.2830 2.00000 179 -7.2298 2.00000 180 -7.2122 2.00000 181 -7.1791 2.00000 182 -7.1665 2.00000 183 -7.1214 2.00000 184 -7.0822 2.00000 185 -7.0661 2.00000 186 -7.0433 2.00000 187 -7.0226 2.00000 188 -6.9457 2.00000 189 -6.9422 2.00000 190 -6.8929 2.00000 191 -6.8929 2.00000 192 -6.8199 2.00000 193 -6.8193 2.00000 194 -6.7290 2.00000 195 -6.7237 2.00000 196 -6.7033 2.00000 197 -6.6672 2.00000 198 -6.5512 2.00000 199 -6.4628 2.00000 200 -6.3953 2.00000 201 -6.3458 2.00000 202 -6.3126 2.00000 203 -6.2698 2.00000 204 -6.2322 2.00000 205 -6.1969 2.00000 206 -6.1520 2.00000 207 -6.1203 2.00000 208 -6.0948 2.00000 209 -6.0591 2.00000 210 -6.0444 2.00000 211 -6.0392 2.00000 212 -6.0383 2.00000 213 -6.0245 2.00000 214 -6.0091 2.00000 215 -5.9998 2.00000 216 -5.9903 2.00000 217 -5.9729 2.00000 218 -5.9662 2.00000 219 -5.9411 2.00000 220 -5.9195 2.00000 221 -5.8762 2.00000 222 -5.8601 2.00000 223 -5.8558 2.00000 224 -5.8182 2.00000 225 -5.7945 2.00000 226 -5.7731 2.00000 227 -5.7721 2.00000 228 -5.7628 2.00000 229 -5.7255 2.00000 230 -5.6953 2.00000 231 -5.6776 2.00000 232 -5.6460 2.00000 233 -5.6058 2.00000 234 -5.4860 2.00000 235 -5.4752 2.00000 236 -5.4671 2.00000 237 -5.3833 2.00000 238 -5.3351 2.00000 239 -5.2807 2.00000 240 -5.2705 2.00000 241 -5.1799 2.00000 242 -5.1689 2.00000 243 -5.1658 2.00000 244 -5.1549 2.00000 245 -5.1519 2.00000 246 -5.1174 2.00000 247 -5.1172 2.00000 248 -5.1044 2.00000 249 -5.0774 2.00000 250 -5.0515 2.00000 251 -5.0388 2.00000 252 -5.0119 2.00000 253 -5.0068 2.00000 254 -4.9639 2.00000 255 -4.9065 2.00000 256 -4.9060 2.00000 257 -4.8883 2.00000 258 -4.8771 2.00000 259 -4.8242 2.00000 260 -4.8110 2.00000 261 -4.7914 2.00000 262 -4.7471 2.00000 263 -4.7445 2.00000 264 -4.7062 2.00000 265 -4.6945 2.00000 266 -4.5752 2.00000 267 -4.4829 2.00000 268 -4.3800 2.00000 269 -3.8265 2.00000 270 -3.6705 2.00000 271 -3.6608 2.00000 272 -3.5314 2.00000 273 -3.1262 2.00000 274 -3.0823 2.00000 275 -3.0651 2.00000 276 -3.0492 2.00000 277 -3.0063 2.00000 278 -2.9437 2.00000 279 -2.9414 2.00000 280 -2.9222 2.00000 281 -0.0744 0.00000 282 -0.0413 0.00000 283 0.5448 0.00000 284 0.7135 0.00000 285 0.7422 0.00000 286 0.9016 0.00000 287 0.9397 0.00000 288 1.2223 0.00000 289 1.6037 0.00000 290 1.7084 0.00000 291 1.7219 0.00000 292 1.7725 0.00000 293 1.8593 0.00000 294 1.8835 0.00000 295 1.9657 0.00000 296 2.0711 0.00000 297 2.1120 0.00000 298 2.1427 0.00000 299 2.2225 0.00000 300 2.3444 0.00000 301 2.3752 0.00000 302 2.4201 0.00000 303 2.5090 0.00000 304 2.5362 0.00000 305 2.5898 0.00000 306 2.6369 0.00000 307 2.6818 0.00000 308 2.6831 0.00000 309 2.7631 0.00000 310 2.7921 0.00000 311 2.8268 0.00000 312 2.8903 0.00000 313 2.9092 0.00000 314 2.9933 0.00000 315 3.0258 0.00000 316 3.0977 0.00000 317 3.1636 0.00000 318 3.1643 0.00000 319 3.2143 0.00000 320 3.2212 0.00000 321 3.2375 0.00000 322 3.2670 0.00000 323 3.2688 0.00000 324 3.3523 0.00000 325 3.3775 0.00000 326 3.4129 0.00000 327 3.4442 0.00000 328 3.4673 0.00000 329 3.5347 0.00000 330 3.5662 0.00000 331 3.6049 0.00000 332 3.6491 0.00000 333 3.6733 0.00000 334 3.7234 0.00000 335 3.7446 0.00000 336 3.7568 0.00000 337 3.7716 0.00000 338 3.8023 0.00000 339 3.8036 0.00000 340 3.8160 0.00000 341 3.8682 0.00000 342 3.8902 0.00000 343 3.9092 0.00000 344 3.9197 0.00000 345 3.9632 0.00000 346 4.0419 0.00000 347 4.0505 0.00000 348 4.0872 0.00000 349 4.1067 0.00000 350 4.1204 0.00000 351 4.1539 0.00000 352 4.1682 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.094 -0.000 0.001 -0.001 -0.000 0.001 -0.001 -1.094 -1.336 -0.000 0.003 -0.002 -0.000 0.003 -0.002 -0.000 -0.000 -18.261 0.000 0.000 -17.962 0.000 0.000 0.001 0.003 0.000 -18.266 0.007 0.000 -17.966 0.007 -0.001 -0.002 0.000 0.007 -18.259 0.000 0.007 -17.959 -0.000 -0.000 -17.962 0.000 0.000 -17.660 0.000 0.000 0.001 0.003 0.000 -17.966 0.007 0.000 -17.665 0.006 -0.001 -0.002 0.000 0.007 -17.959 0.000 0.006 -17.658 0.000 0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 0.000 0.000 0.002 -0.000 -0.000 0.002 -0.000 -0.000 -0.003 -0.001 0.000 0.003 0.001 0.000 0.003 0.001 0.006 0.001 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.022 0.000 -0.048 0.022 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.197 0.000 -0.226 0.095 0.000 0.192 -0.080 0.000 0.000 -0.008 0.007 0.001 0.000 0.000 3.135 0.000 0.000 -1.125 0.000 0.000 0.057 -0.036 0.000 0.000 0.000 0.047 -0.226 0.000 2.643 0.360 0.000 -0.693 -0.289 0.000 0.000 -0.043 0.007 0.006 -0.022 0.095 0.000 0.360 3.158 0.000 -0.289 -1.129 0.000 0.000 -0.014 -0.025 -0.026 0.000 0.000 -1.125 0.000 0.000 1.126 0.000 0.000 -0.049 0.029 0.000 0.000 0.000 -0.048 0.192 0.000 -0.693 -0.289 0.000 0.751 0.221 0.000 0.000 0.034 -0.005 -0.006 0.022 -0.080 0.000 -0.289 -1.129 0.000 0.221 1.110 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.057 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.036 0.000 0.000 0.029 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.043 -0.014 0.000 0.034 0.012 0.000 0.000 0.005 -0.001 -0.000 -0.004 0.007 0.000 0.007 -0.025 0.000 -0.005 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.006 -0.026 0.000 -0.006 0.025 0.000 0.000 -0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130466 Edisp (eV): -9.53658 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127585.56736126842.85329************ -0.00000 0.00000 705.22331 Hartree136582.58800136537.45647************ 0.00000 -0.00000 440.68554 E(xc) -2505.52323 -2509.38503 -2506.56828 -0.00000 -0.00000 2.12914 Local ************************255002.29132 0.00000 -0.00000 -1098.12250 n-local -682.95959 -691.78566 -680.66963 0.00000 0.00000 -2.80860 augment 154.24674 169.97660 156.14789 -0.00000 0.00000 -2.52328 Kinetic 10153.11876 10373.58422 10181.56674 0.00000 0.00000 -44.94726 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.69780 -11.24861 -8.35824 -0.00000 -0.00000 0.42835 ------------------------------------------------------------------------------------- Total -5.54400 -6.03209 -3.55342 0.00000 0.00000 0.06470 in kB -2.30470 -2.50760 -1.47719 0.00000 0.00000 0.02690 external pressure = -2.10 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.609E+02 0.105E-11 0.133E+04 0.603E+02 0.203E-12 -.133E+04 0.610E+00 0.000E+00 -.135E+01 0.124E-02 -.221E-12 0.641E-03 -.481E+02 0.272E-11 0.870E+03 0.477E+02 -.152E-10 -.867E+03 0.433E+00 0.000E+00 -.317E+01 -.653E-04 0.434E-12 -.840E-03 0.884E+02 -.637E+02 0.675E+03 -.886E+02 0.633E+02 -.672E+03 0.114E+00 0.341E+00 -.245E+01 -.129E-03 -.124E-02 0.905E-03 0.884E+02 0.637E+02 0.675E+03 -.886E+02 -.633E+02 -.672E+03 0.114E+00 -.341E+00 -.245E+01 -.129E-03 0.124E-02 0.905E-03 -.862E+02 -.361E-12 0.774E+03 0.858E+02 -.119E-11 -.773E+03 0.366E+00 0.000E+00 -.620E+00 0.633E-03 0.640E-12 0.597E-03 -.595E+02 -.708E-12 0.135E+04 0.582E+02 -.124E-11 -.134E+04 0.128E+01 0.000E+00 -.252E+01 -.696E-03 -.215E-12 -.592E-03 -.539E+01 -.473E+02 0.135E+04 0.651E+01 0.477E+02 -.135E+04 -.103E+01 -.407E+00 -.305E+01 -.680E-03 0.116E-02 0.837E-03 -.539E+01 0.473E+02 0.135E+04 0.651E+01 -.477E+02 -.135E+04 -.103E+01 0.407E+00 -.305E+01 -.680E-03 -.116E-02 0.837E-03 -.577E+01 0.215E+02 0.231E+03 0.543E+01 -.209E+02 -.230E+03 0.352E+00 -.670E+00 -.110E+01 0.274E-03 -.522E-03 0.290E-04 -.577E+01 -.215E+02 0.231E+03 0.543E+01 0.209E+02 -.230E+03 0.352E+00 0.670E+00 -.110E+01 0.274E-03 0.522E-03 0.290E-04 -.133E+02 0.642E+01 -.129E+03 0.133E+02 -.583E+01 0.131E+03 0.487E-01 -.596E+00 -.197E+01 -.250E-03 -.115E-03 -.281E-03 -.133E+02 -.642E+01 -.129E+03 0.133E+02 0.583E+01 0.131E+03 0.487E-01 0.596E+00 -.197E+01 -.250E-03 0.115E-03 -.281E-03 0.105E+02 0.332E-14 -.153E+03 -.108E+02 -.133E-12 0.155E+03 0.282E+00 0.000E+00 -.150E+01 0.485E-03 -.166E-12 -.627E-03 0.500E+01 -.431E-12 -.137E+03 -.474E+01 -.779E-13 0.138E+03 -.271E+00 0.000E+00 -.128E+01 -.272E-03 0.327E-12 0.115E-03 -.720E+00 0.181E+02 -.152E+03 0.421E+00 -.180E+02 0.154E+03 0.273E+00 -.500E-01 -.190E+01 -.137E-03 -.187E-03 -.865E-04 -.720E+00 -.181E+02 -.152E+03 0.421E+00 0.180E+02 0.154E+03 0.273E+00 0.500E-01 -.190E+01 -.137E-03 0.187E-03 -.865E-04 0.575E+01 0.264E+02 0.791E+02 -.599E+01 -.285E+02 -.750E+02 0.255E+00 0.204E+01 -.414E+01 0.187E-02 -.247E-02 0.930E-03 0.575E+01 -.264E+02 0.791E+02 -.599E+01 0.285E+02 -.750E+02 0.255E+00 -.204E+01 -.414E+01 0.187E-02 0.247E-02 0.930E-03 -.151E+01 0.128E+02 0.106E+03 0.292E+01 -.134E+02 -.105E+03 -.140E+01 0.560E+00 -.564E+00 0.573E-04 0.453E-04 -.363E-02 -.151E+01 -.128E+02 0.106E+03 0.292E+01 0.134E+02 -.105E+03 -.140E+01 -.560E+00 -.564E+00 0.573E-04 -.453E-04 -.363E-02 0.221E+02 0.423E+02 -.859E+03 -.203E+02 -.428E+02 0.866E+03 -.180E+01 0.516E+00 -.688E+01 0.146E-02 -.209E-02 -.124E-03 0.221E+02 -.423E+02 -.859E+03 -.203E+02 0.428E+02 0.866E+03 -.180E+01 -.516E+00 -.688E+01 0.146E-02 0.209E-02 -.124E-03 -.665E+01 0.150E+02 -.847E+03 0.744E+01 -.137E+02 0.855E+03 -.828E+00 -.127E+01 -.768E+01 0.108E-02 -.581E-04 -.196E-02 -.665E+01 -.150E+02 -.847E+03 0.744E+01 0.137E+02 0.855E+03 -.828E+00 0.127E+01 -.768E+01 0.108E-02 0.581E-04 -.196E-02 0.125E+02 -.114E-11 0.864E+03 -.124E+02 -.658E-12 -.864E+03 -.155E+00 0.000E+00 0.123E+00 -.261E-03 -.419E-14 -.166E-03 -.669E+02 0.707E-12 0.289E+03 0.671E+02 -.273E-12 -.288E+03 -.193E+00 0.000E+00 -.779E+00 0.907E-03 0.613E-12 -.306E-04 -.485E+02 -.545E+02 0.622E+03 0.489E+02 0.548E+02 -.621E+03 -.338E+00 -.240E+00 -.693E+00 -.104E-02 -.126E-03 0.602E-03 -.485E+02 0.545E+02 0.622E+03 0.489E+02 -.548E+02 -.621E+03 -.338E+00 0.240E+00 -.693E+00 -.104E-02 0.126E-03 0.602E-03 0.139E+02 0.427E-12 0.100E+04 -.134E+02 -.927E-12 -.100E+04 -.602E+00 0.000E+00 0.569E+00 -.172E-03 -.495E-12 0.529E-03 0.271E+02 -.485E-12 0.110E+04 -.276E+02 -.518E-12 -.110E+04 0.562E+00 0.000E+00 0.620E+00 0.928E-04 -.446E-12 0.422E-04 0.479E+02 -.349E+02 0.110E+04 -.484E+02 0.353E+02 -.110E+04 0.518E+00 -.395E+00 0.103E+01 0.400E-03 -.845E-04 0.172E-03 0.479E+02 0.349E+02 0.110E+04 -.484E+02 -.353E+02 -.110E+04 0.518E+00 0.395E+00 0.103E+01 0.400E-03 0.845E-04 0.172E-03 -.139E+03 -.147E+03 -.144E+03 0.164E+03 0.176E+03 0.162E+03 -.253E+02 -.294E+02 -.181E+02 0.457E-02 0.509E-02 0.356E-02 -.139E+03 0.147E+03 -.144E+03 0.164E+03 -.176E+03 0.162E+03 -.253E+02 0.294E+02 -.181E+02 0.457E-02 -.509E-02 0.356E-02 -.128E+03 0.247E+03 -.267E+02 0.155E+03 -.283E+03 0.325E+02 -.270E+02 0.360E+02 -.580E+01 0.109E-02 -.148E-02 0.625E-04 -.128E+03 -.247E+03 -.267E+02 0.155E+03 0.283E+03 0.325E+02 -.270E+02 -.360E+02 -.580E+01 0.109E-02 0.148E-02 0.625E-04 0.237E+03 0.609E+02 -.132E+03 -.279E+03 -.673E+02 0.148E+03 0.426E+02 0.635E+01 -.162E+02 -.510E-03 -.980E-03 0.401E-03 0.237E+03 -.609E+02 -.132E+03 -.279E+03 0.673E+02 0.148E+03 0.426E+02 -.635E+01 -.162E+02 -.510E-03 0.980E-03 0.401E-03 -.921E+02 -.199E+03 -.854E+02 0.106E+03 0.237E+03 0.970E+02 -.144E+02 -.380E+02 -.117E+02 0.686E-03 -.122E-02 -.499E-03 -.921E+02 0.199E+03 -.854E+02 0.106E+03 -.237E+03 0.970E+02 -.144E+02 0.380E+02 -.117E+02 0.686E-03 0.122E-02 -.499E-03 -.653E+02 0.216E+03 -.685E+02 0.737E+02 -.256E+03 0.804E+02 -.847E+01 0.398E+02 -.120E+02 -.425E-03 -.548E-02 0.116E-02 -.653E+02 -.216E+03 -.685E+02 0.737E+02 0.256E+03 0.804E+02 -.847E+01 -.398E+02 -.120E+02 -.425E-03 0.548E-02 0.116E-02 0.203E+03 -.315E+02 0.991E+01 -.241E+03 0.426E+02 -.295E+01 0.376E+02 -.112E+02 -.696E+01 -.595E-02 0.715E-03 0.251E-03 0.203E+03 0.315E+02 0.991E+01 -.241E+03 -.426E+02 -.295E+01 0.376E+02 0.112E+02 -.696E+01 -.595E-02 -.715E-03 0.251E-03 0.158E+02 -.202E+02 0.612E+03 -.213E+02 0.307E+02 -.644E+03 0.544E+01 -.105E+02 0.328E+02 0.103E-02 -.929E-03 0.668E-03 0.158E+02 0.202E+02 0.612E+03 -.213E+02 -.307E+02 -.644E+03 0.544E+01 0.105E+02 0.328E+02 0.103E-02 0.929E-03 0.668E-03 -.671E+02 0.190E+02 0.651E+03 0.750E+02 -.180E+02 -.692E+03 -.785E+01 -.955E+00 0.412E+02 0.471E-03 -.766E-03 -.927E-02 -.671E+02 -.190E+02 0.651E+03 0.750E+02 0.180E+02 -.692E+03 -.785E+01 0.955E+00 0.412E+02 0.471E-03 0.766E-03 -.927E-02 0.131E+03 0.864E-12 -.163E+03 -.945E+02 -.197E-12 0.179E+03 -.361E+02 0.000E+00 -.161E+02 -.123E-02 0.137E-11 0.927E-03 -.373E+02 0.460E+02 0.627E+03 0.594E+02 -.283E+02 -.632E+03 -.221E+02 -.177E+02 0.561E+01 0.125E-02 -.245E-03 0.255E-04 -.373E+02 -.460E+02 0.627E+03 0.594E+02 0.283E+02 -.632E+03 -.221E+02 0.177E+02 0.561E+01 0.125E-02 0.245E-03 0.255E-04 -.186E+03 -.113E+03 -.221E+03 0.208E+03 0.110E+03 0.258E+03 -.221E+02 0.260E+01 -.369E+02 -.393E-03 0.512E-03 -.293E-03 -.186E+03 0.113E+03 -.221E+03 0.208E+03 -.110E+03 0.258E+03 -.221E+02 -.260E+01 -.369E+02 -.393E-03 -.512E-03 -.293E-03 -.233E+02 0.157E+03 -.301E+03 -.467E+01 -.149E+03 0.327E+03 0.280E+02 -.785E+01 -.260E+02 0.907E-03 -.206E-03 0.794E-04 -.233E+02 -.157E+03 -.301E+03 -.467E+01 0.149E+03 0.327E+03 0.280E+02 0.785E+01 -.260E+02 0.907E-03 0.206E-03 0.794E-04 0.478E+02 0.673E+02 0.542E+03 -.575E+02 -.424E+02 -.558E+03 0.966E+01 -.249E+02 0.161E+02 -.520E-03 -.482E-03 0.879E-05 0.478E+02 -.673E+02 0.542E+03 -.575E+02 0.424E+02 -.558E+03 0.966E+01 0.249E+02 0.161E+02 -.520E-03 0.482E-03 0.879E-05 0.737E+02 -.250E+03 -.652E+03 -.842E+02 0.285E+03 0.641E+03 0.105E+02 -.347E+02 0.113E+02 0.837E-04 -.150E-02 -.284E-03 0.737E+02 0.250E+03 -.652E+03 -.842E+02 -.285E+03 0.641E+03 0.105E+02 0.347E+02 0.113E+02 0.837E-04 0.150E-02 -.284E-03 0.133E+03 0.287E+03 -.747E+03 -.149E+03 -.321E+03 0.741E+03 0.161E+02 0.334E+02 0.630E+01 0.206E-02 0.177E-02 -.729E-03 0.133E+03 -.287E+03 -.747E+03 -.149E+03 0.321E+03 0.741E+03 0.161E+02 -.334E+02 0.630E+01 0.206E-02 -.177E-02 -.729E-03 -.260E+03 0.207E+02 -.651E+03 0.297E+03 -.156E+02 0.637E+03 -.362E+02 -.506E+01 0.137E+02 -.305E-02 -.188E-03 -.311E-03 -.260E+03 -.207E+02 -.651E+03 0.297E+03 0.156E+02 0.637E+03 -.362E+02 0.506E+01 0.137E+02 -.305E-02 0.188E-03 -.311E-03 0.183E+03 -.198E+03 -.725E+03 -.204E+03 0.226E+03 0.717E+03 0.209E+02 -.280E+02 0.807E+01 0.380E-02 -.543E-02 -.556E-03 0.183E+03 0.198E+03 -.725E+03 -.204E+03 -.226E+03 0.717E+03 0.209E+02 0.280E+02 0.807E+01 0.380E-02 0.543E-02 -.556E-03 0.135E+03 0.221E+03 -.661E+03 -.152E+03 -.247E+03 0.650E+03 0.171E+02 0.264E+02 0.111E+02 -.716E-03 0.486E-03 0.371E-03 0.135E+03 -.221E+03 -.661E+03 -.152E+03 0.247E+03 0.650E+03 0.171E+02 -.264E+02 0.111E+02 -.716E-03 -.486E-03 0.371E-03 -.280E+03 0.522E+02 -.747E+03 0.320E+03 -.594E+02 0.742E+03 -.399E+02 0.718E+01 0.529E+01 0.443E-03 -.606E-03 -.436E-03 -.280E+03 -.522E+02 -.747E+03 0.320E+03 0.594E+02 0.742E+03 -.399E+02 -.718E+01 0.529E+01 0.443E-03 0.606E-03 -.436E-03 -.144E+01 0.479E+02 -.125E+04 0.617E+01 -.470E+02 0.131E+04 -.475E+01 -.967E+00 -.531E+02 0.352E-03 -.821E-03 -.188E-02 -.144E+01 -.479E+02 -.125E+04 0.617E+01 0.470E+02 0.131E+04 -.475E+01 0.967E+00 -.531E+02 0.352E-03 0.821E-03 -.188E-02 0.322E+02 0.221E+02 -.125E+04 -.392E+02 -.234E+02 0.130E+04 0.705E+01 0.127E+01 -.536E+02 -.174E-03 -.802E-03 -.378E-02 0.322E+02 -.221E+02 -.125E+04 -.392E+02 0.234E+02 0.130E+04 0.705E+01 -.127E+01 -.536E+02 -.174E-03 0.802E-03 -.378E-02 -.130E+03 -.931E-12 -.603E+03 0.992E+02 0.465E-13 0.585E+03 0.312E+02 0.000E+00 0.185E+02 -.181E-03 0.140E-11 -.635E-03 0.139E+03 -.170E-12 -.260E+03 -.104E+03 -.673E-12 0.269E+03 -.355E+02 0.000E+00 -.863E+01 -.525E-03 -.352E-12 -.100E-02 -.143E+03 -.729E-12 -.571E+03 0.113E+03 -.355E-12 0.561E+03 0.307E+02 0.000E+00 0.101E+02 0.722E-03 0.101E-12 -.186E-02 -.256E+01 -.665E+02 0.901E+03 -.564E+01 0.989E+02 -.907E+03 0.821E+01 -.324E+02 0.552E+01 0.807E-04 0.110E-02 -.377E-03 -.256E+01 0.665E+02 0.901E+03 -.564E+01 -.989E+02 -.907E+03 0.821E+01 0.324E+02 0.552E+01 0.807E-04 -.110E-02 -.377E-03 0.125E+03 -.128E+03 -.575E+03 -.124E+03 0.127E+03 0.537E+03 -.299E+00 0.853E+00 0.383E+02 -.543E-03 -.112E-02 -.259E-02 0.125E+03 0.128E+03 -.575E+03 -.124E+03 -.127E+03 0.537E+03 -.299E+00 -.853E+00 0.383E+02 -.543E-03 0.112E-02 -.259E-02 0.101E+03 0.169E+03 -.538E+03 -.108E+03 -.170E+03 0.502E+03 0.704E+01 0.116E+01 0.356E+02 0.494E-03 -.951E-03 -.117E-03 0.101E+03 -.169E+03 -.538E+03 -.108E+03 0.170E+03 0.502E+03 0.704E+01 -.116E+01 0.356E+02 0.494E-03 0.951E-03 -.117E-03 0.138E+02 0.387E+01 0.866E+03 0.729E+01 0.585E+01 -.843E+03 -.211E+02 -.971E+01 -.238E+02 0.740E-03 0.130E-02 -.414E-03 0.138E+02 -.387E+01 0.866E+03 0.729E+01 -.585E+01 -.843E+03 -.211E+02 0.971E+01 -.238E+02 0.740E-03 -.130E-02 -.414E-03 0.630E+02 -.963E-12 0.277E+03 -.400E+02 -.161E-11 -.245E+03 -.230E+02 0.000E+00 -.322E+02 -.503E-03 -.411E-12 0.407E-03 -.133E+03 0.183E-11 -.943E+03 0.136E+03 -.128E-12 0.903E+03 -.318E+01 0.000E+00 0.399E+02 -.715E-03 0.343E-12 -.251E-02 0.404E+02 -.264E-12 0.890E+02 -.422E+02 -.845E-13 -.973E+02 0.167E+01 0.000E+00 0.832E+01 -.109E-03 0.203E-12 0.182E-03 0.909E+02 0.219E-12 -.893E+02 -.981E+02 0.167E-13 0.937E+02 0.717E+01 0.000E+00 -.453E+01 0.151E-03 0.233E-12 -.156E-03 0.535E+02 0.102E+02 0.149E+03 -.593E+02 -.104E+02 -.153E+03 0.578E+01 0.176E+00 0.378E+01 0.236E-03 -.803E-04 0.936E-04 0.535E+02 -.102E+02 0.149E+03 -.593E+02 0.104E+02 -.153E+03 0.578E+01 -.176E+00 0.378E+01 0.236E-03 0.803E-04 0.936E-04 -.147E+01 0.535E+02 0.305E+02 0.130E+01 -.588E+02 -.253E+02 0.154E+00 0.527E+01 -.520E+01 0.151E-03 0.456E-04 -.102E-03 -.147E+01 -.535E+02 0.305E+02 0.130E+01 0.588E+02 -.253E+02 0.154E+00 -.527E+01 -.520E+01 0.151E-03 -.456E-04 -.102E-03 -.424E+02 -.701E+01 0.731E+02 0.452E+02 0.538E+01 -.807E+02 -.282E+01 0.167E+01 0.755E+01 -.108E-03 0.781E-04 0.738E-04 -.424E+02 0.701E+01 0.731E+02 0.452E+02 -.538E+01 -.807E+02 -.282E+01 -.167E+01 0.755E+01 -.108E-03 -.781E-04 0.738E-04 0.199E+02 -.448E+02 -.174E+02 -.269E+02 0.482E+02 0.168E+02 0.703E+01 -.341E+01 0.575E+00 0.130E-03 -.401E-04 -.520E-04 0.199E+02 0.448E+02 -.174E+02 -.269E+02 -.482E+02 0.168E+02 0.703E+01 0.341E+01 0.575E+00 0.130E-03 0.401E-04 -.520E-04 -.650E+02 0.261E+02 -.617E+02 0.729E+02 -.250E+02 0.633E+02 -.787E+01 -.115E+01 -.157E+01 0.199E-04 -.754E-04 -.199E-03 -.650E+02 -.261E+02 -.617E+02 0.729E+02 0.250E+02 0.633E+02 -.787E+01 0.115E+01 -.157E+01 0.199E-04 0.754E-04 -.199E-03 -.333E+01 0.527E+02 0.519E+02 0.241E+01 -.567E+02 -.591E+02 0.970E+00 0.397E+01 0.718E+01 0.134E-03 -.524E-05 0.436E-04 -.333E+01 -.527E+02 0.519E+02 0.241E+01 0.567E+02 -.591E+02 0.970E+00 -.397E+01 0.718E+01 0.134E-03 0.524E-05 0.436E-04 0.928E+01 0.885E+02 0.980E+02 -.940E+01 -.964E+02 -.993E+02 0.144E+00 0.786E+01 0.132E+01 -.769E-04 0.122E-03 0.932E-05 0.928E+01 -.885E+02 0.980E+02 -.940E+01 0.964E+02 -.993E+02 0.144E+00 -.786E+01 0.132E+01 -.769E-04 -.122E-03 0.932E-05 -.149E+02 0.292E+01 0.136E+02 0.183E+02 -.178E+01 -.761E+01 -.344E+01 -.117E+01 -.602E+01 -.343E-03 -.945E-04 -.175E-03 -.149E+02 -.292E+01 0.136E+02 0.183E+02 0.178E+01 -.761E+01 -.344E+01 0.117E+01 -.602E+01 -.343E-03 0.945E-04 -.175E-03 -.348E+02 0.494E-12 -.220E+03 0.356E+02 0.191E-13 0.228E+03 -.725E+00 0.000E+00 -.849E+01 -.473E-04 0.166E-12 0.122E-04 -.952E+02 -.122E-13 -.586E+02 0.103E+03 0.821E-14 0.551E+02 -.779E+01 0.000E+00 0.350E+01 -.214E-04 0.217E-12 0.598E-04 0.440E+02 -.885E-14 0.531E+02 -.468E+02 -.167E-12 -.607E+02 0.271E+01 0.000E+00 0.764E+01 -.119E-04 -.501E-13 0.131E-03 -.394E+02 -.149E-12 -.179E+03 0.405E+02 -.379E-13 0.186E+03 -.104E+01 0.000E+00 -.696E+01 0.589E-04 0.224E-13 -.626E-03 0.935E+02 -.602E-13 -.115E+03 -.100E+03 -.107E-12 0.120E+03 0.667E+01 0.000E+00 -.521E+01 -.150E-03 -.802E-13 -.283E-03 -.105E+03 0.120E-12 -.515E+02 0.112E+03 -.815E-13 0.478E+02 -.760E+01 0.000E+00 0.379E+01 0.120E-04 0.230E-13 -.333E-03 -.507E+02 0.219E+02 0.970E+02 0.558E+02 -.243E+02 -.932E+02 -.509E+01 0.236E+01 -.378E+01 -.525E-04 0.149E-03 -.399E-04 -.507E+02 -.219E+02 0.970E+02 0.558E+02 0.243E+02 -.932E+02 -.509E+01 -.236E+01 -.378E+01 -.525E-04 -.149E-03 -.399E-04 0.197E+02 0.487E+02 0.193E+03 -.218E+02 -.548E+02 -.197E+03 0.210E+01 0.609E+01 0.402E+01 0.540E-04 0.106E-03 -.671E-04 0.197E+02 -.487E+02 0.193E+03 -.218E+02 0.548E+02 -.197E+03 0.210E+01 -.609E+01 0.402E+01 0.540E-04 -.106E-03 -.671E-04 0.627E+02 -.186E+02 -.168E+03 -.693E+02 0.167E+02 0.172E+03 0.662E+01 0.185E+01 -.448E+01 0.158E-03 -.118E-03 -.462E-03 0.627E+02 0.186E+02 -.168E+03 -.693E+02 -.167E+02 0.172E+03 0.662E+01 -.185E+01 -.448E+01 0.158E-03 0.118E-03 -.462E-03 -.979E+01 -.459E+02 -.162E+03 0.155E+02 0.492E+02 0.166E+03 -.579E+01 -.336E+01 -.376E+01 -.558E-03 -.444E-03 -.525E-03 -.979E+01 0.459E+02 -.162E+03 0.155E+02 -.492E+02 0.166E+03 -.579E+01 0.336E+01 -.376E+01 -.558E-03 0.444E-03 -.525E-03 0.455E+02 0.164E+02 -.187E+03 -.501E+02 -.138E+02 0.194E+03 0.469E+01 -.264E+01 -.614E+01 -.664E-05 -.966E-04 -.412E-04 0.455E+02 -.164E+02 -.187E+03 -.501E+02 0.138E+02 0.194E+03 0.469E+01 0.264E+01 -.614E+01 -.664E-05 0.966E-04 -.412E-04 -.116E+02 0.504E+02 -.134E+03 0.172E+02 -.536E+02 0.137E+03 -.562E+01 0.319E+01 -.230E+01 0.127E-04 -.184E-03 -.139E-04 -.116E+02 -.504E+02 -.134E+03 0.172E+02 0.536E+02 0.137E+03 -.562E+01 -.319E+01 -.230E+01 0.127E-04 0.184E-03 -.139E-04 0.177E+02 0.692E+02 0.167E+03 -.190E+02 -.768E+02 -.169E+03 0.128E+01 0.755E+01 0.165E+01 0.675E-04 -.674E-04 -.123E-03 0.177E+02 -.692E+02 0.167E+03 -.190E+02 0.768E+02 -.169E+03 0.128E+01 -.755E+01 0.165E+01 0.675E-04 0.674E-04 -.123E-03 0.458E+02 -.374E+02 0.198E+03 -.503E+02 0.422E+02 -.203E+03 0.443E+01 -.488E+01 0.437E+01 0.908E-05 0.281E-03 -.136E-03 0.458E+02 0.374E+02 0.198E+03 -.503E+02 -.422E+02 -.203E+03 0.443E+01 0.488E+01 0.437E+01 0.908E-05 -.281E-03 -.136E-03 -.169E+02 -.267E-12 0.147E+03 0.197E+02 -.244E-12 -.153E+03 -.279E+01 0.000E+00 0.679E+01 0.697E-04 -.750E-13 -.144E-03 0.627E+02 -.542E-12 -.207E+03 -.701E+02 -.148E-13 0.212E+03 0.741E+01 0.000E+00 -.413E+01 -.761E-04 0.959E-13 -.204E-04 0.851E+02 -.393E-12 0.526E+02 -.934E+02 -.311E-12 -.531E+02 0.822E+01 0.000E+00 0.569E+00 -.250E-03 -.778E-13 0.103E-03 -.822E+02 -.218E-12 -.207E+03 0.887E+02 -.154E-13 0.213E+03 -.651E+01 0.000E+00 -.545E+01 0.433E-03 0.357E-13 0.489E-04 ----------------------------------------------------------------------------------------------- 0.670E+02 -.494E-10 0.134E+03 -.711E-13 -.486E-12 0.369E-12 -.670E+02 0.000E+00 -.134E+03 0.165E-01 -.341E-11 -.446E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.93211 8.02780 1.58206 0.002782 0.000000 -0.006233 4.45342 8.02780 4.10016 0.000684 0.000000 0.001862 5.59383 13.18916 4.54887 -0.003883 -0.000068 0.008302 5.59383 2.86644 4.54887 -0.003883 0.000068 0.008302 0.03788 0.00000 4.20086 -0.006293 0.000000 0.001481 3.42085 0.00000 1.33920 0.000157 0.000000 0.000445 2.87702 4.95526 2.19357 -0.001931 -0.000931 -0.006052 2.87702 11.10034 2.19357 -0.001931 0.000931 -0.006052 8.88151 12.18916 3.26395 0.004095 -0.017730 -0.006689 8.88151 3.86644 3.26395 0.004095 0.017730 -0.006689 1.39450 12.18341 7.97643 -0.005866 -0.000377 -0.012718 1.39450 3.87219 7.97643 -0.005866 0.000377 -0.012718 8.40143 0.00000 8.23348 -0.024581 0.000000 -0.006402 3.46927 8.02780 7.99407 -0.006289 0.000000 -0.001770 6.14891 11.80956 8.21416 -0.015586 0.005699 -0.010181 6.14891 4.24604 8.21416 -0.015586 -0.005699 -0.010181 8.52666 13.36174 6.15356 0.005701 -0.002480 0.007654 8.52666 2.69386 6.15356 0.005701 0.002480 0.007654 3.78698 10.75443 5.95858 0.005521 0.001485 -0.009421 3.78698 5.30117 5.95858 0.005521 -0.001485 -0.009421 8.52284 13.27891 9.89305 0.007075 -0.002978 0.021229 8.52284 2.77669 9.89305 0.007075 0.002978 0.021229 3.55532 10.75916 9.82382 -0.003282 0.013842 0.008187 3.55532 5.29644 9.82382 -0.003282 -0.013842 0.008187 1.37125 8.02780 2.80061 0.005777 0.000000 -0.002237 7.54375 8.02780 4.89428 -0.002470 0.000000 0.000225 2.77579 14.11810 3.69105 -0.001428 0.002900 0.001752 2.77579 1.93750 3.69105 -0.001428 -0.002900 0.001752 6.45762 0.00000 1.98389 -0.005062 0.000000 0.008423 0.41813 0.00000 1.02041 -0.000724 0.000000 -0.000693 5.69316 5.70330 1.18574 -0.001163 0.001033 0.000017 5.69316 10.35230 1.18574 -0.001163 -0.001033 0.000017 4.73534 11.68511 6.60766 0.012318 0.021383 -0.000598 4.73534 4.37049 6.60766 0.012318 -0.021383 -0.000598 9.48396 12.28125 6.43561 0.005908 -0.006338 0.006369 9.48396 3.77435 6.43561 0.005908 0.006338 0.006369 7.18459 13.07161 6.66069 0.000124 -0.003874 0.001711 7.18459 2.98399 6.66069 0.000124 0.003874 0.001711 9.04076 14.68407 6.60885 -0.010851 0.003345 0.002731 9.04076 1.37153 6.60885 -0.010851 -0.003345 0.002731 3.99265 9.36733 6.43042 -0.016554 -0.023226 -0.016940 3.99265 6.68827 6.43042 -0.016554 0.023226 -0.016940 2.37101 11.20330 6.20619 0.007819 0.008286 0.016972 2.37101 4.85230 6.20619 0.007819 -0.008286 0.016972 8.41387 13.49241 4.62564 0.006324 0.013135 0.006212 8.41387 2.56319 4.62564 0.006324 -0.013135 0.006212 4.03345 10.77660 4.47878 0.006650 -0.008915 -0.011781 4.03345 5.27900 4.47878 0.006650 0.008915 -0.011781 1.51176 8.02780 7.10005 0.006724 0.000000 0.013580 7.79252 10.51352 3.21998 0.000405 0.001990 0.000024 7.79252 5.54208 3.21998 0.000405 -0.001990 0.000024 2.09462 14.01483 7.10084 -0.003385 0.005312 -0.000210 2.09462 2.04077 7.10084 -0.003385 -0.005312 -0.000210 7.28031 10.14490 7.47998 0.011037 0.004890 -0.002009 7.28031 5.91070 7.47998 0.011037 -0.004890 -0.002009 0.80715 10.99827 4.01127 -0.009967 0.003852 -0.006190 0.80715 5.05733 4.01127 -0.009967 -0.003852 -0.006190 2.95388 11.99339 9.18342 -0.000209 -0.016631 0.001318 2.95388 4.06221 9.18342 -0.000209 0.016631 0.001318 7.74518 12.06690 9.42030 0.005045 0.005043 0.012374 7.74518 3.98870 9.42030 0.005045 -0.005043 0.012374 0.23980 13.24262 9.19306 0.000701 0.021827 -0.004325 0.23980 2.81298 9.19306 0.000701 -0.021827 -0.004325 7.77163 14.50735 9.37995 0.012695 -0.008484 -0.008716 7.77163 1.54825 9.37995 0.012695 0.008484 -0.008716 2.84061 9.56714 9.15635 -0.003166 0.003370 -0.015795 2.84061 6.48846 9.15635 -0.003166 -0.003370 -0.015795 4.98908 10.71666 9.41877 0.005364 -0.015261 0.008690 4.98908 5.33894 9.41877 0.005364 0.015261 0.008690 8.64991 13.31529 11.32680 -0.006844 -0.002862 -0.001579 8.64991 2.74031 11.32680 -0.006844 0.002862 -0.001579 3.36666 10.72568 11.24778 0.005845 0.011222 -0.002838 3.36666 5.32992 11.24778 0.005845 -0.011222 -0.002838 5.35528 8.02780 8.74268 0.007981 0.000000 0.002084 6.51838 0.00000 7.33290 0.012198 0.000000 0.003186 0.75269 0.00000 8.81554 -0.015211 0.000000 -0.011178 0.59752 2.95645 2.00535 -0.003791 0.001445 -0.001914 0.59752 13.09915 2.00535 -0.003791 -0.001445 -0.001914 5.28110 13.64024 8.74604 0.006658 -0.008959 -0.011750 5.28110 2.41536 8.74604 0.006658 0.008959 -0.011750 0.40948 10.38469 8.60535 0.004803 0.006091 0.007963 0.40948 5.67091 8.60535 0.004803 -0.006091 0.007963 7.30317 3.10539 2.05535 -0.002213 0.002704 -0.000225 7.30317 12.95021 2.05535 -0.002213 -0.002704 -0.000225 5.35753 0.00000 4.81167 -0.012112 0.000000 -0.000244 1.02148 0.00000 11.39308 -0.014847 0.000000 0.019459 1.29708 8.02780 6.15512 -0.019425 0.000000 0.016816 0.67574 8.02780 7.59598 -0.003617 0.000000 -0.013443 6.94496 10.47056 2.67254 0.004942 -0.005434 -0.008855 6.94496 5.58504 2.67254 0.004942 0.005434 -0.008855 7.75586 9.79449 3.91113 0.003158 -0.007585 -0.006605 7.75586 6.26111 3.91113 0.003158 0.007585 -0.006605 2.40541 13.82520 6.19365 0.004463 0.002580 -0.001332 2.40541 2.23040 6.19365 0.004463 -0.002580 -0.001332 1.20757 14.44053 6.99238 -0.006742 -0.006451 0.005871 1.20757 1.61507 6.99238 -0.006742 0.006451 0.005871 8.24262 10.27280 7.64413 -0.009396 -0.019624 0.004861 8.24262 5.78280 7.64413 -0.009396 0.019624 0.004861 7.18906 9.68147 6.62633 0.018912 0.005894 0.018275 7.18906 6.37413 6.62633 0.018912 -0.005894 0.018275 0.79498 10.02502 3.85753 0.002845 0.004522 0.002467 0.79498 6.03058 3.85753 0.002845 -0.004522 0.002467 1.31272 11.14526 4.87738 0.001822 -0.006847 -0.006208 1.31272 4.91034 4.87738 0.001822 0.006847 -0.006208 5.45926 8.02780 9.70858 -0.001823 0.000000 -0.017904 6.24512 8.02780 8.35992 0.000778 0.000000 -0.012901 6.17431 0.00000 6.41491 -0.001097 0.000000 0.005339 0.91870 0.00000 9.81025 0.008250 0.000000 -0.013742 5.74116 0.00000 7.91596 0.001679 0.000000 -0.001044 1.62162 0.00000 8.38812 0.003642 0.000000 0.024280 1.35749 2.59572 2.57141 -0.002304 0.001509 0.000653 1.35749 13.45988 2.57141 -0.002304 -0.001509 0.000653 0.32508 2.14788 1.48902 -0.000488 -0.000841 0.003775 0.32508 13.90772 1.48902 -0.000488 0.000841 0.003775 4.50777 13.42957 9.31116 0.011605 0.002987 -0.008292 4.50777 2.62603 9.31116 0.011605 -0.002987 -0.008292 6.01465 14.07040 9.26227 -0.016183 -0.002388 0.001248 6.01465 1.98520 9.26227 -0.016183 0.002388 0.001248 9.46512 10.69481 9.36107 0.015759 -0.002577 0.003496 9.46512 5.36079 9.36107 0.015759 0.002577 0.003496 1.23890 9.92289 8.96678 0.003447 0.000746 0.004292 1.23890 6.13271 8.96678 0.003447 -0.000746 0.004292 7.12568 2.15767 1.83073 -0.001543 -0.005776 0.002723 7.12568 13.89793 1.83073 -0.001543 0.005776 0.002723 6.74127 3.69736 1.49985 -0.002478 0.009916 0.002867 6.74127 12.35824 1.49985 -0.002478 -0.009916 0.002867 5.71175 0.00000 3.87764 -0.002655 0.000000 -0.006471 0.18666 0.00000 11.89075 -0.005399 0.000000 -0.003227 4.38394 0.00000 4.72233 0.000847 0.000000 0.001445 1.74905 0.00000 12.03255 -0.033471 0.000000 -0.002752 ----------------------------------------------------------------------------------- total drift: -0.041565 -0.000000 0.001493 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4580925489 eV energy without entropy= -680.4580925489 energy(sigma->0) = -680.45809255 d Force = 0.4804277E-03[ 0.403E-03, 0.557E-03] d Energy = 0.5092832E-03-0.289E-04 d Force = 0.8103281E+00[ 0.810E+00, 0.810E+00] d Ewald = 0.8103285E+00-0.383E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000509 1 .order -0.000480 -0.000557 -0.000403 (g-gl).g = 0.161E-02 g.g = 0.243E-02 gl.gl = 0.383E-02 g(Force) = 0.243E-02 g(Stress)= 0.000E+00 ortho = 0.267E-03 gamma = 0.42068 trial = 0.21946 opt step = 0.79491 (harmonic = 0.79491) maximal distance =0.00281694 next E = -680.458593 (d E = -0.00101) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1890317E-03 (-0.3185980E-01) number of electron 559.9999985 magnetization augmentation part 34.9589537 magnetization free energy = -0.670921698825E+03 energy without entropy= -0.670921698825E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.6637141E-03 (-0.8259623E-03) number of electron 559.9999985 magnetization augmentation part 34.9597346 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9681 0.9681 free energy = -0.670922362540E+03 energy without entropy= -0.670922362540E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7290958E-04 (-0.2870167E-04) number of electron 559.9999985 magnetization augmentation part 34.9589082 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4627 0.9893 1.9360 free energy = -0.670922289630E+03 energy without entropy= -0.670922289630E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4819783E-05 (-0.2156477E-04) number of electron 559.9999985 magnetization augmentation part 34.9587430 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3650 2.1927 0.9512 0.9512 free energy = -0.670922284810E+03 energy without entropy= -0.670922284810E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3328416E-05 (-0.4267860E-05) number of electron 559.9999985 magnetization augmentation part 34.9587430 magnetization free energy = -0.670922281482E+03 energy without entropy= -0.670922281482E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0978 2 -39.8326 3 -39.5913 4 -39.5913 5 -39.9256 6 -40.5896 7 -40.4983 8 -40.4983 9 -44.2163 10 -44.2163 11 -42.3910 12 -42.3910 13 -42.3483 14 -42.3731 15 -42.3126 16 -42.3126 17 -99.0750 18 -99.0750 19 -98.7511 20 -98.7511 21 -97.1142 22 -97.1142 23 -97.1923 24 -97.1923 25 -98.1868 26 -98.3712 27 -98.2019 28 -98.2019 29 -98.1012 30 -97.5109 31 -98.1358 32 -98.1358 33 -78.2833 34 -78.2833 35 -78.5331 36 -78.5331 37 -78.5087 38 -78.5087 39 -78.6924 40 -78.6924 41 -78.2970 42 -78.2970 43 -78.4351 44 -78.4351 45 -78.9741 46 -78.9741 47 -78.2777 48 -78.2777 49 -79.3767 50 -80.3116 51 -80.3116 52 -78.9233 53 -78.9233 54 -79.0307 55 -79.0307 56 -79.9958 57 -79.9958 58 -76.9949 59 -76.9949 60 -76.9022 61 -76.9022 62 -76.8436 63 -76.8436 64 -77.0030 65 -77.0030 66 -77.1748 67 -77.1748 68 -76.9087 69 -76.9087 70 -76.1914 71 -76.1914 72 -76.2659 73 -76.2659 74 -78.5391 75 -78.6205 76 -77.9924 77 -80.2218 78 -80.2218 79 -78.1415 80 -78.1415 81 -78.5251 82 -78.5251 83 -80.3639 84 -80.3639 85 -79.5674 86 -77.9689 87 -43.4381 88 -43.2020 89 -43.3331 90 -43.3331 91 -43.5620 92 -43.5620 93 -42.7894 94 -42.7894 95 -42.4295 96 -42.4295 97 -42.4540 98 -42.4540 99 -42.9069 100 -42.9069 101 -43.6476 102 -43.6476 103 -42.6652 104 -42.6652 105 -42.3679 106 -42.5066 107 -42.3324 108 -40.8762 109 -42.5568 110 -42.2846 111 -43.2412 112 -43.2412 113 -43.4151 114 -43.4151 115 -41.7480 116 -41.7480 117 -41.4152 118 -41.4152 119 -42.1336 120 -42.1336 121 -41.3725 122 -41.3725 123 -43.6758 124 -43.6758 125 -43.7997 126 -43.7997 127 -42.9108 128 -41.7707 129 -43.4409 130 -42.0591 E-fermi : -2.6590 XC(G=0): -3.8786 alpha+bet : -3.0568 Fermi energy: -2.6590036233 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7985 2.00000 2 -33.3045 2.00000 3 -33.2210 2.00000 4 -33.2210 2.00000 5 -32.6417 2.00000 6 -32.5602 2.00000 7 -32.3340 2.00000 8 -32.3335 2.00000 9 -27.5032 2.00000 10 -27.4959 2.00000 11 -27.1050 2.00000 12 -27.0975 2.00000 13 -25.5511 2.00000 14 -25.5447 2.00000 15 -25.4679 2.00000 16 -25.4624 2.00000 17 -25.0063 2.00000 18 -25.0044 2.00000 19 -24.8048 2.00000 20 -24.8020 2.00000 21 -24.7666 2.00000 22 -24.7647 2.00000 23 -24.5209 2.00000 24 -24.5192 2.00000 25 -24.2398 2.00000 26 -24.0913 2.00000 27 -23.7451 2.00000 28 -23.7161 2.00000 29 -23.7023 2.00000 30 -23.6879 2.00000 31 -23.3916 2.00000 32 -23.3421 2.00000 33 -23.3323 2.00000 34 -23.3057 2.00000 35 -23.2952 2.00000 36 -23.2671 2.00000 37 -23.1936 2.00000 38 -23.1809 2.00000 39 -23.0858 2.00000 40 -23.0794 2.00000 41 -23.0249 2.00000 42 -22.9650 2.00000 43 -22.9146 2.00000 44 -22.9031 2.00000 45 -22.8678 2.00000 46 -22.7763 2.00000 47 -22.7707 2.00000 48 -22.7472 2.00000 49 -22.7389 2.00000 50 -22.4286 2.00000 51 -21.4750 2.00000 52 -21.4636 2.00000 53 -21.4044 2.00000 54 -21.3989 2.00000 55 -21.3562 2.00000 56 -21.3470 2.00000 57 -21.3237 2.00000 58 -21.2990 2.00000 59 -21.2826 2.00000 60 -21.2715 2.00000 61 -21.2480 2.00000 62 -21.2326 2.00000 63 -18.0063 2.00000 64 -17.9040 2.00000 65 -17.8356 2.00000 66 -17.7899 2.00000 67 -17.7742 2.00000 68 -17.6823 2.00000 69 -17.6678 2.00000 70 -17.3101 2.00000 71 -17.2400 2.00000 72 -17.1803 2.00000 73 -17.1492 2.00000 74 -16.8332 2.00000 75 -16.7874 2.00000 76 -16.7649 2.00000 77 -16.7396 2.00000 78 -16.7245 2.00000 79 -16.7160 2.00000 80 -16.6493 2.00000 81 -16.6477 2.00000 82 -16.5423 2.00000 83 -16.1681 2.00000 84 -16.1589 2.00000 85 -16.0961 2.00000 86 -16.0695 2.00000 87 -16.0597 2.00000 88 -16.0407 2.00000 89 -15.8959 2.00000 90 -15.8785 2.00000 91 -15.8566 2.00000 92 -15.8499 2.00000 93 -15.8368 2.00000 94 -15.8315 2.00000 95 -13.4716 2.00000 96 -13.3162 2.00000 97 -13.2055 2.00000 98 -13.1227 2.00000 99 -13.0052 2.00000 100 -12.8378 2.00000 101 -12.6664 2.00000 102 -12.5684 2.00000 103 -12.4244 2.00000 104 -12.3733 2.00000 105 -12.2485 2.00000 106 -12.2365 2.00000 107 -12.1743 2.00000 108 -12.0303 2.00000 109 -11.8506 2.00000 110 -11.8385 2.00000 111 -11.7288 2.00000 112 -11.6593 2.00000 113 -11.6534 2.00000 114 -11.5981 2.00000 115 -11.5422 2.00000 116 -11.3565 2.00000 117 -11.3126 2.00000 118 -11.1792 2.00000 119 -11.0909 2.00000 120 -11.0232 2.00000 121 -10.9593 2.00000 122 -10.9502 2.00000 123 -10.8851 2.00000 124 -10.8582 2.00000 125 -10.7510 2.00000 126 -10.7470 2.00000 127 -10.7057 2.00000 128 -10.6547 2.00000 129 -10.5967 2.00000 130 -10.5913 2.00000 131 -10.4969 2.00000 132 -10.4376 2.00000 133 -10.4025 2.00000 134 -10.2201 2.00000 135 -10.1831 2.00000 136 -10.1009 2.00000 137 -10.0863 2.00000 138 -10.0593 2.00000 139 -9.9672 2.00000 140 -9.9522 2.00000 141 -9.6987 2.00000 142 -9.6584 2.00000 143 -9.5245 2.00000 144 -9.4251 2.00000 145 -9.3699 2.00000 146 -9.3697 2.00000 147 -9.3530 2.00000 148 -9.2724 2.00000 149 -9.2287 2.00000 150 -8.9703 2.00000 151 -8.9653 2.00000 152 -8.9041 2.00000 153 -8.8901 2.00000 154 -8.6864 2.00000 155 -8.4057 2.00000 156 -8.3661 2.00000 157 -8.3488 2.00000 158 -8.3108 2.00000 159 -8.2195 2.00000 160 -8.1631 2.00000 161 -8.0414 2.00000 162 -8.0055 2.00000 163 -7.9595 2.00000 164 -7.8937 2.00000 165 -7.8886 2.00000 166 -7.8357 2.00000 167 -7.8097 2.00000 168 -7.7742 2.00000 169 -7.7361 2.00000 170 -7.6562 2.00000 171 -7.6488 2.00000 172 -7.5845 2.00000 173 -7.5064 2.00000 174 -7.4606 2.00000 175 -7.4540 2.00000 176 -7.3388 2.00000 177 -7.3254 2.00000 178 -7.2826 2.00000 179 -7.2777 2.00000 180 -7.2464 2.00000 181 -7.2194 2.00000 182 -7.2082 2.00000 183 -7.1771 2.00000 184 -7.1083 2.00000 185 -7.0817 2.00000 186 -7.0668 2.00000 187 -6.9963 2.00000 188 -6.9775 2.00000 189 -6.9311 2.00000 190 -6.9102 2.00000 191 -6.9017 2.00000 192 -6.8378 2.00000 193 -6.7638 2.00000 194 -6.7135 2.00000 195 -6.6955 2.00000 196 -6.6574 2.00000 197 -6.6229 2.00000 198 -6.5528 2.00000 199 -6.4460 2.00000 200 -6.4283 2.00000 201 -6.4190 2.00000 202 -6.3459 2.00000 203 -6.2345 2.00000 204 -6.2311 2.00000 205 -6.2115 2.00000 206 -6.1314 2.00000 207 -6.1275 2.00000 208 -6.0935 2.00000 209 -6.0819 2.00000 210 -6.0712 2.00000 211 -6.0510 2.00000 212 -6.0317 2.00000 213 -6.0266 2.00000 214 -6.0110 2.00000 215 -6.0090 2.00000 216 -5.9829 2.00000 217 -5.9575 2.00000 218 -5.9399 2.00000 219 -5.9285 2.00000 220 -5.8927 2.00000 221 -5.8878 2.00000 222 -5.8802 2.00000 223 -5.8277 2.00000 224 -5.8187 2.00000 225 -5.7919 2.00000 226 -5.7784 2.00000 227 -5.7707 2.00000 228 -5.7322 2.00000 229 -5.7094 2.00000 230 -5.6845 2.00000 231 -5.6569 2.00000 232 -5.6429 2.00000 233 -5.6349 2.00000 234 -5.5310 2.00000 235 -5.5065 2.00000 236 -5.4712 2.00000 237 -5.3942 2.00000 238 -5.3158 2.00000 239 -5.2864 2.00000 240 -5.2584 2.00000 241 -5.2039 2.00000 242 -5.1754 2.00000 243 -5.1491 2.00000 244 -5.1426 2.00000 245 -5.1302 2.00000 246 -5.0988 2.00000 247 -5.0900 2.00000 248 -5.0801 2.00000 249 -5.0587 2.00000 250 -5.0388 2.00000 251 -5.0189 2.00000 252 -5.0136 2.00000 253 -4.9924 2.00000 254 -4.9867 2.00000 255 -4.9628 2.00000 256 -4.9157 2.00000 257 -4.8845 2.00000 258 -4.8342 2.00000 259 -4.8045 2.00000 260 -4.8043 2.00000 261 -4.7880 2.00000 262 -4.7456 2.00000 263 -4.7359 2.00000 264 -4.7098 2.00000 265 -4.6870 2.00000 266 -4.5766 2.00000 267 -4.4820 2.00000 268 -4.3761 2.00000 269 -3.8829 2.00000 270 -3.7111 2.00000 271 -3.6166 2.00000 272 -3.4770 2.00000 273 -3.1239 2.00000 274 -3.0734 2.00000 275 -3.0710 2.00000 276 -3.0417 2.00000 277 -3.0318 2.00000 278 -2.9525 2.00000 279 -2.9223 2.00000 280 -2.9063 2.00000 281 -0.5676 0.00000 282 0.2170 0.00000 283 0.2532 0.00000 284 0.7016 0.00000 285 1.1245 0.00000 286 1.1698 0.00000 287 1.1970 0.00000 288 1.3525 0.00000 289 1.4619 0.00000 290 1.5518 0.00000 291 1.7172 0.00000 292 1.7512 0.00000 293 1.8104 0.00000 294 1.8540 0.00000 295 1.9688 0.00000 296 2.0374 0.00000 297 2.0812 0.00000 298 2.1843 0.00000 299 2.2319 0.00000 300 2.2478 0.00000 301 2.3392 0.00000 302 2.3798 0.00000 303 2.4374 0.00000 304 2.4629 0.00000 305 2.5670 0.00000 306 2.6322 0.00000 307 2.6976 0.00000 308 2.7769 0.00000 309 2.7922 0.00000 310 2.8063 0.00000 311 2.8480 0.00000 312 2.8622 0.00000 313 2.9060 0.00000 314 2.9647 0.00000 315 3.0453 0.00000 316 3.0511 0.00000 317 3.1352 0.00000 318 3.1586 0.00000 319 3.1670 0.00000 320 3.1975 0.00000 321 3.2825 0.00000 322 3.2835 0.00000 323 3.3330 0.00000 324 3.3713 0.00000 325 3.4213 0.00000 326 3.4220 0.00000 327 3.4921 0.00000 328 3.4962 0.00000 329 3.5540 0.00000 330 3.5618 0.00000 331 3.6142 0.00000 332 3.6641 0.00000 333 3.6659 0.00000 334 3.7100 0.00000 335 3.7220 0.00000 336 3.7391 0.00000 337 3.7781 0.00000 338 3.8104 0.00000 339 3.8690 0.00000 340 3.8893 0.00000 341 3.9188 0.00000 342 3.9331 0.00000 343 3.9890 0.00000 344 4.0119 0.00000 345 4.0243 0.00000 346 4.0482 0.00000 347 4.0493 0.00000 348 4.0862 0.00000 349 4.1123 0.00000 350 4.1257 0.00000 351 4.1770 0.00000 352 4.1804 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7985 2.00000 2 -33.3045 2.00000 3 -33.2210 2.00000 4 -33.2210 2.00000 5 -32.6417 2.00000 6 -32.5602 2.00000 7 -32.3340 2.00000 8 -32.3335 2.00000 9 -27.5031 2.00000 10 -27.4958 2.00000 11 -27.1052 2.00000 12 -27.0976 2.00000 13 -25.5501 2.00000 14 -25.5437 2.00000 15 -25.4690 2.00000 16 -25.4635 2.00000 17 -25.0064 2.00000 18 -25.0045 2.00000 19 -24.8048 2.00000 20 -24.8020 2.00000 21 -24.7667 2.00000 22 -24.7648 2.00000 23 -24.5205 2.00000 24 -24.5188 2.00000 25 -24.2398 2.00000 26 -24.0913 2.00000 27 -23.7443 2.00000 28 -23.7152 2.00000 29 -23.7047 2.00000 30 -23.6899 2.00000 31 -23.3909 2.00000 32 -23.3408 2.00000 33 -23.3296 2.00000 34 -23.3065 2.00000 35 -23.2943 2.00000 36 -23.2672 2.00000 37 -23.1937 2.00000 38 -23.1812 2.00000 39 -23.0834 2.00000 40 -23.0781 2.00000 41 -23.0246 2.00000 42 -22.9659 2.00000 43 -22.9174 2.00000 44 -22.9051 2.00000 45 -22.8678 2.00000 46 -22.7758 2.00000 47 -22.7700 2.00000 48 -22.7481 2.00000 49 -22.7398 2.00000 50 -22.4286 2.00000 51 -21.4714 2.00000 52 -21.4604 2.00000 53 -21.3895 2.00000 54 -21.3875 2.00000 55 -21.3652 2.00000 56 -21.3532 2.00000 57 -21.3314 2.00000 58 -21.3062 2.00000 59 -21.2848 2.00000 60 -21.2728 2.00000 61 -21.2476 2.00000 62 -21.2327 2.00000 63 -18.0098 2.00000 64 -17.9040 2.00000 65 -17.8358 2.00000 66 -17.7828 2.00000 67 -17.7747 2.00000 68 -17.6897 2.00000 69 -17.6778 2.00000 70 -17.3095 2.00000 71 -17.2397 2.00000 72 -17.1504 2.00000 73 -17.1463 2.00000 74 -16.8331 2.00000 75 -16.7871 2.00000 76 -16.7649 2.00000 77 -16.7389 2.00000 78 -16.7247 2.00000 79 -16.7176 2.00000 80 -16.6481 2.00000 81 -16.6471 2.00000 82 -16.5630 2.00000 83 -16.1671 2.00000 84 -16.1596 2.00000 85 -16.0962 2.00000 86 -16.0710 2.00000 87 -16.0604 2.00000 88 -16.0406 2.00000 89 -15.8951 2.00000 90 -15.8789 2.00000 91 -15.8565 2.00000 92 -15.8481 2.00000 93 -15.8374 2.00000 94 -15.8316 2.00000 95 -13.4217 2.00000 96 -13.2650 2.00000 97 -13.1952 2.00000 98 -13.1293 2.00000 99 -13.0638 2.00000 100 -12.9220 2.00000 101 -12.6628 2.00000 102 -12.5680 2.00000 103 -12.4213 2.00000 104 -12.3715 2.00000 105 -12.2486 2.00000 106 -12.2355 2.00000 107 -12.1749 2.00000 108 -12.0282 2.00000 109 -11.8718 2.00000 110 -11.8680 2.00000 111 -11.7440 2.00000 112 -11.6559 2.00000 113 -11.6205 2.00000 114 -11.5266 2.00000 115 -11.5249 2.00000 116 -11.3509 2.00000 117 -11.3216 2.00000 118 -11.2031 2.00000 119 -11.0997 2.00000 120 -11.0604 2.00000 121 -10.9280 2.00000 122 -10.9029 2.00000 123 -10.8918 2.00000 124 -10.8453 2.00000 125 -10.8062 2.00000 126 -10.7943 2.00000 127 -10.7462 2.00000 128 -10.6585 2.00000 129 -10.5863 2.00000 130 -10.5694 2.00000 131 -10.4507 2.00000 132 -10.4366 2.00000 133 -10.3811 2.00000 134 -10.1864 2.00000 135 -10.1738 2.00000 136 -10.0957 2.00000 137 -10.0947 2.00000 138 -10.0624 2.00000 139 -9.9809 2.00000 140 -9.9478 2.00000 141 -9.7176 2.00000 142 -9.6802 2.00000 143 -9.5362 2.00000 144 -9.4289 2.00000 145 -9.4071 2.00000 146 -9.3580 2.00000 147 -9.3050 2.00000 148 -9.2704 2.00000 149 -9.1195 2.00000 150 -9.0418 2.00000 151 -8.9704 2.00000 152 -8.9353 2.00000 153 -8.8879 2.00000 154 -8.6614 2.00000 155 -8.4479 2.00000 156 -8.3984 2.00000 157 -8.3769 2.00000 158 -8.2870 2.00000 159 -8.2120 2.00000 160 -8.1581 2.00000 161 -7.9921 2.00000 162 -7.9839 2.00000 163 -7.9513 2.00000 164 -7.9429 2.00000 165 -7.9100 2.00000 166 -7.8394 2.00000 167 -7.7758 2.00000 168 -7.7680 2.00000 169 -7.7321 2.00000 170 -7.6410 2.00000 171 -7.6296 2.00000 172 -7.5723 2.00000 173 -7.5019 2.00000 174 -7.4865 2.00000 175 -7.4766 2.00000 176 -7.4104 2.00000 177 -7.3917 2.00000 178 -7.2834 2.00000 179 -7.2307 2.00000 180 -7.2128 2.00000 181 -7.1799 2.00000 182 -7.1667 2.00000 183 -7.1216 2.00000 184 -7.0826 2.00000 185 -7.0652 2.00000 186 -7.0432 2.00000 187 -7.0230 2.00000 188 -6.9455 2.00000 189 -6.9411 2.00000 190 -6.8931 2.00000 191 -6.8928 2.00000 192 -6.8200 2.00000 193 -6.8191 2.00000 194 -6.7283 2.00000 195 -6.7244 2.00000 196 -6.7036 2.00000 197 -6.6662 2.00000 198 -6.5510 2.00000 199 -6.4624 2.00000 200 -6.3955 2.00000 201 -6.3457 2.00000 202 -6.3131 2.00000 203 -6.2695 2.00000 204 -6.2318 2.00000 205 -6.1976 2.00000 206 -6.1514 2.00000 207 -6.1193 2.00000 208 -6.0954 2.00000 209 -6.0593 2.00000 210 -6.0445 2.00000 211 -6.0400 2.00000 212 -6.0393 2.00000 213 -6.0243 2.00000 214 -6.0094 2.00000 215 -5.9995 2.00000 216 -5.9908 2.00000 217 -5.9735 2.00000 218 -5.9666 2.00000 219 -5.9425 2.00000 220 -5.9187 2.00000 221 -5.8763 2.00000 222 -5.8608 2.00000 223 -5.8553 2.00000 224 -5.8183 2.00000 225 -5.7941 2.00000 226 -5.7728 2.00000 227 -5.7723 2.00000 228 -5.7628 2.00000 229 -5.7269 2.00000 230 -5.6949 2.00000 231 -5.6772 2.00000 232 -5.6448 2.00000 233 -5.6049 2.00000 234 -5.4867 2.00000 235 -5.4760 2.00000 236 -5.4670 2.00000 237 -5.3840 2.00000 238 -5.3354 2.00000 239 -5.2804 2.00000 240 -5.2704 2.00000 241 -5.1804 2.00000 242 -5.1693 2.00000 243 -5.1667 2.00000 244 -5.1545 2.00000 245 -5.1521 2.00000 246 -5.1173 2.00000 247 -5.1157 2.00000 248 -5.1030 2.00000 249 -5.0774 2.00000 250 -5.0499 2.00000 251 -5.0387 2.00000 252 -5.0121 2.00000 253 -5.0058 2.00000 254 -4.9640 2.00000 255 -4.9063 2.00000 256 -4.9060 2.00000 257 -4.8914 2.00000 258 -4.8755 2.00000 259 -4.8236 2.00000 260 -4.8127 2.00000 261 -4.7937 2.00000 262 -4.7467 2.00000 263 -4.7457 2.00000 264 -4.7089 2.00000 265 -4.6952 2.00000 266 -4.5752 2.00000 267 -4.4819 2.00000 268 -4.3785 2.00000 269 -3.8256 2.00000 270 -3.6672 2.00000 271 -3.6596 2.00000 272 -3.5285 2.00000 273 -3.1275 2.00000 274 -3.0810 2.00000 275 -3.0659 2.00000 276 -3.0494 2.00000 277 -3.0040 2.00000 278 -2.9410 2.00000 279 -2.9376 2.00000 280 -2.9198 2.00000 281 -0.0761 0.00000 282 -0.0417 0.00000 283 0.5437 0.00000 284 0.7120 0.00000 285 0.7414 0.00000 286 0.9013 0.00000 287 0.9382 0.00000 288 1.2219 0.00000 289 1.6032 0.00000 290 1.7078 0.00000 291 1.7211 0.00000 292 1.7727 0.00000 293 1.8585 0.00000 294 1.8822 0.00000 295 1.9658 0.00000 296 2.0713 0.00000 297 2.1122 0.00000 298 2.1419 0.00000 299 2.2228 0.00000 300 2.3440 0.00000 301 2.3748 0.00000 302 2.4206 0.00000 303 2.5091 0.00000 304 2.5390 0.00000 305 2.5890 0.00000 306 2.6383 0.00000 307 2.6822 0.00000 308 2.6832 0.00000 309 2.7630 0.00000 310 2.7946 0.00000 311 2.8260 0.00000 312 2.8907 0.00000 313 2.9085 0.00000 314 2.9962 0.00000 315 3.0250 0.00000 316 3.0999 0.00000 317 3.1604 0.00000 318 3.1635 0.00000 319 3.2139 0.00000 320 3.2199 0.00000 321 3.2376 0.00000 322 3.2652 0.00000 323 3.2678 0.00000 324 3.3489 0.00000 325 3.3757 0.00000 326 3.4129 0.00000 327 3.4438 0.00000 328 3.4668 0.00000 329 3.5345 0.00000 330 3.5662 0.00000 331 3.6040 0.00000 332 3.6482 0.00000 333 3.6724 0.00000 334 3.7219 0.00000 335 3.7438 0.00000 336 3.7581 0.00000 337 3.7708 0.00000 338 3.7996 0.00000 339 3.8005 0.00000 340 3.8143 0.00000 341 3.8678 0.00000 342 3.8912 0.00000 343 3.9060 0.00000 344 3.9195 0.00000 345 3.9619 0.00000 346 4.0396 0.00000 347 4.0427 0.00000 348 4.0801 0.00000 349 4.1049 0.00000 350 4.1195 0.00000 351 4.1512 0.00000 352 4.1644 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.094 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.094 -1.336 0.000 0.003 -0.002 0.000 0.003 -0.002 0.000 0.000 -18.262 0.000 -0.000 -17.963 0.000 -0.000 0.001 0.003 0.000 -18.267 0.007 0.000 -17.967 0.007 -0.001 -0.002 -0.000 0.007 -18.259 -0.000 0.007 -17.960 0.000 0.000 -17.963 0.000 -0.000 -17.661 0.000 -0.000 0.001 0.003 0.000 -17.967 0.007 0.000 -17.665 0.006 -0.001 -0.002 -0.000 0.007 -17.960 -0.000 0.006 -17.659 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 0.000 0.000 0.002 0.000 -0.000 0.002 0.000 -0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.006 0.001 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.022 0.000 -0.048 0.022 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.197 0.000 -0.226 0.095 0.000 0.192 -0.080 0.000 0.000 -0.008 0.007 0.001 0.000 0.000 3.136 0.000 0.000 -1.126 0.000 0.000 0.057 -0.036 0.000 0.000 0.000 0.047 -0.226 0.000 2.643 0.361 0.000 -0.693 -0.289 0.000 0.000 -0.043 0.007 0.006 -0.022 0.095 0.000 0.361 3.158 0.000 -0.289 -1.128 0.000 0.000 -0.014 -0.025 -0.026 0.000 0.000 -1.126 0.000 0.000 1.127 0.000 0.000 -0.049 0.029 0.000 0.000 0.000 -0.048 0.192 0.000 -0.693 -0.289 0.000 0.751 0.221 0.000 0.000 0.034 -0.005 -0.006 0.022 -0.080 0.000 -0.289 -1.128 0.000 0.221 1.109 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.057 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.036 0.000 0.000 0.029 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.043 -0.014 0.000 0.034 0.012 0.000 0.000 0.005 -0.001 -0.000 -0.004 0.007 0.000 0.007 -0.025 0.000 -0.005 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.006 -0.026 0.000 -0.006 0.025 0.000 0.000 -0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130462 Edisp (eV): -9.53637 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127582.06758126840.64529************ -0.00000 -0.00000 705.76102 Hartree136579.57536136534.75798************ -0.00000 -0.00000 440.66786 E(xc) -2505.54354 -2509.40449 -2506.58702 -0.00000 -0.00000 2.12903 Local ************************254995.76215 0.00000 0.00000 -1098.42289 n-local -683.09347 -691.86660 -680.78229 0.00000 -0.00000 -2.83141 augment 154.25475 169.98529 156.14037 -0.00000 -0.00000 -2.53586 Kinetic 10153.34425 10373.68997 10181.54230 -0.00000 0.00000 -45.06317 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.69760 -11.24775 -8.35889 -0.00000 0.00000 0.42809 ------------------------------------------------------------------------------------- Total -5.48870 -5.98274 -3.42327 0.00000 0.00000 0.13266 in kB -2.28171 -2.48708 -1.42309 0.00000 0.00000 0.05515 external pressure = -2.06 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.610E+02 0.906E-11 0.133E+04 0.604E+02 0.172E-13 -.133E+04 0.610E+00 0.000E+00 -.135E+01 0.352E-02 -.666E-12 0.854E-03 -.482E+02 -.694E-12 0.870E+03 0.477E+02 0.162E-14 -.867E+03 0.435E+00 0.000E+00 -.317E+01 -.519E-03 -.418E-12 -.216E-02 0.883E+02 -.638E+02 0.675E+03 -.885E+02 0.634E+02 -.672E+03 0.113E+00 0.342E+00 -.245E+01 -.801E-03 -.129E-02 0.929E-03 0.883E+02 0.638E+02 0.675E+03 -.885E+02 -.634E+02 -.672E+03 0.113E+00 -.342E+00 -.245E+01 -.801E-03 0.129E-02 0.929E-03 -.862E+02 -.453E-12 0.774E+03 0.858E+02 -.231E-13 -.773E+03 0.367E+00 0.000E+00 -.617E+00 0.105E-02 -.125E-12 0.124E-02 -.595E+02 -.751E-12 0.135E+04 0.582E+02 -.267E-14 -.134E+04 0.128E+01 0.000E+00 -.252E+01 -.159E-02 -.530E-12 -.499E-03 -.524E+01 -.472E+02 0.135E+04 0.637E+01 0.476E+02 -.135E+04 -.104E+01 -.407E+00 -.305E+01 -.306E-02 0.270E-02 -.116E-02 -.524E+01 0.472E+02 0.135E+04 0.637E+01 -.476E+02 -.135E+04 -.104E+01 0.407E+00 -.305E+01 -.306E-02 -.270E-02 -.116E-02 -.575E+01 0.215E+02 0.231E+03 0.541E+01 -.209E+02 -.230E+03 0.349E+00 -.669E+00 -.110E+01 0.535E-03 -.867E-03 -.996E-04 -.575E+01 -.215E+02 0.231E+03 0.541E+01 0.209E+02 -.230E+03 0.349E+00 0.669E+00 -.110E+01 0.535E-03 0.867E-03 -.996E-04 -.133E+02 0.641E+01 -.129E+03 0.133E+02 -.582E+01 0.131E+03 0.436E-01 -.595E+00 -.197E+01 -.406E-04 -.231E-03 -.590E-03 -.133E+02 -.641E+01 -.129E+03 0.133E+02 0.582E+01 0.131E+03 0.436E-01 0.595E+00 -.197E+01 -.406E-04 0.231E-03 -.590E-03 0.105E+02 0.236E-12 -.153E+03 -.108E+02 -.202E-13 0.155E+03 0.283E+00 0.000E+00 -.149E+01 0.523E-03 0.404E-12 -.809E-03 0.496E+01 0.173E-12 -.137E+03 -.471E+01 0.985E-14 0.138E+03 -.265E+00 0.000E+00 -.127E+01 -.639E-03 -.220E-12 -.400E-03 -.720E+00 0.181E+02 -.152E+03 0.420E+00 -.180E+02 0.154E+03 0.277E+00 -.537E-01 -.189E+01 -.180E-03 -.118E-03 -.519E-03 -.720E+00 -.181E+02 -.152E+03 0.420E+00 0.180E+02 0.154E+03 0.277E+00 0.537E-01 -.189E+01 -.180E-03 0.118E-03 -.519E-03 0.589E+01 0.265E+02 0.791E+02 -.614E+01 -.285E+02 -.750E+02 0.194E+00 0.205E+01 -.414E+01 0.227E-02 -.196E-02 -.171E-04 0.589E+01 -.265E+02 0.791E+02 -.614E+01 0.285E+02 -.750E+02 0.194E+00 -.205E+01 -.414E+01 0.227E-02 0.196E-02 -.171E-04 -.186E+01 0.126E+02 0.106E+03 0.324E+01 -.131E+02 -.105E+03 -.135E+01 0.597E+00 -.549E+00 -.157E-02 -.802E-03 -.216E-02 -.186E+01 -.126E+02 0.106E+03 0.324E+01 0.131E+02 -.105E+03 -.135E+01 -.597E+00 -.549E+00 -.157E-02 0.802E-03 -.216E-02 0.220E+02 0.424E+02 -.860E+03 -.202E+02 -.429E+02 0.867E+03 -.180E+01 0.518E+00 -.684E+01 0.150E-02 -.138E-02 -.309E-02 0.220E+02 -.424E+02 -.860E+03 -.202E+02 0.429E+02 0.867E+03 -.180E+01 -.518E+00 -.684E+01 0.150E-02 0.138E-02 -.309E-02 -.670E+01 0.151E+02 -.847E+03 0.749E+01 -.138E+02 0.855E+03 -.826E+00 -.128E+01 -.772E+01 -.960E-03 -.295E-03 -.429E-03 -.670E+01 -.151E+02 -.847E+03 0.749E+01 0.138E+02 0.855E+03 -.826E+00 0.128E+01 -.772E+01 -.960E-03 0.295E-03 -.429E-03 0.126E+02 -.110E-11 0.864E+03 -.125E+02 -.522E-14 -.864E+03 -.155E+00 0.000E+00 0.121E+00 -.230E-03 -.202E-12 -.247E-03 -.669E+02 -.364E-11 0.289E+03 0.671E+02 -.318E-14 -.288E+03 -.189E+00 0.000E+00 -.779E+00 0.175E-02 -.929E-12 -.347E-03 -.484E+02 -.545E+02 0.622E+03 0.488E+02 0.548E+02 -.621E+03 -.336E+00 -.239E+00 -.690E+00 -.204E-02 -.271E-03 0.973E-03 -.484E+02 0.545E+02 0.622E+03 0.488E+02 -.548E+02 -.621E+03 -.336E+00 0.239E+00 -.690E+00 -.204E-02 0.271E-03 0.973E-03 0.139E+02 0.151E-11 0.100E+04 -.133E+02 -.204E-13 -.100E+04 -.602E+00 0.000E+00 0.567E+00 -.249E-03 -.337E-12 0.983E-03 0.272E+02 0.333E-11 0.110E+04 -.277E+02 -.195E-13 -.110E+04 0.563E+00 0.000E+00 0.620E+00 0.257E-03 -.591E-14 0.488E-03 0.479E+02 -.349E+02 0.110E+04 -.484E+02 0.352E+02 -.110E+04 0.517E+00 -.395E+00 0.102E+01 0.769E-03 0.680E-04 -.279E-03 0.479E+02 0.349E+02 0.110E+04 -.484E+02 -.352E+02 -.110E+04 0.517E+00 0.395E+00 0.102E+01 0.769E-03 -.680E-04 -.279E-03 -.138E+03 -.146E+03 -.144E+03 0.163E+03 0.176E+03 0.162E+03 -.253E+02 -.293E+02 -.181E+02 0.576E-02 0.504E-02 0.309E-02 -.138E+03 0.146E+03 -.144E+03 0.163E+03 -.176E+03 0.162E+03 -.253E+02 0.293E+02 -.181E+02 0.576E-02 -.504E-02 0.309E-02 -.128E+03 0.247E+03 -.269E+02 0.155E+03 -.283E+03 0.327E+02 -.270E+02 0.360E+02 -.583E+01 0.113E-02 -.877E-03 -.680E-03 -.128E+03 -.247E+03 -.269E+02 0.155E+03 0.283E+03 0.327E+02 -.270E+02 -.360E+02 -.583E+01 0.113E-02 0.877E-03 -.680E-03 0.236E+03 0.609E+02 -.131E+03 -.279E+03 -.672E+02 0.147E+03 0.425E+02 0.633E+01 -.162E+02 -.545E-03 -.243E-02 0.528E-04 0.236E+03 -.609E+02 -.131E+03 -.279E+03 0.672E+02 0.147E+03 0.425E+02 -.633E+01 -.162E+02 -.545E-03 0.243E-02 0.528E-04 -.919E+02 -.199E+03 -.853E+02 0.106E+03 0.237E+03 0.969E+02 -.144E+02 -.380E+02 -.117E+02 0.914E-03 -.957E-03 -.870E-03 -.919E+02 0.199E+03 -.853E+02 0.106E+03 -.237E+03 0.969E+02 -.144E+02 0.380E+02 -.117E+02 0.914E-03 0.957E-03 -.870E-03 -.650E+02 0.216E+03 -.681E+02 0.734E+02 -.255E+03 0.799E+02 -.841E+01 0.398E+02 -.120E+02 -.270E-02 -.735E-02 -.953E-03 -.650E+02 -.216E+03 -.681E+02 0.734E+02 0.255E+03 0.799E+02 -.841E+01 -.398E+02 -.120E+02 -.270E-02 0.735E-02 -.953E-03 0.203E+03 -.316E+02 0.100E+02 -.241E+03 0.427E+02 -.305E+01 0.376E+02 -.112E+02 -.696E+01 -.684E-02 0.115E-02 -.129E-02 0.203E+03 0.316E+02 0.100E+02 -.241E+03 -.427E+02 -.305E+01 0.376E+02 0.112E+02 -.696E+01 -.684E-02 -.115E-02 -.129E-02 0.159E+02 -.202E+02 0.612E+03 -.214E+02 0.307E+02 -.644E+03 0.547E+01 -.105E+02 0.328E+02 0.198E-02 -.198E-02 -.237E-04 0.159E+02 0.202E+02 0.612E+03 -.214E+02 -.307E+02 -.644E+03 0.547E+01 0.105E+02 0.328E+02 0.198E-02 0.198E-02 -.237E-04 -.671E+02 0.189E+02 0.651E+03 0.749E+02 -.180E+02 -.692E+03 -.783E+01 -.957E+00 0.412E+02 -.117E-02 -.148E-02 -.746E-02 -.671E+02 -.189E+02 0.651E+03 0.749E+02 0.180E+02 -.692E+03 -.783E+01 0.957E+00 0.412E+02 -.117E-02 0.148E-02 -.746E-02 0.131E+03 0.722E-12 -.163E+03 -.944E+02 -.249E-14 0.179E+03 -.361E+02 0.000E+00 -.161E+02 -.165E-02 -.934E-12 0.195E-02 -.373E+02 0.458E+02 0.627E+03 0.595E+02 -.281E+02 -.632E+03 -.221E+02 -.177E+02 0.558E+01 0.102E-02 -.328E-02 -.174E-02 -.373E+02 -.458E+02 0.627E+03 0.595E+02 0.281E+02 -.632E+03 -.221E+02 0.177E+02 0.558E+01 0.102E-02 0.328E-02 -.174E-02 -.186E+03 -.113E+03 -.221E+03 0.208E+03 0.110E+03 0.258E+03 -.221E+02 0.266E+01 -.369E+02 -.185E-02 0.465E-03 -.252E-03 -.186E+03 0.113E+03 -.221E+03 0.208E+03 -.110E+03 0.258E+03 -.221E+02 -.266E+01 -.369E+02 -.185E-02 -.465E-03 -.252E-03 -.233E+02 0.157E+03 -.301E+03 -.469E+01 -.149E+03 0.328E+03 0.280E+02 -.785E+01 -.260E+02 0.211E-02 -.134E-02 0.377E-03 -.233E+02 -.157E+03 -.301E+03 -.469E+01 0.149E+03 0.328E+03 0.280E+02 0.785E+01 -.260E+02 0.211E-02 0.134E-02 0.377E-03 0.479E+02 0.673E+02 0.542E+03 -.576E+02 -.423E+02 -.558E+03 0.970E+01 -.249E+02 0.161E+02 -.658E-03 -.330E-02 -.102E-05 0.479E+02 -.673E+02 0.542E+03 -.576E+02 0.423E+02 -.558E+03 0.970E+01 0.249E+02 0.161E+02 -.658E-03 0.330E-02 -.102E-05 0.737E+02 -.250E+03 -.652E+03 -.842E+02 0.285E+03 0.641E+03 0.105E+02 -.347E+02 0.113E+02 0.969E-03 -.172E-02 -.226E-02 0.737E+02 0.250E+03 -.652E+03 -.842E+02 -.285E+03 0.641E+03 0.105E+02 0.347E+02 0.113E+02 0.969E-03 0.172E-02 -.226E-02 0.133E+03 0.288E+03 -.747E+03 -.149E+03 -.321E+03 0.741E+03 0.161E+02 0.335E+02 0.630E+01 0.303E-02 0.232E-02 -.381E-03 0.133E+03 -.288E+03 -.747E+03 -.149E+03 0.321E+03 0.741E+03 0.161E+02 -.335E+02 0.630E+01 0.303E-02 -.232E-02 -.381E-03 -.261E+03 0.207E+02 -.651E+03 0.297E+03 -.156E+02 0.637E+03 -.362E+02 -.509E+01 0.137E+02 -.261E-02 0.812E-04 -.418E-03 -.261E+03 -.207E+02 -.651E+03 0.297E+03 0.156E+02 0.637E+03 -.362E+02 0.509E+01 0.137E+02 -.261E-02 -.812E-04 -.418E-03 0.183E+03 -.198E+03 -.725E+03 -.204E+03 0.226E+03 0.717E+03 0.209E+02 -.280E+02 0.809E+01 0.333E-02 -.474E-02 -.182E-02 0.183E+03 0.198E+03 -.725E+03 -.204E+03 -.226E+03 0.717E+03 0.209E+02 0.280E+02 0.809E+01 0.333E-02 0.474E-02 -.182E-02 0.135E+03 0.220E+03 -.661E+03 -.152E+03 -.247E+03 0.650E+03 0.171E+02 0.264E+02 0.111E+02 -.153E-02 0.242E-03 -.891E-03 0.135E+03 -.220E+03 -.661E+03 -.152E+03 0.247E+03 0.650E+03 0.171E+02 -.264E+02 0.111E+02 -.153E-02 -.242E-03 -.891E-03 -.280E+03 0.524E+02 -.747E+03 0.320E+03 -.596E+02 0.742E+03 -.399E+02 0.720E+01 0.530E+01 -.181E-02 -.100E-02 -.652E-03 -.280E+03 -.524E+02 -.747E+03 0.320E+03 0.596E+02 0.742E+03 -.399E+02 -.720E+01 0.530E+01 -.181E-02 0.100E-02 -.652E-03 -.138E+01 0.479E+02 -.125E+04 0.610E+01 -.469E+02 0.131E+04 -.473E+01 -.993E+00 -.531E+02 0.485E-03 -.135E-02 -.470E-02 -.138E+01 -.479E+02 -.125E+04 0.610E+01 0.469E+02 0.131E+04 -.473E+01 0.993E+00 -.531E+02 0.485E-03 0.135E-02 -.470E-02 0.323E+02 0.220E+02 -.125E+04 -.393E+02 -.232E+02 0.130E+04 0.707E+01 0.124E+01 -.537E+02 -.116E-02 -.332E-04 -.191E-02 0.323E+02 -.220E+02 -.125E+04 -.393E+02 0.232E+02 0.130E+04 0.707E+01 -.124E+01 -.537E+02 -.116E-02 0.332E-04 -.191E-02 -.130E+03 0.402E-11 -.603E+03 0.990E+02 -.214E-13 0.584E+03 0.312E+02 0.000E+00 0.185E+02 -.676E-03 -.119E-11 -.360E-02 0.139E+03 0.170E-11 -.260E+03 -.104E+03 0.544E-14 0.269E+03 -.355E+02 0.000E+00 -.864E+01 0.422E-03 0.483E-12 0.403E-04 -.143E+03 0.293E-11 -.571E+03 0.113E+03 0.744E-14 0.561E+03 0.308E+02 0.000E+00 0.101E+02 0.292E-03 0.119E-11 -.259E-02 -.247E+01 -.665E+02 0.901E+03 -.577E+01 0.990E+02 -.907E+03 0.824E+01 -.324E+02 0.552E+01 0.217E-03 0.125E-02 0.483E-03 -.247E+01 0.665E+02 0.901E+03 -.577E+01 -.990E+02 -.907E+03 0.824E+01 0.324E+02 0.552E+01 0.217E-03 -.125E-02 0.483E-03 0.125E+03 -.128E+03 -.575E+03 -.124E+03 0.127E+03 0.536E+03 -.315E+00 0.845E+00 0.383E+02 -.934E-03 -.488E-03 -.430E-02 0.125E+03 0.128E+03 -.575E+03 -.124E+03 -.127E+03 0.536E+03 -.315E+00 -.845E+00 0.383E+02 -.934E-03 0.488E-03 -.430E-02 0.101E+03 0.169E+03 -.538E+03 -.108E+03 -.170E+03 0.502E+03 0.705E+01 0.117E+01 0.356E+02 0.239E-02 -.143E-02 -.916E-03 0.101E+03 -.169E+03 -.538E+03 -.108E+03 0.170E+03 0.502E+03 0.705E+01 -.117E+01 0.356E+02 0.239E-02 0.143E-02 -.916E-03 0.138E+02 0.393E+01 0.866E+03 0.729E+01 0.579E+01 -.843E+03 -.211E+02 -.971E+01 -.238E+02 0.367E-03 0.343E-02 0.109E-03 0.138E+02 -.393E+01 0.866E+03 0.729E+01 -.579E+01 -.843E+03 -.211E+02 0.971E+01 -.238E+02 0.367E-03 -.343E-02 0.109E-03 0.629E+02 0.241E-12 0.277E+03 -.400E+02 0.195E-13 -.245E+03 -.230E+02 0.000E+00 -.322E+02 -.226E-02 -.125E-12 -.207E-03 -.133E+03 -.151E-11 -.942E+03 0.136E+03 -.638E-14 0.902E+03 -.320E+01 0.000E+00 0.399E+02 -.429E-02 0.890E-12 -.163E-02 0.405E+02 -.259E-12 0.889E+02 -.423E+02 -.460E-15 -.972E+02 0.168E+01 0.000E+00 0.831E+01 -.183E-03 -.128E-12 -.177E-03 0.909E+02 0.298E-12 -.893E+02 -.981E+02 0.357E-14 0.937E+02 0.717E+01 0.000E+00 -.453E+01 0.283E-03 -.146E-12 -.395E-03 0.536E+02 0.102E+02 0.150E+03 -.595E+02 -.104E+02 -.153E+03 0.580E+01 0.176E+00 0.380E+01 0.447E-03 -.281E-03 0.362E-04 0.536E+02 -.102E+02 0.150E+03 -.595E+02 0.104E+02 -.153E+03 0.580E+01 -.176E+00 0.380E+01 0.447E-03 0.281E-03 0.362E-04 -.154E+01 0.536E+02 0.304E+02 0.137E+01 -.589E+02 -.252E+02 0.147E+00 0.528E+01 -.521E+01 0.318E-03 -.125E-03 -.257E-03 -.154E+01 -.536E+02 0.304E+02 0.137E+01 0.589E+02 -.252E+02 0.147E+00 -.528E+01 -.521E+01 0.318E-03 0.125E-03 -.257E-03 -.425E+02 -.708E+01 0.731E+02 0.453E+02 0.546E+01 -.807E+02 -.283E+01 0.166E+01 0.755E+01 -.151E-03 0.120E-04 -.136E-03 -.425E+02 0.708E+01 0.731E+02 0.453E+02 -.546E+01 -.807E+02 -.283E+01 -.166E+01 0.755E+01 -.151E-03 -.120E-04 -.136E-03 0.199E+02 -.448E+02 -.174E+02 -.269E+02 0.482E+02 0.168E+02 0.703E+01 -.341E+01 0.574E+00 0.870E-04 0.138E-04 -.161E-03 0.199E+02 0.448E+02 -.174E+02 -.269E+02 -.482E+02 0.168E+02 0.703E+01 0.341E+01 0.574E+00 0.870E-04 -.138E-04 -.161E-03 -.650E+02 0.261E+02 -.619E+02 0.729E+02 -.251E+02 0.635E+02 -.786E+01 -.114E+01 -.158E+01 0.960E-04 -.236E-03 -.439E-03 -.650E+02 -.261E+02 -.619E+02 0.729E+02 0.251E+02 0.635E+02 -.786E+01 0.114E+01 -.158E+01 0.960E-04 0.236E-03 -.439E-03 -.339E+01 0.527E+02 0.519E+02 0.248E+01 -.567E+02 -.591E+02 0.961E+00 0.397E+01 0.719E+01 0.249E-03 -.169E-03 -.239E-03 -.339E+01 -.527E+02 0.519E+02 0.248E+01 0.567E+02 -.591E+02 0.961E+00 -.397E+01 0.719E+01 0.249E-03 0.169E-03 -.239E-03 0.926E+01 0.885E+02 0.980E+02 -.939E+01 -.965E+02 -.993E+02 0.142E+00 0.787E+01 0.133E+01 -.763E-04 -.424E-04 -.824E-04 0.926E+01 -.885E+02 0.980E+02 -.939E+01 0.965E+02 -.993E+02 0.142E+00 -.787E+01 0.133E+01 -.763E-04 0.424E-04 -.824E-04 -.150E+02 0.289E+01 0.136E+02 0.185E+02 -.174E+01 -.752E+01 -.346E+01 -.118E+01 -.603E+01 -.331E-03 -.365E-03 -.274E-03 -.150E+02 -.289E+01 0.136E+02 0.185E+02 0.174E+01 -.752E+01 -.346E+01 0.118E+01 -.603E+01 -.331E-03 0.365E-03 -.274E-03 -.348E+02 -.967E-12 -.220E+03 0.356E+02 0.137E-14 0.228E+03 -.725E+00 0.000E+00 -.852E+01 -.203E-03 -.165E-12 0.495E-04 -.951E+02 0.188E-12 -.584E+02 0.103E+03 -.138E-14 0.550E+02 -.779E+01 0.000E+00 0.351E+01 -.106E-03 -.162E-12 -.301E-03 0.441E+02 0.478E-13 0.531E+02 -.468E+02 -.150E-14 -.607E+02 0.272E+01 0.000E+00 0.763E+01 -.546E-04 0.244E-13 0.737E-04 -.395E+02 0.912E-13 -.179E+03 0.406E+02 -.483E-14 0.186E+03 -.104E+01 0.000E+00 -.698E+01 0.110E-03 0.184E-12 -.930E-03 0.935E+02 -.234E-12 -.115E+03 -.100E+03 -.403E-14 0.120E+03 0.667E+01 0.000E+00 -.520E+01 -.218E-03 0.698E-13 -.225E-03 -.105E+03 0.320E-12 -.516E+02 0.112E+03 -.999E-15 0.479E+02 -.761E+01 0.000E+00 0.378E+01 0.144E-03 0.105E-12 -.607E-03 -.508E+02 0.219E+02 0.969E+02 0.560E+02 -.243E+02 -.931E+02 -.511E+01 0.237E+01 -.380E+01 -.112E-03 0.320E-03 -.476E-04 -.508E+02 -.219E+02 0.969E+02 0.560E+02 0.243E+02 -.931E+02 -.511E+01 -.237E+01 -.380E+01 -.112E-03 -.320E-03 -.476E-04 0.198E+02 0.487E+02 0.193E+03 -.219E+02 -.548E+02 -.198E+03 0.211E+01 0.610E+01 0.402E+01 0.111E-03 0.246E-03 -.264E-04 0.198E+02 -.487E+02 0.193E+03 -.219E+02 0.548E+02 -.198E+03 0.211E+01 -.610E+01 0.402E+01 0.111E-03 -.246E-03 -.264E-04 0.627E+02 -.186E+02 -.168E+03 -.693E+02 0.168E+02 0.172E+03 0.662E+01 0.185E+01 -.448E+01 -.676E-04 -.535E-04 -.500E-03 0.627E+02 0.186E+02 -.168E+03 -.693E+02 -.168E+02 0.172E+03 0.662E+01 -.185E+01 -.448E+01 -.676E-04 0.535E-04 -.500E-03 -.977E+01 -.459E+02 -.162E+03 0.155E+02 0.492E+02 0.166E+03 -.579E+01 -.335E+01 -.376E+01 -.454E-03 -.255E-03 -.609E-03 -.977E+01 0.459E+02 -.162E+03 0.155E+02 -.492E+02 0.166E+03 -.579E+01 0.335E+01 -.376E+01 -.454E-03 0.255E-03 -.609E-03 0.454E+02 0.164E+02 -.188E+03 -.501E+02 -.138E+02 0.194E+03 0.468E+01 -.264E+01 -.615E+01 0.242E-03 -.186E-03 -.179E-03 0.454E+02 -.164E+02 -.188E+03 -.501E+02 0.138E+02 0.194E+03 0.468E+01 0.264E+01 -.615E+01 0.242E-03 0.186E-03 -.179E-03 -.116E+02 0.504E+02 -.134E+03 0.172E+02 -.536E+02 0.137E+03 -.562E+01 0.318E+01 -.230E+01 0.130E-03 -.232E-03 -.177E-03 -.116E+02 -.504E+02 -.134E+03 0.172E+02 0.536E+02 0.137E+03 -.562E+01 -.318E+01 -.230E+01 0.130E-03 0.232E-03 -.177E-03 0.177E+02 0.692E+02 0.167E+03 -.190E+02 -.768E+02 -.169E+03 0.128E+01 0.755E+01 0.165E+01 0.152E-03 0.141E-03 -.135E-03 0.177E+02 -.692E+02 0.167E+03 -.190E+02 0.768E+02 -.169E+03 0.128E+01 -.755E+01 0.165E+01 0.152E-03 -.141E-03 -.135E-03 0.458E+02 -.373E+02 0.198E+03 -.502E+02 0.422E+02 -.203E+03 0.443E+01 -.488E+01 0.437E+01 0.134E-03 0.453E-03 -.858E-04 0.458E+02 0.373E+02 0.198E+03 -.502E+02 -.422E+02 -.203E+03 0.443E+01 0.488E+01 0.437E+01 0.134E-03 -.453E-03 -.858E-04 -.169E+02 -.195E-13 0.147E+03 0.197E+02 -.355E-14 -.153E+03 -.279E+01 0.000E+00 0.680E+01 -.528E-04 -.505E-14 -.115E-03 0.628E+02 0.581E-12 -.207E+03 -.703E+02 -.181E-14 0.211E+03 0.744E+01 0.000E+00 -.412E+01 0.292E-03 0.143E-12 -.345E-03 0.851E+02 0.195E-12 0.525E+02 -.933E+02 0.305E-14 -.531E+02 0.821E+01 0.000E+00 0.567E+00 -.354E-03 -.380E-14 0.108E-03 -.823E+02 0.179E-12 -.207E+03 0.889E+02 -.146E-16 0.213E+03 -.654E+01 0.000E+00 -.548E+01 0.380E-03 0.992E-13 -.970E-04 ----------------------------------------------------------------------------------------------- 0.666E+02 0.223E-10 0.133E+03 -.426E-12 0.417E-12 -.130E-10 -.666E+02 0.000E+00 -.133E+03 -.610E-02 0.457E-11 -.842E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.93247 8.02780 1.58190 0.002228 0.000000 -0.007369 4.45373 8.02780 4.09947 0.000437 0.000000 0.001490 5.59348 13.18936 4.54933 -0.001072 0.001606 0.007668 5.59348 2.86624 4.54933 -0.001072 -0.001606 0.007668 0.03751 0.00000 4.20119 -0.006344 0.000000 0.000709 3.42088 0.00000 1.33916 -0.000219 0.000000 0.000881 2.87711 4.95548 2.19301 -0.002250 -0.001802 -0.006949 2.87711 11.10012 2.19301 -0.002250 0.001802 -0.006949 8.88149 12.18844 3.26391 0.000403 -0.011739 -0.005300 8.88149 3.86716 3.26391 0.000403 0.011739 -0.005300 1.39472 12.18354 7.97661 -0.006067 0.001017 -0.009268 1.39472 3.87206 7.97661 -0.006067 -0.001017 -0.009268 8.40114 0.00000 8.23300 -0.025882 0.000000 0.002861 3.46884 8.02780 7.99313 -0.002675 0.000000 0.008196 6.14941 11.80961 8.21376 -0.013019 0.004273 -0.005941 6.14941 4.24599 8.21376 -0.013019 -0.004273 -0.005941 8.52723 13.36117 6.15380 -0.058214 0.009381 0.006330 8.52723 2.69443 6.15380 -0.058214 -0.009381 0.006330 3.78703 10.75438 5.95784 0.022613 0.026120 0.009024 3.78703 5.30122 5.95784 0.022613 -0.026120 0.009024 8.52309 13.27857 9.89354 -0.005733 0.014668 0.040103 8.52309 2.77703 9.89354 -0.005733 -0.014668 0.040103 3.55582 10.75934 9.82373 -0.000478 0.008071 -0.025797 3.55582 5.29626 9.82373 -0.000478 -0.008071 -0.025797 1.37163 8.02780 2.80050 0.005013 0.000000 -0.002916 7.54366 8.02780 4.89481 -0.000985 0.000000 -0.000441 2.77559 14.11825 3.69122 -0.000847 0.002840 0.002488 2.77559 1.93735 3.69122 -0.000847 -0.002840 0.002488 6.45734 0.00000 1.98450 -0.003812 0.000000 0.006006 0.41800 0.00000 1.02073 -0.000348 0.000000 -0.000364 5.69325 5.70306 1.18543 -0.001663 0.001044 -0.002393 5.69325 10.35254 1.18543 -0.001663 -0.001044 -0.002393 4.73674 11.68536 6.60794 -0.034328 -0.026693 -0.038522 4.73674 4.37024 6.60794 -0.034328 0.026693 -0.038522 9.48404 12.28114 6.43616 0.022738 -0.020907 0.009311 9.48404 3.77446 6.43616 0.022738 0.020907 0.009311 7.18441 13.07073 6.66090 0.031678 0.000566 -0.009365 7.18441 2.98487 6.66090 0.031678 -0.000566 -0.009365 9.04005 14.68389 6.60878 -0.003016 0.006333 0.005921 9.04005 1.37171 6.60878 -0.003016 -0.006333 0.005921 3.99144 9.36649 6.42933 -0.016253 0.005127 -0.027189 3.99144 6.68911 6.42933 -0.016253 -0.005127 -0.027189 2.37085 11.20424 6.20574 0.035309 0.001306 0.011182 2.37085 4.85136 6.20574 0.035309 -0.001306 0.011182 8.41386 13.49213 4.62578 0.012159 0.004932 0.009364 8.41386 2.56347 4.62578 0.012159 -0.004932 0.009364 4.03339 10.77675 4.47741 0.006775 -0.006473 0.016566 4.03339 5.27885 4.47741 0.006775 0.006473 0.016566 1.51181 8.02780 7.10098 -0.003919 0.000000 -0.000039 7.79218 10.51275 3.21956 0.038584 0.021697 0.004337 7.79218 5.54285 3.21956 0.038584 -0.021697 0.004337 2.09389 14.01469 7.10098 -0.003016 0.008579 0.003756 2.09389 2.04091 7.10098 -0.003016 -0.008579 0.003756 7.28051 10.14449 7.48109 0.024113 0.007672 0.007043 7.28051 5.91111 7.48109 0.024113 -0.007672 0.007043 0.80702 10.99783 4.01149 -0.025210 0.021672 -0.028337 0.80702 5.05777 4.01149 -0.025210 -0.021672 -0.028337 2.95486 11.99330 9.18250 -0.001783 -0.011267 0.001110 2.95486 4.06230 9.18250 -0.001783 0.011267 0.001110 7.74545 12.06707 9.42108 -0.003749 -0.013192 0.007813 7.74545 3.98853 9.42108 -0.003749 0.013192 0.007813 0.23950 13.24282 9.19362 0.028303 0.013055 -0.015800 0.23950 2.81278 9.19362 0.028303 -0.013055 -0.015800 7.77221 14.50668 9.38009 0.005050 0.004356 -0.012644 7.77221 1.54892 9.38009 0.005050 -0.004356 -0.012644 2.84081 9.56730 9.15613 -0.000560 0.004348 -0.012773 2.84081 6.48830 9.15613 -0.000560 -0.004348 -0.012773 4.98954 10.71616 9.41869 0.009361 -0.013564 0.009294 4.98954 5.33944 9.41869 0.009361 0.013564 0.009294 8.64984 13.31550 11.32742 -0.005348 -0.005309 -0.003092 8.64984 2.74010 11.32742 -0.005348 0.005309 -0.003092 3.36681 10.72653 11.24713 0.002712 0.011525 0.022799 3.36681 5.32907 11.24713 0.002712 -0.011525 0.022799 5.35552 8.02780 8.74184 -0.009174 0.000000 -0.053102 6.51876 0.00000 7.33319 -0.001502 0.000000 -0.004152 0.75219 0.00000 8.81579 -0.011892 0.000000 -0.023140 0.59740 2.95606 2.00570 -0.019668 0.024274 -0.008417 0.59740 13.09954 2.00570 -0.019668 -0.024274 -0.008417 5.28136 13.64010 8.74486 0.005509 -0.007043 -0.005345 5.28136 2.41550 8.74486 0.005509 0.007043 -0.005345 0.41002 10.38481 8.60583 0.002836 0.007619 0.008249 0.41002 5.67079 8.60583 0.002836 -0.007619 0.008249 7.30255 3.10569 2.05567 0.001967 0.005610 0.002807 7.30255 12.94991 2.05567 0.001967 -0.005610 0.002807 5.35702 0.00000 4.81145 -0.029147 0.000000 0.006963 1.01977 0.00000 11.39412 -0.035509 0.000000 -0.047823 1.29605 8.02780 6.15609 -0.012012 0.000000 0.023609 0.67566 8.02780 7.59661 -0.003601 0.000000 -0.005968 6.94591 10.46986 2.67205 -0.025724 -0.008014 -0.023730 6.94591 5.58574 2.67205 -0.025724 0.008014 -0.023730 7.75646 9.79409 3.91036 -0.001869 -0.022596 0.006932 7.75646 6.26151 3.91036 -0.001869 0.022596 0.006932 2.40537 13.82608 6.19392 0.004537 0.001153 -0.004723 2.40537 2.22952 6.19392 0.004537 -0.001153 -0.004723 1.20715 14.44101 6.99261 -0.006407 -0.007154 0.005529 1.20715 1.61459 6.99261 -0.006407 0.007154 0.005529 8.24295 10.27173 7.64617 -0.017633 -0.018898 0.005640 8.24295 5.78387 7.64617 -0.017633 0.018898 0.005640 7.19038 9.68192 6.62711 0.015332 0.000768 0.008496 7.19038 6.37368 6.62711 0.015332 -0.000768 0.008496 0.79517 10.02516 3.85745 0.002890 -0.018338 -0.000431 0.79517 6.03044 3.85745 0.002890 0.018338 -0.000431 1.31270 11.14501 4.87651 0.014656 -0.002153 0.017959 1.31270 4.91059 4.87651 0.014656 0.002153 0.017959 5.45913 8.02780 9.70669 0.007177 0.000000 0.034183 6.24495 8.02780 8.35835 0.004786 0.000000 -0.010469 6.17430 0.00000 6.41517 0.004518 0.000000 0.010081 0.91800 0.00000 9.81005 0.005809 0.000000 0.003490 5.74115 0.00000 7.91590 0.007211 0.000000 -0.000769 1.62156 0.00000 8.38927 0.003125 0.000000 0.020396 1.35702 2.59613 2.57136 0.014361 -0.008867 0.012968 1.35702 13.45947 2.57136 0.014361 0.008867 0.012968 0.32507 2.14794 1.48927 -0.003728 -0.012054 -0.001914 0.32507 13.90766 1.48927 -0.003728 0.012054 -0.001914 4.50788 13.42934 9.30988 0.011447 0.002279 -0.011136 4.50788 2.62626 9.30988 0.011447 -0.002279 -0.011136 6.01445 14.07011 9.26193 -0.014515 -0.002539 -0.001655 6.01445 1.98549 9.26193 -0.014515 0.002539 -0.001655 9.46613 10.69500 9.36182 0.014575 -0.002224 0.004233 9.46613 5.36060 9.36182 0.014575 0.002224 0.004233 1.23960 9.92307 8.96702 0.006440 -0.000831 0.004263 1.23960 6.13253 8.96702 0.006440 0.000831 0.004263 7.12540 2.15796 1.83110 -0.003080 -0.006882 0.001469 7.12540 13.89764 1.83110 -0.003080 0.006882 0.001469 6.74091 3.69782 1.50006 -0.004096 0.009061 0.001881 6.74091 12.35778 1.50006 -0.004096 -0.009061 0.001881 5.71100 0.00000 3.87750 -0.000254 0.000000 -0.011733 0.18481 0.00000 11.89012 -0.034182 0.000000 0.016292 4.38310 0.00000 4.72221 0.016047 0.000000 0.002508 1.74606 0.00000 12.03302 0.015058 0.000000 0.042985 ----------------------------------------------------------------------------------- total drift: -0.034425 0.000000 0.006271 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4586530169 eV energy without entropy= -680.4586530169 energy(sigma->0) = -680.45865302 d Force = 0.5376038E-03[ 0.172E-04, 0.106E-02] d Energy = 0.5604679E-03-0.229E-04 d Force = 0.2126041E+01[ 0.213E+01, 0.213E+01] d Ewald = 0.2126043E+01-0.134E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.3898141E-03 (-0.2978297E-02) number of electron 559.9999985 magnetization augmentation part 34.9588543 magnetization free energy = -0.670922674624E+03 energy without entropy= -0.670922674624E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.6333787E-04 (-0.7314033E-04) number of electron 559.9999985 magnetization augmentation part 34.9590759 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9482 0.9482 free energy = -0.670922737962E+03 energy without entropy= -0.670922737962E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.4055481E-05 (-0.1756455E-05) number of electron 559.9999985 magnetization augmentation part 34.9590759 magnetization free energy = -0.670922733907E+03 energy without entropy= -0.670922733907E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0986 2 -39.8326 3 -39.5911 4 -39.5911 5 -39.9254 6 -40.5895 7 -40.4988 8 -40.4988 9 -44.2166 10 -44.2166 11 -42.3908 12 -42.3908 13 -42.3479 14 -42.3730 15 -42.3127 16 -42.3127 17 -99.0749 18 -99.0749 19 -98.7506 20 -98.7506 21 -97.1141 22 -97.1141 23 -97.1924 24 -97.1924 25 -98.1875 26 -98.3716 27 -98.2019 28 -98.2019 29 -98.1013 30 -97.5110 31 -98.1364 32 -98.1364 33 -78.2851 34 -78.2851 35 -78.5320 36 -78.5320 37 -78.5107 38 -78.5107 39 -78.6917 40 -78.6917 41 -78.2960 42 -78.2960 43 -78.4343 44 -78.4343 45 -78.9734 46 -78.9734 47 -78.2780 48 -78.2780 49 -79.3776 50 -80.3121 51 -80.3121 52 -78.9231 53 -78.9231 54 -79.0313 55 -79.0313 56 -79.9966 57 -79.9966 58 -76.9957 59 -76.9957 60 -76.9012 61 -76.9012 62 -76.8420 63 -76.8420 64 -77.0017 65 -77.0017 66 -77.1743 67 -77.1743 68 -76.9091 69 -76.9091 70 -76.1927 71 -76.1927 72 -76.2650 73 -76.2650 74 -78.5387 75 -78.6216 76 -77.9921 77 -80.2219 78 -80.2219 79 -78.1426 80 -78.1426 81 -78.5245 82 -78.5245 83 -80.3633 84 -80.3633 85 -79.5668 86 -77.9681 87 -43.4387 88 -43.2034 89 -43.3335 90 -43.3335 91 -43.5625 92 -43.5625 93 -42.7889 94 -42.7889 95 -42.4300 96 -42.4300 97 -42.4561 98 -42.4561 99 -42.9073 100 -42.9073 101 -43.6485 102 -43.6485 103 -42.6657 104 -42.6657 105 -42.3651 106 -42.5072 107 -42.3332 108 -40.8761 109 -42.5573 110 -42.2846 111 -43.2412 112 -43.2412 113 -43.4153 114 -43.4153 115 -41.7482 116 -41.7482 117 -41.4159 118 -41.4159 119 -42.1344 120 -42.1344 121 -41.3720 122 -41.3720 123 -43.6749 124 -43.6749 125 -43.7992 126 -43.7992 127 -42.9093 128 -41.7718 129 -43.4424 130 -42.0562 E-fermi : -2.6590 XC(G=0): -3.8776 alpha+bet : -3.0568 Fermi energy: -2.6589879246 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7993 2.00000 2 -33.3045 2.00000 3 -33.2216 2.00000 4 -33.2215 2.00000 5 -32.6415 2.00000 6 -32.5602 2.00000 7 -32.3337 2.00000 8 -32.3333 2.00000 9 -27.5030 2.00000 10 -27.4957 2.00000 11 -27.1036 2.00000 12 -27.0960 2.00000 13 -25.5512 2.00000 14 -25.5448 2.00000 15 -25.4680 2.00000 16 -25.4625 2.00000 17 -25.0061 2.00000 18 -25.0042 2.00000 19 -24.8050 2.00000 20 -24.8022 2.00000 21 -24.7665 2.00000 22 -24.7647 2.00000 23 -24.5217 2.00000 24 -24.5200 2.00000 25 -24.2396 2.00000 26 -24.0927 2.00000 27 -23.7452 2.00000 28 -23.7162 2.00000 29 -23.7035 2.00000 30 -23.6890 2.00000 31 -23.3914 2.00000 32 -23.3435 2.00000 33 -23.3324 2.00000 34 -23.3056 2.00000 35 -23.2949 2.00000 36 -23.2663 2.00000 37 -23.1932 2.00000 38 -23.1802 2.00000 39 -23.0858 2.00000 40 -23.0794 2.00000 41 -23.0244 2.00000 42 -22.9653 2.00000 43 -22.9141 2.00000 44 -22.9019 2.00000 45 -22.8675 2.00000 46 -22.7754 2.00000 47 -22.7697 2.00000 48 -22.7480 2.00000 49 -22.7399 2.00000 50 -22.4283 2.00000 51 -21.4748 2.00000 52 -21.4636 2.00000 53 -21.4043 2.00000 54 -21.3988 2.00000 55 -21.3553 2.00000 56 -21.3461 2.00000 57 -21.3233 2.00000 58 -21.2987 2.00000 59 -21.2819 2.00000 60 -21.2708 2.00000 61 -21.2495 2.00000 62 -21.2338 2.00000 63 -18.0067 2.00000 64 -17.9039 2.00000 65 -17.8355 2.00000 66 -17.7905 2.00000 67 -17.7748 2.00000 68 -17.6828 2.00000 69 -17.6681 2.00000 70 -17.3109 2.00000 71 -17.2408 2.00000 72 -17.1804 2.00000 73 -17.1500 2.00000 74 -16.8332 2.00000 75 -16.7875 2.00000 76 -16.7654 2.00000 77 -16.7401 2.00000 78 -16.7250 2.00000 79 -16.7164 2.00000 80 -16.6498 2.00000 81 -16.6482 2.00000 82 -16.5423 2.00000 83 -16.1680 2.00000 84 -16.1586 2.00000 85 -16.0961 2.00000 86 -16.0693 2.00000 87 -16.0598 2.00000 88 -16.0408 2.00000 89 -15.8957 2.00000 90 -15.8783 2.00000 91 -15.8564 2.00000 92 -15.8498 2.00000 93 -15.8366 2.00000 94 -15.8313 2.00000 95 -13.4716 2.00000 96 -13.3161 2.00000 97 -13.2056 2.00000 98 -13.1228 2.00000 99 -13.0056 2.00000 100 -12.8380 2.00000 101 -12.6666 2.00000 102 -12.5687 2.00000 103 -12.4245 2.00000 104 -12.3734 2.00000 105 -12.2487 2.00000 106 -12.2368 2.00000 107 -12.1740 2.00000 108 -12.0302 2.00000 109 -11.8503 2.00000 110 -11.8386 2.00000 111 -11.7286 2.00000 112 -11.6592 2.00000 113 -11.6532 2.00000 114 -11.5980 2.00000 115 -11.5424 2.00000 116 -11.3562 2.00000 117 -11.3122 2.00000 118 -11.1788 2.00000 119 -11.0907 2.00000 120 -11.0232 2.00000 121 -10.9593 2.00000 122 -10.9502 2.00000 123 -10.8851 2.00000 124 -10.8572 2.00000 125 -10.7513 2.00000 126 -10.7471 2.00000 127 -10.7057 2.00000 128 -10.6545 2.00000 129 -10.5971 2.00000 130 -10.5916 2.00000 131 -10.4970 2.00000 132 -10.4366 2.00000 133 -10.4024 2.00000 134 -10.2201 2.00000 135 -10.1833 2.00000 136 -10.1010 2.00000 137 -10.0863 2.00000 138 -10.0597 2.00000 139 -9.9677 2.00000 140 -9.9520 2.00000 141 -9.6985 2.00000 142 -9.6584 2.00000 143 -9.5245 2.00000 144 -9.4258 2.00000 145 -9.3696 2.00000 146 -9.3696 2.00000 147 -9.3537 2.00000 148 -9.2722 2.00000 149 -9.2285 2.00000 150 -8.9702 2.00000 151 -8.9648 2.00000 152 -8.9036 2.00000 153 -8.8895 2.00000 154 -8.6881 2.00000 155 -8.4060 2.00000 156 -8.3661 2.00000 157 -8.3493 2.00000 158 -8.3108 2.00000 159 -8.2196 2.00000 160 -8.1628 2.00000 161 -8.0413 2.00000 162 -8.0053 2.00000 163 -7.9599 2.00000 164 -7.8935 2.00000 165 -7.8885 2.00000 166 -7.8359 2.00000 167 -7.8096 2.00000 168 -7.7738 2.00000 169 -7.7360 2.00000 170 -7.6563 2.00000 171 -7.6490 2.00000 172 -7.5846 2.00000 173 -7.5063 2.00000 174 -7.4605 2.00000 175 -7.4540 2.00000 176 -7.3390 2.00000 177 -7.3260 2.00000 178 -7.2832 2.00000 179 -7.2786 2.00000 180 -7.2466 2.00000 181 -7.2194 2.00000 182 -7.2082 2.00000 183 -7.1771 2.00000 184 -7.1083 2.00000 185 -7.0815 2.00000 186 -7.0666 2.00000 187 -6.9962 2.00000 188 -6.9777 2.00000 189 -6.9311 2.00000 190 -6.9103 2.00000 191 -6.9020 2.00000 192 -6.8378 2.00000 193 -6.7637 2.00000 194 -6.7140 2.00000 195 -6.6955 2.00000 196 -6.6575 2.00000 197 -6.6228 2.00000 198 -6.5524 2.00000 199 -6.4458 2.00000 200 -6.4281 2.00000 201 -6.4189 2.00000 202 -6.3463 2.00000 203 -6.2346 2.00000 204 -6.2313 2.00000 205 -6.2117 2.00000 206 -6.1317 2.00000 207 -6.1275 2.00000 208 -6.0936 2.00000 209 -6.0819 2.00000 210 -6.0713 2.00000 211 -6.0514 2.00000 212 -6.0321 2.00000 213 -6.0269 2.00000 214 -6.0109 2.00000 215 -6.0090 2.00000 216 -5.9833 2.00000 217 -5.9580 2.00000 218 -5.9398 2.00000 219 -5.9290 2.00000 220 -5.8927 2.00000 221 -5.8879 2.00000 222 -5.8802 2.00000 223 -5.8278 2.00000 224 -5.8190 2.00000 225 -5.7923 2.00000 226 -5.7784 2.00000 227 -5.7711 2.00000 228 -5.7323 2.00000 229 -5.7099 2.00000 230 -5.6843 2.00000 231 -5.6567 2.00000 232 -5.6428 2.00000 233 -5.6346 2.00000 234 -5.5311 2.00000 235 -5.5063 2.00000 236 -5.4713 2.00000 237 -5.3943 2.00000 238 -5.3153 2.00000 239 -5.2863 2.00000 240 -5.2581 2.00000 241 -5.2037 2.00000 242 -5.1751 2.00000 243 -5.1489 2.00000 244 -5.1426 2.00000 245 -5.1301 2.00000 246 -5.0985 2.00000 247 -5.0901 2.00000 248 -5.0801 2.00000 249 -5.0586 2.00000 250 -5.0390 2.00000 251 -5.0189 2.00000 252 -5.0137 2.00000 253 -4.9923 2.00000 254 -4.9865 2.00000 255 -4.9628 2.00000 256 -4.9156 2.00000 257 -4.8846 2.00000 258 -4.8342 2.00000 259 -4.8048 2.00000 260 -4.8047 2.00000 261 -4.7880 2.00000 262 -4.7458 2.00000 263 -4.7359 2.00000 264 -4.7103 2.00000 265 -4.6868 2.00000 266 -4.5764 2.00000 267 -4.4814 2.00000 268 -4.3753 2.00000 269 -3.8828 2.00000 270 -3.7109 2.00000 271 -3.6155 2.00000 272 -3.4759 2.00000 273 -3.1236 2.00000 274 -3.0732 2.00000 275 -3.0708 2.00000 276 -3.0415 2.00000 277 -3.0318 2.00000 278 -2.9524 2.00000 279 -2.9222 2.00000 280 -2.9062 2.00000 281 -0.5679 0.00000 282 0.2167 0.00000 283 0.2529 0.00000 284 0.7013 0.00000 285 1.1244 0.00000 286 1.1695 0.00000 287 1.1968 0.00000 288 1.3523 0.00000 289 1.4617 0.00000 290 1.5517 0.00000 291 1.7171 0.00000 292 1.7512 0.00000 293 1.8103 0.00000 294 1.8540 0.00000 295 1.9686 0.00000 296 2.0373 0.00000 297 2.0812 0.00000 298 2.1839 0.00000 299 2.2316 0.00000 300 2.2477 0.00000 301 2.3388 0.00000 302 2.3798 0.00000 303 2.4374 0.00000 304 2.4632 0.00000 305 2.5675 0.00000 306 2.6320 0.00000 307 2.6982 0.00000 308 2.7771 0.00000 309 2.7926 0.00000 310 2.8063 0.00000 311 2.8480 0.00000 312 2.8624 0.00000 313 2.9055 0.00000 314 2.9646 0.00000 315 3.0454 0.00000 316 3.0510 0.00000 317 3.1351 0.00000 318 3.1587 0.00000 319 3.1674 0.00000 320 3.1977 0.00000 321 3.2826 0.00000 322 3.2840 0.00000 323 3.3332 0.00000 324 3.3716 0.00000 325 3.4216 0.00000 326 3.4223 0.00000 327 3.4932 0.00000 328 3.4961 0.00000 329 3.5542 0.00000 330 3.5614 0.00000 331 3.6133 0.00000 332 3.6640 0.00000 333 3.6659 0.00000 334 3.7100 0.00000 335 3.7215 0.00000 336 3.7394 0.00000 337 3.7784 0.00000 338 3.8110 0.00000 339 3.8688 0.00000 340 3.8894 0.00000 341 3.9192 0.00000 342 3.9331 0.00000 343 3.9901 0.00000 344 4.0119 0.00000 345 4.0245 0.00000 346 4.0481 0.00000 347 4.0498 0.00000 348 4.0864 0.00000 349 4.1126 0.00000 350 4.1258 0.00000 351 4.1771 0.00000 352 4.1806 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7993 2.00000 2 -33.3045 2.00000 3 -33.2216 2.00000 4 -33.2215 2.00000 5 -32.6415 2.00000 6 -32.5602 2.00000 7 -32.3337 2.00000 8 -32.3333 2.00000 9 -27.5029 2.00000 10 -27.4956 2.00000 11 -27.1037 2.00000 12 -27.0962 2.00000 13 -25.5502 2.00000 14 -25.5439 2.00000 15 -25.4690 2.00000 16 -25.4635 2.00000 17 -25.0062 2.00000 18 -25.0043 2.00000 19 -24.8050 2.00000 20 -24.8022 2.00000 21 -24.7666 2.00000 22 -24.7648 2.00000 23 -24.5214 2.00000 24 -24.5196 2.00000 25 -24.2396 2.00000 26 -24.0927 2.00000 27 -23.7443 2.00000 28 -23.7153 2.00000 29 -23.7059 2.00000 30 -23.6911 2.00000 31 -23.3906 2.00000 32 -23.3422 2.00000 33 -23.3297 2.00000 34 -23.3064 2.00000 35 -23.2940 2.00000 36 -23.2663 2.00000 37 -23.1934 2.00000 38 -23.1805 2.00000 39 -23.0835 2.00000 40 -23.0781 2.00000 41 -23.0241 2.00000 42 -22.9662 2.00000 43 -22.9169 2.00000 44 -22.9038 2.00000 45 -22.8674 2.00000 46 -22.7749 2.00000 47 -22.7690 2.00000 48 -22.7490 2.00000 49 -22.7408 2.00000 50 -22.4283 2.00000 51 -21.4712 2.00000 52 -21.4603 2.00000 53 -21.3898 2.00000 54 -21.3878 2.00000 55 -21.3641 2.00000 56 -21.3520 2.00000 57 -21.3309 2.00000 58 -21.3058 2.00000 59 -21.2839 2.00000 60 -21.2721 2.00000 61 -21.2492 2.00000 62 -21.2339 2.00000 63 -18.0102 2.00000 64 -17.9038 2.00000 65 -17.8356 2.00000 66 -17.7834 2.00000 67 -17.7753 2.00000 68 -17.6900 2.00000 69 -17.6783 2.00000 70 -17.3104 2.00000 71 -17.2405 2.00000 72 -17.1507 2.00000 73 -17.1468 2.00000 74 -16.8331 2.00000 75 -16.7872 2.00000 76 -16.7654 2.00000 77 -16.7394 2.00000 78 -16.7252 2.00000 79 -16.7180 2.00000 80 -16.6486 2.00000 81 -16.6476 2.00000 82 -16.5630 2.00000 83 -16.1669 2.00000 84 -16.1594 2.00000 85 -16.0963 2.00000 86 -16.0709 2.00000 87 -16.0605 2.00000 88 -16.0407 2.00000 89 -15.8949 2.00000 90 -15.8787 2.00000 91 -15.8564 2.00000 92 -15.8480 2.00000 93 -15.8372 2.00000 94 -15.8314 2.00000 95 -13.4215 2.00000 96 -13.2648 2.00000 97 -13.1953 2.00000 98 -13.1296 2.00000 99 -13.0641 2.00000 100 -12.9224 2.00000 101 -12.6630 2.00000 102 -12.5683 2.00000 103 -12.4214 2.00000 104 -12.3716 2.00000 105 -12.2487 2.00000 106 -12.2359 2.00000 107 -12.1746 2.00000 108 -12.0281 2.00000 109 -11.8719 2.00000 110 -11.8679 2.00000 111 -11.7437 2.00000 112 -11.6558 2.00000 113 -11.6202 2.00000 114 -11.5269 2.00000 115 -11.5250 2.00000 116 -11.3507 2.00000 117 -11.3212 2.00000 118 -11.2027 2.00000 119 -11.0995 2.00000 120 -11.0605 2.00000 121 -10.9279 2.00000 122 -10.9025 2.00000 123 -10.8916 2.00000 124 -10.8453 2.00000 125 -10.8059 2.00000 126 -10.7942 2.00000 127 -10.7459 2.00000 128 -10.6589 2.00000 129 -10.5868 2.00000 130 -10.5697 2.00000 131 -10.4498 2.00000 132 -10.4365 2.00000 133 -10.3812 2.00000 134 -10.1864 2.00000 135 -10.1737 2.00000 136 -10.0960 2.00000 137 -10.0949 2.00000 138 -10.0628 2.00000 139 -9.9813 2.00000 140 -9.9475 2.00000 141 -9.7175 2.00000 142 -9.6802 2.00000 143 -9.5362 2.00000 144 -9.4296 2.00000 145 -9.4067 2.00000 146 -9.3588 2.00000 147 -9.3049 2.00000 148 -9.2701 2.00000 149 -9.1195 2.00000 150 -9.0415 2.00000 151 -8.9699 2.00000 152 -8.9350 2.00000 153 -8.8873 2.00000 154 -8.6631 2.00000 155 -8.4481 2.00000 156 -8.3989 2.00000 157 -8.3771 2.00000 158 -8.2868 2.00000 159 -8.2121 2.00000 160 -8.1578 2.00000 161 -7.9920 2.00000 162 -7.9836 2.00000 163 -7.9515 2.00000 164 -7.9429 2.00000 165 -7.9103 2.00000 166 -7.8395 2.00000 167 -7.7757 2.00000 168 -7.7676 2.00000 169 -7.7319 2.00000 170 -7.6411 2.00000 171 -7.6297 2.00000 172 -7.5725 2.00000 173 -7.5022 2.00000 174 -7.4864 2.00000 175 -7.4766 2.00000 176 -7.4109 2.00000 177 -7.3922 2.00000 178 -7.2838 2.00000 179 -7.2310 2.00000 180 -7.2126 2.00000 181 -7.1799 2.00000 182 -7.1665 2.00000 183 -7.1214 2.00000 184 -7.0825 2.00000 185 -7.0653 2.00000 186 -7.0433 2.00000 187 -7.0229 2.00000 188 -6.9456 2.00000 189 -6.9412 2.00000 190 -6.8938 2.00000 191 -6.8935 2.00000 192 -6.8201 2.00000 193 -6.8188 2.00000 194 -6.7281 2.00000 195 -6.7245 2.00000 196 -6.7038 2.00000 197 -6.6660 2.00000 198 -6.5507 2.00000 199 -6.4621 2.00000 200 -6.3954 2.00000 201 -6.3455 2.00000 202 -6.3134 2.00000 203 -6.2696 2.00000 204 -6.2318 2.00000 205 -6.1979 2.00000 206 -6.1514 2.00000 207 -6.1192 2.00000 208 -6.0957 2.00000 209 -6.0596 2.00000 210 -6.0445 2.00000 211 -6.0406 2.00000 212 -6.0396 2.00000 213 -6.0244 2.00000 214 -6.0098 2.00000 215 -5.9995 2.00000 216 -5.9907 2.00000 217 -5.9736 2.00000 218 -5.9671 2.00000 219 -5.9430 2.00000 220 -5.9187 2.00000 221 -5.8764 2.00000 222 -5.8610 2.00000 223 -5.8553 2.00000 224 -5.8187 2.00000 225 -5.7942 2.00000 226 -5.7731 2.00000 227 -5.7720 2.00000 228 -5.7631 2.00000 229 -5.7274 2.00000 230 -5.6949 2.00000 231 -5.6770 2.00000 232 -5.6446 2.00000 233 -5.6047 2.00000 234 -5.4871 2.00000 235 -5.4757 2.00000 236 -5.4671 2.00000 237 -5.3840 2.00000 238 -5.3352 2.00000 239 -5.2799 2.00000 240 -5.2703 2.00000 241 -5.1802 2.00000 242 -5.1693 2.00000 243 -5.1667 2.00000 244 -5.1544 2.00000 245 -5.1519 2.00000 246 -5.1170 2.00000 247 -5.1156 2.00000 248 -5.1030 2.00000 249 -5.0775 2.00000 250 -5.0500 2.00000 251 -5.0385 2.00000 252 -5.0122 2.00000 253 -5.0059 2.00000 254 -4.9640 2.00000 255 -4.9062 2.00000 256 -4.9060 2.00000 257 -4.8915 2.00000 258 -4.8756 2.00000 259 -4.8235 2.00000 260 -4.8130 2.00000 261 -4.7940 2.00000 262 -4.7467 2.00000 263 -4.7460 2.00000 264 -4.7095 2.00000 265 -4.6950 2.00000 266 -4.5750 2.00000 267 -4.4812 2.00000 268 -4.3778 2.00000 269 -3.8257 2.00000 270 -3.6657 2.00000 271 -3.6597 2.00000 272 -3.5272 2.00000 273 -3.1272 2.00000 274 -3.0810 2.00000 275 -3.0656 2.00000 276 -3.0493 2.00000 277 -3.0039 2.00000 278 -2.9410 2.00000 279 -2.9376 2.00000 280 -2.9197 2.00000 281 -0.0765 0.00000 282 -0.0419 0.00000 283 0.5435 0.00000 284 0.7118 0.00000 285 0.7412 0.00000 286 0.9010 0.00000 287 0.9379 0.00000 288 1.2219 0.00000 289 1.6032 0.00000 290 1.7075 0.00000 291 1.7208 0.00000 292 1.7728 0.00000 293 1.8584 0.00000 294 1.8819 0.00000 295 1.9657 0.00000 296 2.0714 0.00000 297 2.1120 0.00000 298 2.1416 0.00000 299 2.2227 0.00000 300 2.3443 0.00000 301 2.3746 0.00000 302 2.4205 0.00000 303 2.5090 0.00000 304 2.5391 0.00000 305 2.5888 0.00000 306 2.6385 0.00000 307 2.6822 0.00000 308 2.6832 0.00000 309 2.7631 0.00000 310 2.7943 0.00000 311 2.8261 0.00000 312 2.8913 0.00000 313 2.9084 0.00000 314 2.9958 0.00000 315 3.0247 0.00000 316 3.1001 0.00000 317 3.1610 0.00000 318 3.1636 0.00000 319 3.2140 0.00000 320 3.2201 0.00000 321 3.2379 0.00000 322 3.2651 0.00000 323 3.2679 0.00000 324 3.3501 0.00000 325 3.3770 0.00000 326 3.4130 0.00000 327 3.4439 0.00000 328 3.4671 0.00000 329 3.5348 0.00000 330 3.5680 0.00000 331 3.6047 0.00000 332 3.6485 0.00000 333 3.6721 0.00000 334 3.7224 0.00000 335 3.7448 0.00000 336 3.7571 0.00000 337 3.7707 0.00000 338 3.7991 0.00000 339 3.8004 0.00000 340 3.8129 0.00000 341 3.8676 0.00000 342 3.8928 0.00000 343 3.9056 0.00000 344 3.9198 0.00000 345 3.9621 0.00000 346 4.0399 0.00000 347 4.0427 0.00000 348 4.0814 0.00000 349 4.1044 0.00000 350 4.1196 0.00000 351 4.1513 0.00000 352 4.1643 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.094 -0.000 0.001 -0.001 -0.000 0.001 -0.001 -1.094 -1.336 -0.000 0.003 -0.002 -0.000 0.003 -0.002 -0.000 -0.000 -18.262 0.000 -0.000 -17.963 0.000 -0.000 0.001 0.003 0.000 -18.267 0.007 0.000 -17.967 0.007 -0.001 -0.002 -0.000 0.007 -18.260 -0.000 0.007 -17.960 -0.000 -0.000 -17.963 0.000 -0.000 -17.661 0.000 -0.000 0.001 0.003 0.000 -17.967 0.007 0.000 -17.666 0.006 -0.001 -0.002 -0.000 0.007 -17.960 -0.000 0.006 -17.659 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 0.000 0.000 0.002 -0.000 -0.000 0.002 -0.000 -0.000 -0.003 -0.001 0.000 0.003 0.001 0.000 0.003 0.001 0.006 0.001 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.022 0.000 -0.048 0.022 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.197 0.000 -0.226 0.095 0.000 0.192 -0.080 0.000 0.000 -0.008 0.007 0.001 0.000 0.000 3.136 0.000 0.000 -1.126 0.000 0.000 0.057 -0.036 0.000 0.000 0.000 0.047 -0.226 0.000 2.643 0.360 0.000 -0.693 -0.289 0.000 0.000 -0.043 0.007 0.006 -0.022 0.095 0.000 0.360 3.158 0.000 -0.289 -1.128 0.000 0.000 -0.014 -0.025 -0.026 0.000 0.000 -1.126 0.000 0.000 1.127 0.000 0.000 -0.049 0.029 0.000 0.000 0.000 -0.048 0.192 0.000 -0.693 -0.289 0.000 0.751 0.221 0.000 0.000 0.034 -0.005 -0.006 0.022 -0.080 0.000 -0.289 -1.128 0.000 0.221 1.109 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.057 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.036 0.000 0.000 0.029 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.043 -0.014 0.000 0.034 0.012 0.000 0.000 0.005 -0.001 -0.000 -0.004 0.007 0.000 0.007 -0.025 0.000 -0.005 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.006 -0.026 0.000 -0.006 0.025 0.000 0.000 -0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130466 Edisp (eV): -9.53626 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127581.30416126840.13090************ 0.00000 0.00000 705.74176 Hartree136578.95453136534.36144************ -0.00000 -0.00000 440.58413 E(xc) -2505.54449 -2509.40487 -2506.58741 -0.00000 -0.00000 2.12892 Local ************************254994.41475 0.00000 -0.00000 -1098.29521 n-local -683.10571 -691.86481 -680.77976 0.00000 -0.00000 -2.82885 augment 154.25514 169.98528 156.13847 -0.00000 0.00000 -2.53724 Kinetic 10153.37451 10373.69562 10181.51055 -0.00000 -0.00000 -45.08988 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.69748 -11.24771 -8.35945 -0.00000 0.00000 0.42787 ------------------------------------------------------------------------------------- Total -5.45859 -5.98618 -3.43533 0.00000 0.00000 0.13150 in kB -2.26919 -2.48851 -1.42810 0.00000 0.00000 0.05467 external pressure = -2.06 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.610E+02 -.484E-11 0.133E+04 0.604E+02 -.157E-11 -.133E+04 0.610E+00 0.000E+00 -.135E+01 0.156E-03 0.384E-12 0.176E-02 -.482E+02 0.432E-11 0.870E+03 0.478E+02 -.152E-12 -.867E+03 0.436E+00 0.000E+00 -.317E+01 0.770E-03 -.127E-11 -.600E-03 0.883E+02 -.638E+02 0.675E+03 -.885E+02 0.635E+02 -.672E+03 0.113E+00 0.342E+00 -.245E+01 0.825E-03 -.107E-02 0.139E-02 0.883E+02 0.638E+02 0.675E+03 -.885E+02 -.635E+02 -.672E+03 0.113E+00 -.342E+00 -.245E+01 0.825E-03 0.107E-02 0.139E-02 -.862E+02 -.113E-11 0.774E+03 0.858E+02 -.246E-12 -.773E+03 0.366E+00 0.000E+00 -.617E+00 0.828E-03 0.149E-11 -.506E-03 -.595E+02 -.259E-11 0.135E+04 0.582E+02 -.203E-12 -.134E+04 0.128E+01 0.000E+00 -.252E+01 -.696E-03 0.204E-11 -.124E-02 -.521E+01 -.471E+02 0.135E+04 0.634E+01 0.476E+02 -.135E+04 -.104E+01 -.407E+00 -.305E+01 -.218E-02 0.428E-03 -.833E-04 -.521E+01 0.471E+02 0.135E+04 0.634E+01 -.476E+02 -.135E+04 -.104E+01 0.407E+00 -.305E+01 -.218E-02 -.428E-03 -.833E-04 -.574E+01 0.215E+02 0.231E+03 0.540E+01 -.208E+02 -.230E+03 0.348E+00 -.665E+00 -.110E+01 0.508E-05 -.421E-03 -.153E-03 -.574E+01 -.215E+02 0.231E+03 0.540E+01 0.208E+02 -.230E+03 0.348E+00 0.665E+00 -.110E+01 0.508E-05 0.421E-03 -.153E-03 -.133E+02 0.641E+01 -.129E+03 0.133E+02 -.582E+01 0.131E+03 0.443E-01 -.595E+00 -.197E+01 0.946E-03 -.309E-03 -.701E-04 -.133E+02 -.641E+01 -.129E+03 0.133E+02 0.582E+01 0.131E+03 0.443E-01 0.595E+00 -.197E+01 0.946E-03 0.309E-03 -.701E-04 0.105E+02 -.407E-12 -.153E+03 -.108E+02 -.238E-13 0.155E+03 0.285E+00 0.000E+00 -.149E+01 -.908E-03 0.364E-12 -.372E-03 0.496E+01 -.114E-11 -.137E+03 -.470E+01 0.175E-13 0.138E+03 -.264E+00 0.000E+00 -.127E+01 -.193E-03 -.335E-13 -.127E-03 -.717E+00 0.181E+02 -.152E+03 0.418E+00 -.180E+02 0.154E+03 0.278E+00 -.550E-01 -.188E+01 -.637E-03 0.377E-03 -.664E-03 -.717E+00 -.181E+02 -.152E+03 0.418E+00 0.180E+02 0.154E+03 0.278E+00 0.550E-01 -.188E+01 -.637E-03 -.377E-03 -.664E-03 0.582E+01 0.265E+02 0.791E+02 -.606E+01 -.286E+02 -.750E+02 0.209E+00 0.204E+01 -.414E+01 -.134E-02 0.954E-04 -.158E-02 0.582E+01 -.265E+02 0.791E+02 -.606E+01 0.286E+02 -.750E+02 0.209E+00 -.204E+01 -.414E+01 -.134E-02 -.954E-04 -.158E-02 -.193E+01 0.126E+02 0.106E+03 0.331E+01 -.131E+02 -.105E+03 -.134E+01 0.595E+00 -.552E+00 0.125E-02 0.102E-02 0.293E-02 -.193E+01 -.126E+02 0.106E+03 0.331E+01 0.131E+02 -.105E+03 -.134E+01 -.595E+00 -.552E+00 0.125E-02 -.102E-02 0.293E-02 0.220E+02 0.424E+02 -.860E+03 -.202E+02 -.430E+02 0.867E+03 -.179E+01 0.513E+00 -.684E+01 -.981E-03 -.134E-03 -.680E-03 0.220E+02 -.424E+02 -.860E+03 -.202E+02 0.430E+02 0.867E+03 -.179E+01 -.513E+00 -.684E+01 -.981E-03 0.134E-03 -.680E-03 -.672E+01 0.151E+02 -.847E+03 0.751E+01 -.138E+02 0.855E+03 -.824E+00 -.129E+01 -.771E+01 -.220E-02 -.908E-04 0.793E-03 -.672E+01 -.151E+02 -.847E+03 0.751E+01 0.138E+02 0.855E+03 -.824E+00 0.129E+01 -.771E+01 -.220E-02 0.908E-04 0.793E-03 0.126E+02 0.110E-11 0.864E+03 -.125E+02 0.410E-13 -.864E+03 -.159E+00 0.000E+00 0.122E+00 -.357E-02 -.761E-12 -.181E-03 -.669E+02 0.267E-11 0.289E+03 0.671E+02 -.373E-12 -.288E+03 -.186E+00 0.000E+00 -.783E+00 0.207E-02 -.195E-11 -.346E-02 -.484E+02 -.545E+02 0.622E+03 0.488E+02 0.548E+02 -.621E+03 -.335E+00 -.241E+00 -.692E+00 0.949E-03 -.186E-02 -.106E-02 -.484E+02 0.545E+02 0.622E+03 0.488E+02 -.548E+02 -.621E+03 -.335E+00 0.241E+00 -.692E+00 0.949E-03 0.186E-02 -.106E-02 0.138E+02 0.744E-12 0.100E+04 -.133E+02 -.298E-12 -.100E+04 -.599E+00 0.000E+00 0.562E+00 0.131E-02 0.158E-11 -.314E-02 0.272E+02 0.491E-11 0.110E+04 -.277E+02 -.167E-12 -.110E+04 0.564E+00 0.000E+00 0.618E+00 0.638E-03 0.915E-12 -.210E-02 0.478E+02 -.349E+02 0.110E+04 -.484E+02 0.352E+02 -.110E+04 0.517E+00 -.393E+00 0.103E+01 0.429E-03 0.227E-02 0.129E-02 0.478E+02 0.349E+02 0.110E+04 -.484E+02 -.352E+02 -.110E+04 0.517E+00 0.393E+00 0.103E+01 0.429E-03 -.227E-02 0.129E-02 -.138E+03 -.146E+03 -.144E+03 0.163E+03 0.175E+03 0.162E+03 -.253E+02 -.293E+02 -.181E+02 -.618E-02 0.260E-03 0.176E-02 -.138E+03 0.146E+03 -.144E+03 0.163E+03 -.175E+03 0.162E+03 -.253E+02 0.293E+02 -.181E+02 -.618E-02 -.260E-03 0.176E-02 -.128E+03 0.247E+03 -.269E+02 0.155E+03 -.283E+03 0.327E+02 -.270E+02 0.360E+02 -.583E+01 -.517E-02 0.357E-02 -.664E-02 -.128E+03 -.247E+03 -.269E+02 0.155E+03 0.283E+03 0.327E+02 -.270E+02 -.360E+02 -.583E+01 -.517E-02 -.357E-02 -.664E-02 0.236E+03 0.609E+02 -.131E+03 -.279E+03 -.673E+02 0.147E+03 0.426E+02 0.634E+01 -.162E+02 -.629E-02 0.531E-02 -.591E-03 0.236E+03 -.609E+02 -.131E+03 -.279E+03 0.673E+02 0.147E+03 0.426E+02 -.634E+01 -.162E+02 -.629E-02 -.531E-02 -.591E-03 -.919E+02 -.199E+03 -.853E+02 0.106E+03 0.237E+03 0.969E+02 -.144E+02 -.380E+02 -.117E+02 0.308E-02 0.101E-02 -.832E-03 -.919E+02 0.199E+03 -.853E+02 0.106E+03 -.237E+03 0.969E+02 -.144E+02 0.380E+02 -.117E+02 0.308E-02 -.101E-02 -.832E-03 -.649E+02 0.215E+03 -.680E+02 0.733E+02 -.255E+03 0.798E+02 -.839E+01 0.398E+02 -.119E+02 0.995E-02 0.914E-02 0.928E-02 -.649E+02 -.215E+03 -.680E+02 0.733E+02 0.255E+03 0.798E+02 -.839E+01 -.398E+02 -.119E+02 0.995E-02 -.914E-02 0.928E-02 0.203E+03 -.316E+02 0.100E+02 -.241E+03 0.428E+02 -.308E+01 0.376E+02 -.112E+02 -.696E+01 -.314E-03 -.669E-02 0.591E-03 0.203E+03 0.316E+02 0.100E+02 -.241E+03 -.428E+02 -.308E+01 0.376E+02 0.112E+02 -.696E+01 -.314E-03 0.669E-02 0.591E-03 0.159E+02 -.201E+02 0.612E+03 -.213E+02 0.307E+02 -.644E+03 0.546E+01 -.105E+02 0.328E+02 -.250E-02 -.461E-03 -.294E-02 0.159E+02 0.201E+02 0.612E+03 -.213E+02 -.307E+02 -.644E+03 0.546E+01 0.105E+02 0.328E+02 -.250E-02 0.461E-03 -.294E-02 -.671E+02 0.189E+02 0.651E+03 0.749E+02 -.180E+02 -.692E+03 -.783E+01 -.951E+00 0.412E+02 -.118E-02 0.478E-03 0.105E-01 -.671E+02 -.189E+02 0.651E+03 0.749E+02 0.180E+02 -.692E+03 -.783E+01 0.951E+00 0.412E+02 -.118E-02 -.478E-03 0.105E-01 0.131E+03 -.254E-11 -.163E+03 -.944E+02 0.514E-13 0.180E+03 -.361E+02 0.000E+00 -.161E+02 -.463E-03 0.110E-12 -.736E-02 -.373E+02 0.458E+02 0.627E+03 0.595E+02 -.281E+02 -.632E+03 -.221E+02 -.177E+02 0.557E+01 -.182E-02 -.187E-03 0.119E-02 -.373E+02 -.458E+02 0.627E+03 0.595E+02 0.281E+02 -.632E+03 -.221E+02 0.177E+02 0.557E+01 -.182E-02 0.187E-03 0.119E-02 -.186E+03 -.113E+03 -.221E+03 0.208E+03 0.110E+03 0.258E+03 -.220E+02 0.267E+01 -.369E+02 0.958E-02 0.495E-03 -.209E-02 -.186E+03 0.113E+03 -.221E+03 0.208E+03 -.110E+03 0.258E+03 -.220E+02 -.267E+01 -.369E+02 0.958E-02 -.495E-03 -.209E-02 -.233E+02 0.157E+03 -.302E+03 -.475E+01 -.149E+03 0.328E+03 0.280E+02 -.785E+01 -.260E+02 -.633E-02 0.745E-03 -.109E-01 -.233E+02 -.157E+03 -.302E+03 -.475E+01 0.149E+03 0.328E+03 0.280E+02 0.785E+01 -.260E+02 -.633E-02 -.745E-03 -.109E-01 0.479E+02 0.673E+02 0.542E+03 -.576E+02 -.423E+02 -.558E+03 0.971E+01 -.249E+02 0.161E+02 0.426E-02 -.135E-02 0.871E-03 0.479E+02 -.673E+02 0.542E+03 -.576E+02 0.423E+02 -.558E+03 0.971E+01 0.249E+02 0.161E+02 0.426E-02 0.135E-02 0.871E-03 0.737E+02 -.250E+03 -.652E+03 -.842E+02 0.285E+03 0.640E+03 0.105E+02 -.347E+02 0.113E+02 -.452E-02 0.375E-02 0.345E-02 0.737E+02 0.250E+03 -.652E+03 -.842E+02 -.285E+03 0.640E+03 0.105E+02 0.347E+02 0.113E+02 -.452E-02 -.375E-02 0.345E-02 0.133E+03 0.288E+03 -.747E+03 -.149E+03 -.321E+03 0.741E+03 0.161E+02 0.335E+02 0.631E+01 -.340E-02 -.425E-04 -.666E-02 0.133E+03 -.288E+03 -.747E+03 -.149E+03 0.321E+03 0.741E+03 0.161E+02 -.335E+02 0.631E+01 -.340E-02 0.425E-04 -.666E-02 -.261E+03 0.207E+02 -.651E+03 0.297E+03 -.156E+02 0.637E+03 -.362E+02 -.510E+01 0.137E+02 0.994E-03 -.400E-02 -.231E-03 -.261E+03 -.207E+02 -.651E+03 0.297E+03 0.156E+02 0.637E+03 -.362E+02 0.510E+01 0.137E+02 0.994E-03 0.400E-02 -.231E-03 0.183E+03 -.198E+03 -.725E+03 -.204E+03 0.226E+03 0.717E+03 0.209E+02 -.280E+02 0.811E+01 -.852E-02 0.644E-02 -.916E-03 0.183E+03 0.198E+03 -.725E+03 -.204E+03 -.226E+03 0.717E+03 0.209E+02 0.280E+02 0.811E+01 -.852E-02 -.644E-02 -.916E-03 0.135E+03 0.220E+03 -.661E+03 -.152E+03 -.247E+03 0.650E+03 0.171E+02 0.264E+02 0.111E+02 -.684E-03 -.979E-03 0.298E-02 0.135E+03 -.220E+03 -.661E+03 -.152E+03 0.247E+03 0.650E+03 0.171E+02 -.264E+02 0.111E+02 -.684E-03 0.979E-03 0.298E-02 -.280E+03 0.524E+02 -.747E+03 0.320E+03 -.596E+02 0.742E+03 -.399E+02 0.721E+01 0.529E+01 -.616E-02 0.621E-02 -.236E-02 -.280E+03 -.524E+02 -.747E+03 0.320E+03 0.596E+02 0.742E+03 -.399E+02 -.721E+01 0.529E+01 -.616E-02 -.621E-02 -.236E-02 -.137E+01 0.479E+02 -.125E+04 0.608E+01 -.469E+02 0.131E+04 -.473E+01 -.996E+00 -.531E+02 0.114E-02 -.143E-02 -.156E-02 -.137E+01 -.479E+02 -.125E+04 0.608E+01 0.469E+02 0.131E+04 -.473E+01 0.996E+00 -.531E+02 0.114E-02 0.143E-02 -.156E-02 0.323E+02 0.220E+02 -.125E+04 -.394E+02 -.232E+02 0.130E+04 0.707E+01 0.124E+01 -.536E+02 -.237E-02 -.747E-02 0.794E-03 0.323E+02 -.220E+02 -.125E+04 -.394E+02 0.232E+02 0.130E+04 0.707E+01 -.124E+01 -.536E+02 -.237E-02 0.747E-02 0.794E-03 -.130E+03 -.191E-11 -.603E+03 0.990E+02 0.467E-13 0.584E+03 0.312E+02 0.000E+00 0.185E+02 -.344E-02 0.627E-12 0.139E-01 0.139E+03 0.154E-11 -.260E+03 -.104E+03 -.672E-13 0.269E+03 -.355E+02 0.000E+00 -.864E+01 -.494E-02 0.656E-12 -.114E-02 -.143E+03 0.183E-11 -.571E+03 0.113E+03 -.293E-13 0.561E+03 0.308E+02 0.000E+00 0.101E+02 0.622E-02 0.638E-12 -.108E-02 -.247E+01 -.665E+02 0.901E+03 -.579E+01 0.989E+02 -.907E+03 0.825E+01 -.324E+02 0.552E+01 0.363E-02 0.136E-02 -.209E-02 -.247E+01 0.665E+02 0.901E+03 -.579E+01 -.989E+02 -.907E+03 0.825E+01 0.324E+02 0.552E+01 0.363E-02 -.136E-02 -.209E-02 0.125E+03 -.128E+03 -.575E+03 -.124E+03 0.127E+03 0.536E+03 -.320E+00 0.843E+00 0.383E+02 -.438E-02 0.297E-02 0.609E-02 0.125E+03 0.128E+03 -.575E+03 -.124E+03 -.127E+03 0.536E+03 -.320E+00 -.843E+00 0.383E+02 -.438E-02 -.297E-02 0.609E-02 0.101E+03 0.168E+03 -.538E+03 -.108E+03 -.170E+03 0.503E+03 0.705E+01 0.117E+01 0.356E+02 -.202E-02 -.328E-02 -.526E-02 0.101E+03 -.168E+03 -.538E+03 -.108E+03 0.170E+03 0.503E+03 0.705E+01 -.117E+01 0.356E+02 -.202E-02 0.328E-02 -.526E-02 0.138E+02 0.396E+01 0.866E+03 0.728E+01 0.576E+01 -.843E+03 -.211E+02 -.971E+01 -.238E+02 0.423E-02 -.243E-02 -.250E-02 0.138E+02 -.396E+01 0.866E+03 0.728E+01 -.576E+01 -.843E+03 -.211E+02 0.971E+01 -.238E+02 0.423E-02 0.243E-02 -.250E-02 0.629E+02 0.116E-11 0.277E+03 -.399E+02 -.166E-12 -.245E+03 -.230E+02 0.000E+00 -.322E+02 0.888E-02 0.154E-11 0.292E-02 -.133E+03 -.203E-11 -.942E+03 0.136E+03 -.661E-14 0.903E+03 -.322E+01 0.000E+00 0.399E+02 0.208E-01 0.200E-12 -.245E-02 0.406E+02 0.335E-12 0.889E+02 -.423E+02 0.160E-13 -.972E+02 0.169E+01 0.000E+00 0.831E+01 -.166E-03 -.310E-13 -.385E-03 0.909E+02 -.369E-12 -.893E+02 -.981E+02 0.424E-14 0.938E+02 0.717E+01 0.000E+00 -.453E+01 -.303E-03 -.471E-13 -.568E-03 0.536E+02 0.102E+02 0.150E+03 -.594E+02 -.104E+02 -.153E+03 0.580E+01 0.176E+00 0.380E+01 0.118E-03 -.245E-03 0.455E-04 0.536E+02 -.102E+02 0.150E+03 -.594E+02 0.104E+02 -.153E+03 0.580E+01 -.176E+00 0.380E+01 0.118E-03 0.245E-03 0.455E-04 -.155E+01 0.536E+02 0.304E+02 0.137E+01 -.589E+02 -.252E+02 0.146E+00 0.528E+01 -.521E+01 0.290E-04 -.198E-03 -.462E-04 -.155E+01 -.536E+02 0.304E+02 0.137E+01 0.589E+02 -.252E+02 0.146E+00 -.528E+01 -.521E+01 0.290E-04 0.198E-03 -.462E-04 -.425E+02 -.710E+01 0.731E+02 0.453E+02 0.549E+01 -.807E+02 -.283E+01 0.166E+01 0.755E+01 0.646E-03 0.971E-04 0.382E-03 -.425E+02 0.710E+01 0.731E+02 0.453E+02 -.549E+01 -.807E+02 -.283E+01 -.166E+01 0.755E+01 0.646E-03 -.971E-04 0.382E-03 0.199E+02 -.448E+02 -.174E+02 -.269E+02 0.482E+02 0.168E+02 0.703E+01 -.342E+01 0.574E+00 0.398E-03 0.263E-03 -.267E-03 0.199E+02 0.448E+02 -.174E+02 -.269E+02 -.482E+02 0.168E+02 0.703E+01 0.342E+01 0.574E+00 0.398E-03 -.263E-03 -.267E-03 -.650E+02 0.261E+02 -.619E+02 0.729E+02 -.251E+02 0.635E+02 -.786E+01 -.114E+01 -.158E+01 0.441E-03 -.145E-03 -.733E-03 -.650E+02 -.261E+02 -.619E+02 0.729E+02 0.251E+02 0.635E+02 -.786E+01 0.114E+01 -.158E+01 0.441E-03 0.145E-03 -.733E-03 -.341E+01 0.527E+02 0.519E+02 0.249E+01 -.567E+02 -.592E+02 0.958E+00 0.397E+01 0.719E+01 -.351E-03 0.141E-03 -.569E-03 -.341E+01 -.527E+02 0.519E+02 0.249E+01 0.567E+02 -.592E+02 0.958E+00 -.397E+01 0.719E+01 -.351E-03 -.141E-03 -.569E-03 0.924E+01 0.885E+02 0.980E+02 -.937E+01 -.965E+02 -.993E+02 0.140E+00 0.787E+01 0.133E+01 0.809E-04 -.315E-03 -.647E-04 0.924E+01 -.885E+02 0.980E+02 -.937E+01 0.965E+02 -.993E+02 0.140E+00 -.787E+01 0.133E+01 0.809E-04 0.315E-03 -.647E-04 -.150E+02 0.290E+01 0.136E+02 0.185E+02 -.174E+01 -.753E+01 -.346E+01 -.118E+01 -.603E+01 0.155E-03 -.424E-03 -.208E-03 -.150E+02 -.290E+01 0.136E+02 0.185E+02 0.174E+01 -.753E+01 -.346E+01 0.118E+01 -.603E+01 0.155E-03 0.424E-03 -.208E-03 -.348E+02 0.657E-12 -.220E+03 0.356E+02 0.530E-14 0.228E+03 -.724E+00 0.000E+00 -.852E+01 -.416E-03 0.364E-13 0.272E-03 -.951E+02 0.159E-13 -.584E+02 0.103E+03 0.641E-14 0.549E+02 -.780E+01 0.000E+00 0.351E+01 0.451E-03 -.673E-13 0.301E-03 0.441E+02 -.104E-12 0.531E+02 -.468E+02 -.168E-13 -.607E+02 0.272E+01 0.000E+00 0.763E+01 -.273E-03 0.167E-12 0.168E-03 -.395E+02 -.344E-12 -.179E+03 0.406E+02 -.571E-14 0.186E+03 -.104E+01 0.000E+00 -.698E+01 0.107E-02 0.107E-12 -.208E-03 0.935E+02 -.351E-12 -.115E+03 -.100E+03 -.120E-13 0.120E+03 0.667E+01 0.000E+00 -.520E+01 -.321E-03 0.698E-13 -.936E-04 -.105E+03 0.460E-13 -.517E+02 0.112E+03 -.462E-14 0.480E+02 -.761E+01 0.000E+00 0.378E+01 0.739E-03 -.436E-14 -.226E-03 -.508E+02 0.219E+02 0.969E+02 0.560E+02 -.243E+02 -.931E+02 -.511E+01 0.236E+01 -.380E+01 0.104E-03 0.310E-03 -.349E-03 -.508E+02 -.219E+02 0.969E+02 0.560E+02 0.243E+02 -.931E+02 -.511E+01 -.236E+01 -.380E+01 0.104E-03 -.310E-03 -.349E-03 0.198E+02 0.487E+02 0.193E+03 -.218E+02 -.548E+02 -.198E+03 0.211E+01 0.610E+01 0.402E+01 0.203E-03 0.203E-03 -.238E-03 0.198E+02 -.487E+02 0.193E+03 -.218E+02 0.548E+02 -.198E+03 0.211E+01 -.610E+01 0.402E+01 0.203E-03 -.203E-03 -.238E-03 0.627E+02 -.186E+02 -.167E+03 -.693E+02 0.168E+02 0.172E+03 0.662E+01 0.185E+01 -.448E+01 -.983E-04 0.287E-03 0.116E-03 0.627E+02 0.186E+02 -.167E+03 -.693E+02 -.168E+02 0.172E+03 0.662E+01 -.185E+01 -.448E+01 -.983E-04 -.287E-03 0.116E-03 -.977E+01 -.459E+02 -.162E+03 0.155E+02 0.492E+02 0.166E+03 -.578E+01 -.336E+01 -.377E+01 -.418E-03 0.390E-03 0.744E-04 -.977E+01 0.459E+02 -.162E+03 0.155E+02 -.492E+02 0.166E+03 -.578E+01 0.336E+01 -.377E+01 -.418E-03 -.390E-03 0.744E-04 0.454E+02 0.164E+02 -.188E+03 -.501E+02 -.137E+02 0.194E+03 0.468E+01 -.264E+01 -.615E+01 0.538E-04 -.334E-03 -.352E-03 0.454E+02 -.164E+02 -.188E+03 -.501E+02 0.137E+02 0.194E+03 0.468E+01 0.264E+01 -.615E+01 0.538E-04 0.334E-03 -.352E-03 -.116E+02 0.504E+02 -.134E+03 0.172E+02 -.536E+02 0.137E+03 -.562E+01 0.318E+01 -.230E+01 0.117E-03 -.196E-03 -.168E-03 -.116E+02 -.504E+02 -.134E+03 0.172E+02 0.536E+02 0.137E+03 -.562E+01 -.318E+01 -.230E+01 0.117E-03 0.196E-03 -.168E-03 0.177E+02 0.692E+02 0.167E+03 -.190E+02 -.768E+02 -.169E+03 0.128E+01 0.755E+01 0.165E+01 0.318E-03 0.151E-03 -.156E-03 0.177E+02 -.692E+02 0.167E+03 -.190E+02 0.768E+02 -.169E+03 0.128E+01 -.755E+01 0.165E+01 0.318E-03 -.151E-03 -.156E-03 0.458E+02 -.373E+02 0.198E+03 -.502E+02 0.422E+02 -.203E+03 0.443E+01 -.488E+01 0.437E+01 0.250E-03 0.922E-04 -.212E-03 0.458E+02 0.373E+02 0.198E+03 -.502E+02 -.422E+02 -.203E+03 0.443E+01 0.488E+01 0.437E+01 0.250E-03 -.922E-04 -.212E-03 -.169E+02 0.181E-12 0.147E+03 0.197E+02 -.396E-13 -.153E+03 -.279E+01 0.000E+00 0.679E+01 0.325E-03 0.167E-12 0.580E-03 0.628E+02 0.733E-12 -.207E+03 -.703E+02 0.475E-15 0.211E+03 0.744E+01 0.000E+00 -.412E+01 0.618E-03 -.224E-14 0.379E-03 0.851E+02 -.177E-12 0.525E+02 -.933E+02 -.280E-13 -.531E+02 0.821E+01 0.000E+00 0.567E+00 0.190E-04 0.242E-12 0.360E-03 -.823E+02 0.138E-12 -.207E+03 0.888E+02 -.144E-14 0.213E+03 -.654E+01 0.000E+00 -.548E+01 0.110E-02 0.322E-13 -.939E-03 ----------------------------------------------------------------------------------------------- 0.663E+02 0.255E-10 0.133E+03 -.995E-12 -.204E-12 0.156E-11 -.664E+02 0.000E+00 -.133E+03 -.214E-01 -.123E-12 -.229E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.93259 8.02780 1.58182 0.002351 0.000000 -0.007336 4.45383 8.02780 4.09928 0.000362 0.000000 0.001602 5.59338 13.18942 4.54950 -0.000605 0.002002 0.006781 5.59338 2.86618 4.54950 -0.000605 -0.002002 0.006781 0.03737 0.00000 4.20129 -0.006439 0.000000 0.000938 3.42088 0.00000 1.33915 -0.000226 0.000000 0.000938 2.87713 4.95554 2.19281 -0.002681 -0.001961 -0.007189 2.87713 11.10006 2.19281 -0.002681 0.001961 -0.007189 8.88149 12.18818 3.26387 -0.000455 -0.008471 -0.004267 8.88149 3.86742 3.26387 -0.000455 0.008471 -0.004267 1.39475 12.18359 7.97662 -0.006798 0.001424 -0.008953 1.39475 3.87201 7.97662 -0.006798 -0.001424 -0.008953 8.40093 0.00000 8.23288 -0.024097 0.000000 0.004520 3.46871 8.02780 7.99290 -0.001388 0.000000 0.009213 6.14949 11.80965 8.21362 -0.011449 0.003187 -0.003788 6.14949 4.24595 8.21362 -0.011449 -0.003187 -0.003788 8.52713 13.36105 6.15390 -0.045183 0.006511 0.004222 8.52713 2.69455 6.15390 -0.045183 -0.006511 0.004222 3.78715 10.75449 5.95768 0.017892 0.019410 0.006923 3.78715 5.30111 5.95768 0.017892 -0.019410 0.006923 8.52313 13.27853 9.89386 -0.004127 0.014145 0.026728 8.52313 2.77707 9.89386 -0.004127 -0.014145 0.026728 3.55597 10.75943 9.82359 -0.000052 0.003125 -0.020942 3.55597 5.29617 9.82359 -0.000052 -0.003125 -0.020942 1.37176 8.02780 2.80046 0.004695 0.000000 -0.002966 7.54363 8.02780 4.89496 -0.000586 0.000000 -0.000939 2.77553 14.11830 3.69128 -0.001272 0.002695 0.002137 2.77553 1.93730 3.69128 -0.001272 -0.002695 0.002137 6.45725 0.00000 1.98470 -0.003278 0.000000 0.005432 0.41796 0.00000 1.02082 0.000413 0.000000 -0.000128 5.69327 5.70300 1.18533 -0.001236 0.001377 -0.002260 5.69327 10.35260 1.18533 -0.001236 -0.001377 -0.002260 4.73698 11.68532 6.60784 -0.034719 -0.029671 -0.039363 4.73698 4.37028 6.60784 -0.034719 0.029671 -0.039363 9.48417 12.28101 6.43636 0.016593 -0.014985 0.006318 9.48417 3.77459 6.43636 0.016593 0.014985 0.006318 7.18450 13.07048 6.66092 0.025029 -0.000270 -0.006946 7.18450 2.98512 6.66092 0.025029 0.000270 -0.006946 9.03984 14.68387 6.60879 -0.002427 0.005799 0.007347 9.03984 1.37173 6.60879 -0.002427 -0.005799 0.007347 3.99102 9.36627 6.42890 -0.014211 0.009857 -0.027381 3.99102 6.68933 6.42890 -0.014211 -0.009857 -0.027381 2.37097 11.20452 6.20567 0.036525 0.001056 0.010187 2.37097 4.85108 6.20567 0.036525 -0.001056 0.010187 8.41391 13.49207 4.62587 0.011854 0.002983 0.007793 8.41391 2.56353 4.62587 0.011854 -0.002983 0.007793 4.03341 10.77676 4.47709 0.007398 -0.004888 0.023711 4.03341 5.27884 4.47709 0.007398 0.004888 0.023711 1.51180 8.02780 7.10124 -0.006576 0.000000 -0.000003 7.79226 10.51263 3.21946 0.037703 0.020333 0.003750 7.79226 5.54297 3.21946 0.037703 -0.020333 0.003750 2.09366 14.01469 7.10105 -0.001236 0.008576 0.004122 2.09366 2.04091 7.10105 -0.001236 -0.008576 0.004122 7.28067 10.14441 7.48144 0.020228 0.007520 0.006844 7.28067 5.91119 7.48144 0.020228 -0.007520 0.006844 0.80687 10.99780 4.01143 -0.022898 0.019562 -0.027148 0.80687 5.05780 4.01143 -0.022898 -0.019562 -0.027148 2.95514 11.99322 9.18224 -0.002848 -0.006623 -0.000518 2.95514 4.06238 9.18224 -0.002848 0.006623 -0.000518 7.74551 12.06706 9.42134 -0.004047 -0.013828 0.007577 7.74551 3.98854 9.42134 -0.004047 0.013828 0.007577 0.23954 13.24294 9.19371 0.027258 0.010906 -0.013023 0.23954 2.81266 9.19371 0.027258 -0.010906 -0.013023 7.77240 14.50651 9.38007 0.001311 0.008629 -0.012027 7.77240 1.54909 9.38007 0.001311 -0.008629 -0.012027 2.84086 9.56736 9.15601 -0.000266 0.004152 -0.011916 2.84086 6.48824 9.15601 -0.000266 -0.004152 -0.011916 4.98971 10.71595 9.41871 0.008544 -0.011518 0.008110 4.98971 5.33965 9.41871 0.008544 0.011518 0.008110 8.64980 13.31554 11.32758 -0.004112 -0.005184 0.002074 8.64980 2.74006 11.32758 -0.004112 0.005184 0.002074 3.36687 10.72683 11.24705 0.002824 0.010709 0.020859 3.36687 5.32877 11.24705 0.002824 -0.010709 0.020859 5.35555 8.02780 8.74135 -0.011134 0.000000 -0.049240 6.51887 0.00000 7.33326 -0.004024 0.000000 -0.003449 0.75199 0.00000 8.81576 -0.009956 0.000000 -0.021138 0.59727 2.95606 2.00576 -0.018706 0.024391 -0.008630 0.59727 13.09954 2.00576 -0.018706 -0.024391 -0.008630 5.28145 13.64003 8.74450 0.005344 -0.006131 -0.004560 5.28145 2.41557 8.74450 0.005344 0.006131 -0.004560 0.41019 10.38488 8.60601 0.004182 0.006318 0.006199 0.41019 5.67072 8.60601 0.004182 -0.006318 0.006199 7.30238 3.10580 2.05577 0.002424 0.005106 0.002540 7.30238 12.94980 2.05577 0.002424 -0.005106 0.002540 5.35674 0.00000 4.81142 -0.022980 0.000000 0.005869 1.01912 0.00000 11.39421 -0.033894 0.000000 -0.047366 1.29570 8.02780 6.15648 -0.010233 0.000000 0.020514 0.67562 8.02780 7.59676 -0.003575 0.000000 -0.003241 6.94607 10.46962 2.67181 -0.025532 -0.007589 -0.023132 6.94607 5.58598 2.67181 -0.025532 0.007589 -0.023132 7.75663 9.79387 3.91017 -0.002074 -0.022393 0.007125 7.75663 6.26173 3.91017 -0.002074 0.022393 0.007125 2.40538 13.82634 6.19397 0.003628 0.001163 -0.003741 2.40538 2.22926 6.19397 0.003628 -0.001163 -0.003741 1.20700 14.44111 6.99271 -0.006937 -0.006969 0.005081 1.20700 1.61449 6.99271 -0.006937 0.006969 0.005081 8.24297 10.27134 7.64678 -0.011694 -0.017044 0.007293 8.24297 5.78426 7.64678 -0.011694 0.017044 0.007293 7.19083 9.68205 6.62737 0.014100 -0.000572 0.006302 7.19083 6.37355 6.62737 0.014100 0.000572 0.006302 0.79523 10.02511 3.85743 0.002573 -0.018084 -0.001142 0.79523 6.03049 3.85743 0.002573 0.018084 -0.001142 1.31276 11.14492 4.87635 0.014461 -0.000898 0.018289 1.31276 4.91068 4.87635 0.014461 0.000898 0.018289 5.45913 8.02780 9.70631 0.007264 0.000000 0.029596 6.24492 8.02780 8.35786 0.006632 0.000000 -0.010724 6.17432 0.00000 6.41530 0.005031 0.000000 0.008466 0.91783 0.00000 9.81001 0.003319 0.000000 0.004258 5.74118 0.00000 7.91588 0.007985 0.000000 -0.000180 1.62156 0.00000 8.38970 0.003920 0.000000 0.017581 1.35695 2.59620 2.57140 0.014272 -0.008888 0.013041 1.35695 13.45940 2.57140 0.014272 0.008888 0.013041 0.32506 2.14790 1.48934 -0.003940 -0.012114 -0.001933 0.32506 13.90770 1.48934 -0.003940 0.012114 -0.001933 4.50797 13.42928 9.30946 0.010046 0.001774 -0.011071 4.50797 2.62632 9.30946 0.010046 -0.001774 -0.011071 6.01432 14.07002 9.26183 -0.012667 -0.002065 -0.002052 6.01432 1.98558 9.26183 -0.012667 0.002065 -0.002052 9.46649 10.69505 9.36205 0.012640 -0.001108 0.006408 9.46649 5.36055 9.36205 0.012640 0.001108 0.006408 1.23983 9.92312 8.96711 0.006754 -0.000910 0.003964 1.23983 6.13248 8.96711 0.006754 0.000910 0.003964 7.12531 2.15801 1.83121 -0.002960 -0.005237 0.001522 7.12531 13.89759 1.83121 -0.002960 0.005237 0.001522 6.74079 3.69799 1.50014 -0.003751 0.008000 0.002140 6.74079 12.35761 1.50014 -0.003751 -0.008000 0.002140 5.71079 0.00000 3.87740 -0.001205 0.000000 -0.009246 0.18412 0.00000 11.89002 -0.036592 0.000000 0.017409 4.38293 0.00000 4.72219 0.011258 0.000000 0.001853 1.74528 0.00000 12.03335 0.013553 0.000000 0.040955 ----------------------------------------------------------------------------------- total drift: -0.048494 0.000000 0.010700 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4589905565 eV energy without entropy= -680.4589905565 energy(sigma->0) = -680.45899056 d Force = 0.3390040E-03[ 0.316E-03, 0.362E-03] d Energy = 0.3375396E-03 0.146E-05 d Force = 0.5264888E+00[ 0.527E+00, 0.526E+00] d Ewald = 0.5264893E+00-0.565E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000338 1 .order -0.000339 -0.000362 -0.000316 (g-gl).g = 0.422E-02 g.g = 0.377E-02 gl.gl = 0.243E-02 g(Force) = 0.377E-02 g(Stress)= 0.000E+00 ortho = 0.299E-04 gamma = 1.73988 trial = 0.09482 opt step = 0.37930 (harmonic = 0.74610) maximal distance =0.00244183 next E = -680.460077 (d E = -0.00142) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5968782E-03 (-0.2674025E-01) number of electron 559.9999986 magnetization augmentation part 34.9587602 magnetization free energy = -0.670923334840E+03 energy without entropy= -0.670923334840E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.5274249E-03 (-0.6362091E-03) number of electron 559.9999986 magnetization augmentation part 34.9594289 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9554 0.9554 free energy = -0.670923862265E+03 energy without entropy= -0.670923862265E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.3851297E-04 (-0.1841997E-04) number of electron 559.9999986 magnetization augmentation part 34.9588242 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3414 1.0045 1.6782 free energy = -0.670923823752E+03 energy without entropy= -0.670923823752E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2074965E-05 (-0.1275307E-04) number of electron 559.9999986 magnetization augmentation part 34.9586725 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3126 2.0152 0.9613 0.9613 free energy = -0.670923821677E+03 energy without entropy= -0.670923821677E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1795706E-06 (-0.2121755E-05) number of electron 559.9999986 magnetization augmentation part 34.9586725 magnetization free energy = -0.670923821857E+03 energy without entropy= -0.670923821857E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1009 2 -39.8310 3 -39.5911 4 -39.5911 5 -39.9238 6 -40.5894 7 -40.4997 8 -40.4997 9 -44.2159 10 -44.2159 11 -42.3886 12 -42.3886 13 -42.3465 14 -42.3713 15 -42.3141 16 -42.3141 17 -99.0740 18 -99.0740 19 -98.7526 20 -98.7526 21 -97.1114 22 -97.1114 23 -97.1919 24 -97.1919 25 -98.1883 26 -98.3723 27 -98.2009 28 -98.2009 29 -98.1017 30 -97.5108 31 -98.1375 32 -98.1375 33 -78.2914 34 -78.2914 35 -78.5269 36 -78.5269 37 -78.5154 38 -78.5154 39 -78.6895 40 -78.6895 41 -78.2950 42 -78.2950 43 -78.4335 44 -78.4335 45 -78.9716 46 -78.9716 47 -78.2775 48 -78.2775 49 -79.3787 50 -80.3130 51 -80.3130 52 -78.9222 53 -78.9222 54 -79.0318 55 -79.0318 56 -79.9979 57 -79.9979 58 -76.9984 59 -76.9984 60 -76.8976 61 -76.8976 62 -76.8360 63 -76.8360 64 -76.9990 65 -76.9990 66 -77.1730 67 -77.1730 68 -76.9083 69 -76.9083 70 -76.1960 71 -76.1960 72 -76.2633 73 -76.2633 74 -78.5361 75 -78.6262 76 -77.9903 77 -80.2215 78 -80.2215 79 -78.1464 80 -78.1464 81 -78.5228 82 -78.5228 83 -80.3618 84 -80.3618 85 -79.5656 86 -77.9666 87 -43.4411 88 -43.2048 89 -43.3339 90 -43.3339 91 -43.5632 92 -43.5632 93 -42.7874 94 -42.7874 95 -42.4292 96 -42.4292 97 -42.4601 98 -42.4601 99 -42.9102 100 -42.9102 101 -43.6494 102 -43.6494 103 -42.6663 104 -42.6663 105 -42.3606 106 -42.5064 107 -42.3379 108 -40.8751 109 -42.5610 110 -42.2844 111 -43.2408 112 -43.2408 113 -43.4148 114 -43.4148 115 -41.7524 116 -41.7524 117 -41.4203 118 -41.4203 119 -42.1351 120 -42.1351 121 -41.3685 122 -41.3685 123 -43.6727 124 -43.6727 125 -43.7966 126 -43.7966 127 -42.9053 128 -41.7713 129 -43.4445 130 -42.0532 E-fermi : -2.6588 XC(G=0): -3.8749 alpha+bet : -3.0568 Fermi energy: -2.6588283952 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8016 2.00000 2 -33.3044 2.00000 3 -33.2225 2.00000 4 -33.2224 2.00000 5 -32.6400 2.00000 6 -32.5587 2.00000 7 -32.3337 2.00000 8 -32.3333 2.00000 9 -27.5017 2.00000 10 -27.4943 2.00000 11 -27.1008 2.00000 12 -27.0932 2.00000 13 -25.5513 2.00000 14 -25.5449 2.00000 15 -25.4670 2.00000 16 -25.4615 2.00000 17 -25.0051 2.00000 18 -25.0031 2.00000 19 -24.8048 2.00000 20 -24.8020 2.00000 21 -24.7657 2.00000 22 -24.7638 2.00000 23 -24.5229 2.00000 24 -24.5212 2.00000 25 -24.2388 2.00000 26 -24.0957 2.00000 27 -23.7447 2.00000 28 -23.7159 2.00000 29 -23.7064 2.00000 30 -23.6918 2.00000 31 -23.3912 2.00000 32 -23.3472 2.00000 33 -23.3335 2.00000 34 -23.3033 2.00000 35 -23.2941 2.00000 36 -23.2634 2.00000 37 -23.1914 2.00000 38 -23.1775 2.00000 39 -23.0849 2.00000 40 -23.0785 2.00000 41 -23.0244 2.00000 42 -22.9677 2.00000 43 -22.9136 2.00000 44 -22.8990 2.00000 45 -22.8665 2.00000 46 -22.7734 2.00000 47 -22.7680 2.00000 48 -22.7517 2.00000 49 -22.7444 2.00000 50 -22.4275 2.00000 51 -21.4738 2.00000 52 -21.4631 2.00000 53 -21.4039 2.00000 54 -21.3983 2.00000 55 -21.3520 2.00000 56 -21.3428 2.00000 57 -21.3217 2.00000 58 -21.2975 2.00000 59 -21.2790 2.00000 60 -21.2681 2.00000 61 -21.2535 2.00000 62 -21.2372 2.00000 63 -18.0072 2.00000 64 -17.9028 2.00000 65 -17.8344 2.00000 66 -17.7917 2.00000 67 -17.7760 2.00000 68 -17.6836 2.00000 69 -17.6687 2.00000 70 -17.3132 2.00000 71 -17.2431 2.00000 72 -17.1801 2.00000 73 -17.1521 2.00000 74 -16.8331 2.00000 75 -16.7875 2.00000 76 -16.7662 2.00000 77 -16.7409 2.00000 78 -16.7258 2.00000 79 -16.7171 2.00000 80 -16.6507 2.00000 81 -16.6491 2.00000 82 -16.5422 2.00000 83 -16.1665 2.00000 84 -16.1570 2.00000 85 -16.0946 2.00000 86 -16.0679 2.00000 87 -16.0584 2.00000 88 -16.0393 2.00000 89 -15.8955 2.00000 90 -15.8782 2.00000 91 -15.8567 2.00000 92 -15.8499 2.00000 93 -15.8366 2.00000 94 -15.8314 2.00000 95 -13.4709 2.00000 96 -13.3154 2.00000 97 -13.2054 2.00000 98 -13.1228 2.00000 99 -13.0064 2.00000 100 -12.8381 2.00000 101 -12.6667 2.00000 102 -12.5689 2.00000 103 -12.4240 2.00000 104 -12.3729 2.00000 105 -12.2482 2.00000 106 -12.2371 2.00000 107 -12.1722 2.00000 108 -12.0297 2.00000 109 -11.8494 2.00000 110 -11.8383 2.00000 111 -11.7276 2.00000 112 -11.6585 2.00000 113 -11.6520 2.00000 114 -11.5982 2.00000 115 -11.5425 2.00000 116 -11.3552 2.00000 117 -11.3116 2.00000 118 -11.1772 2.00000 119 -11.0895 2.00000 120 -11.0227 2.00000 121 -10.9590 2.00000 122 -10.9500 2.00000 123 -10.8849 2.00000 124 -10.8543 2.00000 125 -10.7520 2.00000 126 -10.7474 2.00000 127 -10.7060 2.00000 128 -10.6545 2.00000 129 -10.5974 2.00000 130 -10.5921 2.00000 131 -10.4970 2.00000 132 -10.4338 2.00000 133 -10.4017 2.00000 134 -10.2199 2.00000 135 -10.1833 2.00000 136 -10.1012 2.00000 137 -10.0865 2.00000 138 -10.0601 2.00000 139 -9.9683 2.00000 140 -9.9517 2.00000 141 -9.6975 2.00000 142 -9.6578 2.00000 143 -9.5245 2.00000 144 -9.4270 2.00000 145 -9.3687 2.00000 146 -9.3681 2.00000 147 -9.3549 2.00000 148 -9.2716 2.00000 149 -9.2278 2.00000 150 -8.9709 2.00000 151 -8.9631 2.00000 152 -8.9015 2.00000 153 -8.8875 2.00000 154 -8.6921 2.00000 155 -8.4061 2.00000 156 -8.3652 2.00000 157 -8.3503 2.00000 158 -8.3103 2.00000 159 -8.2198 2.00000 160 -8.1615 2.00000 161 -8.0406 2.00000 162 -8.0044 2.00000 163 -7.9614 2.00000 164 -7.8925 2.00000 165 -7.8877 2.00000 166 -7.8364 2.00000 167 -7.8087 2.00000 168 -7.7720 2.00000 169 -7.7350 2.00000 170 -7.6559 2.00000 171 -7.6489 2.00000 172 -7.5844 2.00000 173 -7.5056 2.00000 174 -7.4595 2.00000 175 -7.4531 2.00000 176 -7.3393 2.00000 177 -7.3276 2.00000 178 -7.2850 2.00000 179 -7.2817 2.00000 180 -7.2466 2.00000 181 -7.2190 2.00000 182 -7.2076 2.00000 183 -7.1765 2.00000 184 -7.1082 2.00000 185 -7.0808 2.00000 186 -7.0660 2.00000 187 -6.9959 2.00000 188 -6.9779 2.00000 189 -6.9311 2.00000 190 -6.9107 2.00000 191 -6.9027 2.00000 192 -6.8379 2.00000 193 -6.7637 2.00000 194 -6.7156 2.00000 195 -6.6957 2.00000 196 -6.6578 2.00000 197 -6.6225 2.00000 198 -6.5512 2.00000 199 -6.4451 2.00000 200 -6.4275 2.00000 201 -6.4181 2.00000 202 -6.3467 2.00000 203 -6.2346 2.00000 204 -6.2314 2.00000 205 -6.2116 2.00000 206 -6.1321 2.00000 207 -6.1269 2.00000 208 -6.0934 2.00000 209 -6.0815 2.00000 210 -6.0713 2.00000 211 -6.0518 2.00000 212 -6.0328 2.00000 213 -6.0271 2.00000 214 -6.0102 2.00000 215 -6.0083 2.00000 216 -5.9841 2.00000 217 -5.9590 2.00000 218 -5.9391 2.00000 219 -5.9294 2.00000 220 -5.8925 2.00000 221 -5.8877 2.00000 222 -5.8795 2.00000 223 -5.8279 2.00000 224 -5.8197 2.00000 225 -5.7929 2.00000 226 -5.7787 2.00000 227 -5.7718 2.00000 228 -5.7321 2.00000 229 -5.7108 2.00000 230 -5.6832 2.00000 231 -5.6557 2.00000 232 -5.6419 2.00000 233 -5.6331 2.00000 234 -5.5319 2.00000 235 -5.5053 2.00000 236 -5.4712 2.00000 237 -5.3945 2.00000 238 -5.3130 2.00000 239 -5.2859 2.00000 240 -5.2569 2.00000 241 -5.2028 2.00000 242 -5.1738 2.00000 243 -5.1480 2.00000 244 -5.1422 2.00000 245 -5.1298 2.00000 246 -5.0975 2.00000 247 -5.0905 2.00000 248 -5.0801 2.00000 249 -5.0575 2.00000 250 -5.0395 2.00000 251 -5.0189 2.00000 252 -5.0136 2.00000 253 -4.9922 2.00000 254 -4.9857 2.00000 255 -4.9621 2.00000 256 -4.9154 2.00000 257 -4.8848 2.00000 258 -4.8344 2.00000 259 -4.8062 2.00000 260 -4.8060 2.00000 261 -4.7883 2.00000 262 -4.7467 2.00000 263 -4.7356 2.00000 264 -4.7118 2.00000 265 -4.6867 2.00000 266 -4.5760 2.00000 267 -4.4789 2.00000 268 -4.3735 2.00000 269 -3.8822 2.00000 270 -3.7100 2.00000 271 -3.6117 2.00000 272 -3.4722 2.00000 273 -3.1226 2.00000 274 -3.0727 2.00000 275 -3.0698 2.00000 276 -3.0409 2.00000 277 -3.0322 2.00000 278 -2.9526 2.00000 279 -2.9218 2.00000 280 -2.9058 2.00000 281 -0.5684 0.00000 282 0.2161 0.00000 283 0.2524 0.00000 284 0.7008 0.00000 285 1.1243 0.00000 286 1.1688 0.00000 287 1.1964 0.00000 288 1.3518 0.00000 289 1.4607 0.00000 290 1.5516 0.00000 291 1.7167 0.00000 292 1.7514 0.00000 293 1.8102 0.00000 294 1.8540 0.00000 295 1.9678 0.00000 296 2.0361 0.00000 297 2.0810 0.00000 298 2.1830 0.00000 299 2.2310 0.00000 300 2.2477 0.00000 301 2.3382 0.00000 302 2.3797 0.00000 303 2.4373 0.00000 304 2.4638 0.00000 305 2.5689 0.00000 306 2.6319 0.00000 307 2.6996 0.00000 308 2.7771 0.00000 309 2.7920 0.00000 310 2.8066 0.00000 311 2.8483 0.00000 312 2.8636 0.00000 313 2.9049 0.00000 314 2.9644 0.00000 315 3.0456 0.00000 316 3.0530 0.00000 317 3.1348 0.00000 318 3.1592 0.00000 319 3.1687 0.00000 320 3.1988 0.00000 321 3.2831 0.00000 322 3.2849 0.00000 323 3.3340 0.00000 324 3.3724 0.00000 325 3.4236 0.00000 326 3.4236 0.00000 327 3.4956 0.00000 328 3.4961 0.00000 329 3.5558 0.00000 330 3.5608 0.00000 331 3.6132 0.00000 332 3.6636 0.00000 333 3.6661 0.00000 334 3.7109 0.00000 335 3.7211 0.00000 336 3.7415 0.00000 337 3.7787 0.00000 338 3.8120 0.00000 339 3.8685 0.00000 340 3.8892 0.00000 341 3.9205 0.00000 342 3.9327 0.00000 343 3.9908 0.00000 344 4.0119 0.00000 345 4.0250 0.00000 346 4.0482 0.00000 347 4.0497 0.00000 348 4.0874 0.00000 349 4.1141 0.00000 350 4.1266 0.00000 351 4.1776 0.00000 352 4.1813 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8016 2.00000 2 -33.3044 2.00000 3 -33.2225 2.00000 4 -33.2224 2.00000 5 -32.6400 2.00000 6 -32.5587 2.00000 7 -32.3337 2.00000 8 -32.3333 2.00000 9 -27.5016 2.00000 10 -27.4942 2.00000 11 -27.1009 2.00000 12 -27.0934 2.00000 13 -25.5503 2.00000 14 -25.5440 2.00000 15 -25.4680 2.00000 16 -25.4625 2.00000 17 -25.0052 2.00000 18 -25.0032 2.00000 19 -24.8048 2.00000 20 -24.8021 2.00000 21 -24.7657 2.00000 22 -24.7639 2.00000 23 -24.5225 2.00000 24 -24.5208 2.00000 25 -24.2388 2.00000 26 -24.0958 2.00000 27 -23.7438 2.00000 28 -23.7150 2.00000 29 -23.7089 2.00000 30 -23.6939 2.00000 31 -23.3905 2.00000 32 -23.3460 2.00000 33 -23.3310 2.00000 34 -23.3039 2.00000 35 -23.2931 2.00000 36 -23.2635 2.00000 37 -23.1916 2.00000 38 -23.1778 2.00000 39 -23.0825 2.00000 40 -23.0772 2.00000 41 -23.0242 2.00000 42 -22.9688 2.00000 43 -22.9163 2.00000 44 -22.9009 2.00000 45 -22.8664 2.00000 46 -22.7728 2.00000 47 -22.7672 2.00000 48 -22.7527 2.00000 49 -22.7452 2.00000 50 -22.4275 2.00000 51 -21.4703 2.00000 52 -21.4598 2.00000 53 -21.3907 2.00000 54 -21.3884 2.00000 55 -21.3600 2.00000 56 -21.3478 2.00000 57 -21.3287 2.00000 58 -21.3039 2.00000 59 -21.2807 2.00000 60 -21.2695 2.00000 61 -21.2536 2.00000 62 -21.2375 2.00000 63 -18.0107 2.00000 64 -17.9028 2.00000 65 -17.8346 2.00000 66 -17.7845 2.00000 67 -17.7765 2.00000 68 -17.6907 2.00000 69 -17.6791 2.00000 70 -17.3127 2.00000 71 -17.2427 2.00000 72 -17.1518 2.00000 73 -17.1476 2.00000 74 -16.8330 2.00000 75 -16.7872 2.00000 76 -16.7662 2.00000 77 -16.7401 2.00000 78 -16.7260 2.00000 79 -16.7187 2.00000 80 -16.6495 2.00000 81 -16.6485 2.00000 82 -16.5629 2.00000 83 -16.1655 2.00000 84 -16.1578 2.00000 85 -16.0947 2.00000 86 -16.0695 2.00000 87 -16.0591 2.00000 88 -16.0392 2.00000 89 -15.8947 2.00000 90 -15.8787 2.00000 91 -15.8566 2.00000 92 -15.8481 2.00000 93 -15.8372 2.00000 94 -15.8315 2.00000 95 -13.4203 2.00000 96 -13.2637 2.00000 97 -13.1950 2.00000 98 -13.1303 2.00000 99 -13.0649 2.00000 100 -12.9233 2.00000 101 -12.6630 2.00000 102 -12.5685 2.00000 103 -12.4209 2.00000 104 -12.3710 2.00000 105 -12.2483 2.00000 106 -12.2361 2.00000 107 -12.1728 2.00000 108 -12.0276 2.00000 109 -11.8714 2.00000 110 -11.8669 2.00000 111 -11.7430 2.00000 112 -11.6550 2.00000 113 -11.6193 2.00000 114 -11.5271 2.00000 115 -11.5253 2.00000 116 -11.3497 2.00000 117 -11.3205 2.00000 118 -11.2010 2.00000 119 -11.0984 2.00000 120 -11.0601 2.00000 121 -10.9270 2.00000 122 -10.9013 2.00000 123 -10.8903 2.00000 124 -10.8453 2.00000 125 -10.8046 2.00000 126 -10.7947 2.00000 127 -10.7457 2.00000 128 -10.6597 2.00000 129 -10.5875 2.00000 130 -10.5698 2.00000 131 -10.4473 2.00000 132 -10.4359 2.00000 133 -10.3810 2.00000 134 -10.1863 2.00000 135 -10.1734 2.00000 136 -10.0964 2.00000 137 -10.0954 2.00000 138 -10.0632 2.00000 139 -9.9819 2.00000 140 -9.9472 2.00000 141 -9.7167 2.00000 142 -9.6797 2.00000 143 -9.5361 2.00000 144 -9.4308 2.00000 145 -9.4055 2.00000 146 -9.3600 2.00000 147 -9.3042 2.00000 148 -9.2690 2.00000 149 -9.1192 2.00000 150 -9.0402 2.00000 151 -8.9681 2.00000 152 -8.9347 2.00000 153 -8.8856 2.00000 154 -8.6668 2.00000 155 -8.4484 2.00000 156 -8.3999 2.00000 157 -8.3770 2.00000 158 -8.2855 2.00000 159 -8.2122 2.00000 160 -8.1565 2.00000 161 -7.9913 2.00000 162 -7.9822 2.00000 163 -7.9519 2.00000 164 -7.9428 2.00000 165 -7.9111 2.00000 166 -7.8393 2.00000 167 -7.7747 2.00000 168 -7.7656 2.00000 169 -7.7307 2.00000 170 -7.6409 2.00000 171 -7.6297 2.00000 172 -7.5724 2.00000 173 -7.5025 2.00000 174 -7.4854 2.00000 175 -7.4761 2.00000 176 -7.4120 2.00000 177 -7.3936 2.00000 178 -7.2845 2.00000 179 -7.2312 2.00000 180 -7.2116 2.00000 181 -7.1793 2.00000 182 -7.1659 2.00000 183 -7.1206 2.00000 184 -7.0821 2.00000 185 -7.0657 2.00000 186 -7.0433 2.00000 187 -7.0227 2.00000 188 -6.9459 2.00000 189 -6.9419 2.00000 190 -6.8957 2.00000 191 -6.8954 2.00000 192 -6.8202 2.00000 193 -6.8183 2.00000 194 -6.7277 2.00000 195 -6.7247 2.00000 196 -6.7044 2.00000 197 -6.6658 2.00000 198 -6.5497 2.00000 199 -6.4616 2.00000 200 -6.3948 2.00000 201 -6.3447 2.00000 202 -6.3138 2.00000 203 -6.2695 2.00000 204 -6.2313 2.00000 205 -6.1984 2.00000 206 -6.1513 2.00000 207 -6.1185 2.00000 208 -6.0961 2.00000 209 -6.0602 2.00000 210 -6.0439 2.00000 211 -6.0412 2.00000 212 -6.0398 2.00000 213 -6.0247 2.00000 214 -6.0104 2.00000 215 -5.9991 2.00000 216 -5.9902 2.00000 217 -5.9735 2.00000 218 -5.9680 2.00000 219 -5.9435 2.00000 220 -5.9181 2.00000 221 -5.8762 2.00000 222 -5.8609 2.00000 223 -5.8553 2.00000 224 -5.8194 2.00000 225 -5.7945 2.00000 226 -5.7735 2.00000 227 -5.7705 2.00000 228 -5.7634 2.00000 229 -5.7281 2.00000 230 -5.6944 2.00000 231 -5.6758 2.00000 232 -5.6435 2.00000 233 -5.6037 2.00000 234 -5.4890 2.00000 235 -5.4744 2.00000 236 -5.4671 2.00000 237 -5.3832 2.00000 238 -5.3342 2.00000 239 -5.2778 2.00000 240 -5.2698 2.00000 241 -5.1796 2.00000 242 -5.1688 2.00000 243 -5.1668 2.00000 244 -5.1538 2.00000 245 -5.1507 2.00000 246 -5.1155 2.00000 247 -5.1154 2.00000 248 -5.1028 2.00000 249 -5.0778 2.00000 250 -5.0501 2.00000 251 -5.0378 2.00000 252 -5.0121 2.00000 253 -5.0058 2.00000 254 -4.9635 2.00000 255 -4.9059 2.00000 256 -4.9056 2.00000 257 -4.8918 2.00000 258 -4.8757 2.00000 259 -4.8227 2.00000 260 -4.8138 2.00000 261 -4.7951 2.00000 262 -4.7474 2.00000 263 -4.7474 2.00000 264 -4.7114 2.00000 265 -4.6946 2.00000 266 -4.5744 2.00000 267 -4.4788 2.00000 268 -4.3759 2.00000 269 -3.8259 2.00000 270 -3.6610 2.00000 271 -3.6596 2.00000 272 -3.5226 2.00000 273 -3.1262 2.00000 274 -3.0808 2.00000 275 -3.0646 2.00000 276 -3.0489 2.00000 277 -3.0038 2.00000 278 -2.9407 2.00000 279 -2.9375 2.00000 280 -2.9193 2.00000 281 -0.0774 0.00000 282 -0.0423 0.00000 283 0.5429 0.00000 284 0.7114 0.00000 285 0.7408 0.00000 286 0.9004 0.00000 287 0.9371 0.00000 288 1.2219 0.00000 289 1.6036 0.00000 290 1.7072 0.00000 291 1.7198 0.00000 292 1.7729 0.00000 293 1.8582 0.00000 294 1.8815 0.00000 295 1.9654 0.00000 296 2.0715 0.00000 297 2.1112 0.00000 298 2.1411 0.00000 299 2.2224 0.00000 300 2.3446 0.00000 301 2.3742 0.00000 302 2.4199 0.00000 303 2.5089 0.00000 304 2.5388 0.00000 305 2.5884 0.00000 306 2.6385 0.00000 307 2.6821 0.00000 308 2.6833 0.00000 309 2.7634 0.00000 310 2.7939 0.00000 311 2.8260 0.00000 312 2.8920 0.00000 313 2.9083 0.00000 314 2.9950 0.00000 315 3.0244 0.00000 316 3.1000 0.00000 317 3.1631 0.00000 318 3.1640 0.00000 319 3.2148 0.00000 320 3.2203 0.00000 321 3.2388 0.00000 322 3.2652 0.00000 323 3.2681 0.00000 324 3.3535 0.00000 325 3.3816 0.00000 326 3.4138 0.00000 327 3.4447 0.00000 328 3.4679 0.00000 329 3.5358 0.00000 330 3.5723 0.00000 331 3.6059 0.00000 332 3.6496 0.00000 333 3.6716 0.00000 334 3.7245 0.00000 335 3.7476 0.00000 336 3.7565 0.00000 337 3.7703 0.00000 338 3.7983 0.00000 339 3.8006 0.00000 340 3.8133 0.00000 341 3.8677 0.00000 342 3.8950 0.00000 343 3.9045 0.00000 344 3.9205 0.00000 345 3.9633 0.00000 346 4.0416 0.00000 347 4.0460 0.00000 348 4.0909 0.00000 349 4.1044 0.00000 350 4.1209 0.00000 351 4.1519 0.00000 352 4.1638 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.095 -0.000 0.001 -0.001 -0.000 0.001 -0.001 -1.095 -1.335 -0.000 0.003 -0.002 -0.000 0.003 -0.002 -0.000 -0.000 -18.263 0.000 0.000 -17.963 0.000 0.000 0.001 0.003 0.000 -18.268 0.007 0.000 -17.968 0.007 -0.001 -0.002 0.000 0.007 -18.260 0.000 0.007 -17.961 -0.000 -0.000 -17.963 0.000 0.000 -17.662 0.000 0.000 0.001 0.003 0.000 -17.968 0.007 0.000 -17.666 0.006 -0.001 -0.002 0.000 0.007 -17.961 0.000 0.006 -17.659 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 0.000 0.000 0.002 -0.000 0.000 0.002 -0.000 0.000 -0.003 -0.001 0.000 0.003 0.001 0.000 0.003 0.001 0.006 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.022 0.000 -0.048 0.022 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.197 0.000 -0.226 0.094 0.000 0.192 -0.080 0.000 0.000 -0.008 0.007 0.001 0.000 0.000 3.136 0.000 0.000 -1.126 0.000 0.000 0.057 -0.036 0.000 0.000 0.000 0.047 -0.226 0.000 2.643 0.361 0.000 -0.692 -0.289 0.000 0.000 -0.042 0.007 0.006 -0.022 0.094 0.000 0.361 3.158 0.000 -0.289 -1.128 0.000 0.000 -0.014 -0.025 -0.026 0.000 0.000 -1.126 0.000 0.000 1.127 0.000 0.000 -0.049 0.029 0.000 0.000 0.000 -0.048 0.192 0.000 -0.692 -0.289 0.000 0.750 0.221 0.000 0.000 0.034 -0.005 -0.006 0.022 -0.080 0.000 -0.289 -1.128 0.000 0.221 1.109 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.057 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.036 0.000 0.000 0.029 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.042 -0.014 0.000 0.034 0.012 0.000 0.000 0.005 -0.001 -0.000 -0.004 0.007 0.000 0.007 -0.025 0.000 -0.005 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.006 -0.026 0.000 -0.006 0.025 0.000 0.000 -0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130462 Edisp (eV): -9.53591 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127579.00991126838.58237************ -0.00000 0.00000 705.68377 Hartree136576.96132136533.05083************ -0.00000 -0.00000 440.35612 E(xc) -2505.54600 -2509.40489 -2506.58669 0.00000 0.00000 2.12816 Local ************************254990.28226 0.00000 0.00000 -1097.93902 n-local -683.12701 -691.87551 -680.77131 0.00000 -0.00000 -2.82390 augment 154.25612 169.98173 156.13082 0.00000 0.00000 -2.54178 Kinetic 10153.48440 10373.71056 10181.40228 -0.00000 -0.00000 -45.18322 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.69708 -11.24758 -8.36113 -0.00000 0.00000 0.42722 ------------------------------------------------------------------------------------- Total -5.33618 -6.04770 -3.46959 0.00000 0.00000 0.10735 in kB -2.21830 -2.51409 -1.44234 0.00000 0.00000 0.04463 external pressure = -2.06 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.609E+02 -.144E-11 0.133E+04 0.604E+02 -.698E-14 -.133E+04 0.608E+00 0.000E+00 -.135E+01 0.125E-02 0.775E-12 -.122E-02 -.483E+02 -.124E-11 0.870E+03 0.479E+02 0.136E-13 -.867E+03 0.439E+00 0.000E+00 -.318E+01 0.128E-02 0.299E-12 -.247E-02 0.882E+02 -.639E+02 0.675E+03 -.884E+02 0.636E+02 -.672E+03 0.115E+00 0.343E+00 -.245E+01 -.997E-03 0.418E-03 0.294E-02 0.882E+02 0.639E+02 0.675E+03 -.884E+02 -.636E+02 -.672E+03 0.115E+00 -.343E+00 -.245E+01 -.997E-03 -.418E-03 0.294E-02 -.861E+02 0.216E-11 0.774E+03 0.857E+02 -.890E-15 -.773E+03 0.368E+00 0.000E+00 -.619E+00 -.356E-03 -.723E-13 0.326E-03 -.594E+02 0.157E-11 0.135E+04 0.581E+02 0.799E-14 -.134E+04 0.128E+01 0.000E+00 -.252E+01 0.428E-03 -.209E-12 -.103E-02 -.512E+01 -.470E+02 0.135E+04 0.624E+01 0.475E+02 -.135E+04 -.104E+01 -.408E+00 -.305E+01 -.257E-03 0.175E-02 -.239E-02 -.512E+01 0.470E+02 0.135E+04 0.624E+01 -.475E+02 -.135E+04 -.104E+01 0.408E+00 -.305E+01 -.257E-03 -.175E-02 -.239E-02 -.571E+01 0.215E+02 0.231E+03 0.538E+01 -.208E+02 -.230E+03 0.343E+00 -.653E+00 -.110E+01 -.363E-04 -.616E-03 -.295E-03 -.571E+01 -.215E+02 0.231E+03 0.538E+01 0.208E+02 -.230E+03 0.343E+00 0.653E+00 -.110E+01 -.363E-04 0.616E-03 -.295E-03 -.134E+02 0.641E+01 -.129E+03 0.133E+02 -.581E+01 0.131E+03 0.463E-01 -.596E+00 -.196E+01 0.308E-03 0.922E-04 0.126E-03 -.134E+02 -.641E+01 -.129E+03 0.133E+02 0.581E+01 0.131E+03 0.463E-01 0.596E+00 -.196E+01 0.308E-03 -.922E-04 0.126E-03 0.105E+02 0.126E-12 -.153E+03 -.108E+02 -.766E-14 0.155E+03 0.289E+00 0.000E+00 -.148E+01 -.774E-03 -.382E-12 0.274E-04 0.493E+01 -.422E-12 -.137E+03 -.467E+01 -.839E-14 0.138E+03 -.261E+00 0.000E+00 -.127E+01 -.608E-04 0.886E-13 -.433E-04 -.711E+00 0.181E+02 -.152E+03 0.414E+00 -.181E+02 0.154E+03 0.281E+00 -.590E-01 -.188E+01 -.447E-03 0.592E-03 -.197E-03 -.711E+00 -.181E+02 -.152E+03 0.414E+00 0.181E+02 0.154E+03 0.281E+00 0.590E-01 -.188E+01 -.447E-03 -.592E-03 -.197E-03 0.559E+01 0.267E+02 0.790E+02 -.583E+01 -.287E+02 -.750E+02 0.255E+00 0.203E+01 -.414E+01 -.247E-02 -.805E-03 0.162E-02 0.559E+01 -.267E+02 0.790E+02 -.583E+01 0.287E+02 -.750E+02 0.255E+00 -.203E+01 -.414E+01 -.247E-02 0.805E-03 0.162E-02 -.214E+01 0.126E+02 0.106E+03 0.349E+01 -.131E+02 -.105E+03 -.133E+01 0.584E+00 -.555E+00 0.149E-02 0.158E-02 -.801E-03 -.214E+01 -.126E+02 0.106E+03 0.349E+01 0.131E+02 -.105E+03 -.133E+01 -.584E+00 -.555E+00 0.149E-02 -.158E-02 -.801E-03 0.219E+02 0.426E+02 -.860E+03 -.201E+02 -.431E+02 0.867E+03 -.178E+01 0.505E+00 -.688E+01 -.718E-03 0.642E-03 0.888E-03 0.219E+02 -.426E+02 -.860E+03 -.201E+02 0.431E+02 0.867E+03 -.178E+01 -.505E+00 -.688E+01 -.718E-03 -.642E-03 0.888E-03 -.678E+01 0.153E+02 -.847E+03 0.757E+01 -.140E+02 0.855E+03 -.826E+00 -.131E+01 -.769E+01 0.655E-03 0.164E-02 -.110E-02 -.678E+01 -.153E+02 -.847E+03 0.757E+01 0.140E+02 0.855E+03 -.826E+00 0.131E+01 -.769E+01 0.655E-03 -.164E-02 -.110E-02 0.126E+02 -.447E-12 0.864E+03 -.125E+02 0.251E-13 -.864E+03 -.158E+00 0.000E+00 0.120E+00 -.310E-03 -.320E-13 -.174E-02 -.669E+02 -.305E-11 0.289E+03 0.671E+02 -.163E-13 -.288E+03 -.183E+00 0.000E+00 -.783E+00 0.636E-03 0.122E-11 -.241E-03 -.483E+02 -.545E+02 0.622E+03 0.488E+02 0.548E+02 -.621E+03 -.337E+00 -.241E+00 -.691E+00 0.101E-02 0.368E-03 0.738E-03 -.483E+02 0.545E+02 0.622E+03 0.488E+02 -.548E+02 -.621E+03 -.337E+00 0.241E+00 -.691E+00 0.101E-02 -.368E-03 0.738E-03 0.138E+02 -.108E-11 0.100E+04 -.132E+02 -.204E-13 -.100E+04 -.601E+00 0.000E+00 0.566E+00 -.121E-02 0.197E-12 0.641E-03 0.272E+02 0.469E-12 0.110E+04 -.277E+02 0.712E-14 -.110E+04 0.564E+00 0.000E+00 0.619E+00 0.168E-03 -.306E-12 -.924E-03 0.478E+02 -.348E+02 0.110E+04 -.484E+02 0.352E+02 -.110E+04 0.520E+00 -.392E+00 0.102E+01 0.329E-03 0.440E-03 -.123E-02 0.478E+02 0.348E+02 0.110E+04 -.484E+02 -.352E+02 -.110E+04 0.520E+00 0.392E+00 0.102E+01 0.329E-03 -.440E-03 -.123E-02 -.138E+03 -.146E+03 -.144E+03 0.163E+03 0.175E+03 0.162E+03 -.253E+02 -.293E+02 -.181E+02 0.208E-02 0.344E-02 0.156E-02 -.138E+03 0.146E+03 -.144E+03 0.163E+03 -.175E+03 0.162E+03 -.253E+02 0.293E+02 -.181E+02 0.208E-02 -.344E-02 0.156E-02 -.128E+03 0.247E+03 -.270E+02 0.155E+03 -.283E+03 0.328E+02 -.270E+02 0.360E+02 -.583E+01 -.267E-04 -.151E-02 0.803E-03 -.128E+03 -.247E+03 -.270E+02 0.155E+03 0.283E+03 0.328E+02 -.270E+02 -.360E+02 -.583E+01 -.267E-04 0.151E-02 0.803E-03 0.236E+03 0.611E+02 -.131E+03 -.279E+03 -.675E+02 0.147E+03 0.426E+02 0.636E+01 -.162E+02 -.210E-02 0.582E-03 0.772E-03 0.236E+03 -.611E+02 -.131E+03 -.279E+03 0.675E+02 0.147E+03 0.426E+02 -.636E+01 -.162E+02 -.210E-02 -.582E-03 0.772E-03 -.918E+02 -.199E+03 -.852E+02 0.106E+03 0.237E+03 0.968E+02 -.143E+02 -.380E+02 -.116E+02 -.204E-02 -.239E-03 0.952E-03 -.918E+02 0.199E+03 -.852E+02 0.106E+03 -.237E+03 0.968E+02 -.143E+02 0.380E+02 -.116E+02 -.204E-02 0.239E-03 0.952E-03 -.646E+02 0.215E+03 -.675E+02 0.729E+02 -.255E+03 0.793E+02 -.830E+01 0.398E+02 -.119E+02 0.389E-03 -.142E-02 0.385E-03 -.646E+02 -.215E+03 -.675E+02 0.729E+02 0.255E+03 0.793E+02 -.830E+01 -.398E+02 -.119E+02 0.389E-03 0.142E-02 0.385E-03 0.203E+03 -.317E+02 0.101E+02 -.240E+03 0.429E+02 -.315E+01 0.376E+02 -.112E+02 -.697E+01 -.381E-03 0.342E-03 0.270E-03 0.203E+03 0.317E+02 0.101E+02 -.240E+03 -.429E+02 -.315E+01 0.376E+02 0.112E+02 -.697E+01 -.381E-03 -.342E-03 0.270E-03 0.158E+02 -.201E+02 0.612E+03 -.213E+02 0.307E+02 -.644E+03 0.544E+01 -.105E+02 0.328E+02 -.150E-02 -.819E-03 0.911E-03 0.158E+02 0.201E+02 0.612E+03 -.213E+02 -.307E+02 -.644E+03 0.544E+01 0.105E+02 0.328E+02 -.150E-02 0.819E-03 0.911E-03 -.670E+02 0.189E+02 0.651E+03 0.749E+02 -.180E+02 -.692E+03 -.780E+01 -.929E+00 0.412E+02 0.747E-03 0.321E-03 -.221E-02 -.670E+02 -.189E+02 0.651E+03 0.749E+02 0.180E+02 -.692E+03 -.780E+01 0.929E+00 0.412E+02 0.747E-03 -.321E-03 -.221E-02 0.131E+03 0.235E-11 -.164E+03 -.944E+02 0.196E-13 0.180E+03 -.362E+02 0.000E+00 -.161E+02 -.136E-02 0.654E-12 0.101E-02 -.373E+02 0.458E+02 0.626E+03 0.594E+02 -.280E+02 -.632E+03 -.221E+02 -.177E+02 0.555E+01 0.593E-03 -.156E-02 -.108E-02 -.373E+02 -.458E+02 0.626E+03 0.594E+02 0.280E+02 -.632E+03 -.221E+02 0.177E+02 0.555E+01 0.593E-03 0.156E-02 -.108E-02 -.186E+03 -.113E+03 -.221E+03 0.208E+03 0.110E+03 0.258E+03 -.220E+02 0.272E+01 -.369E+02 0.170E-02 0.914E-03 0.159E-02 -.186E+03 0.113E+03 -.221E+03 0.208E+03 -.110E+03 0.258E+03 -.220E+02 -.272E+01 -.369E+02 0.170E-02 -.914E-03 0.159E-02 -.231E+02 0.156E+03 -.302E+03 -.492E+01 -.149E+03 0.328E+03 0.281E+02 -.786E+01 -.260E+02 0.100E-02 0.418E-03 0.405E-03 -.231E+02 -.156E+03 -.302E+03 -.492E+01 0.149E+03 0.328E+03 0.281E+02 0.786E+01 -.260E+02 0.100E-02 -.418E-03 0.405E-03 0.479E+02 0.672E+02 0.542E+03 -.577E+02 -.423E+02 -.558E+03 0.975E+01 -.249E+02 0.161E+02 -.615E-03 -.171E-02 -.142E-02 0.479E+02 -.672E+02 0.542E+03 -.577E+02 0.423E+02 -.558E+03 0.975E+01 0.249E+02 0.161E+02 -.615E-03 0.171E-02 -.142E-02 0.737E+02 -.250E+03 -.651E+03 -.842E+02 0.285E+03 0.640E+03 0.105E+02 -.347E+02 0.114E+02 0.200E-02 0.804E-03 -.591E-03 0.737E+02 0.250E+03 -.651E+03 -.842E+02 -.285E+03 0.640E+03 0.105E+02 0.347E+02 0.114E+02 0.200E-02 -.804E-03 -.591E-03 0.133E+03 0.288E+03 -.748E+03 -.149E+03 -.321E+03 0.741E+03 0.161E+02 0.335E+02 0.632E+01 -.728E-03 0.248E-02 0.785E-04 0.133E+03 -.288E+03 -.748E+03 -.149E+03 0.321E+03 0.741E+03 0.161E+02 -.335E+02 0.632E+01 -.728E-03 -.248E-02 0.785E-04 -.261E+03 0.206E+02 -.651E+03 0.297E+03 -.155E+02 0.637E+03 -.361E+02 -.513E+01 0.137E+02 -.577E-03 0.878E-03 0.839E-03 -.261E+03 -.206E+02 -.651E+03 0.297E+03 0.155E+02 0.637E+03 -.361E+02 0.513E+01 0.137E+02 -.577E-03 -.878E-03 0.839E-03 0.183E+03 -.198E+03 -.725E+03 -.204E+03 0.226E+03 0.717E+03 0.208E+02 -.280E+02 0.816E+01 -.157E-02 -.121E-02 0.887E-04 0.183E+03 0.198E+03 -.725E+03 -.204E+03 -.226E+03 0.717E+03 0.208E+02 0.280E+02 0.816E+01 -.157E-02 0.121E-02 0.887E-04 0.135E+03 0.220E+03 -.661E+03 -.152E+03 -.247E+03 0.650E+03 0.171E+02 0.264E+02 0.111E+02 -.383E-03 0.586E-03 -.604E-03 0.135E+03 -.220E+03 -.661E+03 -.152E+03 0.247E+03 0.650E+03 0.171E+02 -.264E+02 0.111E+02 -.383E-03 -.586E-03 -.604E-03 -.280E+03 0.526E+02 -.747E+03 0.320E+03 -.598E+02 0.742E+03 -.399E+02 0.725E+01 0.528E+01 -.213E-03 0.194E-02 -.130E-02 -.280E+03 -.526E+02 -.747E+03 0.320E+03 0.598E+02 0.742E+03 -.399E+02 -.725E+01 0.528E+01 -.213E-03 -.194E-02 -.130E-02 -.133E+01 0.479E+02 -.125E+04 0.605E+01 -.469E+02 0.131E+04 -.472E+01 -.100E+01 -.531E+02 -.906E-03 0.784E-03 -.965E-03 -.133E+01 -.479E+02 -.125E+04 0.605E+01 0.469E+02 0.131E+04 -.472E+01 0.100E+01 -.531E+02 -.906E-03 -.784E-03 -.965E-03 0.323E+02 0.219E+02 -.125E+04 -.394E+02 -.231E+02 0.130E+04 0.707E+01 0.121E+01 -.536E+02 -.644E-03 0.866E-03 0.164E-03 0.323E+02 -.219E+02 -.125E+04 -.394E+02 0.231E+02 0.130E+04 0.707E+01 -.121E+01 -.536E+02 -.644E-03 -.866E-03 0.164E-03 -.130E+03 -.435E-11 -.602E+03 0.989E+02 0.857E-14 0.584E+03 0.312E+02 0.000E+00 0.185E+02 0.490E-03 0.304E-12 -.441E-02 0.139E+03 0.283E-12 -.260E+03 -.104E+03 0.161E-13 0.269E+03 -.355E+02 0.000E+00 -.864E+01 -.263E-02 -.647E-12 0.143E-02 -.143E+03 -.181E-11 -.571E+03 0.113E+03 -.582E-14 0.560E+03 0.308E+02 0.000E+00 0.102E+02 0.180E-03 -.109E-11 0.474E-03 -.244E+01 -.665E+02 0.901E+03 -.582E+01 0.989E+02 -.907E+03 0.827E+01 -.324E+02 0.552E+01 -.833E-04 0.150E-02 -.123E-02 -.244E+01 0.665E+02 0.901E+03 -.582E+01 -.989E+02 -.907E+03 0.827E+01 0.324E+02 0.552E+01 -.833E-04 -.150E-02 -.123E-02 0.125E+03 -.128E+03 -.574E+03 -.124E+03 0.127E+03 0.536E+03 -.341E+00 0.842E+00 0.383E+02 -.433E-03 0.173E-02 -.210E-02 0.125E+03 0.128E+03 -.574E+03 -.124E+03 -.127E+03 0.536E+03 -.341E+00 -.842E+00 0.383E+02 -.433E-03 -.173E-02 -.210E-02 0.101E+03 0.168E+03 -.538E+03 -.108E+03 -.170E+03 0.503E+03 0.706E+01 0.117E+01 0.356E+02 0.527E-03 -.501E-03 0.126E-03 0.101E+03 -.168E+03 -.538E+03 -.108E+03 0.170E+03 0.503E+03 0.706E+01 -.117E+01 0.356E+02 0.527E-03 0.501E-03 0.126E-03 0.138E+02 0.405E+01 0.866E+03 0.725E+01 0.567E+01 -.842E+03 -.211E+02 -.971E+01 -.238E+02 -.758E-03 0.216E-02 -.582E-03 0.138E+02 -.405E+01 0.866E+03 0.725E+01 -.567E+01 -.842E+03 -.211E+02 0.971E+01 -.238E+02 -.758E-03 -.216E-02 -.582E-03 0.628E+02 -.255E-12 0.277E+03 -.398E+02 0.400E-14 -.245E+03 -.230E+02 0.000E+00 -.322E+02 -.204E-02 -.287E-12 0.254E-02 -.133E+03 0.191E-11 -.943E+03 0.136E+03 -.414E-14 0.903E+03 -.325E+01 0.000E+00 0.399E+02 -.473E-02 -.852E-12 -.260E-03 0.407E+02 0.188E-12 0.888E+02 -.424E+02 0.434E-14 -.971E+02 0.170E+01 0.000E+00 0.832E+01 -.220E-03 0.694E-13 -.688E-04 0.909E+02 0.232E-12 -.893E+02 -.981E+02 0.534E-14 0.938E+02 0.717E+01 0.000E+00 -.452E+01 0.234E-04 0.155E-12 -.278E-03 0.536E+02 0.102E+02 0.150E+03 -.594E+02 -.104E+02 -.153E+03 0.580E+01 0.179E+00 0.380E+01 0.126E-03 -.188E-03 -.132E-03 0.536E+02 -.102E+02 0.150E+03 -.594E+02 0.104E+02 -.153E+03 0.580E+01 -.179E+00 0.380E+01 0.126E-03 0.188E-03 -.132E-03 -.156E+01 0.536E+02 0.305E+02 0.139E+01 -.589E+02 -.252E+02 0.145E+00 0.528E+01 -.520E+01 0.643E-04 -.122E-03 -.182E-03 -.156E+01 -.536E+02 0.305E+02 0.139E+01 0.589E+02 -.252E+02 0.145E+00 -.528E+01 -.520E+01 0.643E-04 0.122E-03 -.182E-03 -.425E+02 -.717E+01 0.731E+02 0.454E+02 0.556E+01 -.807E+02 -.284E+01 0.165E+01 0.755E+01 0.503E-03 0.922E-04 0.596E-04 -.425E+02 0.717E+01 0.731E+02 0.454E+02 -.556E+01 -.807E+02 -.284E+01 -.165E+01 0.755E+01 0.503E-03 -.922E-04 0.596E-04 0.199E+02 -.449E+02 -.174E+02 -.269E+02 0.483E+02 0.168E+02 0.703E+01 -.342E+01 0.573E+00 0.252E-03 0.665E-04 0.121E-03 0.199E+02 0.449E+02 -.174E+02 -.269E+02 -.483E+02 0.168E+02 0.703E+01 0.342E+01 0.573E+00 0.252E-03 -.665E-04 0.121E-03 -.651E+02 0.262E+02 -.621E+02 0.730E+02 -.251E+02 0.637E+02 -.788E+01 -.113E+01 -.159E+01 -.332E-03 -.145E-03 -.271E-03 -.651E+02 -.262E+02 -.621E+02 0.730E+02 0.251E+02 0.637E+02 -.788E+01 0.113E+01 -.159E+01 -.332E-03 0.145E-03 -.271E-03 -.345E+01 0.527E+02 0.520E+02 0.254E+01 -.567E+02 -.592E+02 0.951E+00 0.397E+01 0.720E+01 0.994E-05 -.411E-05 -.653E-04 -.345E+01 -.527E+02 0.520E+02 0.254E+01 0.567E+02 -.592E+02 0.951E+00 -.397E+01 0.720E+01 0.994E-05 0.411E-05 -.653E-04 0.919E+01 0.885E+02 0.980E+02 -.931E+01 -.965E+02 -.993E+02 0.135E+00 0.787E+01 0.132E+01 -.108E-03 -.709E-04 -.190E-03 0.919E+01 -.885E+02 0.980E+02 -.931E+01 0.965E+02 -.993E+02 0.135E+00 -.787E+01 0.132E+01 -.108E-03 0.709E-04 -.190E-03 -.150E+02 0.291E+01 0.136E+02 0.185E+02 -.176E+01 -.756E+01 -.346E+01 -.118E+01 -.603E+01 -.906E-04 -.261E-03 -.234E-03 -.150E+02 -.291E+01 0.136E+02 0.185E+02 0.176E+01 -.756E+01 -.346E+01 0.118E+01 -.603E+01 -.906E-04 0.261E-03 -.234E-03 -.348E+02 -.761E-13 -.220E+03 0.355E+02 0.249E-14 0.228E+03 -.722E+00 0.000E+00 -.851E+01 -.441E-04 0.819E-13 0.157E-04 -.951E+02 -.854E-13 -.583E+02 0.103E+03 0.469E-14 0.548E+02 -.780E+01 0.000E+00 0.352E+01 -.122E-03 0.131E-12 -.190E-03 0.441E+02 0.566E-13 0.531E+02 -.469E+02 -.605E-14 -.607E+02 0.272E+01 0.000E+00 0.764E+01 -.246E-03 -.658E-13 0.585E-03 -.395E+02 -.282E-12 -.179E+03 0.406E+02 -.611E-15 0.186E+03 -.105E+01 0.000E+00 -.698E+01 0.713E-04 -.191E-12 -.265E-03 0.935E+02 -.432E-12 -.115E+03 -.100E+03 0.265E-14 0.120E+03 0.667E+01 0.000E+00 -.520E+01 -.107E-03 -.763E-13 -.153E-04 -.105E+03 -.584E-13 -.518E+02 0.112E+03 -.229E-14 0.481E+02 -.762E+01 0.000E+00 0.376E+01 0.239E-03 -.621E-13 0.527E-04 -.508E+02 0.219E+02 0.969E+02 0.560E+02 -.243E+02 -.931E+02 -.511E+01 0.236E+01 -.380E+01 0.706E-04 0.186E-03 -.202E-03 -.508E+02 -.219E+02 0.969E+02 0.560E+02 0.243E+02 -.931E+02 -.511E+01 -.236E+01 -.380E+01 0.706E-04 -.186E-03 -.202E-03 0.197E+02 0.487E+02 0.193E+03 -.218E+02 -.548E+02 -.198E+03 0.210E+01 0.610E+01 0.402E+01 0.532E-04 0.184E-03 -.217E-03 0.197E+02 -.487E+02 0.193E+03 -.218E+02 0.548E+02 -.198E+03 0.210E+01 -.610E+01 0.402E+01 0.532E-04 -.184E-03 -.217E-03 0.627E+02 -.186E+02 -.167E+03 -.694E+02 0.168E+02 0.172E+03 0.663E+01 0.185E+01 -.448E+01 0.265E-03 0.319E-03 -.286E-03 0.627E+02 0.186E+02 -.167E+03 -.694E+02 -.168E+02 0.172E+03 0.663E+01 -.185E+01 -.448E+01 0.265E-03 -.319E-03 -.286E-03 -.976E+01 -.459E+02 -.162E+03 0.155E+02 0.493E+02 0.166E+03 -.578E+01 -.336E+01 -.378E+01 -.550E-03 0.143E-03 -.357E-03 -.976E+01 0.459E+02 -.162E+03 0.155E+02 -.493E+02 0.166E+03 -.578E+01 0.336E+01 -.378E+01 -.550E-03 -.143E-03 -.357E-03 0.454E+02 0.163E+02 -.188E+03 -.501E+02 -.137E+02 0.194E+03 0.468E+01 -.264E+01 -.616E+01 -.426E-04 -.197E-04 0.324E-04 0.454E+02 -.163E+02 -.188E+03 -.501E+02 0.137E+02 0.194E+03 0.468E+01 0.264E+01 -.616E+01 -.426E-04 0.197E-04 0.324E-04 -.116E+02 0.504E+02 -.134E+03 0.172E+02 -.535E+02 0.137E+03 -.561E+01 0.318E+01 -.230E+01 0.139E-03 -.637E-04 0.284E-04 -.116E+02 -.504E+02 -.134E+03 0.172E+02 0.535E+02 0.137E+03 -.561E+01 -.318E+01 -.230E+01 0.139E-03 0.637E-04 0.284E-04 0.176E+02 0.692E+02 0.167E+03 -.189E+02 -.768E+02 -.169E+03 0.128E+01 0.755E+01 0.165E+01 -.855E-04 0.210E-04 -.148E-03 0.176E+02 -.692E+02 0.167E+03 -.189E+02 0.768E+02 -.169E+03 0.128E+01 -.755E+01 0.165E+01 -.855E-04 -.210E-04 -.148E-03 0.458E+02 -.373E+02 0.198E+03 -.502E+02 0.422E+02 -.203E+03 0.442E+01 -.488E+01 0.437E+01 -.447E-04 0.309E-03 -.163E-03 0.458E+02 0.373E+02 0.198E+03 -.502E+02 -.422E+02 -.203E+03 0.442E+01 0.488E+01 0.437E+01 -.447E-04 -.309E-03 -.163E-03 -.169E+02 0.351E-12 0.146E+03 0.197E+02 0.433E-14 -.153E+03 -.279E+01 0.000E+00 0.679E+01 -.936E-04 -.306E-13 0.861E-04 0.629E+02 -.559E-12 -.207E+03 -.704E+02 -.350E-14 0.211E+03 0.745E+01 0.000E+00 -.412E+01 -.394E-04 -.116E-12 -.216E-04 0.851E+02 -.443E-12 0.525E+02 -.934E+02 -.166E-15 -.531E+02 0.822E+01 0.000E+00 0.568E+00 0.881E-04 -.673E-14 0.349E-03 -.822E+02 0.393E-12 -.207E+03 0.888E+02 -.123E-14 0.213E+03 -.653E+01 0.000E+00 -.549E+01 0.487E-03 -.909E-13 0.147E-03 ----------------------------------------------------------------------------------------------- 0.657E+02 0.234E-10 0.133E+03 0.284E-13 0.340E-12 -.674E-11 -.658E+02 0.000E+00 -.133E+03 -.187E-01 -.364E-11 -.156E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.93293 8.02780 1.58158 0.002204 0.000000 -0.008271 4.45410 8.02780 4.09872 -0.000714 0.000000 0.002004 5.59306 13.18961 4.55000 0.000624 0.003202 0.003709 5.59306 2.86599 4.55000 0.000624 -0.003202 0.003709 0.03697 0.00000 4.20158 -0.005819 0.000000 0.000623 3.42090 0.00000 1.33913 -0.000799 0.000000 0.001246 2.87718 4.95570 2.19223 -0.003653 -0.002706 -0.006269 2.87718 11.09990 2.19223 -0.003653 0.002706 -0.006269 8.88147 12.18741 3.26376 -0.003288 0.000945 -0.000647 8.88147 3.86819 3.26376 -0.003288 -0.000945 -0.000647 1.39486 12.18372 7.97665 -0.010036 0.002936 -0.007848 1.39486 3.87188 7.97665 -0.010036 -0.002936 -0.007848 8.40033 0.00000 8.23251 -0.018329 0.000000 0.009920 3.46831 8.02780 7.99221 0.001472 0.000000 0.011933 6.14974 11.80976 8.21320 -0.005821 -0.000835 0.002919 6.14974 4.24584 8.21320 -0.005821 0.000835 0.002919 8.52683 13.36068 6.15420 0.001084 0.000251 -0.003279 8.52683 2.69492 6.15420 0.001084 -0.000251 -0.003279 3.78751 10.75481 5.95717 0.001044 -0.003418 -0.003041 3.78751 5.30079 5.95717 0.001044 0.003418 -0.003041 8.52327 13.27844 9.89483 0.004113 0.011169 -0.019513 8.52327 2.77716 9.89483 0.004113 -0.011169 -0.019513 3.55640 10.75970 9.82315 0.000711 -0.013917 -0.003593 3.55640 5.29590 9.82315 0.000711 0.013917 -0.003593 1.37215 8.02780 2.80033 0.003874 0.000000 -0.004065 7.54355 8.02780 4.89540 0.000864 0.000000 -0.002200 2.77535 14.11847 3.69147 -0.001677 0.001898 0.001307 2.77535 1.93713 3.69147 -0.001677 -0.001898 0.001307 6.45696 0.00000 1.98530 -0.002680 0.000000 0.005154 0.41785 0.00000 1.02109 0.000797 0.000000 -0.000542 5.69332 5.70281 1.18503 -0.000052 0.002689 -0.002660 5.69332 10.35279 1.18503 -0.000052 -0.002689 -0.002660 4.73771 11.68517 6.60755 -0.037095 -0.038612 -0.043214 4.73771 4.37043 6.60755 -0.037095 0.038612 -0.043214 9.48455 12.28064 6.43695 -0.002405 0.003507 -0.001183 9.48455 3.77496 6.43695 -0.002405 -0.003507 -0.001183 7.18477 13.06974 6.66097 0.000672 -0.005153 0.002499 7.18477 2.98586 6.66097 0.000672 0.005153 0.002499 9.03919 14.68381 6.60881 -0.003492 0.002852 0.009112 9.03919 1.37179 6.60881 -0.003492 -0.002852 0.009112 3.98975 9.36562 6.42758 -0.009478 0.034860 -0.029170 3.98975 6.68998 6.42758 -0.009478 -0.034860 -0.029170 2.37132 11.20535 6.20544 0.046846 0.000414 0.006136 2.37132 4.85025 6.20544 0.046846 -0.000414 0.006136 8.41406 13.49190 4.62612 0.010273 -0.004010 0.005713 8.41406 2.56370 4.62612 0.010273 0.004010 0.005713 4.03345 10.77680 4.47614 0.008540 0.000712 0.041141 4.03345 5.27880 4.47614 0.008540 -0.000712 0.041141 1.51178 8.02780 7.10204 -0.012215 0.000000 -0.001744 7.79250 10.51226 3.21915 0.034863 0.016192 0.002166 7.79250 5.54334 3.21915 0.034863 -0.016192 0.002166 2.09299 14.01469 7.10123 0.007117 0.008729 0.000480 2.09299 2.04091 7.10123 0.007117 -0.008729 0.000480 7.28117 10.14417 7.48249 0.002904 0.005428 0.005229 7.28117 5.91143 7.48249 0.002904 -0.005428 0.005229 0.80641 10.99771 4.01123 -0.015925 0.014217 -0.022605 0.80641 5.05789 4.01123 -0.015925 -0.014217 -0.022605 2.95596 11.99299 9.18146 -0.006955 0.007851 -0.006691 2.95596 4.06261 9.18146 -0.006955 -0.007851 -0.006691 7.74569 12.06702 9.42213 -0.006224 -0.017203 0.009760 7.74569 3.98858 9.42213 -0.006224 0.017203 0.009760 0.23967 13.24329 9.19399 0.023498 0.004536 -0.002571 0.23967 2.81231 9.19399 0.023498 -0.004536 -0.002571 7.77297 14.50599 9.38002 -0.007914 0.018848 -0.008406 7.77297 1.54961 9.38002 -0.007914 -0.018848 -0.008406 2.84102 9.56756 9.15564 0.002363 0.005196 -0.008330 2.84102 6.48804 9.15564 0.002363 -0.005196 -0.008330 4.99023 10.71534 9.41876 0.011445 -0.006707 0.004703 4.99023 5.34026 9.41876 0.011445 0.006707 0.004703 8.64967 13.31565 11.32808 0.000239 -0.003932 0.029773 8.64967 2.73995 11.32808 0.000239 0.003932 0.029773 3.36703 10.72772 11.24681 0.003264 0.009508 0.008096 3.36703 5.32788 11.24681 0.003264 -0.009508 0.008096 5.35563 8.02780 8.73990 -0.021156 0.000000 -0.031481 6.51918 0.00000 7.33345 -0.011964 0.000000 -0.003269 0.75140 0.00000 8.81566 -0.004355 0.000000 -0.014912 0.59690 2.95606 2.00594 -0.016121 0.024384 -0.009005 0.59690 13.09954 2.00594 -0.016121 -0.024384 -0.009005 5.28174 13.63982 8.74342 0.003500 -0.004160 -0.003718 5.28174 2.41578 8.74342 0.003500 0.004160 -0.003718 0.41069 10.38509 8.60654 0.009809 0.002817 0.001730 0.41069 5.67051 8.60654 0.009809 -0.002817 0.001730 7.30188 3.10614 2.05608 0.002044 0.001018 0.001405 7.30188 12.94946 2.05608 0.002044 -0.001018 0.001405 5.35590 0.00000 4.81133 -0.002104 0.000000 0.001704 1.01717 0.00000 11.39445 -0.017190 0.000000 -0.043157 1.29465 8.02780 6.15763 -0.005270 0.000000 0.011243 0.67550 8.02780 7.59722 -0.004870 0.000000 0.005668 6.94654 10.46891 2.67106 -0.025290 -0.006350 -0.021262 6.94654 5.58669 2.67106 -0.025290 0.006350 -0.021262 7.75712 9.79321 3.90961 -0.002878 -0.021919 0.007768 7.75712 6.26239 3.90961 -0.002878 0.021919 0.007768 2.40540 13.82712 6.19414 -0.000079 0.001644 0.000570 2.40540 2.22848 6.19414 -0.000079 -0.001644 0.000570 1.20655 14.44142 6.99298 -0.009431 -0.006590 0.004124 1.20655 1.61418 6.99298 -0.009431 0.006590 0.004124 8.24302 10.27016 7.64861 0.008079 -0.011441 0.012783 8.24302 5.78544 7.64861 0.008079 0.011441 0.012783 7.19217 9.68244 6.62816 0.011105 -0.004153 -0.000100 7.19217 6.37316 6.62816 0.011105 0.004153 -0.000100 0.79543 10.02498 3.85736 0.001192 -0.017844 -0.003329 0.79543 6.03062 3.85736 0.001192 0.017844 -0.003329 1.31294 11.14468 4.87585 0.012867 0.002921 0.018417 1.31294 4.91092 4.87585 0.012867 -0.002921 0.018417 5.45912 8.02780 9.70515 0.007280 0.000000 0.014214 6.24483 8.02780 8.35636 0.013484 0.000000 -0.012233 6.17437 0.00000 6.41566 0.005972 0.000000 0.003387 0.91732 0.00000 9.80989 -0.004628 0.000000 0.005792 5.74127 0.00000 7.91582 0.009485 0.000000 0.001500 1.62155 0.00000 8.39097 0.006059 0.000000 0.009098 1.35675 2.59643 2.57153 0.013549 -0.008835 0.013268 1.35675 13.45917 2.57153 0.013549 0.008835 0.013268 0.32500 2.14779 1.48953 -0.004897 -0.012062 -0.001766 0.32500 13.90781 1.48953 -0.004897 0.012062 -0.001766 4.50822 13.42912 9.30821 0.004369 -0.000139 -0.010289 4.50822 2.62648 9.30821 0.004369 0.000139 -0.010289 6.01394 14.06974 9.26151 -0.006424 -0.000177 -0.002175 6.01394 1.98586 9.26151 -0.006424 0.000177 -0.002175 9.46755 10.69519 9.36276 0.007119 0.002036 0.012194 9.46755 5.36041 9.36276 0.007119 -0.002036 0.012194 1.24052 9.92327 8.96738 0.006594 -0.000662 0.002684 1.24052 6.13233 8.96738 0.006594 0.000662 0.002684 7.12503 2.15817 1.83155 -0.002919 0.001334 0.001882 7.12503 13.89743 1.83155 -0.002919 -0.001334 0.001882 6.74043 3.69851 1.50035 -0.002965 0.004582 0.003286 6.74043 12.35709 1.50035 -0.002965 -0.004582 0.003286 5.71014 0.00000 3.87711 -0.004487 0.000000 -0.001084 0.18205 0.00000 11.88970 -0.046206 0.000000 0.021355 4.38242 0.00000 4.72212 -0.004368 0.000000 0.000057 1.74291 0.00000 12.03435 0.006050 0.000000 0.033678 ----------------------------------------------------------------------------------- total drift: -0.043891 0.000000 0.020124 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4597338675 eV energy without entropy= -680.4597338675 energy(sigma->0) = -680.45973387 d Force = 0.7408233E-03[ 0.534E-03, 0.948E-03] d Energy = 0.7433110E-03-0.249E-05 d Force = 0.1584737E+01[ 0.159E+01, 0.158E+01] d Ewald = 0.1584737E+01-0.771E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1095716E-02 (-0.1074739E+00) number of electron 559.9999989 magnetization augmentation part 34.9585863 magnetization free energy = -0.670922725962E+03 energy without entropy= -0.670922725962E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2211581E-02 (-0.2598400E-02) number of electron 559.9999989 magnetization augmentation part 34.9599677 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9392 0.9392 free energy = -0.670924937543E+03 energy without entropy= -0.670924937543E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1713294E-03 (-0.7187606E-04) number of electron 559.9999989 magnetization augmentation part 34.9586813 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3410 1.0007 1.6813 free energy = -0.670924766213E+03 energy without entropy= -0.670924766213E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2004793E-04 (-0.5471969E-04) number of electron 559.9999989 magnetization augmentation part 34.9583219 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2978 1.9572 0.9682 0.9682 free energy = -0.670924746165E+03 energy without entropy= -0.670924746165E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.3799702E-05 (-0.1036408E-04) number of electron 559.9999989 magnetization augmentation part 34.9584800 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3190 2.3644 1.0378 1.0378 0.8361 free energy = -0.670924742366E+03 energy without entropy= -0.670924742366E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.2928777E-05 (-0.1688733E-05) number of electron 559.9999989 magnetization augmentation part 34.9584800 magnetization free energy = -0.670924745294E+03 energy without entropy= -0.670924745294E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1048 2 -39.8274 3 -39.5911 4 -39.5911 5 -39.9205 6 -40.5891 7 -40.5009 8 -40.5009 9 -44.2142 10 -44.2142 11 -42.3840 12 -42.3840 13 -42.3441 14 -42.3679 15 -42.3170 16 -42.3170 17 -99.0721 18 -99.0721 19 -98.7552 20 -98.7552 21 -97.1074 22 -97.1074 23 -97.1907 24 -97.1907 25 -98.1893 26 -98.3729 27 -98.1987 28 -98.1987 29 -98.1022 30 -97.5102 31 -98.1393 32 -98.1393 33 -78.3030 34 -78.3030 35 -78.5180 36 -78.5180 37 -78.5246 38 -78.5246 39 -78.6849 40 -78.6849 41 -78.2916 42 -78.2916 43 -78.4303 44 -78.4303 45 -78.9669 46 -78.9669 47 -78.2778 48 -78.2778 49 -79.3807 50 -80.3145 51 -80.3145 52 -78.9197 53 -78.9197 54 -79.0335 55 -79.0335 56 -80.0002 57 -80.0002 58 -77.0032 59 -77.0032 60 -76.8907 61 -76.8907 62 -76.8253 63 -76.8253 64 -76.9926 65 -76.9926 66 -77.1696 67 -77.1696 68 -76.9080 69 -76.9080 70 -76.2036 71 -76.2036 72 -76.2590 73 -76.2590 74 -78.5319 75 -78.6358 76 -77.9880 77 -80.2204 78 -80.2204 79 -78.1545 80 -78.1545 81 -78.5186 82 -78.5186 83 -80.3581 84 -80.3581 85 -79.5630 86 -77.9638 87 -43.4446 88 -43.2075 89 -43.3340 90 -43.3340 91 -43.5639 92 -43.5639 93 -42.7833 94 -42.7833 95 -42.4278 96 -42.4278 97 -42.4690 98 -42.4690 99 -42.9150 100 -42.9150 101 -43.6505 102 -43.6505 103 -42.6665 104 -42.6665 105 -42.3498 106 -42.5062 107 -42.3475 108 -40.8735 109 -42.5687 110 -42.2836 111 -43.2392 112 -43.2392 113 -43.4134 114 -43.4134 115 -41.7603 116 -41.7603 117 -41.4294 118 -41.4294 119 -42.1365 120 -42.1365 121 -41.3616 122 -41.3616 123 -43.6678 124 -43.6678 125 -43.7914 126 -43.7914 127 -42.8974 128 -41.7736 129 -43.4500 130 -42.0463 E-fermi : -2.6587 XC(G=0): -3.8731 alpha+bet : -3.0568 Fermi energy: -2.6587382175 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8055 2.00000 2 -33.3040 2.00000 3 -33.2236 2.00000 4 -33.2236 2.00000 5 -32.6366 2.00000 6 -32.5552 2.00000 7 -32.3338 2.00000 8 -32.3334 2.00000 9 -27.4990 2.00000 10 -27.4917 2.00000 11 -27.0942 2.00000 12 -27.0866 2.00000 13 -25.5513 2.00000 14 -25.5449 2.00000 15 -25.4660 2.00000 16 -25.4605 2.00000 17 -25.0026 2.00000 18 -25.0006 2.00000 19 -24.8039 2.00000 20 -24.8011 2.00000 21 -24.7634 2.00000 22 -24.7616 2.00000 23 -24.5246 2.00000 24 -24.5229 2.00000 25 -24.2374 2.00000 26 -24.1013 2.00000 27 -23.7437 2.00000 28 -23.7158 2.00000 29 -23.7121 2.00000 30 -23.6966 2.00000 31 -23.3928 2.00000 32 -23.3544 2.00000 33 -23.3392 2.00000 34 -23.2949 2.00000 35 -23.2913 2.00000 36 -23.2579 2.00000 37 -23.1872 2.00000 38 -23.1715 2.00000 39 -23.0828 2.00000 40 -23.0764 2.00000 41 -23.0241 2.00000 42 -22.9723 2.00000 43 -22.9109 2.00000 44 -22.8917 2.00000 45 -22.8651 2.00000 46 -22.7704 2.00000 47 -22.7696 2.00000 48 -22.7537 2.00000 49 -22.7521 2.00000 50 -22.4265 2.00000 51 -21.4721 2.00000 52 -21.4628 2.00000 53 -21.4042 2.00000 54 -21.3978 2.00000 55 -21.3453 2.00000 56 -21.3367 2.00000 57 -21.3180 2.00000 58 -21.2948 2.00000 59 -21.2758 2.00000 60 -21.2636 2.00000 61 -21.2596 2.00000 62 -21.2427 2.00000 63 -18.0077 2.00000 64 -17.9005 2.00000 65 -17.8321 2.00000 66 -17.7937 2.00000 67 -17.7781 2.00000 68 -17.6847 2.00000 69 -17.6698 2.00000 70 -17.3171 2.00000 71 -17.2469 2.00000 72 -17.1794 2.00000 73 -17.1557 2.00000 74 -16.8328 2.00000 75 -16.7873 2.00000 76 -16.7673 2.00000 77 -16.7418 2.00000 78 -16.7268 2.00000 79 -16.7180 2.00000 80 -16.6519 2.00000 81 -16.6503 2.00000 82 -16.5418 2.00000 83 -16.1634 2.00000 84 -16.1535 2.00000 85 -16.0912 2.00000 86 -16.0648 2.00000 87 -16.0552 2.00000 88 -16.0360 2.00000 89 -15.8954 2.00000 90 -15.8782 2.00000 91 -15.8572 2.00000 92 -15.8502 2.00000 93 -15.8367 2.00000 94 -15.8315 2.00000 95 -13.4694 2.00000 96 -13.3138 2.00000 97 -13.2047 2.00000 98 -13.1225 2.00000 99 -13.0075 2.00000 100 -12.8380 2.00000 101 -12.6664 2.00000 102 -12.5690 2.00000 103 -12.4226 2.00000 104 -12.3712 2.00000 105 -12.2466 2.00000 106 -12.2370 2.00000 107 -12.1680 2.00000 108 -12.0289 2.00000 109 -11.8476 2.00000 110 -11.8378 2.00000 111 -11.7255 2.00000 112 -11.6570 2.00000 113 -11.6497 2.00000 114 -11.5987 2.00000 115 -11.5425 2.00000 116 -11.3534 2.00000 117 -11.3107 2.00000 118 -11.1743 2.00000 119 -11.0869 2.00000 120 -11.0215 2.00000 121 -10.9583 2.00000 122 -10.9495 2.00000 123 -10.8845 2.00000 124 -10.8488 2.00000 125 -10.7533 2.00000 126 -10.7477 2.00000 127 -10.7062 2.00000 128 -10.6543 2.00000 129 -10.5978 2.00000 130 -10.5928 2.00000 131 -10.4969 2.00000 132 -10.4289 2.00000 133 -10.4000 2.00000 134 -10.2192 2.00000 135 -10.1832 2.00000 136 -10.1012 2.00000 137 -10.0863 2.00000 138 -10.0606 2.00000 139 -9.9692 2.00000 140 -9.9506 2.00000 141 -9.6951 2.00000 142 -9.6562 2.00000 143 -9.5242 2.00000 144 -9.4291 2.00000 145 -9.3669 2.00000 146 -9.3656 2.00000 147 -9.3566 2.00000 148 -9.2708 2.00000 149 -9.2264 2.00000 150 -8.9722 2.00000 151 -8.9601 2.00000 152 -8.8978 2.00000 153 -8.8838 2.00000 154 -8.6999 2.00000 155 -8.4067 2.00000 156 -8.3639 2.00000 157 -8.3524 2.00000 158 -8.3092 2.00000 159 -8.2200 2.00000 160 -8.1585 2.00000 161 -8.0394 2.00000 162 -8.0029 2.00000 163 -7.9643 2.00000 164 -7.8905 2.00000 165 -7.8861 2.00000 166 -7.8370 2.00000 167 -7.8066 2.00000 168 -7.7682 2.00000 169 -7.7329 2.00000 170 -7.6549 2.00000 171 -7.6485 2.00000 172 -7.5836 2.00000 173 -7.5039 2.00000 174 -7.4572 2.00000 175 -7.4510 2.00000 176 -7.3396 2.00000 177 -7.3311 2.00000 178 -7.2881 2.00000 179 -7.2881 2.00000 180 -7.2461 2.00000 181 -7.2179 2.00000 182 -7.2062 2.00000 183 -7.1750 2.00000 184 -7.1077 2.00000 185 -7.0790 2.00000 186 -7.0645 2.00000 187 -6.9947 2.00000 188 -6.9780 2.00000 189 -6.9308 2.00000 190 -6.9111 2.00000 191 -6.9039 2.00000 192 -6.8376 2.00000 193 -6.7633 2.00000 194 -6.7185 2.00000 195 -6.6960 2.00000 196 -6.6581 2.00000 197 -6.6216 2.00000 198 -6.5483 2.00000 199 -6.4440 2.00000 200 -6.4262 2.00000 201 -6.4165 2.00000 202 -6.3472 2.00000 203 -6.2348 2.00000 204 -6.2315 2.00000 205 -6.2108 2.00000 206 -6.1326 2.00000 207 -6.1256 2.00000 208 -6.0928 2.00000 209 -6.0805 2.00000 210 -6.0711 2.00000 211 -6.0521 2.00000 212 -6.0339 2.00000 213 -6.0271 2.00000 214 -6.0086 2.00000 215 -6.0066 2.00000 216 -5.9852 2.00000 217 -5.9607 2.00000 218 -5.9375 2.00000 219 -5.9296 2.00000 220 -5.8917 2.00000 221 -5.8871 2.00000 222 -5.8778 2.00000 223 -5.8280 2.00000 224 -5.8209 2.00000 225 -5.7939 2.00000 226 -5.7791 2.00000 227 -5.7729 2.00000 228 -5.7317 2.00000 229 -5.7118 2.00000 230 -5.6812 2.00000 231 -5.6539 2.00000 232 -5.6399 2.00000 233 -5.6302 2.00000 234 -5.5336 2.00000 235 -5.5031 2.00000 236 -5.4707 2.00000 237 -5.3947 2.00000 238 -5.3087 2.00000 239 -5.2851 2.00000 240 -5.2544 2.00000 241 -5.2010 2.00000 242 -5.1713 2.00000 243 -5.1459 2.00000 244 -5.1412 2.00000 245 -5.1291 2.00000 246 -5.0956 2.00000 247 -5.0914 2.00000 248 -5.0803 2.00000 249 -5.0559 2.00000 250 -5.0406 2.00000 251 -5.0187 2.00000 252 -5.0134 2.00000 253 -4.9920 2.00000 254 -4.9841 2.00000 255 -4.9607 2.00000 256 -4.9152 2.00000 257 -4.8848 2.00000 258 -4.8350 2.00000 259 -4.8090 2.00000 260 -4.8087 2.00000 261 -4.7887 2.00000 262 -4.7479 2.00000 263 -4.7349 2.00000 264 -4.7145 2.00000 265 -4.6858 2.00000 266 -4.5749 2.00000 267 -4.4745 2.00000 268 -4.3704 2.00000 269 -3.8811 2.00000 270 -3.7082 2.00000 271 -3.6043 2.00000 272 -3.4652 2.00000 273 -3.1202 2.00000 274 -3.0717 2.00000 275 -3.0678 2.00000 276 -3.0393 2.00000 277 -3.0333 2.00000 278 -2.9531 2.00000 279 -2.9215 2.00000 280 -2.9054 2.00000 281 -0.5691 0.00000 282 0.2153 0.00000 283 0.2517 0.00000 284 0.7001 0.00000 285 1.1243 0.00000 286 1.1679 0.00000 287 1.1958 0.00000 288 1.3512 0.00000 289 1.4591 0.00000 290 1.5514 0.00000 291 1.7161 0.00000 292 1.7523 0.00000 293 1.8104 0.00000 294 1.8542 0.00000 295 1.9667 0.00000 296 2.0345 0.00000 297 2.0807 0.00000 298 2.1817 0.00000 299 2.2304 0.00000 300 2.2477 0.00000 301 2.3374 0.00000 302 2.3800 0.00000 303 2.4369 0.00000 304 2.4652 0.00000 305 2.5704 0.00000 306 2.6321 0.00000 307 2.7003 0.00000 308 2.7764 0.00000 309 2.7908 0.00000 310 2.8070 0.00000 311 2.8484 0.00000 312 2.8652 0.00000 313 2.9035 0.00000 314 2.9634 0.00000 315 3.0456 0.00000 316 3.0543 0.00000 317 3.1346 0.00000 318 3.1604 0.00000 319 3.1700 0.00000 320 3.1995 0.00000 321 3.2838 0.00000 322 3.2852 0.00000 323 3.3351 0.00000 324 3.3729 0.00000 325 3.4248 0.00000 326 3.4249 0.00000 327 3.4947 0.00000 328 3.4978 0.00000 329 3.5568 0.00000 330 3.5601 0.00000 331 3.6130 0.00000 332 3.6630 0.00000 333 3.6658 0.00000 334 3.7115 0.00000 335 3.7209 0.00000 336 3.7433 0.00000 337 3.7780 0.00000 338 3.8110 0.00000 339 3.8681 0.00000 340 3.8891 0.00000 341 3.9217 0.00000 342 3.9321 0.00000 343 3.9885 0.00000 344 4.0118 0.00000 345 4.0245 0.00000 346 4.0480 0.00000 347 4.0486 0.00000 348 4.0876 0.00000 349 4.1160 0.00000 350 4.1276 0.00000 351 4.1783 0.00000 352 4.1822 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8055 2.00000 2 -33.3040 2.00000 3 -33.2236 2.00000 4 -33.2236 2.00000 5 -32.6366 2.00000 6 -32.5552 2.00000 7 -32.3338 2.00000 8 -32.3334 2.00000 9 -27.4989 2.00000 10 -27.4916 2.00000 11 -27.0944 2.00000 12 -27.0868 2.00000 13 -25.5503 2.00000 14 -25.5440 2.00000 15 -25.4670 2.00000 16 -25.4615 2.00000 17 -25.0027 2.00000 18 -25.0007 2.00000 19 -24.8039 2.00000 20 -24.8011 2.00000 21 -24.7635 2.00000 22 -24.7617 2.00000 23 -24.5242 2.00000 24 -24.5225 2.00000 25 -24.2374 2.00000 26 -24.1014 2.00000 27 -23.7426 2.00000 28 -23.7148 2.00000 29 -23.7148 2.00000 30 -23.6989 2.00000 31 -23.3922 2.00000 32 -23.3534 2.00000 33 -23.3373 2.00000 34 -23.2950 2.00000 35 -23.2900 2.00000 36 -23.2580 2.00000 37 -23.1874 2.00000 38 -23.1718 2.00000 39 -23.0804 2.00000 40 -23.0750 2.00000 41 -23.0242 2.00000 42 -22.9737 2.00000 43 -22.9135 2.00000 44 -22.8933 2.00000 45 -22.8650 2.00000 46 -22.7699 2.00000 47 -22.7694 2.00000 48 -22.7542 2.00000 49 -22.7529 2.00000 50 -22.4265 2.00000 51 -21.4687 2.00000 52 -21.4594 2.00000 53 -21.3933 2.00000 54 -21.3897 2.00000 55 -21.3522 2.00000 56 -21.3406 2.00000 57 -21.3235 2.00000 58 -21.2995 2.00000 59 -21.2761 2.00000 60 -21.2652 2.00000 61 -21.2613 2.00000 62 -21.2439 2.00000 63 -18.0112 2.00000 64 -17.9005 2.00000 65 -17.8322 2.00000 66 -17.7865 2.00000 67 -17.7786 2.00000 68 -17.6916 2.00000 69 -17.6802 2.00000 70 -17.3166 2.00000 71 -17.2466 2.00000 72 -17.1547 2.00000 73 -17.1476 2.00000 74 -16.8327 2.00000 75 -16.7870 2.00000 76 -16.7672 2.00000 77 -16.7411 2.00000 78 -16.7270 2.00000 79 -16.7196 2.00000 80 -16.6508 2.00000 81 -16.6497 2.00000 82 -16.5625 2.00000 83 -16.1624 2.00000 84 -16.1543 2.00000 85 -16.0913 2.00000 86 -16.0664 2.00000 87 -16.0559 2.00000 88 -16.0359 2.00000 89 -15.8946 2.00000 90 -15.8786 2.00000 91 -15.8571 2.00000 92 -15.8483 2.00000 93 -15.8373 2.00000 94 -15.8316 2.00000 95 -13.4177 2.00000 96 -13.2613 2.00000 97 -13.1939 2.00000 98 -13.1312 2.00000 99 -13.0660 2.00000 100 -12.9247 2.00000 101 -12.6626 2.00000 102 -12.5685 2.00000 103 -12.4193 2.00000 104 -12.3694 2.00000 105 -12.2467 2.00000 106 -12.2360 2.00000 107 -12.1688 2.00000 108 -12.0268 2.00000 109 -11.8706 2.00000 110 -11.8650 2.00000 111 -11.7415 2.00000 112 -11.6532 2.00000 113 -11.6173 2.00000 114 -11.5273 2.00000 115 -11.5261 2.00000 116 -11.3480 2.00000 117 -11.3194 2.00000 118 -11.1979 2.00000 119 -11.0958 2.00000 120 -11.0590 2.00000 121 -10.9251 2.00000 122 -10.8991 2.00000 123 -10.8877 2.00000 124 -10.8455 2.00000 125 -10.8018 2.00000 126 -10.7959 2.00000 127 -10.7452 2.00000 128 -10.6610 2.00000 129 -10.5886 2.00000 130 -10.5699 2.00000 131 -10.4429 2.00000 132 -10.4344 2.00000 133 -10.3805 2.00000 134 -10.1857 2.00000 135 -10.1722 2.00000 136 -10.0971 2.00000 137 -10.0961 2.00000 138 -10.0636 2.00000 139 -9.9827 2.00000 140 -9.9458 2.00000 141 -9.7147 2.00000 142 -9.6784 2.00000 143 -9.5356 2.00000 144 -9.4326 2.00000 145 -9.4033 2.00000 146 -9.3619 2.00000 147 -9.3027 2.00000 148 -9.2669 2.00000 149 -9.1190 2.00000 150 -9.0380 2.00000 151 -8.9646 2.00000 152 -8.9339 2.00000 153 -8.8823 2.00000 154 -8.6740 2.00000 155 -8.4491 2.00000 156 -8.4020 2.00000 157 -8.3770 2.00000 158 -8.2830 2.00000 159 -8.2123 2.00000 160 -8.1534 2.00000 161 -7.9903 2.00000 162 -7.9798 2.00000 163 -7.9527 2.00000 164 -7.9425 2.00000 165 -7.9128 2.00000 166 -7.8385 2.00000 167 -7.7724 2.00000 168 -7.7616 2.00000 169 -7.7281 2.00000 170 -7.6402 2.00000 171 -7.6295 2.00000 172 -7.5717 2.00000 173 -7.5031 2.00000 174 -7.4832 2.00000 175 -7.4751 2.00000 176 -7.4140 2.00000 177 -7.3963 2.00000 178 -7.2857 2.00000 179 -7.2314 2.00000 180 -7.2091 2.00000 181 -7.1778 2.00000 182 -7.1642 2.00000 183 -7.1186 2.00000 184 -7.0807 2.00000 185 -7.0661 2.00000 186 -7.0433 2.00000 187 -7.0219 2.00000 188 -6.9460 2.00000 189 -6.9429 2.00000 190 -6.8995 2.00000 191 -6.8991 2.00000 192 -6.8198 2.00000 193 -6.8170 2.00000 194 -6.7267 2.00000 195 -6.7248 2.00000 196 -6.7050 2.00000 197 -6.6651 2.00000 198 -6.5472 2.00000 199 -6.4607 2.00000 200 -6.3932 2.00000 201 -6.3431 2.00000 202 -6.3141 2.00000 203 -6.2695 2.00000 204 -6.2302 2.00000 205 -6.1989 2.00000 206 -6.1510 2.00000 207 -6.1170 2.00000 208 -6.0964 2.00000 209 -6.0610 2.00000 210 -6.0427 2.00000 211 -6.0417 2.00000 212 -6.0401 2.00000 213 -6.0251 2.00000 214 -6.0113 2.00000 215 -5.9980 2.00000 216 -5.9887 2.00000 217 -5.9732 2.00000 218 -5.9696 2.00000 219 -5.9440 2.00000 220 -5.9166 2.00000 221 -5.8756 2.00000 222 -5.8604 2.00000 223 -5.8550 2.00000 224 -5.8206 2.00000 225 -5.7950 2.00000 226 -5.7742 2.00000 227 -5.7685 2.00000 228 -5.7630 2.00000 229 -5.7290 2.00000 230 -5.6934 2.00000 231 -5.6735 2.00000 232 -5.6411 2.00000 233 -5.6017 2.00000 234 -5.4931 2.00000 235 -5.4716 2.00000 236 -5.4666 2.00000 237 -5.3817 2.00000 238 -5.3325 2.00000 239 -5.2733 2.00000 240 -5.2690 2.00000 241 -5.1783 2.00000 242 -5.1678 2.00000 243 -5.1668 2.00000 244 -5.1527 2.00000 245 -5.1483 2.00000 246 -5.1148 2.00000 247 -5.1128 2.00000 248 -5.1023 2.00000 249 -5.0785 2.00000 250 -5.0505 2.00000 251 -5.0364 2.00000 252 -5.0118 2.00000 253 -5.0057 2.00000 254 -4.9629 2.00000 255 -4.9053 2.00000 256 -4.9052 2.00000 257 -4.8920 2.00000 258 -4.8761 2.00000 259 -4.8217 2.00000 260 -4.8151 2.00000 261 -4.7968 2.00000 262 -4.7493 2.00000 263 -4.7489 2.00000 264 -4.7147 2.00000 265 -4.6934 2.00000 266 -4.5728 2.00000 267 -4.4744 2.00000 268 -4.3729 2.00000 269 -3.8263 2.00000 270 -3.6594 2.00000 271 -3.6521 2.00000 272 -3.5139 2.00000 273 -3.1239 2.00000 274 -3.0806 2.00000 275 -3.0623 2.00000 276 -3.0478 2.00000 277 -3.0036 2.00000 278 -2.9407 2.00000 279 -2.9377 2.00000 280 -2.9190 2.00000 281 -0.0788 0.00000 282 -0.0427 0.00000 283 0.5419 0.00000 284 0.7110 0.00000 285 0.7403 0.00000 286 0.8996 0.00000 287 0.9359 0.00000 288 1.2219 0.00000 289 1.6048 0.00000 290 1.7069 0.00000 291 1.7181 0.00000 292 1.7734 0.00000 293 1.8579 0.00000 294 1.8809 0.00000 295 1.9650 0.00000 296 2.0721 0.00000 297 2.1101 0.00000 298 2.1405 0.00000 299 2.2220 0.00000 300 2.3447 0.00000 301 2.3738 0.00000 302 2.4187 0.00000 303 2.5089 0.00000 304 2.5387 0.00000 305 2.5874 0.00000 306 2.6384 0.00000 307 2.6820 0.00000 308 2.6833 0.00000 309 2.7638 0.00000 310 2.7933 0.00000 311 2.8257 0.00000 312 2.8924 0.00000 313 2.9084 0.00000 314 2.9936 0.00000 315 3.0242 0.00000 316 3.0982 0.00000 317 3.1644 0.00000 318 3.1647 0.00000 319 3.2157 0.00000 320 3.2196 0.00000 321 3.2399 0.00000 322 3.2652 0.00000 323 3.2677 0.00000 324 3.3553 0.00000 325 3.3853 0.00000 326 3.4147 0.00000 327 3.4460 0.00000 328 3.4692 0.00000 329 3.5369 0.00000 330 3.5756 0.00000 331 3.6068 0.00000 332 3.6500 0.00000 333 3.6707 0.00000 334 3.7268 0.00000 335 3.7495 0.00000 336 3.7557 0.00000 337 3.7696 0.00000 338 3.7969 0.00000 339 3.8001 0.00000 340 3.8132 0.00000 341 3.8680 0.00000 342 3.8943 0.00000 343 3.9022 0.00000 344 3.9221 0.00000 345 3.9648 0.00000 346 4.0437 0.00000 347 4.0493 0.00000 348 4.0976 0.00000 349 4.1043 0.00000 350 4.1221 0.00000 351 4.1530 0.00000 352 4.1610 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.096 -0.000 0.001 -0.001 -0.000 0.001 -0.001 -1.096 -1.335 -0.000 0.003 -0.002 -0.000 0.003 -0.002 -0.000 -0.000 -18.264 0.000 -0.000 -17.964 0.000 -0.000 0.001 0.003 0.000 -18.269 0.007 0.000 -17.969 0.007 -0.001 -0.002 -0.000 0.007 -18.261 -0.000 0.007 -17.962 -0.000 -0.000 -17.964 0.000 -0.000 -17.663 0.000 -0.000 0.001 0.003 0.000 -17.969 0.007 0.000 -17.667 0.006 -0.001 -0.002 -0.000 0.007 -17.962 -0.000 0.006 -17.660 -0.000 -0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 0.000 0.000 0.002 -0.000 0.000 0.002 -0.000 0.000 -0.003 -0.001 0.000 0.003 0.001 0.000 0.003 0.001 0.006 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.022 0.000 -0.047 0.022 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.197 0.000 -0.226 0.094 0.000 0.192 -0.079 0.000 0.000 -0.008 0.007 0.001 0.000 0.000 3.136 0.000 0.000 -1.127 0.000 0.000 0.057 -0.036 0.000 0.000 0.000 0.047 -0.226 0.000 2.642 0.361 0.000 -0.691 -0.289 0.000 0.000 -0.042 0.007 0.006 -0.022 0.094 0.000 0.361 3.157 0.000 -0.289 -1.127 0.000 0.000 -0.014 -0.025 -0.026 0.000 0.000 -1.127 0.000 0.000 1.128 0.000 0.000 -0.049 0.029 0.000 0.000 0.000 -0.047 0.192 0.000 -0.691 -0.289 0.000 0.749 0.221 0.000 0.000 0.034 -0.005 -0.006 0.022 -0.079 0.000 -0.289 -1.127 0.000 0.221 1.108 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.057 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.036 0.000 0.000 0.029 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.042 -0.014 0.000 0.034 0.012 0.000 0.000 0.005 -0.001 -0.000 -0.004 0.007 0.000 0.007 -0.025 0.000 -0.005 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.006 -0.026 0.000 -0.006 0.025 0.000 0.000 -0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130460 Edisp (eV): -9.53522 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127574.40327126835.46114************ 0.00000 0.00000 705.56674 Hartree136572.92259136530.33335************ -0.00000 -0.00000 439.88513 E(xc) -2505.54960 -2509.40562 -2506.58612 -0.00000 -0.00000 2.12670 Local ************************254981.90945 0.00000 -0.00000 -1097.20650 n-local -683.18310 -691.91650 -680.76427 -0.00000 0.00000 -2.80036 augment 154.25835 169.97628 156.11663 0.00000 -0.00000 -2.55062 Kinetic 10153.68759 10373.74222 10181.18511 -0.00000 0.00000 -45.36347 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.69628 -11.24726 -8.36448 -0.00000 0.00000 0.42591 ------------------------------------------------------------------------------------- Total -5.12346 -6.16477 -3.55841 0.00000 0.00000 0.08353 in kB -2.12987 -2.56276 -1.47927 0.00000 0.00000 0.03472 external pressure = -2.06 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.609E+02 -.736E-12 0.133E+04 0.604E+02 0.313E-13 -.133E+04 0.604E+00 0.000E+00 -.135E+01 0.144E-02 0.148E-11 -.205E-02 -.485E+02 0.547E-11 0.870E+03 0.480E+02 0.136E-13 -.867E+03 0.447E+00 0.000E+00 -.319E+01 0.154E-02 0.935E-12 -.259E-02 0.880E+02 -.641E+02 0.674E+03 -.882E+02 0.638E+02 -.672E+03 0.117E+00 0.345E+00 -.244E+01 -.924E-03 0.139E-02 0.374E-02 0.880E+02 0.641E+02 0.674E+03 -.882E+02 -.638E+02 -.672E+03 0.117E+00 -.345E+00 -.244E+01 -.924E-03 -.139E-02 0.374E-02 -.861E+02 -.210E-11 0.774E+03 0.857E+02 0.266E-14 -.773E+03 0.369E+00 0.000E+00 -.622E+00 -.120E-02 -.115E-11 0.116E-02 -.594E+02 -.101E-11 0.135E+04 0.581E+02 0.177E-14 -.134E+04 0.128E+01 0.000E+00 -.252E+01 0.874E-03 -.134E-11 -.145E-02 -.493E+01 -.468E+02 0.135E+04 0.606E+01 0.473E+02 -.135E+04 -.105E+01 -.410E+00 -.305E+01 -.240E-03 0.211E-02 -.388E-02 -.493E+01 0.468E+02 0.135E+04 0.606E+01 -.473E+02 -.135E+04 -.105E+01 0.410E+00 -.305E+01 -.240E-03 -.211E-02 -.388E-02 -.565E+01 0.214E+02 0.231E+03 0.532E+01 -.207E+02 -.230E+03 0.335E+00 -.630E+00 -.109E+01 -.215E-03 -.520E-03 -.297E-03 -.565E+01 -.214E+02 0.231E+03 0.532E+01 0.207E+02 -.230E+03 0.335E+00 0.630E+00 -.109E+01 -.215E-03 0.520E-03 -.297E-03 -.134E+02 0.641E+01 -.130E+03 0.133E+02 -.581E+01 0.132E+03 0.502E-01 -.597E+00 -.195E+01 0.502E-03 0.171E-03 0.221E-03 -.134E+02 -.641E+01 -.130E+03 0.133E+02 0.581E+01 0.132E+03 0.502E-01 0.597E+00 -.195E+01 0.502E-03 -.171E-03 0.221E-03 0.106E+02 0.231E-12 -.153E+03 -.109E+02 -.855E-14 0.155E+03 0.297E+00 0.000E+00 -.147E+01 -.119E-02 0.173E-12 0.386E-03 0.488E+01 0.816E-12 -.137E+03 -.462E+01 -.241E-14 0.138E+03 -.254E+00 0.000E+00 -.125E+01 -.158E-03 -.732E-13 -.283E-03 -.698E+00 0.182E+02 -.152E+03 0.405E+00 -.181E+02 0.154E+03 0.287E+00 -.672E-01 -.186E+01 -.324E-03 0.106E-02 -.155E-03 -.698E+00 -.182E+02 -.152E+03 0.405E+00 0.181E+02 0.154E+03 0.287E+00 0.672E-01 -.186E+01 -.324E-03 -.106E-02 -.155E-03 0.512E+01 0.269E+02 0.790E+02 -.537E+01 -.290E+02 -.749E+02 0.347E+00 0.200E+01 -.414E+01 -.338E-02 0.154E-02 0.912E-03 0.512E+01 -.269E+02 0.790E+02 -.537E+01 0.290E+02 -.749E+02 0.347E+00 -.200E+01 -.414E+01 -.338E-02 -.154E-02 0.912E-03 -.257E+01 0.125E+02 0.106E+03 0.386E+01 -.132E+02 -.106E+03 -.131E+01 0.563E+00 -.567E+00 -.264E-03 0.776E-03 0.200E-02 -.257E+01 -.125E+02 0.106E+03 0.386E+01 0.132E+02 -.106E+03 -.131E+01 -.563E+00 -.567E+00 -.264E-03 -.776E-03 0.200E-02 0.216E+02 0.429E+02 -.860E+03 -.199E+02 -.434E+02 0.867E+03 -.174E+01 0.488E+00 -.694E+01 -.273E-02 0.265E-02 -.604E-03 0.216E+02 -.429E+02 -.860E+03 -.199E+02 0.434E+02 0.867E+03 -.174E+01 -.488E+00 -.694E+01 -.273E-02 -.265E-02 -.604E-03 -.689E+01 0.155E+02 -.847E+03 0.769E+01 -.142E+02 0.855E+03 -.822E+00 -.135E+01 -.765E+01 -.119E-02 0.257E-02 -.204E-04 -.689E+01 -.155E+02 -.847E+03 0.769E+01 0.142E+02 0.855E+03 -.822E+00 0.135E+01 -.765E+01 -.119E-02 -.257E-02 -.204E-04 0.127E+02 -.179E-11 0.864E+03 -.126E+02 0.231E-13 -.864E+03 -.160E+00 0.000E+00 0.117E+00 -.303E-03 0.908E-12 -.238E-02 -.669E+02 0.548E-12 0.288E+03 0.671E+02 -.394E-14 -.288E+03 -.175E+00 0.000E+00 -.788E+00 0.656E-03 0.814E-12 -.114E-03 -.482E+02 -.545E+02 0.622E+03 0.486E+02 0.547E+02 -.621E+03 -.336E+00 -.243E+00 -.692E+00 0.132E-02 0.706E-03 0.115E-02 -.482E+02 0.545E+02 0.622E+03 0.486E+02 -.547E+02 -.621E+03 -.336E+00 0.243E+00 -.692E+00 0.132E-02 -.706E-03 0.115E-02 0.136E+02 0.193E-11 0.100E+04 -.131E+02 0.213E-13 -.100E+04 -.599E+00 0.000E+00 0.565E+00 -.162E-02 -.135E-11 0.121E-02 0.272E+02 0.225E-11 0.110E+04 -.277E+02 0.444E-14 -.110E+04 0.564E+00 0.000E+00 0.617E+00 0.437E-04 -.115E-11 -.107E-02 0.478E+02 -.348E+02 0.110E+04 -.483E+02 0.352E+02 -.110E+04 0.523E+00 -.389E+00 0.102E+01 0.534E-03 0.560E-03 -.206E-02 0.478E+02 0.348E+02 0.110E+04 -.483E+02 -.352E+02 -.110E+04 0.523E+00 0.389E+00 0.102E+01 0.534E-03 -.560E-03 -.206E-02 -.138E+03 -.145E+03 -.144E+03 0.163E+03 0.174E+03 0.162E+03 -.253E+02 -.293E+02 -.181E+02 0.399E-02 0.376E-02 0.105E-02 -.138E+03 0.145E+03 -.144E+03 0.163E+03 -.174E+03 0.162E+03 -.253E+02 0.293E+02 -.181E+02 0.399E-02 -.376E-02 0.105E-02 -.127E+03 0.246E+03 -.272E+02 0.154E+03 -.282E+03 0.330E+02 -.270E+02 0.359E+02 -.583E+01 0.763E-03 -.177E-02 0.284E-02 -.127E+03 -.246E+03 -.272E+02 0.154E+03 0.282E+03 0.330E+02 -.270E+02 -.359E+02 -.583E+01 0.763E-03 0.177E-02 0.284E-02 0.236E+03 0.614E+02 -.131E+03 -.279E+03 -.678E+02 0.148E+03 0.426E+02 0.641E+01 -.162E+02 -.140E-02 -.645E-03 0.156E-02 0.236E+03 -.614E+02 -.131E+03 -.279E+03 0.678E+02 0.148E+03 0.426E+02 -.641E+01 -.162E+02 -.140E-02 0.645E-03 0.156E-02 -.916E+02 -.199E+03 -.851E+02 0.106E+03 0.237E+03 0.967E+02 -.143E+02 -.380E+02 -.116E+02 -.408E-02 0.710E-05 0.170E-02 -.916E+02 0.199E+03 -.851E+02 0.106E+03 -.237E+03 0.967E+02 -.143E+02 0.380E+02 -.116E+02 -.408E-02 -.710E-05 0.170E-02 -.640E+02 0.215E+03 -.667E+02 0.721E+02 -.255E+03 0.784E+02 -.814E+01 0.398E+02 -.118E+02 -.323E-02 -.352E-02 -.327E-02 -.640E+02 -.215E+03 -.667E+02 0.721E+02 0.255E+03 0.784E+02 -.814E+01 -.398E+02 -.118E+02 -.323E-02 0.352E-02 -.327E-02 0.203E+03 -.320E+02 0.102E+02 -.240E+03 0.432E+02 -.329E+01 0.376E+02 -.112E+02 -.698E+01 0.911E-03 0.248E-02 0.574E-04 0.203E+03 0.320E+02 0.102E+02 -.240E+03 -.432E+02 -.329E+01 0.376E+02 0.112E+02 -.698E+01 0.911E-03 -.248E-02 0.574E-04 0.157E+02 -.201E+02 0.611E+03 -.211E+02 0.306E+02 -.644E+03 0.539E+01 -.106E+02 0.328E+02 -.130E-02 -.731E-03 0.175E-02 0.157E+02 0.201E+02 0.611E+03 -.211E+02 -.306E+02 -.644E+03 0.539E+01 0.106E+02 0.328E+02 -.130E-02 0.731E-03 0.175E-02 -.669E+02 0.188E+02 0.651E+03 0.747E+02 -.180E+02 -.692E+03 -.776E+01 -.887E+00 0.412E+02 0.740E-03 0.161E-03 -.328E-02 -.669E+02 -.188E+02 0.651E+03 0.747E+02 0.180E+02 -.692E+03 -.776E+01 0.887E+00 0.412E+02 0.740E-03 -.161E-03 -.328E-02 0.130E+03 0.757E-12 -.164E+03 -.943E+02 -.282E-13 0.180E+03 -.362E+02 0.000E+00 -.161E+02 -.163E-02 -.149E-12 0.310E-02 -.372E+02 0.457E+02 0.626E+03 0.592E+02 -.279E+02 -.632E+03 -.220E+02 -.178E+02 0.549E+01 0.129E-02 -.253E-02 -.209E-02 -.372E+02 -.457E+02 0.626E+03 0.592E+02 0.279E+02 -.632E+03 -.220E+02 0.178E+02 0.549E+01 0.129E-02 0.253E-02 -.209E-02 -.186E+03 -.113E+03 -.221E+03 0.208E+03 0.110E+03 0.258E+03 -.219E+02 0.280E+01 -.368E+02 0.152E-03 0.132E-02 0.323E-02 -.186E+03 0.113E+03 -.221E+03 0.208E+03 -.110E+03 0.258E+03 -.219E+02 -.280E+01 -.368E+02 0.152E-03 -.132E-02 0.323E-02 -.229E+02 0.156E+03 -.302E+03 -.526E+01 -.149E+03 0.328E+03 0.281E+02 -.788E+01 -.260E+02 0.307E-02 0.183E-03 0.298E-02 -.229E+02 -.156E+03 -.302E+03 -.526E+01 0.149E+03 0.328E+03 0.281E+02 0.788E+01 -.260E+02 0.307E-02 -.183E-03 0.298E-02 0.479E+02 0.672E+02 0.541E+03 -.577E+02 -.423E+02 -.558E+03 0.983E+01 -.249E+02 0.161E+02 -.221E-02 -.231E-02 -.216E-02 0.479E+02 -.672E+02 0.541E+03 -.577E+02 0.423E+02 -.558E+03 0.983E+01 0.249E+02 0.161E+02 -.221E-02 0.231E-02 -.216E-02 0.737E+02 -.250E+03 -.651E+03 -.842E+02 0.285E+03 0.639E+03 0.105E+02 -.347E+02 0.114E+02 0.438E-02 0.801E-03 -.218E-02 0.737E+02 0.250E+03 -.651E+03 -.842E+02 -.285E+03 0.639E+03 0.105E+02 0.347E+02 0.114E+02 0.438E-02 -.801E-03 -.218E-02 0.133E+03 0.288E+03 -.748E+03 -.149E+03 -.321E+03 0.742E+03 0.161E+02 0.335E+02 0.634E+01 -.457E-03 0.294E-02 0.197E-02 0.133E+03 -.288E+03 -.748E+03 -.149E+03 0.321E+03 0.742E+03 0.161E+02 -.335E+02 0.634E+01 -.457E-03 -.294E-02 0.197E-02 -.261E+03 0.206E+02 -.651E+03 0.297E+03 -.155E+02 0.637E+03 -.360E+02 -.518E+01 0.138E+02 -.478E-03 0.252E-02 0.137E-02 -.261E+03 -.206E+02 -.651E+03 0.297E+03 0.155E+02 0.637E+03 -.360E+02 0.518E+01 0.138E+02 -.478E-03 -.252E-02 0.137E-02 0.183E+03 -.198E+03 -.725E+03 -.204E+03 0.226E+03 0.716E+03 0.208E+02 -.280E+02 0.826E+01 -.107E-02 -.108E-02 -.241E-04 0.183E+03 0.198E+03 -.725E+03 -.204E+03 -.226E+03 0.716E+03 0.208E+02 0.280E+02 0.826E+01 -.107E-02 0.108E-02 -.241E-04 0.135E+03 0.220E+03 -.661E+03 -.152E+03 -.247E+03 0.650E+03 0.171E+02 0.264E+02 0.111E+02 -.342E-03 0.130E-02 -.185E-02 0.135E+03 -.220E+03 -.661E+03 -.152E+03 0.247E+03 0.650E+03 0.171E+02 -.264E+02 0.111E+02 -.342E-03 -.130E-02 -.185E-02 -.280E+03 0.529E+02 -.747E+03 0.320E+03 -.602E+02 0.742E+03 -.399E+02 0.732E+01 0.524E+01 0.121E-03 0.125E-02 -.101E-02 -.280E+03 -.529E+02 -.747E+03 0.320E+03 0.602E+02 0.742E+03 -.399E+02 -.732E+01 0.524E+01 0.121E-03 -.125E-02 -.101E-02 -.126E+01 0.478E+02 -.125E+04 0.597E+01 -.468E+02 0.131E+04 -.471E+01 -.102E+01 -.532E+02 -.152E-02 0.183E-02 0.556E-03 -.126E+01 -.478E+02 -.125E+04 0.597E+01 0.468E+02 0.131E+04 -.471E+01 0.102E+01 -.532E+02 -.152E-02 -.183E-02 0.556E-03 0.324E+02 0.216E+02 -.125E+04 -.394E+02 -.228E+02 0.130E+04 0.708E+01 0.116E+01 -.536E+02 -.157E-03 0.393E-02 0.150E-03 0.324E+02 -.216E+02 -.125E+04 -.394E+02 0.228E+02 0.130E+04 0.708E+01 -.116E+01 -.536E+02 -.157E-03 -.393E-02 0.150E-03 -.130E+03 0.404E-12 -.602E+03 0.986E+02 0.106E-13 0.583E+03 0.312E+02 0.000E+00 0.185E+02 0.110E-02 -.401E-12 -.951E-02 0.139E+03 0.221E-11 -.260E+03 -.104E+03 -.133E-14 0.269E+03 -.355E+02 0.000E+00 -.865E+01 -.254E-02 0.337E-12 0.302E-02 -.143E+03 0.244E-11 -.570E+03 0.113E+03 0.938E-14 0.560E+03 0.309E+02 0.000E+00 0.103E+02 -.135E-02 0.768E-12 0.989E-03 -.240E+01 -.663E+02 0.901E+03 -.590E+01 0.987E+02 -.906E+03 0.831E+01 -.324E+02 0.550E+01 -.118E-02 0.173E-02 -.105E-02 -.240E+01 0.663E+02 0.901E+03 -.590E+01 -.987E+02 -.906E+03 0.831E+01 0.324E+02 0.550E+01 -.118E-02 -.173E-02 -.105E-02 0.125E+03 -.128E+03 -.574E+03 -.124E+03 0.128E+03 0.535E+03 -.381E+00 0.839E+00 0.384E+02 0.564E-03 0.262E-02 -.419E-02 0.125E+03 0.128E+03 -.574E+03 -.124E+03 -.128E+03 0.535E+03 -.381E+00 -.839E+00 0.384E+02 0.564E-03 -.262E-02 -.419E-02 0.101E+03 0.168E+03 -.538E+03 -.108E+03 -.170E+03 0.503E+03 0.706E+01 0.117E+01 0.357E+02 0.168E-02 0.317E-03 0.162E-02 0.101E+03 -.168E+03 -.538E+03 -.108E+03 0.170E+03 0.503E+03 0.706E+01 -.117E+01 0.357E+02 0.168E-02 -.317E-03 0.162E-02 0.139E+02 0.422E+01 0.866E+03 0.718E+01 0.549E+01 -.842E+03 -.210E+02 -.971E+01 -.238E+02 -.207E-02 0.352E-02 0.307E-03 0.139E+02 -.422E+01 0.866E+03 0.718E+01 -.549E+01 -.842E+03 -.210E+02 0.971E+01 -.238E+02 -.207E-02 -.352E-02 0.307E-03 0.626E+02 -.666E-12 0.277E+03 -.395E+02 -.399E-14 -.245E+03 -.230E+02 0.000E+00 -.322E+02 -.461E-02 -.385E-12 0.359E-02 -.133E+03 -.295E-11 -.943E+03 0.136E+03 0.563E-14 0.903E+03 -.333E+01 0.000E+00 0.399E+02 -.111E-01 0.141E-11 0.405E-03 0.408E+02 0.340E-12 0.887E+02 -.426E+02 0.886E-15 -.971E+02 0.172E+01 0.000E+00 0.832E+01 -.273E-03 0.230E-13 -.165E-03 0.910E+02 0.345E-13 -.893E+02 -.982E+02 0.390E-15 0.938E+02 0.718E+01 0.000E+00 -.452E+01 -.194E-04 -.564E-13 -.125E-03 0.535E+02 0.103E+02 0.150E+03 -.593E+02 -.105E+02 -.153E+03 0.579E+01 0.183E+00 0.380E+01 0.132E-03 -.246E-03 -.274E-03 0.535E+02 -.103E+02 0.150E+03 -.593E+02 0.105E+02 -.153E+03 0.579E+01 -.183E+00 0.380E+01 0.132E-03 0.246E-03 -.274E-03 -.160E+01 0.536E+02 0.305E+02 0.143E+01 -.589E+02 -.253E+02 0.141E+00 0.528E+01 -.520E+01 0.962E-04 -.240E-03 -.227E-03 -.160E+01 -.536E+02 0.305E+02 0.143E+01 0.589E+02 -.253E+02 0.141E+00 -.528E+01 -.520E+01 0.962E-04 0.240E-03 -.227E-03 -.426E+02 -.730E+01 0.730E+02 0.455E+02 0.571E+01 -.806E+02 -.285E+01 0.164E+01 0.754E+01 0.471E-03 0.142E-03 0.275E-03 -.426E+02 0.730E+01 0.730E+02 0.455E+02 -.571E+01 -.806E+02 -.285E+01 -.164E+01 0.754E+01 0.471E-03 -.142E-03 0.275E-03 0.199E+02 -.449E+02 -.174E+02 -.269E+02 0.483E+02 0.169E+02 0.704E+01 -.343E+01 0.571E+00 0.380E-03 -.867E-05 0.287E-03 0.199E+02 0.449E+02 -.174E+02 -.269E+02 -.483E+02 0.169E+02 0.704E+01 0.343E+01 0.571E+00 0.380E-03 0.867E-05 0.287E-03 -.652E+02 0.263E+02 -.624E+02 0.731E+02 -.252E+02 0.641E+02 -.790E+01 -.112E+01 -.161E+01 -.230E-03 -.130E-03 -.843E-04 -.652E+02 -.263E+02 -.624E+02 0.731E+02 0.252E+02 0.641E+02 -.790E+01 0.112E+01 -.161E+01 -.230E-03 0.130E-03 -.843E-04 -.354E+01 0.526E+02 0.520E+02 0.264E+01 -.566E+02 -.593E+02 0.937E+00 0.396E+01 0.722E+01 0.102E-03 -.202E-03 -.235E-03 -.354E+01 -.526E+02 0.520E+02 0.264E+01 0.566E+02 -.593E+02 0.937E+00 -.396E+01 0.722E+01 0.102E-03 0.202E-03 -.235E-03 0.909E+01 0.885E+02 0.980E+02 -.920E+01 -.965E+02 -.993E+02 0.124E+00 0.787E+01 0.132E+01 -.212E-03 -.272E-03 -.292E-03 0.909E+01 -.885E+02 0.980E+02 -.920E+01 0.965E+02 -.993E+02 0.124E+00 -.787E+01 0.132E+01 -.212E-03 0.272E-03 -.292E-03 -.151E+02 0.295E+01 0.137E+02 0.186E+02 -.179E+01 -.761E+01 -.347E+01 -.117E+01 -.602E+01 0.641E-04 -.240E-03 0.330E-04 -.151E+02 -.295E+01 0.137E+02 0.186E+02 0.179E+01 -.761E+01 -.347E+01 0.117E+01 -.602E+01 0.641E-04 0.240E-03 0.330E-04 -.347E+02 0.540E-12 -.220E+03 0.355E+02 0.351E-14 0.228E+03 -.718E+00 0.000E+00 -.850E+01 0.206E-04 -.977E-13 0.169E-03 -.951E+02 0.188E-13 -.582E+02 0.103E+03 0.301E-14 0.547E+02 -.781E+01 0.000E+00 0.352E+01 -.346E-04 -.682E-13 -.540E-03 0.442E+02 -.246E-12 0.531E+02 -.469E+02 -.228E-14 -.607E+02 0.273E+01 0.000E+00 0.764E+01 -.362E-03 0.164E-13 0.675E-03 -.396E+02 0.891E-12 -.179E+03 0.407E+02 0.454E-14 0.186E+03 -.105E+01 0.000E+00 -.698E+01 -.118E-03 0.184E-12 0.235E-03 0.936E+02 -.142E-12 -.115E+03 -.100E+03 -.236E-15 0.120E+03 0.668E+01 0.000E+00 -.519E+01 -.135E-03 0.848E-13 0.178E-03 -.105E+03 0.708E-14 -.521E+02 0.113E+03 -.764E-15 0.484E+02 -.764E+01 0.000E+00 0.374E+01 0.592E-03 0.842E-13 -.446E-04 -.509E+02 0.219E+02 0.969E+02 0.560E+02 -.243E+02 -.931E+02 -.511E+01 0.236E+01 -.380E+01 0.497E-04 0.183E-03 -.178E-03 -.509E+02 -.219E+02 0.969E+02 0.560E+02 0.243E+02 -.931E+02 -.511E+01 -.236E+01 -.380E+01 0.497E-04 -.183E-03 -.178E-03 0.197E+02 0.487E+02 0.193E+03 -.218E+02 -.549E+02 -.197E+03 0.210E+01 0.610E+01 0.402E+01 -.111E-04 0.206E-03 -.245E-03 0.197E+02 -.487E+02 0.193E+03 -.218E+02 0.549E+02 -.197E+03 0.210E+01 -.610E+01 0.402E+01 -.111E-04 -.206E-03 -.245E-03 0.628E+02 -.186E+02 -.167E+03 -.694E+02 0.168E+02 0.172E+03 0.663E+01 0.185E+01 -.448E+01 0.204E-03 0.439E-03 -.315E-03 0.628E+02 0.186E+02 -.167E+03 -.694E+02 -.168E+02 0.172E+03 0.663E+01 -.185E+01 -.448E+01 0.204E-03 -.439E-03 -.315E-03 -.975E+01 -.460E+02 -.162E+03 0.155E+02 0.493E+02 0.166E+03 -.578E+01 -.336E+01 -.379E+01 -.280E-03 0.407E-03 -.376E-03 -.975E+01 0.460E+02 -.162E+03 0.155E+02 -.493E+02 0.166E+03 -.578E+01 0.336E+01 -.379E+01 -.280E-03 -.407E-03 -.376E-03 0.454E+02 0.163E+02 -.188E+03 -.501E+02 -.137E+02 0.194E+03 0.468E+01 -.265E+01 -.617E+01 0.129E-03 0.170E-04 -.496E-04 0.454E+02 -.163E+02 -.188E+03 -.501E+02 0.137E+02 0.194E+03 0.468E+01 0.265E+01 -.617E+01 0.129E-03 -.170E-04 -.496E-04 -.115E+02 0.504E+02 -.134E+03 0.171E+02 -.535E+02 0.137E+03 -.561E+01 0.318E+01 -.229E+01 0.349E-04 0.104E-03 -.135E-04 -.115E+02 -.504E+02 -.134E+03 0.171E+02 0.535E+02 0.137E+03 -.561E+01 -.318E+01 -.229E+01 0.349E-04 -.104E-03 -.135E-04 0.176E+02 0.692E+02 0.167E+03 -.189E+02 -.767E+02 -.169E+03 0.127E+01 0.754E+01 0.165E+01 -.163E-03 0.187E-03 -.851E-04 0.176E+02 -.692E+02 0.167E+03 -.189E+02 0.767E+02 -.169E+03 0.127E+01 -.754E+01 0.165E+01 -.163E-03 -.187E-03 -.851E-04 0.457E+02 -.373E+02 0.198E+03 -.501E+02 0.421E+02 -.203E+03 0.442E+01 -.488E+01 0.437E+01 -.111E-04 0.295E-03 -.558E-04 0.457E+02 0.373E+02 0.198E+03 -.501E+02 -.421E+02 -.203E+03 0.442E+01 0.488E+01 0.437E+01 -.111E-04 -.295E-03 -.558E-04 -.169E+02 -.708E-14 0.146E+03 0.197E+02 0.189E-14 -.153E+03 -.278E+01 0.000E+00 0.677E+01 -.296E-03 -.126E-12 0.328E-03 0.630E+02 -.163E-12 -.207E+03 -.705E+02 0.135E-14 0.211E+03 0.746E+01 0.000E+00 -.412E+01 -.309E-04 0.230E-12 -.269E-03 0.852E+02 -.170E-12 0.525E+02 -.935E+02 -.111E-14 -.531E+02 0.824E+01 0.000E+00 0.570E+00 0.435E-03 -.864E-13 0.518E-03 -.821E+02 0.814E-13 -.208E+03 0.886E+02 -.805E-15 0.213E+03 -.651E+01 0.000E+00 -.549E+01 0.104E-03 0.188E-12 0.226E-03 ----------------------------------------------------------------------------------------------- 0.645E+02 0.561E-10 0.132E+03 -.398E-12 -.233E-12 0.443E-11 -.645E+02 0.000E+00 -.132E+03 -.361E-01 0.848E-12 -.599E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.93361 8.02780 1.58111 0.001293 0.000000 -0.008417 4.45465 8.02780 4.09758 -0.002715 0.000000 0.003232 5.59243 13.19000 4.55101 0.002625 0.005285 -0.001089 5.59243 2.86560 4.55101 0.002625 -0.005285 -0.001089 0.03616 0.00000 4.20216 -0.005546 0.000000 -0.000144 3.42094 0.00000 1.33909 -0.002074 0.000000 0.002334 2.87727 4.95602 2.19107 -0.005005 -0.004900 -0.004885 2.87727 11.09958 2.19107 -0.005005 0.004900 -0.004885 8.88144 12.18586 3.26354 -0.008312 0.019193 0.006190 8.88144 3.86974 3.26354 -0.008312 -0.019193 0.006190 1.39508 12.18397 7.97670 -0.016165 0.005570 -0.005982 1.39508 3.87163 7.97670 -0.016165 -0.005570 -0.005982 8.39911 0.00000 8.23176 -0.005600 0.000000 0.020315 3.46751 8.02780 7.99083 0.006924 0.000000 0.017946 6.15025 11.80997 8.21236 0.004875 -0.009298 0.016346 6.15025 4.24563 8.21236 0.004875 0.009298 0.016346 8.52622 13.35996 6.15478 0.090893 -0.011495 -0.017934 8.52622 2.69564 6.15478 0.090893 0.011495 -0.017934 3.78822 10.75544 5.95615 -0.033184 -0.049424 -0.020678 3.78822 5.30016 5.95615 -0.033184 0.049424 -0.020678 8.52354 13.27824 9.89677 0.019563 0.008295 -0.111157 8.52354 2.77736 9.89677 0.019563 -0.008295 -0.111157 3.55725 10.76023 9.82229 0.004168 -0.046369 0.028072 3.55725 5.29537 9.82229 0.004168 0.046369 0.028072 1.37293 8.02780 2.80007 0.002185 0.000000 -0.005476 7.54337 8.02780 4.89629 0.003165 0.000000 -0.004435 2.77498 14.11881 3.69183 -0.002180 0.000030 -0.000487 2.77498 1.93679 3.69183 -0.002180 -0.000030 -0.000487 6.45638 0.00000 1.98651 -0.000176 0.000000 0.003579 0.41761 0.00000 1.02162 0.000682 0.000000 -0.001588 5.69343 5.70243 1.18444 0.001461 0.004664 -0.003104 5.69343 10.35317 1.18444 0.001461 -0.004664 -0.003104 4.73916 11.68488 6.60696 -0.041857 -0.054698 -0.049592 4.73916 4.37072 6.60696 -0.041857 0.054698 -0.049592 9.48532 12.27988 6.43815 -0.038288 0.037640 -0.015054 9.48532 3.77572 6.43815 -0.038288 -0.037640 -0.015054 7.18531 13.06825 6.66108 -0.046451 -0.014966 0.019252 7.18531 2.98735 6.66108 -0.046451 0.014966 0.019252 9.03790 14.68368 6.60885 -0.006556 -0.003505 0.012790 9.03790 1.37192 6.60885 -0.006556 0.003505 0.012790 3.98721 9.36431 6.42496 0.003140 0.082966 -0.032809 3.98721 6.69129 6.42496 0.003140 -0.082966 -0.032809 2.37202 11.20701 6.20497 0.065912 -0.000683 -0.001731 2.37202 4.84859 6.20497 0.065912 0.000683 -0.001731 8.41438 13.49155 4.62663 0.007301 -0.018884 0.002025 8.41438 2.56405 4.62663 0.007301 0.018884 0.002025 4.03353 10.77687 4.47424 0.010919 0.011234 0.079005 4.03353 5.27873 4.47424 0.010919 -0.011234 0.079005 1.51174 8.02780 7.10363 -0.025874 0.000000 -0.004298 7.79298 10.51153 3.21855 0.030657 0.007970 -0.002303 7.79298 5.54407 3.21855 0.030657 -0.007970 -0.002303 2.09163 14.01468 7.10159 0.021760 0.008993 -0.003996 2.09163 2.04092 7.10159 0.021760 -0.008993 -0.003996 7.28218 10.14367 7.48459 -0.030348 0.003239 0.001820 7.28218 5.91193 7.48459 -0.030348 -0.003239 0.001820 0.80550 10.99753 4.01083 -0.002240 0.003279 -0.014005 0.80550 5.05807 4.01083 -0.002240 -0.003279 -0.014005 2.95760 11.99252 9.17991 -0.012844 0.033505 -0.020030 2.95760 4.06308 9.17991 -0.012844 -0.033505 -0.020030 7.74606 12.06695 9.42369 -0.010408 -0.023250 0.010564 7.74606 3.98865 9.42369 -0.010408 0.023250 0.010564 0.23992 13.24400 9.19453 0.015973 -0.007273 0.019026 0.23992 2.81160 9.19453 0.015973 0.007273 0.019026 7.77411 14.50496 9.37991 -0.028655 0.041081 -0.002850 7.77411 1.55064 9.37991 -0.028655 -0.041081 -0.002850 2.84134 9.56794 9.15490 0.007687 0.007270 -0.001914 2.84134 6.48766 9.15490 0.007687 -0.007270 -0.001914 4.99126 10.71411 9.41887 0.013758 0.003136 -0.003233 4.99126 5.34149 9.41887 0.013758 -0.003136 -0.003233 8.64941 13.31587 11.32906 0.008088 -0.001809 0.080668 8.64941 2.73973 11.32906 0.008088 0.001809 0.080668 3.36736 10.72950 11.24632 0.004040 0.006906 -0.014414 3.36736 5.32610 11.24632 0.004040 -0.006906 -0.014414 5.35579 8.02780 8.73698 -0.037135 0.000000 0.001335 6.51980 0.00000 7.33384 -0.026792 0.000000 -0.002109 0.75021 0.00000 8.81546 0.005760 0.000000 -0.000949 0.59614 2.95607 2.00631 -0.011436 0.024379 -0.010135 0.59614 13.09953 2.00631 -0.011436 -0.024379 -0.010135 5.28232 13.63939 8.74126 0.000457 -0.000283 -0.000043 5.28232 2.41621 8.74126 0.000457 0.000283 -0.000043 0.41169 10.38550 8.60760 0.018530 -0.005901 -0.009235 0.41169 5.67010 8.60760 0.018530 0.005901 -0.009235 7.30088 3.10682 2.05671 0.001923 -0.005580 -0.000808 7.30088 12.94878 2.05671 0.001923 0.005580 -0.000808 5.35422 0.00000 4.81114 0.038996 0.000000 -0.004896 1.01326 0.00000 11.39494 0.018040 0.000000 -0.038058 1.29255 8.02780 6.15994 0.004665 0.000000 -0.006784 0.67525 8.02780 7.59814 -0.007221 0.000000 0.023387 6.94747 10.46749 2.66957 -0.024686 -0.003807 -0.017255 6.94747 5.58811 2.66957 -0.024686 0.003807 -0.017255 7.75811 9.79189 3.90847 -0.004363 -0.020891 0.009039 7.75811 6.26371 3.90847 -0.004363 0.020891 0.009039 2.40545 13.82868 6.19447 -0.007367 0.002477 0.008683 2.40545 2.22692 6.19447 -0.007367 -0.002477 0.008683 1.20564 14.44203 6.99354 -0.014042 -0.005773 0.002340 1.20564 1.61357 6.99354 -0.014042 0.005773 0.002340 8.24311 10.26780 7.65227 0.046602 -0.000424 0.023681 8.24311 5.78780 7.65227 0.046602 0.000424 0.023681 7.19486 9.68322 6.62974 0.004932 -0.011228 -0.012689 7.19486 6.37238 6.62974 0.004932 0.011228 -0.012689 0.79584 10.02471 3.85721 -0.001541 -0.016951 -0.007561 0.79584 6.03089 3.85721 -0.001541 0.016951 -0.007561 1.31330 11.14418 4.87485 0.009807 0.010559 0.019032 1.31330 4.91142 4.87485 0.009807 -0.010559 0.019032 5.45910 8.02780 9.70283 0.007211 0.000000 -0.015305 6.24465 8.02780 8.35338 0.026485 0.000000 -0.014767 6.17448 0.00000 6.41639 0.008110 0.000000 -0.006530 0.91629 0.00000 9.80964 -0.020389 0.000000 0.008042 5.74144 0.00000 7.91570 0.012905 0.000000 0.004817 1.62153 0.00000 8.39352 0.009487 0.000000 -0.007484 1.35634 2.59688 2.57178 0.011681 -0.008680 0.013712 1.35634 13.45872 2.57178 0.011681 0.008680 0.013712 0.32489 2.14755 1.48991 -0.006740 -0.011890 -0.001289 0.32489 13.90805 1.48991 -0.006740 0.011890 -0.001289 4.50873 13.42878 9.30571 -0.006938 -0.003932 -0.008346 4.50873 2.62682 9.30571 -0.006938 0.003932 -0.008346 6.01319 14.06918 9.26088 0.006283 0.003396 -0.002835 6.01319 1.98642 9.26088 0.006283 -0.003396 -0.002835 9.46968 10.69546 9.36417 -0.003923 0.008512 0.024235 9.46968 5.36014 9.36417 -0.003923 -0.008512 0.024235 1.24189 9.92355 8.96791 0.006510 -0.000439 0.000409 1.24189 6.13205 8.96791 0.006510 0.000439 0.000409 7.12447 2.15848 1.83223 -0.002753 0.014353 0.002744 7.12447 13.89712 1.83223 -0.002753 -0.014353 0.002744 6.73971 3.69954 1.50077 -0.001409 -0.001947 0.005576 6.73971 12.35606 1.50077 -0.001409 0.001947 0.005576 5.70885 0.00000 3.87654 -0.010626 0.000000 0.014648 0.17792 0.00000 11.88906 -0.064588 0.000000 0.029116 4.38141 0.00000 4.72199 -0.035368 0.000000 -0.003291 1.73818 0.00000 12.03634 -0.005520 0.000000 0.020250 ----------------------------------------------------------------------------------- total drift: -0.041322 0.000000 0.021542 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4599680615 eV energy without entropy= -680.4599680615 energy(sigma->0) = -680.45996806 d Force = 0.2145458E-03[-0.638E-03, 0.107E-02] d Energy = 0.2341940E-03-0.196E-04 d Force = 0.3193192E+01[ 0.321E+01, 0.318E+01] d Ewald = 0.3193192E+01-0.121E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4222805E-03 (-0.1500838E-01) number of electron 559.9999988 magnetization augmentation part 34.9585899 magnetization free energy = -0.670924320085E+03 energy without entropy= -0.670924320085E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3027922E-03 (-0.3613326E-03) number of electron 559.9999988 magnetization augmentation part 34.9581630 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9341 0.9341 free energy = -0.670924622877E+03 energy without entropy= -0.670924622877E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2309299E-04 (-0.1026909E-04) number of electron 559.9999988 magnetization augmentation part 34.9585573 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3181 1.0091 1.6272 free energy = -0.670924599784E+03 energy without entropy= -0.670924599784E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1408473E-05 (-0.7382320E-05) number of electron 559.9999988 magnetization augmentation part 34.9585573 magnetization free energy = -0.670924598376E+03 energy without entropy= -0.670924598376E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1043 2 -39.8281 3 -39.5911 4 -39.5911 5 -39.9207 6 -40.5889 7 -40.5005 8 -40.5005 9 -44.2145 10 -44.2145 11 -42.3851 12 -42.3851 13 -42.3447 14 -42.3687 15 -42.3163 16 -42.3163 17 -99.0724 18 -99.0724 19 -98.7534 20 -98.7534 21 -97.1091 22 -97.1091 23 -97.1910 24 -97.1910 25 -98.1891 26 -98.3728 27 -98.1992 28 -98.1992 29 -98.1016 30 -97.5100 31 -98.1388 32 -98.1388 33 -78.2987 34 -78.2987 35 -78.5215 36 -78.5215 37 -78.5212 38 -78.5212 39 -78.6858 40 -78.6858 41 -78.2919 42 -78.2919 43 -78.4304 44 -78.4304 45 -78.9675 46 -78.9675 47 -78.2789 48 -78.2789 49 -79.3801 50 -80.3141 51 -80.3141 52 -78.9202 53 -78.9202 54 -79.0331 55 -79.0331 56 -79.9994 57 -79.9994 58 -77.0012 59 -77.0012 60 -76.8926 61 -76.8926 62 -76.8291 63 -76.8291 64 -76.9940 65 -76.9940 66 -77.1704 67 -77.1704 68 -76.9090 69 -76.9090 70 -76.2017 71 -76.2017 72 -76.2594 73 -76.2594 74 -78.5331 75 -78.6335 76 -77.9888 77 -80.2205 78 -80.2205 79 -78.1531 80 -78.1531 81 -78.5194 82 -78.5194 83 -80.3591 84 -80.3591 85 -79.5638 86 -77.9642 87 -43.4430 88 -43.2064 89 -43.3342 90 -43.3342 91 -43.5639 92 -43.5639 93 -42.7843 94 -42.7843 95 -42.4280 96 -42.4280 97 -42.4657 98 -42.4657 99 -42.9130 100 -42.9130 101 -43.6501 102 -43.6501 103 -42.6662 104 -42.6662 105 -42.3527 106 -42.5058 107 -42.3452 108 -40.8735 109 -42.5676 110 -42.2832 111 -43.2394 112 -43.2394 113 -43.4136 114 -43.4136 115 -41.7588 116 -41.7588 117 -41.4274 118 -41.4274 119 -42.1352 120 -42.1352 121 -41.3636 122 -41.3636 123 -43.6692 124 -43.6692 125 -43.7932 126 -43.7932 127 -42.9002 128 -41.7727 129 -43.4481 130 -42.0479 E-fermi : -2.6590 XC(G=0): -3.8750 alpha+bet : -3.0568 Fermi energy: -2.6590091300 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8050 2.00000 2 -33.3039 2.00000 3 -33.2232 2.00000 4 -33.2232 2.00000 5 -32.6369 2.00000 6 -32.5558 2.00000 7 -32.3338 2.00000 8 -32.3334 2.00000 9 -27.4995 2.00000 10 -27.4922 2.00000 11 -27.0963 2.00000 12 -27.0887 2.00000 13 -25.5511 2.00000 14 -25.5447 2.00000 15 -25.4662 2.00000 16 -25.4607 2.00000 17 -25.0034 2.00000 18 -25.0014 2.00000 19 -24.8041 2.00000 20 -24.8014 2.00000 21 -24.7640 2.00000 22 -24.7622 2.00000 23 -24.5240 2.00000 24 -24.5222 2.00000 25 -24.2379 2.00000 26 -24.0992 2.00000 27 -23.7436 2.00000 28 -23.7153 2.00000 29 -23.7100 2.00000 30 -23.6949 2.00000 31 -23.3925 2.00000 32 -23.3515 2.00000 33 -23.3366 2.00000 34 -23.2979 2.00000 35 -23.2928 2.00000 36 -23.2594 2.00000 37 -23.1882 2.00000 38 -23.1730 2.00000 39 -23.0829 2.00000 40 -23.0765 2.00000 41 -23.0236 2.00000 42 -22.9703 2.00000 43 -22.9116 2.00000 44 -22.8938 2.00000 45 -22.8651 2.00000 46 -22.7715 2.00000 47 -22.7689 2.00000 48 -22.7547 2.00000 49 -22.7508 2.00000 50 -22.4264 2.00000 51 -21.4728 2.00000 52 -21.4629 2.00000 53 -21.4038 2.00000 54 -21.3977 2.00000 55 -21.3474 2.00000 56 -21.3385 2.00000 57 -21.3191 2.00000 58 -21.2954 2.00000 59 -21.2761 2.00000 60 -21.2648 2.00000 61 -21.2579 2.00000 62 -21.2409 2.00000 63 -18.0078 2.00000 64 -17.9010 2.00000 65 -17.8325 2.00000 66 -17.7932 2.00000 67 -17.7776 2.00000 68 -17.6843 2.00000 69 -17.6692 2.00000 70 -17.3165 2.00000 71 -17.2463 2.00000 72 -17.1793 2.00000 73 -17.1552 2.00000 74 -16.8326 2.00000 75 -16.7872 2.00000 76 -16.7669 2.00000 77 -16.7415 2.00000 78 -16.7265 2.00000 79 -16.7177 2.00000 80 -16.6516 2.00000 81 -16.6500 2.00000 82 -16.5416 2.00000 83 -16.1636 2.00000 84 -16.1538 2.00000 85 -16.0918 2.00000 86 -16.0650 2.00000 87 -16.0558 2.00000 88 -16.0366 2.00000 89 -15.8955 2.00000 90 -15.8783 2.00000 91 -15.8570 2.00000 92 -15.8501 2.00000 93 -15.8367 2.00000 94 -15.8315 2.00000 95 -13.4695 2.00000 96 -13.3139 2.00000 97 -13.2049 2.00000 98 -13.1225 2.00000 99 -13.0068 2.00000 100 -12.8377 2.00000 101 -12.6665 2.00000 102 -12.5690 2.00000 103 -12.4228 2.00000 104 -12.3716 2.00000 105 -12.2471 2.00000 106 -12.2370 2.00000 107 -12.1694 2.00000 108 -12.0292 2.00000 109 -11.8482 2.00000 110 -11.8378 2.00000 111 -11.7261 2.00000 112 -11.6573 2.00000 113 -11.6503 2.00000 114 -11.5989 2.00000 115 -11.5423 2.00000 116 -11.3542 2.00000 117 -11.3115 2.00000 118 -11.1749 2.00000 119 -11.0874 2.00000 120 -11.0216 2.00000 121 -10.9584 2.00000 122 -10.9498 2.00000 123 -10.8845 2.00000 124 -10.8504 2.00000 125 -10.7526 2.00000 126 -10.7475 2.00000 127 -10.7061 2.00000 128 -10.6547 2.00000 129 -10.5975 2.00000 130 -10.5924 2.00000 131 -10.4968 2.00000 132 -10.4303 2.00000 133 -10.4002 2.00000 134 -10.2192 2.00000 135 -10.1832 2.00000 136 -10.1010 2.00000 137 -10.0861 2.00000 138 -10.0603 2.00000 139 -9.9687 2.00000 140 -9.9507 2.00000 141 -9.6957 2.00000 142 -9.6565 2.00000 143 -9.5241 2.00000 144 -9.4282 2.00000 145 -9.3674 2.00000 146 -9.3664 2.00000 147 -9.3559 2.00000 148 -9.2710 2.00000 149 -9.2267 2.00000 150 -8.9720 2.00000 151 -8.9609 2.00000 152 -8.8990 2.00000 153 -8.8850 2.00000 154 -8.6969 2.00000 155 -8.4062 2.00000 156 -8.3640 2.00000 157 -8.3516 2.00000 158 -8.3093 2.00000 159 -8.2198 2.00000 160 -8.1593 2.00000 161 -8.0396 2.00000 162 -8.0032 2.00000 163 -7.9632 2.00000 164 -7.8910 2.00000 165 -7.8864 2.00000 166 -7.8367 2.00000 167 -7.8071 2.00000 168 -7.7692 2.00000 169 -7.7333 2.00000 170 -7.6549 2.00000 171 -7.6482 2.00000 172 -7.5838 2.00000 173 -7.5042 2.00000 174 -7.4577 2.00000 175 -7.4515 2.00000 176 -7.3392 2.00000 177 -7.3299 2.00000 178 -7.2870 2.00000 179 -7.2863 2.00000 180 -7.2461 2.00000 181 -7.2182 2.00000 182 -7.2065 2.00000 183 -7.1754 2.00000 184 -7.1077 2.00000 185 -7.0794 2.00000 186 -7.0648 2.00000 187 -6.9948 2.00000 188 -6.9777 2.00000 189 -6.9307 2.00000 190 -6.9108 2.00000 191 -6.9035 2.00000 192 -6.8375 2.00000 193 -6.7634 2.00000 194 -6.7176 2.00000 195 -6.6958 2.00000 196 -6.6580 2.00000 197 -6.6218 2.00000 198 -6.5492 2.00000 199 -6.4440 2.00000 200 -6.4264 2.00000 201 -6.4168 2.00000 202 -6.3471 2.00000 203 -6.2347 2.00000 204 -6.2314 2.00000 205 -6.2110 2.00000 206 -6.1326 2.00000 207 -6.1257 2.00000 208 -6.0927 2.00000 209 -6.0807 2.00000 210 -6.0711 2.00000 211 -6.0520 2.00000 212 -6.0336 2.00000 213 -6.0270 2.00000 214 -6.0090 2.00000 215 -6.0069 2.00000 216 -5.9849 2.00000 217 -5.9603 2.00000 218 -5.9379 2.00000 219 -5.9296 2.00000 220 -5.8917 2.00000 221 -5.8870 2.00000 222 -5.8781 2.00000 223 -5.8279 2.00000 224 -5.8206 2.00000 225 -5.7937 2.00000 226 -5.7787 2.00000 227 -5.7727 2.00000 228 -5.7318 2.00000 229 -5.7116 2.00000 230 -5.6818 2.00000 231 -5.6544 2.00000 232 -5.6403 2.00000 233 -5.6310 2.00000 234 -5.5334 2.00000 235 -5.5035 2.00000 236 -5.4705 2.00000 237 -5.3946 2.00000 238 -5.3100 2.00000 239 -5.2852 2.00000 240 -5.2550 2.00000 241 -5.2014 2.00000 242 -5.1719 2.00000 243 -5.1463 2.00000 244 -5.1412 2.00000 245 -5.1292 2.00000 246 -5.0961 2.00000 247 -5.0910 2.00000 248 -5.0803 2.00000 249 -5.0563 2.00000 250 -5.0400 2.00000 251 -5.0184 2.00000 252 -5.0135 2.00000 253 -4.9919 2.00000 254 -4.9844 2.00000 255 -4.9611 2.00000 256 -4.9152 2.00000 257 -4.8846 2.00000 258 -4.8347 2.00000 259 -4.8080 2.00000 260 -4.8079 2.00000 261 -4.7887 2.00000 262 -4.7471 2.00000 263 -4.7351 2.00000 264 -4.7134 2.00000 265 -4.6858 2.00000 266 -4.5750 2.00000 267 -4.4758 2.00000 268 -4.3711 2.00000 269 -3.8814 2.00000 270 -3.7088 2.00000 271 -3.6067 2.00000 272 -3.4674 2.00000 273 -3.1206 2.00000 274 -3.0719 2.00000 275 -3.0683 2.00000 276 -3.0395 2.00000 277 -3.0329 2.00000 278 -2.9529 2.00000 279 -2.9215 2.00000 280 -2.9055 2.00000 281 -0.5685 0.00000 282 0.2161 0.00000 283 0.2525 0.00000 284 0.7010 0.00000 285 1.1247 0.00000 286 1.1685 0.00000 287 1.1964 0.00000 288 1.3516 0.00000 289 1.4602 0.00000 290 1.5524 0.00000 291 1.7165 0.00000 292 1.7522 0.00000 293 1.8104 0.00000 294 1.8546 0.00000 295 1.9673 0.00000 296 2.0342 0.00000 297 2.0811 0.00000 298 2.1813 0.00000 299 2.2307 0.00000 300 2.2474 0.00000 301 2.3379 0.00000 302 2.3800 0.00000 303 2.4368 0.00000 304 2.4647 0.00000 305 2.5698 0.00000 306 2.6322 0.00000 307 2.6996 0.00000 308 2.7767 0.00000 309 2.7905 0.00000 310 2.8062 0.00000 311 2.8487 0.00000 312 2.8634 0.00000 313 2.9019 0.00000 314 2.9633 0.00000 315 3.0457 0.00000 316 3.0516 0.00000 317 3.1345 0.00000 318 3.1600 0.00000 319 3.1689 0.00000 320 3.1977 0.00000 321 3.2832 0.00000 322 3.2846 0.00000 323 3.3351 0.00000 324 3.3727 0.00000 325 3.4224 0.00000 326 3.4243 0.00000 327 3.4953 0.00000 328 3.4966 0.00000 329 3.5555 0.00000 330 3.5605 0.00000 331 3.6128 0.00000 332 3.6632 0.00000 333 3.6648 0.00000 334 3.7108 0.00000 335 3.7218 0.00000 336 3.7416 0.00000 337 3.7800 0.00000 338 3.8109 0.00000 339 3.8684 0.00000 340 3.8884 0.00000 341 3.9210 0.00000 342 3.9315 0.00000 343 3.9885 0.00000 344 4.0113 0.00000 345 4.0246 0.00000 346 4.0485 0.00000 347 4.0489 0.00000 348 4.0872 0.00000 349 4.1147 0.00000 350 4.1246 0.00000 351 4.1778 0.00000 352 4.1818 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8050 2.00000 2 -33.3039 2.00000 3 -33.2232 2.00000 4 -33.2232 2.00000 5 -32.6369 2.00000 6 -32.5558 2.00000 7 -32.3338 2.00000 8 -32.3334 2.00000 9 -27.4994 2.00000 10 -27.4921 2.00000 11 -27.0964 2.00000 12 -27.0888 2.00000 13 -25.5501 2.00000 14 -25.5438 2.00000 15 -25.4672 2.00000 16 -25.4617 2.00000 17 -25.0035 2.00000 18 -25.0015 2.00000 19 -24.8042 2.00000 20 -24.8014 2.00000 21 -24.7641 2.00000 22 -24.7623 2.00000 23 -24.5236 2.00000 24 -24.5218 2.00000 25 -24.2379 2.00000 26 -24.0992 2.00000 27 -23.7426 2.00000 28 -23.7143 2.00000 29 -23.7126 2.00000 30 -23.6971 2.00000 31 -23.3919 2.00000 32 -23.3504 2.00000 33 -23.3345 2.00000 34 -23.2981 2.00000 35 -23.2916 2.00000 36 -23.2594 2.00000 37 -23.1884 2.00000 38 -23.1732 2.00000 39 -23.0805 2.00000 40 -23.0751 2.00000 41 -23.0236 2.00000 42 -22.9716 2.00000 43 -22.9142 2.00000 44 -22.8955 2.00000 45 -22.8650 2.00000 46 -22.7710 2.00000 47 -22.7684 2.00000 48 -22.7554 2.00000 49 -22.7516 2.00000 50 -22.4264 2.00000 51 -21.4693 2.00000 52 -21.4596 2.00000 53 -21.3920 2.00000 54 -21.3890 2.00000 55 -21.3547 2.00000 56 -21.3429 2.00000 57 -21.3252 2.00000 58 -21.3008 2.00000 59 -21.2770 2.00000 60 -21.2663 2.00000 61 -21.2590 2.00000 62 -21.2418 2.00000 63 -18.0113 2.00000 64 -17.9010 2.00000 65 -17.8327 2.00000 66 -17.7861 2.00000 67 -17.7780 2.00000 68 -17.6911 2.00000 69 -17.6798 2.00000 70 -17.3160 2.00000 71 -17.2460 2.00000 72 -17.1542 2.00000 73 -17.1474 2.00000 74 -16.8326 2.00000 75 -16.7869 2.00000 76 -16.7669 2.00000 77 -16.7408 2.00000 78 -16.7267 2.00000 79 -16.7193 2.00000 80 -16.6504 2.00000 81 -16.6494 2.00000 82 -16.5623 2.00000 83 -16.1625 2.00000 84 -16.1546 2.00000 85 -16.0920 2.00000 86 -16.0666 2.00000 87 -16.0565 2.00000 88 -16.0365 2.00000 89 -15.8947 2.00000 90 -15.8787 2.00000 91 -15.8570 2.00000 92 -15.8483 2.00000 93 -15.8373 2.00000 94 -15.8316 2.00000 95 -13.4182 2.00000 96 -13.2617 2.00000 97 -13.1942 2.00000 98 -13.1307 2.00000 99 -13.0654 2.00000 100 -12.9239 2.00000 101 -12.6628 2.00000 102 -12.5685 2.00000 103 -12.4196 2.00000 104 -12.3697 2.00000 105 -12.2472 2.00000 106 -12.2359 2.00000 107 -12.1701 2.00000 108 -12.0271 2.00000 109 -11.8707 2.00000 110 -11.8656 2.00000 111 -11.7421 2.00000 112 -11.6536 2.00000 113 -11.6179 2.00000 114 -11.5269 2.00000 115 -11.5260 2.00000 116 -11.3487 2.00000 117 -11.3201 2.00000 118 -11.1986 2.00000 119 -11.0963 2.00000 120 -11.0590 2.00000 121 -10.9254 2.00000 122 -10.8999 2.00000 123 -10.8884 2.00000 124 -10.8451 2.00000 125 -10.8026 2.00000 126 -10.7962 2.00000 127 -10.7459 2.00000 128 -10.6604 2.00000 129 -10.5880 2.00000 130 -10.5697 2.00000 131 -10.4441 2.00000 132 -10.4345 2.00000 133 -10.3804 2.00000 134 -10.1857 2.00000 135 -10.1723 2.00000 136 -10.0968 2.00000 137 -10.0958 2.00000 138 -10.0633 2.00000 139 -9.9823 2.00000 140 -9.9460 2.00000 141 -9.7152 2.00000 142 -9.6787 2.00000 143 -9.5355 2.00000 144 -9.4318 2.00000 145 -9.4040 2.00000 146 -9.3611 2.00000 147 -9.3030 2.00000 148 -9.2676 2.00000 149 -9.1191 2.00000 150 -9.0388 2.00000 151 -8.9656 2.00000 152 -8.9343 2.00000 153 -8.8834 2.00000 154 -8.6712 2.00000 155 -8.4486 2.00000 156 -8.4012 2.00000 157 -8.3766 2.00000 158 -8.2836 2.00000 159 -8.2121 2.00000 160 -8.1542 2.00000 161 -7.9905 2.00000 162 -7.9805 2.00000 163 -7.9522 2.00000 164 -7.9423 2.00000 165 -7.9122 2.00000 166 -7.8386 2.00000 167 -7.7729 2.00000 168 -7.7627 2.00000 169 -7.7288 2.00000 170 -7.6401 2.00000 171 -7.6292 2.00000 172 -7.5719 2.00000 173 -7.5027 2.00000 174 -7.4837 2.00000 175 -7.4752 2.00000 176 -7.4133 2.00000 177 -7.3954 2.00000 178 -7.2852 2.00000 179 -7.2312 2.00000 180 -7.2098 2.00000 181 -7.1781 2.00000 182 -7.1647 2.00000 183 -7.1190 2.00000 184 -7.0810 2.00000 185 -7.0659 2.00000 186 -7.0432 2.00000 187 -7.0219 2.00000 188 -6.9457 2.00000 189 -6.9423 2.00000 190 -6.8983 2.00000 191 -6.8980 2.00000 192 -6.8196 2.00000 193 -6.8173 2.00000 194 -6.7269 2.00000 195 -6.7247 2.00000 196 -6.7047 2.00000 197 -6.6652 2.00000 198 -6.5479 2.00000 199 -6.4606 2.00000 200 -6.3935 2.00000 201 -6.3433 2.00000 202 -6.3140 2.00000 203 -6.2695 2.00000 204 -6.2304 2.00000 205 -6.1987 2.00000 206 -6.1511 2.00000 207 -6.1173 2.00000 208 -6.0965 2.00000 209 -6.0608 2.00000 210 -6.0429 2.00000 211 -6.0417 2.00000 212 -6.0399 2.00000 213 -6.0248 2.00000 214 -6.0110 2.00000 215 -5.9982 2.00000 216 -5.9891 2.00000 217 -5.9732 2.00000 218 -5.9691 2.00000 219 -5.9439 2.00000 220 -5.9169 2.00000 221 -5.8758 2.00000 222 -5.8603 2.00000 223 -5.8548 2.00000 224 -5.8202 2.00000 225 -5.7947 2.00000 226 -5.7740 2.00000 227 -5.7690 2.00000 228 -5.7633 2.00000 229 -5.7289 2.00000 230 -5.6937 2.00000 231 -5.6741 2.00000 232 -5.6416 2.00000 233 -5.6022 2.00000 234 -5.4923 2.00000 235 -5.4722 2.00000 236 -5.4664 2.00000 237 -5.3819 2.00000 238 -5.3331 2.00000 239 -5.2745 2.00000 240 -5.2692 2.00000 241 -5.1785 2.00000 242 -5.1679 2.00000 243 -5.1665 2.00000 244 -5.1529 2.00000 245 -5.1488 2.00000 246 -5.1148 2.00000 247 -5.1135 2.00000 248 -5.1022 2.00000 249 -5.0784 2.00000 250 -5.0502 2.00000 251 -5.0367 2.00000 252 -5.0119 2.00000 253 -5.0055 2.00000 254 -4.9631 2.00000 255 -4.9053 2.00000 256 -4.9052 2.00000 257 -4.8918 2.00000 258 -4.8760 2.00000 259 -4.8219 2.00000 260 -4.8145 2.00000 261 -4.7960 2.00000 262 -4.7487 2.00000 263 -4.7484 2.00000 264 -4.7135 2.00000 265 -4.6935 2.00000 266 -4.5730 2.00000 267 -4.4757 2.00000 268 -4.3735 2.00000 269 -3.8261 2.00000 270 -3.6595 2.00000 271 -3.6550 2.00000 272 -3.5167 2.00000 273 -3.1243 2.00000 274 -3.0805 2.00000 275 -3.0628 2.00000 276 -3.0479 2.00000 277 -3.0036 2.00000 278 -2.9406 2.00000 279 -2.9376 2.00000 280 -2.9190 2.00000 281 -0.0776 0.00000 282 -0.0424 0.00000 283 0.5430 0.00000 284 0.7113 0.00000 285 0.7409 0.00000 286 0.9002 0.00000 287 0.9371 0.00000 288 1.2221 0.00000 289 1.6046 0.00000 290 1.7077 0.00000 291 1.7196 0.00000 292 1.7735 0.00000 293 1.8583 0.00000 294 1.8814 0.00000 295 1.9648 0.00000 296 2.0721 0.00000 297 2.1100 0.00000 298 2.1407 0.00000 299 2.2217 0.00000 300 2.3450 0.00000 301 2.3742 0.00000 302 2.4193 0.00000 303 2.5088 0.00000 304 2.5384 0.00000 305 2.5882 0.00000 306 2.6380 0.00000 307 2.6823 0.00000 308 2.6834 0.00000 309 2.7637 0.00000 310 2.7917 0.00000 311 2.8266 0.00000 312 2.8919 0.00000 313 2.9088 0.00000 314 2.9919 0.00000 315 3.0243 0.00000 316 3.0946 0.00000 317 3.1630 0.00000 318 3.1645 0.00000 319 3.2149 0.00000 320 3.2189 0.00000 321 3.2392 0.00000 322 3.2654 0.00000 323 3.2677 0.00000 324 3.3540 0.00000 325 3.3813 0.00000 326 3.4130 0.00000 327 3.4435 0.00000 328 3.4684 0.00000 329 3.5357 0.00000 330 3.5735 0.00000 331 3.6058 0.00000 332 3.6484 0.00000 333 3.6708 0.00000 334 3.7250 0.00000 335 3.7478 0.00000 336 3.7534 0.00000 337 3.7697 0.00000 338 3.7970 0.00000 339 3.7997 0.00000 340 3.8108 0.00000 341 3.8679 0.00000 342 3.8926 0.00000 343 3.9029 0.00000 344 3.9207 0.00000 345 3.9632 0.00000 346 4.0423 0.00000 347 4.0490 0.00000 348 4.0902 0.00000 349 4.1041 0.00000 350 4.1210 0.00000 351 4.1526 0.00000 352 4.1621 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.096 -0.000 0.001 -0.001 -0.000 0.001 -0.001 -1.096 -1.335 -0.000 0.003 -0.002 -0.000 0.003 -0.002 -0.000 -0.000 -18.264 0.000 0.000 -17.964 0.000 0.000 0.001 0.003 0.000 -18.268 0.007 0.000 -17.969 0.007 -0.001 -0.002 0.000 0.007 -18.261 0.000 0.007 -17.962 -0.000 -0.000 -17.964 0.000 0.000 -17.663 0.000 0.000 0.001 0.003 0.000 -17.969 0.007 0.000 -17.667 0.006 -0.001 -0.002 0.000 0.007 -17.962 0.000 0.006 -17.660 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 0.000 0.000 0.002 -0.000 0.000 0.002 -0.000 0.000 -0.003 -0.001 0.000 0.003 0.001 0.000 0.003 0.001 0.006 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.022 0.000 -0.047 0.022 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.197 0.000 -0.226 0.094 0.000 0.192 -0.079 0.000 0.000 -0.008 0.007 0.001 0.000 0.000 3.136 0.000 0.000 -1.127 0.000 0.000 0.057 -0.036 0.000 0.000 0.000 0.047 -0.226 0.000 2.642 0.361 0.000 -0.692 -0.290 0.000 0.000 -0.042 0.007 0.006 -0.022 0.094 0.000 0.361 3.158 0.000 -0.290 -1.128 0.000 0.000 -0.014 -0.025 -0.026 0.000 0.000 -1.127 0.000 0.000 1.128 0.000 0.000 -0.049 0.029 0.000 0.000 0.000 -0.047 0.192 0.000 -0.692 -0.290 0.000 0.750 0.221 0.000 0.000 0.034 -0.005 -0.006 0.022 -0.079 0.000 -0.290 -1.128 0.000 0.221 1.109 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.057 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.036 0.000 0.000 0.029 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.042 -0.014 0.000 0.034 0.012 0.000 0.000 0.005 -0.001 -0.000 -0.004 0.007 0.000 0.007 -0.025 0.000 -0.005 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.006 -0.026 0.000 -0.006 0.025 0.000 0.000 -0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130478 Edisp (eV): -9.53548 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127576.12993126836.63288************ -0.00000 0.00000 705.61070 Hartree136574.40946136531.27572************ 0.00000 -0.00000 440.06176 E(xc) -2505.54854 -2509.40560 -2506.58609 -0.00000 -0.00000 2.12683 Local ************************254985.01110 0.00000 -0.00000 -1097.48222 n-local -683.17003 -691.90119 -680.77125 0.00000 -0.00000 -2.80883 augment 154.25877 169.97998 156.12379 0.00000 -0.00000 -2.54708 Kinetic 10153.60793 10373.73050 10181.26197 -0.00000 -0.00000 -45.29554 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.69658 -11.24739 -8.36323 -0.00000 0.00000 0.42640 ------------------------------------------------------------------------------------- Total -5.21325 -6.10937 -3.53358 0.00000 0.00000 0.09201 in kB -2.16720 -2.53972 -1.46894 0.00000 0.00000 0.03825 external pressure = -2.06 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.609E+02 0.198E-11 0.133E+04 0.604E+02 0.339E-14 -.133E+04 0.605E+00 0.000E+00 -.135E+01 -.208E-04 -.265E-13 -.103E-03 -.484E+02 0.333E-11 0.870E+03 0.480E+02 -.185E-13 -.867E+03 0.445E+00 0.000E+00 -.319E+01 -.927E-03 0.194E-12 0.213E-02 0.881E+02 -.641E+02 0.675E+03 -.883E+02 0.637E+02 -.672E+03 0.116E+00 0.344E+00 -.244E+01 0.114E-02 0.964E-03 -.203E-02 0.881E+02 0.641E+02 0.675E+03 -.883E+02 -.637E+02 -.672E+03 0.116E+00 -.344E+00 -.244E+01 0.114E-02 -.964E-03 -.203E-02 -.861E+02 -.552E-12 0.774E+03 0.857E+02 -.351E-13 -.773E+03 0.368E+00 0.000E+00 -.620E+00 -.542E-03 -.637E-12 0.127E-02 -.594E+02 -.651E-12 0.135E+04 0.581E+02 -.142E-13 -.134E+04 0.128E+01 0.000E+00 -.252E+01 -.510E-03 0.444E-12 0.377E-03 -.500E+01 -.469E+02 0.135E+04 0.613E+01 0.473E+02 -.135E+04 -.104E+01 -.408E+00 -.305E+01 -.969E-03 -.609E-03 -.688E-03 -.500E+01 0.469E+02 0.135E+04 0.613E+01 -.473E+02 -.135E+04 -.104E+01 0.408E+00 -.305E+01 -.969E-03 0.609E-03 -.688E-03 -.568E+01 0.214E+02 0.231E+03 0.534E+01 -.207E+02 -.230E+03 0.338E+00 -.639E+00 -.110E+01 -.430E-04 0.508E-03 0.272E-03 -.568E+01 -.214E+02 0.231E+03 0.534E+01 0.207E+02 -.230E+03 0.338E+00 0.639E+00 -.110E+01 -.430E-04 -.508E-03 0.272E-03 -.134E+02 0.641E+01 -.130E+03 0.133E+02 -.581E+01 0.132E+03 0.486E-01 -.596E+00 -.195E+01 -.233E-03 -.975E-04 -.218E-03 -.134E+02 -.641E+01 -.130E+03 0.133E+02 0.581E+01 0.132E+03 0.486E-01 0.596E+00 -.195E+01 -.233E-03 0.975E-04 -.218E-03 0.105E+02 0.125E-12 -.153E+03 -.109E+02 0.668E-15 0.155E+03 0.294E+00 0.000E+00 -.147E+01 0.401E-03 -.256E-12 0.194E-03 0.490E+01 0.152E-12 -.137E+03 -.464E+01 -.654E-14 0.138E+03 -.257E+00 0.000E+00 -.126E+01 -.999E-04 0.366E-13 -.362E-03 -.704E+00 0.182E+02 -.152E+03 0.409E+00 -.181E+02 0.154E+03 0.284E+00 -.640E-01 -.187E+01 0.724E-03 -.225E-03 0.191E-03 -.704E+00 -.182E+02 -.152E+03 0.409E+00 0.181E+02 0.154E+03 0.284E+00 0.640E-01 -.187E+01 0.724E-03 0.225E-03 0.191E-03 0.529E+01 0.268E+02 0.790E+02 -.554E+01 -.289E+02 -.749E+02 0.313E+00 0.201E+01 -.414E+01 0.289E-02 0.237E-02 -.208E-02 0.529E+01 -.268E+02 0.790E+02 -.554E+01 0.289E+02 -.749E+02 0.313E+00 -.201E+01 -.414E+01 0.289E-02 -.237E-02 -.208E-02 -.241E+01 0.125E+02 0.106E+03 0.372E+01 -.131E+02 -.105E+03 -.132E+01 0.572E+00 -.567E+00 -.391E-02 -.311E-02 0.394E-02 -.241E+01 -.125E+02 0.106E+03 0.372E+01 0.131E+02 -.105E+03 -.132E+01 -.572E+00 -.567E+00 -.391E-02 0.311E-02 0.394E-02 0.217E+02 0.428E+02 -.860E+03 -.200E+02 -.433E+02 0.867E+03 -.175E+01 0.493E+00 -.691E+01 -.689E-03 0.592E-03 -.526E-02 0.217E+02 -.428E+02 -.860E+03 -.200E+02 0.433E+02 0.867E+03 -.175E+01 -.493E+00 -.691E+01 -.689E-03 -.592E-03 -.526E-02 -.685E+01 0.154E+02 -.847E+03 0.764E+01 -.141E+02 0.855E+03 -.820E+00 -.133E+01 -.767E+01 -.331E-02 -.169E-02 0.340E-02 -.685E+01 -.154E+02 -.847E+03 0.764E+01 0.141E+02 0.855E+03 -.820E+00 0.133E+01 -.767E+01 -.331E-02 0.169E-02 0.340E-02 0.127E+02 0.353E-11 0.864E+03 -.126E+02 -.161E-14 -.864E+03 -.160E+00 0.000E+00 0.117E+00 -.173E-04 0.264E-12 0.908E-03 -.669E+02 -.519E-11 0.288E+03 0.671E+02 0.829E-14 -.288E+03 -.177E+00 0.000E+00 -.787E+00 -.349E-03 0.665E-12 0.142E-04 -.483E+02 -.545E+02 0.622E+03 0.487E+02 0.547E+02 -.621E+03 -.336E+00 -.243E+00 -.692E+00 -.109E-02 -.293E-03 -.157E-03 -.483E+02 0.545E+02 0.622E+03 0.487E+02 -.547E+02 -.621E+03 -.336E+00 0.243E+00 -.692E+00 -.109E-02 0.293E-03 -.157E-03 0.137E+02 0.165E-11 0.100E+04 -.131E+02 0.711E-14 -.100E+04 -.598E+00 0.000E+00 0.564E+00 0.116E-02 0.208E-12 -.251E-03 0.272E+02 -.380E-11 0.110E+04 -.277E+02 -.138E-13 -.110E+04 0.564E+00 0.000E+00 0.617E+00 -.175E-03 -.897E-13 0.519E-03 0.478E+02 -.348E+02 0.110E+04 -.483E+02 0.352E+02 -.110E+04 0.522E+00 -.389E+00 0.102E+01 0.288E-04 0.230E-03 0.134E-03 0.478E+02 0.348E+02 0.110E+04 -.483E+02 -.352E+02 -.110E+04 0.522E+00 0.389E+00 0.102E+01 0.288E-04 -.230E-03 0.134E-03 -.138E+03 -.145E+03 -.144E+03 0.163E+03 0.175E+03 0.162E+03 -.253E+02 -.293E+02 -.181E+02 -.227E-02 -.503E-02 -.290E-02 -.138E+03 0.145E+03 -.144E+03 0.163E+03 -.175E+03 0.162E+03 -.253E+02 0.293E+02 -.181E+02 -.227E-02 0.503E-02 -.290E-02 -.127E+03 0.246E+03 -.271E+02 0.154E+03 -.282E+03 0.329E+02 -.270E+02 0.360E+02 -.583E+01 0.666E-03 0.134E-02 0.664E-03 -.127E+03 -.246E+03 -.271E+02 0.154E+03 0.282E+03 0.329E+02 -.270E+02 -.360E+02 -.583E+01 0.666E-03 -.134E-02 0.664E-03 0.236E+03 0.613E+02 -.131E+03 -.279E+03 -.677E+02 0.148E+03 0.426E+02 0.639E+01 -.162E+02 0.415E-02 -.122E-02 -.593E-03 0.236E+03 -.613E+02 -.131E+03 -.279E+03 0.677E+02 0.148E+03 0.426E+02 -.639E+01 -.162E+02 0.415E-02 0.122E-02 -.593E-03 -.917E+02 -.199E+03 -.851E+02 0.106E+03 0.237E+03 0.967E+02 -.143E+02 -.380E+02 -.116E+02 0.530E-03 0.958E-03 -.422E-04 -.917E+02 0.199E+03 -.851E+02 0.106E+03 -.237E+03 0.967E+02 -.143E+02 0.380E+02 -.116E+02 0.530E-03 -.958E-03 -.422E-04 -.642E+02 0.215E+03 -.670E+02 0.724E+02 -.255E+03 0.787E+02 -.821E+01 0.398E+02 -.118E+02 -.321E-02 -.471E-03 -.291E-02 -.642E+02 -.215E+03 -.670E+02 0.724E+02 0.255E+03 0.787E+02 -.821E+01 -.398E+02 -.118E+02 -.321E-02 0.471E-03 -.291E-02 0.203E+03 -.319E+02 0.102E+02 -.240E+03 0.431E+02 -.324E+01 0.376E+02 -.112E+02 -.698E+01 0.823E-03 0.108E-02 -.240E-03 0.203E+03 0.319E+02 0.102E+02 -.240E+03 -.431E+02 -.324E+01 0.376E+02 0.112E+02 -.698E+01 0.823E-03 -.108E-02 -.240E-03 0.157E+02 -.201E+02 0.612E+03 -.212E+02 0.306E+02 -.644E+03 0.541E+01 -.105E+02 0.328E+02 0.167E-02 0.551E-03 -.349E-03 0.157E+02 0.201E+02 0.612E+03 -.212E+02 -.306E+02 -.644E+03 0.541E+01 0.105E+02 0.328E+02 0.167E-02 -.551E-03 -.349E-03 -.670E+02 0.189E+02 0.651E+03 0.748E+02 -.180E+02 -.692E+03 -.778E+01 -.902E+00 0.412E+02 -.149E-02 -.645E-03 0.578E-02 -.670E+02 -.189E+02 0.651E+03 0.748E+02 0.180E+02 -.692E+03 -.778E+01 0.902E+00 0.412E+02 -.149E-02 0.645E-03 0.578E-02 0.130E+03 0.602E-12 -.164E+03 -.943E+02 0.534E-13 0.180E+03 -.362E+02 0.000E+00 -.161E+02 0.111E-02 0.789E-12 0.789E-03 -.372E+02 0.457E+02 0.626E+03 0.593E+02 -.280E+02 -.632E+03 -.221E+02 -.177E+02 0.551E+01 0.502E-03 -.300E-04 -.168E-03 -.372E+02 -.457E+02 0.626E+03 0.593E+02 0.280E+02 -.632E+03 -.221E+02 0.177E+02 0.551E+01 0.502E-03 0.300E-04 -.168E-03 -.186E+03 -.113E+03 -.221E+03 0.208E+03 0.110E+03 0.258E+03 -.220E+02 0.277E+01 -.368E+02 -.324E-02 -.504E-03 -.241E-04 -.186E+03 0.113E+03 -.221E+03 0.208E+03 -.110E+03 0.258E+03 -.220E+02 -.277E+01 -.368E+02 -.324E-02 0.504E-03 -.241E-04 -.230E+02 0.156E+03 -.302E+03 -.513E+01 -.149E+03 0.328E+03 0.281E+02 -.787E+01 -.260E+02 0.167E-02 -.913E-03 0.185E-02 -.230E+02 -.156E+03 -.302E+03 -.513E+01 0.149E+03 0.328E+03 0.281E+02 0.787E+01 -.260E+02 0.167E-02 0.913E-03 0.185E-02 0.479E+02 0.672E+02 0.542E+03 -.577E+02 -.423E+02 -.558E+03 0.980E+01 -.249E+02 0.161E+02 -.761E-03 0.520E-03 0.801E-03 0.479E+02 -.672E+02 0.542E+03 -.577E+02 0.423E+02 -.558E+03 0.980E+01 0.249E+02 0.161E+02 -.761E-03 -.520E-03 0.801E-03 0.737E+02 -.250E+03 -.651E+03 -.842E+02 0.285E+03 0.640E+03 0.105E+02 -.347E+02 0.114E+02 -.113E-03 -.773E-03 -.167E-02 0.737E+02 0.250E+03 -.651E+03 -.842E+02 -.285E+03 0.640E+03 0.105E+02 0.347E+02 0.114E+02 -.113E-03 0.773E-03 -.167E-02 0.133E+03 0.288E+03 -.748E+03 -.149E+03 -.321E+03 0.741E+03 0.161E+02 0.335E+02 0.634E+01 0.989E-03 -.237E-02 0.113E-02 0.133E+03 -.288E+03 -.748E+03 -.149E+03 0.321E+03 0.741E+03 0.161E+02 -.335E+02 0.634E+01 0.989E-03 0.237E-02 0.113E-02 -.261E+03 0.206E+02 -.651E+03 0.297E+03 -.155E+02 0.637E+03 -.361E+02 -.516E+01 0.138E+02 0.148E-02 0.419E-03 -.853E-03 -.261E+03 -.206E+02 -.651E+03 0.297E+03 0.155E+02 0.637E+03 -.361E+02 0.516E+01 0.138E+02 0.148E-02 -.419E-03 -.853E-03 0.183E+03 -.198E+03 -.725E+03 -.204E+03 0.226E+03 0.716E+03 0.208E+02 -.280E+02 0.822E+01 0.303E-04 0.313E-02 -.108E-02 0.183E+03 0.198E+03 -.725E+03 -.204E+03 -.226E+03 0.716E+03 0.208E+02 0.280E+02 0.822E+01 0.303E-04 -.313E-02 -.108E-02 0.135E+03 0.220E+03 -.661E+03 -.152E+03 -.247E+03 0.650E+03 0.171E+02 0.264E+02 0.111E+02 -.755E-04 -.722E-03 -.836E-03 0.135E+03 -.220E+03 -.661E+03 -.152E+03 0.247E+03 0.650E+03 0.171E+02 -.264E+02 0.111E+02 -.755E-04 0.722E-03 -.836E-03 -.280E+03 0.528E+02 -.747E+03 0.320E+03 -.601E+02 0.742E+03 -.399E+02 0.729E+01 0.525E+01 -.153E-02 -.233E-02 0.113E-02 -.280E+03 -.528E+02 -.747E+03 0.320E+03 0.601E+02 0.742E+03 -.399E+02 -.729E+01 0.525E+01 -.153E-02 0.233E-02 0.113E-02 -.129E+01 0.478E+02 -.125E+04 0.600E+01 -.468E+02 0.131E+04 -.472E+01 -.101E+01 -.532E+02 0.279E-03 -.299E-03 -.210E-02 -.129E+01 -.478E+02 -.125E+04 0.600E+01 0.468E+02 0.131E+04 -.472E+01 0.101E+01 -.532E+02 0.279E-03 0.299E-03 -.210E-02 0.324E+02 0.217E+02 -.125E+04 -.394E+02 -.229E+02 0.130E+04 0.708E+01 0.118E+01 -.536E+02 -.301E-03 0.601E-03 0.269E-02 0.324E+02 -.217E+02 -.125E+04 -.394E+02 0.229E+02 0.130E+04 0.708E+01 -.118E+01 -.536E+02 -.301E-03 -.601E-03 0.269E-02 -.130E+03 0.297E-12 -.602E+03 0.987E+02 -.125E-13 0.584E+03 0.312E+02 0.000E+00 0.185E+02 -.662E-03 0.121E-11 -.211E-02 0.139E+03 0.421E-13 -.260E+03 -.104E+03 -.280E-13 0.269E+03 -.355E+02 0.000E+00 -.865E+01 0.328E-02 -.454E-12 0.642E-03 -.143E+03 -.149E-11 -.570E+03 0.113E+03 -.200E-13 0.560E+03 0.308E+02 0.000E+00 0.102E+02 -.146E-02 -.685E-12 -.954E-03 -.242E+01 -.664E+02 0.901E+03 -.587E+01 0.988E+02 -.907E+03 0.829E+01 -.324E+02 0.551E+01 -.118E-02 -.682E-03 0.125E-02 -.242E+01 0.664E+02 0.901E+03 -.587E+01 -.988E+02 -.907E+03 0.829E+01 0.324E+02 0.551E+01 -.118E-02 0.682E-03 0.125E-02 0.125E+03 -.128E+03 -.574E+03 -.124E+03 0.128E+03 0.536E+03 -.366E+00 0.841E+00 0.384E+02 0.152E-02 -.439E-03 -.165E-03 0.125E+03 0.128E+03 -.574E+03 -.124E+03 -.128E+03 0.536E+03 -.366E+00 -.841E+00 0.384E+02 0.152E-02 0.439E-03 -.165E-03 0.101E+03 0.168E+03 -.538E+03 -.108E+03 -.170E+03 0.503E+03 0.706E+01 0.117E+01 0.356E+02 0.111E-02 0.106E-02 0.687E-03 0.101E+03 -.168E+03 -.538E+03 -.108E+03 0.170E+03 0.503E+03 0.706E+01 -.117E+01 0.356E+02 0.111E-02 -.106E-02 0.687E-03 0.138E+02 0.416E+01 0.866E+03 0.721E+01 0.556E+01 -.842E+03 -.211E+02 -.970E+01 -.238E+02 -.166E-03 -.241E-03 0.134E-02 0.138E+02 -.416E+01 0.866E+03 0.721E+01 -.556E+01 -.842E+03 -.211E+02 0.970E+01 -.238E+02 -.166E-03 0.241E-03 0.134E-02 0.626E+02 0.108E-11 0.277E+03 -.396E+02 -.844E-14 -.245E+03 -.230E+02 0.000E+00 -.322E+02 -.663E-03 0.245E-12 -.102E-02 -.133E+03 -.427E-13 -.943E+03 0.136E+03 0.287E-13 0.903E+03 -.330E+01 0.000E+00 0.399E+02 -.207E-02 -.170E-11 -.737E-03 0.408E+02 0.425E-13 0.888E+02 -.425E+02 -.109E-15 -.971E+02 0.171E+01 0.000E+00 0.832E+01 0.160E-03 0.955E-13 -.522E-04 0.909E+02 -.350E-12 -.893E+02 -.982E+02 -.130E-14 0.938E+02 0.718E+01 0.000E+00 -.452E+01 0.198E-04 0.151E-12 0.315E-03 0.535E+02 0.102E+02 0.150E+03 -.594E+02 -.105E+02 -.153E+03 0.579E+01 0.181E+00 0.380E+01 -.152E-04 0.236E-04 -.329E-04 0.535E+02 -.102E+02 0.150E+03 -.594E+02 0.105E+02 -.153E+03 0.579E+01 -.181E+00 0.380E+01 -.152E-04 -.236E-04 -.329E-04 -.159E+01 0.536E+02 0.305E+02 0.142E+01 -.589E+02 -.253E+02 0.142E+00 0.528E+01 -.520E+01 0.306E-04 -.394E-04 0.763E-04 -.159E+01 -.536E+02 0.305E+02 0.142E+01 0.589E+02 -.253E+02 0.142E+00 -.528E+01 -.520E+01 0.306E-04 0.394E-04 0.763E-04 -.426E+02 -.725E+01 0.731E+02 0.454E+02 0.565E+01 -.806E+02 -.284E+01 0.165E+01 0.754E+01 -.521E-03 -.744E-04 0.114E-03 -.426E+02 0.725E+01 0.731E+02 0.454E+02 -.565E+01 -.806E+02 -.284E+01 -.165E+01 0.754E+01 -.521E-03 0.744E-04 0.114E-03 0.199E+02 -.449E+02 -.174E+02 -.269E+02 0.483E+02 0.169E+02 0.704E+01 -.342E+01 0.572E+00 -.217E-03 -.858E-04 0.747E-05 0.199E+02 0.449E+02 -.174E+02 -.269E+02 -.483E+02 0.169E+02 0.704E+01 0.342E+01 0.572E+00 -.217E-03 0.858E-04 0.747E-05 -.651E+02 0.263E+02 -.623E+02 0.731E+02 -.252E+02 0.639E+02 -.789E+01 -.113E+01 -.160E+01 0.469E-03 0.125E-03 0.364E-03 -.651E+02 -.263E+02 -.623E+02 0.731E+02 0.252E+02 0.639E+02 -.789E+01 0.113E+01 -.160E+01 0.469E-03 -.125E-03 0.364E-03 -.351E+01 0.526E+02 0.520E+02 0.260E+01 -.566E+02 -.593E+02 0.942E+00 0.396E+01 0.721E+01 0.115E-03 -.203E-03 -.152E-03 -.351E+01 -.526E+02 0.520E+02 0.260E+01 0.566E+02 -.593E+02 0.942E+00 -.396E+01 0.721E+01 0.115E-03 0.203E-03 -.152E-03 0.913E+01 0.885E+02 0.980E+02 -.925E+01 -.965E+02 -.993E+02 0.128E+00 0.787E+01 0.132E+01 0.233E-04 -.182E-03 0.904E-04 0.913E+01 -.885E+02 0.980E+02 -.925E+01 0.965E+02 -.993E+02 0.128E+00 -.787E+01 0.132E+01 0.233E-04 0.182E-03 0.904E-04 -.151E+02 0.294E+01 0.137E+02 0.186E+02 -.178E+01 -.759E+01 -.347E+01 -.117E+01 -.603E+01 0.235E-03 0.173E-03 0.558E-03 -.151E+02 -.294E+01 0.137E+02 0.186E+02 0.178E+01 -.759E+01 -.347E+01 0.117E+01 -.603E+01 0.235E-03 -.173E-03 0.558E-03 -.347E+02 -.397E-12 -.220E+03 0.355E+02 -.529E-14 0.228E+03 -.719E+00 0.000E+00 -.850E+01 -.510E-04 0.101E-12 -.664E-04 -.951E+02 0.322E-12 -.582E+02 0.103E+03 0.478E-15 0.547E+02 -.780E+01 0.000E+00 0.352E+01 -.387E-04 0.170E-12 -.227E-03 0.441E+02 0.584E-13 0.531E+02 -.469E+02 -.722E-15 -.607E+02 0.273E+01 0.000E+00 0.764E+01 0.108E-03 -.518E-13 -.574E-03 -.396E+02 0.305E-12 -.179E+03 0.407E+02 0.133E-14 0.186E+03 -.105E+01 0.000E+00 -.698E+01 -.236E-03 -.181E-12 0.142E-03 0.935E+02 -.326E-12 -.115E+03 -.100E+03 -.532E-14 0.120E+03 0.668E+01 0.000E+00 -.520E+01 0.582E-04 -.597E-13 0.271E-03 -.105E+03 0.161E-12 -.520E+02 0.112E+03 -.985E-15 0.483E+02 -.763E+01 0.000E+00 0.375E+01 -.151E-03 -.112E-12 -.114E-03 -.509E+02 0.219E+02 0.969E+02 0.560E+02 -.243E+02 -.931E+02 -.511E+01 0.236E+01 -.380E+01 -.963E-04 -.105E-03 0.208E-03 -.509E+02 -.219E+02 0.969E+02 0.560E+02 0.243E+02 -.931E+02 -.511E+01 -.236E+01 -.380E+01 -.963E-04 0.105E-03 0.208E-03 0.197E+02 0.487E+02 0.193E+03 -.218E+02 -.549E+02 -.198E+03 0.210E+01 0.610E+01 0.402E+01 -.100E-03 -.663E-04 0.158E-03 0.197E+02 -.487E+02 0.193E+03 -.218E+02 0.549E+02 -.198E+03 0.210E+01 -.610E+01 0.402E+01 -.100E-03 0.663E-04 0.158E-03 0.627E+02 -.186E+02 -.167E+03 -.694E+02 0.168E+02 0.172E+03 0.663E+01 0.185E+01 -.448E+01 -.597E-03 -.212E-03 0.383E-03 0.627E+02 0.186E+02 -.167E+03 -.694E+02 -.168E+02 0.172E+03 0.663E+01 -.185E+01 -.448E+01 -.597E-03 0.212E-03 0.383E-03 -.975E+01 -.459E+02 -.162E+03 0.155E+02 0.493E+02 0.166E+03 -.578E+01 -.336E+01 -.379E+01 0.114E-02 0.361E-03 0.451E-03 -.975E+01 0.459E+02 -.162E+03 0.155E+02 -.493E+02 0.166E+03 -.578E+01 0.336E+01 -.379E+01 0.114E-02 -.361E-03 0.451E-03 0.454E+02 0.163E+02 -.188E+03 -.501E+02 -.137E+02 0.194E+03 0.468E+01 -.265E+01 -.616E+01 0.297E-03 0.416E-04 -.235E-03 0.454E+02 -.163E+02 -.188E+03 -.501E+02 0.137E+02 0.194E+03 0.468E+01 0.265E+01 -.616E+01 0.297E-03 -.416E-04 -.235E-03 -.115E+02 0.504E+02 -.134E+03 0.172E+02 -.535E+02 0.137E+03 -.561E+01 0.318E+01 -.229E+01 -.200E-03 0.178E-03 -.140E-03 -.115E+02 -.504E+02 -.134E+03 0.172E+02 0.535E+02 0.137E+03 -.561E+01 -.318E+01 -.229E+01 -.200E-03 -.178E-03 -.140E-03 0.176E+02 0.692E+02 0.167E+03 -.189E+02 -.768E+02 -.169E+03 0.127E+01 0.754E+01 0.165E+01 0.740E-04 0.179E-03 0.173E-03 0.176E+02 -.692E+02 0.167E+03 -.189E+02 0.768E+02 -.169E+03 0.127E+01 -.754E+01 0.165E+01 0.740E-04 -.179E-03 0.173E-03 0.457E+02 -.373E+02 0.198E+03 -.502E+02 0.422E+02 -.203E+03 0.442E+01 -.488E+01 0.437E+01 0.115E-03 -.200E-03 0.196E-03 0.457E+02 0.373E+02 0.198E+03 -.502E+02 -.422E+02 -.203E+03 0.442E+01 0.488E+01 0.437E+01 0.115E-03 0.200E-03 0.196E-03 -.169E+02 -.496E-13 0.146E+03 0.197E+02 -.555E-15 -.153E+03 -.278E+01 0.000E+00 0.678E+01 -.583E-04 0.678E-13 0.239E-03 0.629E+02 -.145E-12 -.207E+03 -.704E+02 -.361E-15 0.211E+03 0.746E+01 0.000E+00 -.412E+01 -.592E-04 -.292E-12 -.328E-03 0.851E+02 0.248E-12 0.525E+02 -.934E+02 -.217E-14 -.531E+02 0.824E+01 0.000E+00 0.570E+00 0.208E-03 0.509E-13 -.834E-04 -.822E+02 -.103E-12 -.207E+03 0.887E+02 0.426E-15 0.213E+03 -.652E+01 0.000E+00 -.549E+01 -.611E-03 -.177E-12 -.101E-03 ----------------------------------------------------------------------------------------------- 0.649E+02 0.321E-10 0.133E+03 -.114E-11 0.360E-12 0.179E-11 -.649E+02 0.000E+00 -.133E+03 -.944E-02 -.225E-11 0.696E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.93336 8.02780 1.58128 0.001078 0.000000 -0.007847 4.45445 8.02780 4.09800 -0.001645 0.000000 0.003097 5.59267 13.18985 4.55063 0.001657 0.004550 0.000815 5.59267 2.86575 4.55063 0.001657 -0.004550 0.000815 0.03646 0.00000 4.20194 -0.005898 0.000000 0.000550 3.42093 0.00000 1.33911 -0.001485 0.000000 0.001824 2.87724 4.95590 2.19150 -0.004380 -0.004159 -0.005365 2.87724 11.09970 2.19150 -0.004380 0.004159 -0.005365 8.88145 12.18644 3.26362 -0.006201 0.012607 0.003842 8.88145 3.86916 3.26362 -0.006201 -0.012607 0.003842 1.39500 12.18388 7.97668 -0.014311 0.004558 -0.006856 1.39500 3.87172 7.97668 -0.014311 -0.004558 -0.006856 8.39957 0.00000 8.23204 -0.009486 0.000000 0.016302 3.46781 8.02780 7.99135 0.005031 0.000000 0.015872 6.15006 11.80989 8.21267 0.000895 -0.006705 0.011530 6.15006 4.24571 8.21267 0.000895 0.006705 0.011530 8.52645 13.36023 6.15456 0.058828 -0.006707 -0.012741 8.52645 2.69537 6.15456 0.058828 0.006707 -0.012741 3.78795 10.75520 5.95653 -0.021963 -0.033400 -0.014733 3.78795 5.30040 5.95653 -0.021963 0.033400 -0.014733 8.52344 13.27832 9.89604 0.013831 0.008557 -0.078275 8.52344 2.77728 9.89604 0.013831 -0.008557 -0.078275 3.55693 10.76003 9.82261 0.003091 -0.034078 0.016184 3.55693 5.29557 9.82261 0.003091 0.034078 0.016184 1.37264 8.02780 2.80017 0.003185 0.000000 -0.005565 7.54343 8.02780 4.89596 0.002645 0.000000 -0.003138 2.77512 14.11869 3.69170 -0.001857 0.000976 0.000309 2.77512 1.93691 3.69170 -0.001857 -0.000976 0.000309 6.45659 0.00000 1.98606 -0.000920 0.000000 0.004662 0.41770 0.00000 1.02142 0.000395 0.000000 -0.000971 5.69339 5.70258 1.18466 0.000685 0.004358 -0.002958 5.69339 10.35302 1.18466 0.000685 -0.004358 -0.002958 4.73861 11.68499 6.60718 -0.037748 -0.048404 -0.047574 4.73861 4.37061 6.60718 -0.037748 0.048404 -0.047574 9.48503 12.28016 6.43770 -0.023663 0.023022 -0.007501 9.48503 3.77544 6.43770 -0.023663 -0.023022 -0.007501 7.18511 13.06881 6.66104 -0.027920 -0.013626 0.013372 7.18511 2.98679 6.66104 -0.027920 0.013626 0.013372 9.03839 14.68373 6.60884 -0.006668 -0.000427 0.012203 9.03839 1.37187 6.60884 -0.006668 0.000427 0.012203 3.98816 9.36480 6.42594 -0.005450 0.062138 -0.035327 3.98816 6.69080 6.42594 -0.005450 -0.062138 -0.035327 2.37176 11.20639 6.20514 0.059007 0.002334 0.000759 2.37176 4.84921 6.20514 0.059007 -0.002334 0.000759 8.41426 13.49168 4.62644 0.008697 -0.013663 0.004628 8.41426 2.56392 4.62644 0.008697 0.013663 0.004628 4.03350 10.77685 4.47495 0.010599 0.007801 0.061801 4.03350 5.27875 4.47495 0.010599 -0.007801 0.061801 1.51176 8.02780 7.10303 -0.021816 0.000000 -0.001876 7.79280 10.51180 3.21877 0.032088 0.010209 -0.000993 7.79280 5.54380 3.21877 0.032088 -0.010209 -0.000993 2.09214 14.01469 7.10145 0.015428 0.009183 -0.000959 2.09214 2.04091 7.10145 0.015428 -0.009183 -0.000959 7.28180 10.14386 7.48380 -0.016595 0.002743 0.004166 7.28180 5.91174 7.48380 -0.016595 -0.002743 0.004166 0.80584 10.99760 4.01098 -0.008549 0.006667 -0.017789 0.80584 5.05800 4.01098 -0.008549 -0.006667 -0.017789 2.95699 11.99269 9.18049 -0.008667 0.023644 -0.017081 2.95699 4.06291 9.18049 -0.008667 -0.023644 -0.017081 7.74592 12.06697 9.42310 -0.008753 -0.021299 0.012672 7.74592 3.98863 9.42310 -0.008753 0.021299 0.012672 0.23982 13.24374 9.19432 0.019425 -0.001784 0.011398 0.23982 2.81186 9.19432 0.019425 0.001784 0.011398 7.77369 14.50535 9.37995 -0.019534 0.031493 -0.005367 7.77369 1.55025 9.37995 -0.019534 -0.031493 -0.005367 2.84122 9.56780 9.15518 0.005776 0.007155 -0.005380 2.84122 6.48780 9.15518 0.005776 -0.007155 -0.005380 4.99087 10.71457 9.41883 0.014358 -0.001811 -0.000321 4.99087 5.34103 9.41883 0.014358 0.001811 -0.000321 8.64950 13.31578 11.32869 0.004365 -0.002076 0.061678 8.64950 2.73982 11.32869 0.004365 0.002076 0.061678 3.36724 10.72883 11.24651 0.004033 0.010566 -0.006111 3.36724 5.32677 11.24651 0.004033 -0.010566 -0.006111 5.35573 8.02780 8.73807 -0.031146 0.000000 -0.013824 6.51956 0.00000 7.33370 -0.021770 0.000000 -0.002022 0.75066 0.00000 8.81553 0.001665 0.000000 -0.007050 0.59643 2.95606 2.00617 -0.014111 0.024696 -0.009312 0.59643 13.09954 2.00617 -0.014111 -0.024696 -0.009312 5.28211 13.63955 8.74207 0.001686 -0.001805 -0.002221 5.28211 2.41605 8.74207 0.001686 0.001805 -0.002221 0.41132 10.38535 8.60720 0.016440 -0.002053 -0.004085 0.41132 5.67025 8.60720 0.016440 0.002053 -0.004085 7.30125 3.10657 2.05648 0.000994 -0.001484 0.000906 7.30125 12.94903 2.05648 0.000994 0.001484 0.000906 5.35485 0.00000 4.81121 0.022335 0.000000 -0.002351 1.01472 0.00000 11.39475 0.001380 0.000000 -0.039365 1.29333 8.02780 6.15908 0.000952 0.000000 0.000161 0.67534 8.02780 7.59780 -0.006169 0.000000 0.016952 6.94712 10.46802 2.67013 -0.024875 -0.004739 -0.018666 6.94712 5.58758 2.67013 -0.024875 0.004739 -0.018666 7.75774 9.79238 3.90890 -0.003809 -0.021316 0.008599 7.75774 6.26322 3.90890 -0.003809 0.021316 0.008599 2.40543 13.82810 6.19434 -0.004778 0.002076 0.005374 2.40543 2.22750 6.19434 -0.004778 -0.002076 0.005374 1.20598 14.44180 6.99333 -0.012392 -0.006132 0.003147 1.20598 1.61380 6.99333 -0.012392 0.006132 0.003147 8.24308 10.26868 7.65090 0.031912 -0.004705 0.020073 8.24308 5.78692 7.65090 0.031912 0.004705 0.020073 7.19386 9.68293 6.62915 0.007303 -0.008623 -0.007708 7.19386 6.37267 6.62915 0.007303 0.008623 -0.007708 0.79569 10.02481 3.85727 -0.000590 -0.017053 -0.005825 0.79569 6.03079 3.85727 -0.000590 0.017053 -0.005825 1.31317 11.14437 4.87522 0.010948 0.007806 0.018997 1.31317 4.91123 4.87522 0.010948 -0.007806 0.018997 5.45910 8.02780 9.70370 0.007138 0.000000 -0.004613 6.24472 8.02780 8.35450 0.020994 0.000000 -0.013832 6.17444 0.00000 6.41612 0.007345 0.000000 -0.002812 0.91667 0.00000 9.80973 -0.014608 0.000000 0.007181 5.74138 0.00000 7.91574 0.011851 0.000000 0.003513 1.62154 0.00000 8.39257 0.008057 0.000000 -0.001111 1.35649 2.59671 2.57169 0.012283 -0.008735 0.013764 1.35649 13.45889 2.57169 0.012283 0.008735 0.013764 0.32493 2.14764 1.48977 -0.006133 -0.012008 -0.001254 0.32493 13.90796 1.48977 -0.006133 0.012008 -0.001254 4.50854 13.42891 9.30664 -0.002577 -0.002697 -0.009543 4.50854 2.62669 9.30664 -0.002577 0.002697 -0.009543 6.01347 14.06939 9.26112 0.001911 0.001924 -0.002737 6.01347 1.98621 9.26112 0.001911 -0.001924 -0.002737 9.46889 10.69536 9.36364 0.000254 0.006236 0.020215 9.46889 5.36024 9.36364 0.000254 -0.006236 0.020215 1.24138 9.92345 8.96771 0.006582 -0.000483 0.001505 1.24138 6.13215 8.96771 0.006582 0.000483 0.001505 7.12468 2.15836 1.83198 -0.002976 0.009305 0.002597 7.12468 13.89724 1.83198 -0.002976 -0.009305 0.002597 6.73998 3.69916 1.50061 -0.002047 0.000425 0.004989 6.73998 12.35644 1.50061 -0.002047 -0.000425 0.004989 5.70934 0.00000 3.87676 -0.008234 0.000000 0.008501 0.17946 0.00000 11.88930 -0.057819 0.000000 0.026232 4.38179 0.00000 4.72204 -0.024130 0.000000 -0.002168 1.73995 0.00000 12.03560 -0.001981 0.000000 0.026012 ----------------------------------------------------------------------------------- total drift: -0.037757 0.000000 0.006883 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4600790663 eV energy without entropy= -680.4600790663 energy(sigma->0) = -680.46007907 d Force = 0.7986207E-04[-0.791E-04, 0.239E-03] d Energy = 0.1110048E-03-0.311E-04 d Force =-0.1198606E+01[-0.120E+01,-0.120E+01] d Ewald =-0.1198607E+01 0.980E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5973878E-03 (-0.8763700E-02) number of electron 559.9999989 magnetization augmentation part 34.9579807 magnetization free energy = -0.670925197172E+03 energy without entropy= -0.670925197172E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1770260E-03 (-0.2018972E-03) number of electron 559.9999989 magnetization augmentation part 34.9581326 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8992 0.8992 free energy = -0.670925374198E+03 energy without entropy= -0.670925374198E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1136101E-04 (-0.5009206E-05) number of electron 559.9999989 magnetization augmentation part 34.9580228 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5086 1.0149 2.0022 free energy = -0.670925362837E+03 energy without entropy= -0.670925362837E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.1163069E-05 (-0.5473785E-05) number of electron 559.9999989 magnetization augmentation part 34.9580228 magnetization free energy = -0.670925361674E+03 energy without entropy= -0.670925361674E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1050 2 -39.8284 3 -39.5904 4 -39.5904 5 -39.9209 6 -40.5890 7 -40.5011 8 -40.5011 9 -44.2136 10 -44.2136 11 -42.3852 12 -42.3852 13 -42.3445 14 -42.3698 15 -42.3160 16 -42.3160 17 -99.0726 18 -99.0726 19 -98.7520 20 -98.7520 21 -97.1090 22 -97.1090 23 -97.1914 24 -97.1914 25 -98.1898 26 -98.3738 27 -98.1993 28 -98.1993 29 -98.1017 30 -97.5104 31 -98.1400 32 -98.1400 33 -78.2984 34 -78.2984 35 -78.5217 36 -78.5217 37 -78.5191 38 -78.5191 39 -78.6869 40 -78.6869 41 -78.2936 42 -78.2936 43 -78.4312 44 -78.4312 45 -78.9692 46 -78.9692 47 -78.2745 48 -78.2745 49 -79.3811 50 -80.3132 51 -80.3132 52 -78.9205 53 -78.9205 54 -79.0326 55 -79.0326 56 -79.9992 57 -79.9992 58 -77.0003 59 -77.0003 60 -76.8934 61 -76.8934 62 -76.8301 63 -76.8301 64 -76.9964 65 -76.9964 66 -77.1723 67 -77.1723 68 -76.9062 69 -76.9062 70 -76.1954 71 -76.1954 72 -76.2627 73 -76.2627 74 -78.5324 75 -78.6344 76 -77.9875 77 -80.2194 78 -80.2194 79 -78.1526 80 -78.1526 81 -78.5208 82 -78.5208 83 -80.3586 84 -80.3586 85 -79.5636 86 -77.9635 87 -43.4452 88 -43.2082 89 -43.3301 90 -43.3301 91 -43.5615 92 -43.5615 93 -42.7845 94 -42.7845 95 -42.4274 96 -42.4274 97 -42.4650 98 -42.4650 99 -42.9133 100 -42.9133 101 -43.6488 102 -43.6488 103 -42.6643 104 -42.6643 105 -42.3501 106 -42.5032 107 -42.3470 108 -40.8725 109 -42.5698 110 -42.2830 111 -43.2363 112 -43.2363 113 -43.4115 114 -43.4115 115 -41.7590 116 -41.7590 117 -41.4285 118 -41.4285 119 -42.1351 120 -42.1351 121 -41.3638 122 -41.3638 123 -43.6689 124 -43.6689 125 -43.7921 126 -43.7921 127 -42.8994 128 -41.7667 129 -43.4467 130 -42.0430 E-fermi : -2.6594 XC(G=0): -3.8757 alpha+bet : -3.0568 Fermi energy: -2.6593997751 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8057 2.00000 2 -33.3039 2.00000 3 -33.2238 2.00000 4 -33.2237 2.00000 5 -32.6370 2.00000 6 -32.5561 2.00000 7 -32.3331 2.00000 8 -32.3327 2.00000 9 -27.4997 2.00000 10 -27.4923 2.00000 11 -27.0990 2.00000 12 -27.0914 2.00000 13 -25.5508 2.00000 14 -25.5444 2.00000 15 -25.4640 2.00000 16 -25.4586 2.00000 17 -25.0017 2.00000 18 -24.9998 2.00000 19 -24.8018 2.00000 20 -24.7991 2.00000 21 -24.7622 2.00000 22 -24.7603 2.00000 23 -24.5225 2.00000 24 -24.5208 2.00000 25 -24.2371 2.00000 26 -24.1014 2.00000 27 -23.7434 2.00000 28 -23.7151 2.00000 29 -23.7100 2.00000 30 -23.6948 2.00000 31 -23.3942 2.00000 32 -23.3500 2.00000 33 -23.3348 2.00000 34 -23.2996 2.00000 35 -23.2942 2.00000 36 -23.2575 2.00000 37 -23.1891 2.00000 38 -23.1739 2.00000 39 -23.0836 2.00000 40 -23.0773 2.00000 41 -23.0262 2.00000 42 -22.9724 2.00000 43 -22.9126 2.00000 44 -22.8955 2.00000 45 -22.8631 2.00000 46 -22.7715 2.00000 47 -22.7693 2.00000 48 -22.7546 2.00000 49 -22.7511 2.00000 50 -22.4240 2.00000 51 -21.4720 2.00000 52 -21.4619 2.00000 53 -21.4031 2.00000 54 -21.3972 2.00000 55 -21.3485 2.00000 56 -21.3387 2.00000 57 -21.3195 2.00000 58 -21.2961 2.00000 59 -21.2764 2.00000 60 -21.2641 2.00000 61 -21.2529 2.00000 62 -21.2378 2.00000 63 -18.0085 2.00000 64 -17.9010 2.00000 65 -17.8326 2.00000 66 -17.7941 2.00000 67 -17.7786 2.00000 68 -17.6848 2.00000 69 -17.6696 2.00000 70 -17.3173 2.00000 71 -17.2471 2.00000 72 -17.1795 2.00000 73 -17.1559 2.00000 74 -16.8327 2.00000 75 -16.7873 2.00000 76 -16.7674 2.00000 77 -16.7419 2.00000 78 -16.7269 2.00000 79 -16.7181 2.00000 80 -16.6521 2.00000 81 -16.6505 2.00000 82 -16.5418 2.00000 83 -16.1637 2.00000 84 -16.1539 2.00000 85 -16.0921 2.00000 86 -16.0652 2.00000 87 -16.0562 2.00000 88 -16.0369 2.00000 89 -15.8948 2.00000 90 -15.8776 2.00000 91 -15.8563 2.00000 92 -15.8494 2.00000 93 -15.8360 2.00000 94 -15.8308 2.00000 95 -13.4695 2.00000 96 -13.3138 2.00000 97 -13.2034 2.00000 98 -13.1211 2.00000 99 -13.0054 2.00000 100 -12.8361 2.00000 101 -12.6644 2.00000 102 -12.5667 2.00000 103 -12.4201 2.00000 104 -12.3689 2.00000 105 -12.2445 2.00000 106 -12.2345 2.00000 107 -12.1697 2.00000 108 -12.0283 2.00000 109 -11.8478 2.00000 110 -11.8373 2.00000 111 -11.7263 2.00000 112 -11.6574 2.00000 113 -11.6507 2.00000 114 -11.5988 2.00000 115 -11.5424 2.00000 116 -11.3541 2.00000 117 -11.3119 2.00000 118 -11.1729 2.00000 119 -11.0875 2.00000 120 -11.0216 2.00000 121 -10.9585 2.00000 122 -10.9495 2.00000 123 -10.8848 2.00000 124 -10.8482 2.00000 125 -10.7526 2.00000 126 -10.7474 2.00000 127 -10.7054 2.00000 128 -10.6545 2.00000 129 -10.5978 2.00000 130 -10.5924 2.00000 131 -10.4967 2.00000 132 -10.4259 2.00000 133 -10.4006 2.00000 134 -10.2192 2.00000 135 -10.1827 2.00000 136 -10.1012 2.00000 137 -10.0864 2.00000 138 -10.0602 2.00000 139 -9.9686 2.00000 140 -9.9506 2.00000 141 -9.6952 2.00000 142 -9.6562 2.00000 143 -9.5244 2.00000 144 -9.4284 2.00000 145 -9.3671 2.00000 146 -9.3660 2.00000 147 -9.3561 2.00000 148 -9.2713 2.00000 149 -9.2269 2.00000 150 -8.9722 2.00000 151 -8.9609 2.00000 152 -8.8984 2.00000 153 -8.8843 2.00000 154 -8.6990 2.00000 155 -8.4070 2.00000 156 -8.3646 2.00000 157 -8.3521 2.00000 158 -8.3099 2.00000 159 -8.2201 2.00000 160 -8.1594 2.00000 161 -8.0399 2.00000 162 -8.0035 2.00000 163 -7.9638 2.00000 164 -7.8912 2.00000 165 -7.8865 2.00000 166 -7.8368 2.00000 167 -7.8066 2.00000 168 -7.7694 2.00000 169 -7.7335 2.00000 170 -7.6555 2.00000 171 -7.6490 2.00000 172 -7.5835 2.00000 173 -7.5043 2.00000 174 -7.4576 2.00000 175 -7.4513 2.00000 176 -7.3390 2.00000 177 -7.3303 2.00000 178 -7.2869 2.00000 179 -7.2868 2.00000 180 -7.2461 2.00000 181 -7.2181 2.00000 182 -7.2063 2.00000 183 -7.1751 2.00000 184 -7.1077 2.00000 185 -7.0799 2.00000 186 -7.0656 2.00000 187 -6.9954 2.00000 188 -6.9777 2.00000 189 -6.9312 2.00000 190 -6.9113 2.00000 191 -6.9037 2.00000 192 -6.8381 2.00000 193 -6.7635 2.00000 194 -6.7180 2.00000 195 -6.6959 2.00000 196 -6.6578 2.00000 197 -6.6219 2.00000 198 -6.5495 2.00000 199 -6.4442 2.00000 200 -6.4266 2.00000 201 -6.4173 2.00000 202 -6.3477 2.00000 203 -6.2348 2.00000 204 -6.2318 2.00000 205 -6.2113 2.00000 206 -6.1330 2.00000 207 -6.1258 2.00000 208 -6.0929 2.00000 209 -6.0809 2.00000 210 -6.0714 2.00000 211 -6.0525 2.00000 212 -6.0344 2.00000 213 -6.0275 2.00000 214 -6.0092 2.00000 215 -6.0074 2.00000 216 -5.9856 2.00000 217 -5.9611 2.00000 218 -5.9380 2.00000 219 -5.9301 2.00000 220 -5.8920 2.00000 221 -5.8872 2.00000 222 -5.8786 2.00000 223 -5.8280 2.00000 224 -5.8212 2.00000 225 -5.7944 2.00000 226 -5.7787 2.00000 227 -5.7734 2.00000 228 -5.7317 2.00000 229 -5.7122 2.00000 230 -5.6818 2.00000 231 -5.6544 2.00000 232 -5.6403 2.00000 233 -5.6309 2.00000 234 -5.5339 2.00000 235 -5.5042 2.00000 236 -5.4708 2.00000 237 -5.3950 2.00000 238 -5.3105 2.00000 239 -5.2849 2.00000 240 -5.2551 2.00000 241 -5.2016 2.00000 242 -5.1722 2.00000 243 -5.1466 2.00000 244 -5.1414 2.00000 245 -5.1293 2.00000 246 -5.0956 2.00000 247 -5.0899 2.00000 248 -5.0800 2.00000 249 -5.0555 2.00000 250 -5.0390 2.00000 251 -5.0185 2.00000 252 -5.0131 2.00000 253 -4.9907 2.00000 254 -4.9841 2.00000 255 -4.9613 2.00000 256 -4.9146 2.00000 257 -4.8840 2.00000 258 -4.8334 2.00000 259 -4.8075 2.00000 260 -4.8070 2.00000 261 -4.7880 2.00000 262 -4.7467 2.00000 263 -4.7336 2.00000 264 -4.7128 2.00000 265 -4.6857 2.00000 266 -4.5751 2.00000 267 -4.4745 2.00000 268 -4.3698 2.00000 269 -3.8813 2.00000 270 -3.7086 2.00000 271 -3.6070 2.00000 272 -3.4678 2.00000 273 -3.1220 2.00000 274 -3.0716 2.00000 275 -3.0686 2.00000 276 -3.0404 2.00000 277 -3.0308 2.00000 278 -2.9510 2.00000 279 -2.9200 2.00000 280 -2.9039 2.00000 281 -0.5688 0.00000 282 0.2157 0.00000 283 0.2523 0.00000 284 0.7007 0.00000 285 1.1244 0.00000 286 1.1684 0.00000 287 1.1960 0.00000 288 1.3513 0.00000 289 1.4599 0.00000 290 1.5522 0.00000 291 1.7163 0.00000 292 1.7520 0.00000 293 1.8104 0.00000 294 1.8542 0.00000 295 1.9668 0.00000 296 2.0342 0.00000 297 2.0810 0.00000 298 2.1804 0.00000 299 2.2300 0.00000 300 2.2469 0.00000 301 2.3376 0.00000 302 2.3798 0.00000 303 2.4364 0.00000 304 2.4649 0.00000 305 2.5695 0.00000 306 2.6319 0.00000 307 2.6987 0.00000 308 2.7760 0.00000 309 2.7898 0.00000 310 2.8058 0.00000 311 2.8485 0.00000 312 2.8632 0.00000 313 2.9021 0.00000 314 2.9629 0.00000 315 3.0459 0.00000 316 3.0511 0.00000 317 3.1343 0.00000 318 3.1597 0.00000 319 3.1693 0.00000 320 3.1965 0.00000 321 3.2830 0.00000 322 3.2832 0.00000 323 3.3346 0.00000 324 3.3718 0.00000 325 3.4211 0.00000 326 3.4233 0.00000 327 3.4943 0.00000 328 3.4957 0.00000 329 3.5550 0.00000 330 3.5612 0.00000 331 3.6138 0.00000 332 3.6633 0.00000 333 3.6641 0.00000 334 3.7105 0.00000 335 3.7230 0.00000 336 3.7409 0.00000 337 3.7821 0.00000 338 3.8102 0.00000 339 3.8685 0.00000 340 3.8887 0.00000 341 3.9207 0.00000 342 3.9311 0.00000 343 3.9869 0.00000 344 4.0113 0.00000 345 4.0239 0.00000 346 4.0486 0.00000 347 4.0493 0.00000 348 4.0867 0.00000 349 4.1145 0.00000 350 4.1240 0.00000 351 4.1774 0.00000 352 4.1814 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8057 2.00000 2 -33.3039 2.00000 3 -33.2238 2.00000 4 -33.2237 2.00000 5 -32.6370 2.00000 6 -32.5561 2.00000 7 -32.3331 2.00000 8 -32.3327 2.00000 9 -27.4996 2.00000 10 -27.4922 2.00000 11 -27.0991 2.00000 12 -27.0915 2.00000 13 -25.5499 2.00000 14 -25.5435 2.00000 15 -25.4650 2.00000 16 -25.4595 2.00000 17 -25.0019 2.00000 18 -24.9999 2.00000 19 -24.8018 2.00000 20 -24.7991 2.00000 21 -24.7623 2.00000 22 -24.7604 2.00000 23 -24.5221 2.00000 24 -24.5204 2.00000 25 -24.2371 2.00000 26 -24.1015 2.00000 27 -23.7423 2.00000 28 -23.7141 2.00000 29 -23.7125 2.00000 30 -23.6971 2.00000 31 -23.3936 2.00000 32 -23.3489 2.00000 33 -23.3326 2.00000 34 -23.2999 2.00000 35 -23.2931 2.00000 36 -23.2575 2.00000 37 -23.1893 2.00000 38 -23.1741 2.00000 39 -23.0813 2.00000 40 -23.0759 2.00000 41 -23.0262 2.00000 42 -22.9737 2.00000 43 -22.9152 2.00000 44 -22.8973 2.00000 45 -22.8630 2.00000 46 -22.7710 2.00000 47 -22.7688 2.00000 48 -22.7552 2.00000 49 -22.7519 2.00000 50 -22.4240 2.00000 51 -21.4686 2.00000 52 -21.4585 2.00000 53 -21.3911 2.00000 54 -21.3883 2.00000 55 -21.3555 2.00000 56 -21.3428 2.00000 57 -21.3264 2.00000 58 -21.3022 2.00000 59 -21.2777 2.00000 60 -21.2656 2.00000 61 -21.2535 2.00000 62 -21.2384 2.00000 63 -18.0120 2.00000 64 -17.9011 2.00000 65 -17.8328 2.00000 66 -17.7870 2.00000 67 -17.7790 2.00000 68 -17.6915 2.00000 69 -17.6803 2.00000 70 -17.3167 2.00000 71 -17.2468 2.00000 72 -17.1549 2.00000 73 -17.1477 2.00000 74 -16.8327 2.00000 75 -16.7870 2.00000 76 -16.7674 2.00000 77 -16.7412 2.00000 78 -16.7271 2.00000 79 -16.7197 2.00000 80 -16.6509 2.00000 81 -16.6499 2.00000 82 -16.5624 2.00000 83 -16.1627 2.00000 84 -16.1547 2.00000 85 -16.0923 2.00000 86 -16.0667 2.00000 87 -16.0569 2.00000 88 -16.0368 2.00000 89 -15.8940 2.00000 90 -15.8780 2.00000 91 -15.8563 2.00000 92 -15.8475 2.00000 93 -15.8366 2.00000 94 -15.8309 2.00000 95 -13.4185 2.00000 96 -13.2617 2.00000 97 -13.1929 2.00000 98 -13.1290 2.00000 99 -13.0640 2.00000 100 -12.9219 2.00000 101 -12.6607 2.00000 102 -12.5663 2.00000 103 -12.4169 2.00000 104 -12.3670 2.00000 105 -12.2447 2.00000 106 -12.2335 2.00000 107 -12.1704 2.00000 108 -12.0261 2.00000 109 -11.8704 2.00000 110 -11.8653 2.00000 111 -11.7425 2.00000 112 -11.6535 2.00000 113 -11.6182 2.00000 114 -11.5270 2.00000 115 -11.5259 2.00000 116 -11.3484 2.00000 117 -11.3204 2.00000 118 -11.1967 2.00000 119 -11.0964 2.00000 120 -11.0591 2.00000 121 -10.9259 2.00000 122 -10.8991 2.00000 123 -10.8884 2.00000 124 -10.8448 2.00000 125 -10.8017 2.00000 126 -10.7958 2.00000 127 -10.7445 2.00000 128 -10.6607 2.00000 129 -10.5883 2.00000 130 -10.5697 2.00000 131 -10.4398 2.00000 132 -10.4351 2.00000 133 -10.3798 2.00000 134 -10.1857 2.00000 135 -10.1724 2.00000 136 -10.0965 2.00000 137 -10.0957 2.00000 138 -10.0632 2.00000 139 -9.9822 2.00000 140 -9.9459 2.00000 141 -9.7147 2.00000 142 -9.6784 2.00000 143 -9.5358 2.00000 144 -9.4321 2.00000 145 -9.4039 2.00000 146 -9.3613 2.00000 147 -9.3030 2.00000 148 -9.2673 2.00000 149 -9.1191 2.00000 150 -9.0385 2.00000 151 -8.9655 2.00000 152 -8.9341 2.00000 153 -8.8829 2.00000 154 -8.6732 2.00000 155 -8.4494 2.00000 156 -8.4019 2.00000 157 -8.3774 2.00000 158 -8.2840 2.00000 159 -8.2124 2.00000 160 -8.1543 2.00000 161 -7.9908 2.00000 162 -7.9806 2.00000 163 -7.9527 2.00000 164 -7.9427 2.00000 165 -7.9126 2.00000 166 -7.8386 2.00000 167 -7.7724 2.00000 168 -7.7627 2.00000 169 -7.7288 2.00000 170 -7.6405 2.00000 171 -7.6297 2.00000 172 -7.5715 2.00000 173 -7.5027 2.00000 174 -7.4840 2.00000 175 -7.4755 2.00000 176 -7.4134 2.00000 177 -7.3956 2.00000 178 -7.2851 2.00000 179 -7.2306 2.00000 180 -7.2096 2.00000 181 -7.1783 2.00000 182 -7.1648 2.00000 183 -7.1190 2.00000 184 -7.0816 2.00000 185 -7.0661 2.00000 186 -7.0431 2.00000 187 -7.0228 2.00000 188 -6.9461 2.00000 189 -6.9427 2.00000 190 -6.8984 2.00000 191 -6.8981 2.00000 192 -6.8203 2.00000 193 -6.8174 2.00000 194 -6.7273 2.00000 195 -6.7250 2.00000 196 -6.7051 2.00000 197 -6.6652 2.00000 198 -6.5483 2.00000 199 -6.4607 2.00000 200 -6.3941 2.00000 201 -6.3437 2.00000 202 -6.3146 2.00000 203 -6.2694 2.00000 204 -6.2307 2.00000 205 -6.1991 2.00000 206 -6.1512 2.00000 207 -6.1173 2.00000 208 -6.0970 2.00000 209 -6.0613 2.00000 210 -6.0432 2.00000 211 -6.0422 2.00000 212 -6.0404 2.00000 213 -6.0250 2.00000 214 -6.0117 2.00000 215 -5.9984 2.00000 216 -5.9893 2.00000 217 -5.9735 2.00000 218 -5.9700 2.00000 219 -5.9444 2.00000 220 -5.9170 2.00000 221 -5.8757 2.00000 222 -5.8610 2.00000 223 -5.8549 2.00000 224 -5.8209 2.00000 225 -5.7950 2.00000 226 -5.7745 2.00000 227 -5.7695 2.00000 228 -5.7638 2.00000 229 -5.7295 2.00000 230 -5.6936 2.00000 231 -5.6744 2.00000 232 -5.6416 2.00000 233 -5.6022 2.00000 234 -5.4929 2.00000 235 -5.4727 2.00000 236 -5.4667 2.00000 237 -5.3823 2.00000 238 -5.3334 2.00000 239 -5.2749 2.00000 240 -5.2691 2.00000 241 -5.1789 2.00000 242 -5.1680 2.00000 243 -5.1667 2.00000 244 -5.1527 2.00000 245 -5.1490 2.00000 246 -5.1143 2.00000 247 -5.1130 2.00000 248 -5.1019 2.00000 249 -5.0782 2.00000 250 -5.0492 2.00000 251 -5.0363 2.00000 252 -5.0116 2.00000 253 -5.0047 2.00000 254 -4.9625 2.00000 255 -4.9052 2.00000 256 -4.9042 2.00000 257 -4.8910 2.00000 258 -4.8749 2.00000 259 -4.8202 2.00000 260 -4.8136 2.00000 261 -4.7954 2.00000 262 -4.7484 2.00000 263 -4.7478 2.00000 264 -4.7130 2.00000 265 -4.6931 2.00000 266 -4.5730 2.00000 267 -4.4745 2.00000 268 -4.3722 2.00000 269 -3.8258 2.00000 270 -3.6590 2.00000 271 -3.6555 2.00000 272 -3.5173 2.00000 273 -3.1256 2.00000 274 -3.0798 2.00000 275 -3.0635 2.00000 276 -3.0482 2.00000 277 -3.0023 2.00000 278 -2.9388 2.00000 279 -2.9359 2.00000 280 -2.9174 2.00000 281 -0.0780 0.00000 282 -0.0425 0.00000 283 0.5426 0.00000 284 0.7114 0.00000 285 0.7407 0.00000 286 0.8997 0.00000 287 0.9364 0.00000 288 1.2220 0.00000 289 1.6046 0.00000 290 1.7071 0.00000 291 1.7190 0.00000 292 1.7735 0.00000 293 1.8582 0.00000 294 1.8814 0.00000 295 1.9642 0.00000 296 2.0724 0.00000 297 2.1098 0.00000 298 2.1405 0.00000 299 2.2215 0.00000 300 2.3448 0.00000 301 2.3740 0.00000 302 2.4191 0.00000 303 2.5085 0.00000 304 2.5380 0.00000 305 2.5876 0.00000 306 2.6377 0.00000 307 2.6820 0.00000 308 2.6831 0.00000 309 2.7635 0.00000 310 2.7909 0.00000 311 2.8266 0.00000 312 2.8909 0.00000 313 2.9088 0.00000 314 2.9916 0.00000 315 3.0239 0.00000 316 3.0954 0.00000 317 3.1621 0.00000 318 3.1648 0.00000 319 3.2148 0.00000 320 3.2186 0.00000 321 3.2386 0.00000 322 3.2652 0.00000 323 3.2678 0.00000 324 3.3523 0.00000 325 3.3780 0.00000 326 3.4123 0.00000 327 3.4436 0.00000 328 3.4684 0.00000 329 3.5357 0.00000 330 3.5706 0.00000 331 3.6042 0.00000 332 3.6486 0.00000 333 3.6704 0.00000 334 3.7245 0.00000 335 3.7463 0.00000 336 3.7535 0.00000 337 3.7695 0.00000 338 3.7982 0.00000 339 3.7993 0.00000 340 3.8112 0.00000 341 3.8675 0.00000 342 3.8914 0.00000 343 3.9037 0.00000 344 3.9215 0.00000 345 3.9634 0.00000 346 4.0416 0.00000 347 4.0489 0.00000 348 4.0866 0.00000 349 4.1047 0.00000 350 4.1193 0.00000 351 4.1532 0.00000 352 4.1616 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.096 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.096 -1.335 0.000 0.003 -0.002 0.000 0.003 -0.002 0.000 0.000 -18.264 -0.000 -0.000 -17.964 -0.000 -0.000 0.001 0.003 -0.000 -18.269 0.007 -0.000 -17.969 0.007 -0.001 -0.002 -0.000 0.007 -18.261 -0.000 0.007 -17.962 0.000 0.000 -17.964 -0.000 -0.000 -17.663 -0.000 -0.000 0.001 0.003 -0.000 -17.969 0.007 -0.000 -17.667 0.006 -0.001 -0.002 -0.000 0.007 -17.962 -0.000 0.006 -17.660 -0.000 -0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.000 -0.000 0.002 0.000 0.000 0.002 0.000 0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.006 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.022 0.000 -0.047 0.022 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.197 0.000 -0.226 0.094 0.000 0.192 -0.079 0.000 0.000 -0.008 0.007 0.001 0.000 0.000 3.136 0.000 0.000 -1.127 0.000 0.000 0.057 -0.036 0.000 0.000 0.000 0.047 -0.226 0.000 2.642 0.361 0.000 -0.691 -0.289 0.000 0.000 -0.042 0.007 0.006 -0.022 0.094 0.000 0.361 3.157 0.000 -0.289 -1.127 0.000 0.000 -0.014 -0.025 -0.026 0.000 0.000 -1.127 0.000 0.000 1.128 0.000 0.000 -0.049 0.029 0.000 0.000 0.000 -0.047 0.192 0.000 -0.691 -0.289 0.000 0.749 0.221 0.000 0.000 0.034 -0.005 -0.006 0.022 -0.079 0.000 -0.289 -1.127 0.000 0.221 1.108 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.057 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.036 0.000 0.000 0.029 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.042 -0.014 0.000 0.034 0.012 0.000 0.000 0.005 -0.001 -0.000 -0.004 0.007 0.000 0.007 -0.025 0.000 -0.005 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.006 -0.026 0.000 -0.006 0.025 0.000 0.000 -0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130466 Edisp (eV): -9.53530 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127574.90110126836.80140************ 0.00000 0.00000 705.25127 Hartree136573.43830136530.83531************ -0.00000 -0.00000 439.87799 E(xc) -2505.54158 -2509.39742 -2506.57856 -0.00000 0.00000 2.12659 Local ************************254983.83165 -0.00000 -0.00000 -1096.96135 n-local -683.13053 -691.85009 -680.75913 0.00000 0.00000 -2.80420 augment 154.25849 169.97396 156.11642 -0.00000 -0.00000 -2.54650 Kinetic 10153.62887 10373.64021 10181.21476 0.00000 -0.00000 -45.30732 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.69652 -11.24715 -8.36373 -0.00000 0.00000 0.42604 ------------------------------------------------------------------------------------- Total -5.22887 -6.10080 -3.62246 0.00000 0.00000 0.06252 in kB -2.17369 -2.53616 -1.50589 0.00000 0.00000 0.02599 external pressure = -2.07 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.609E+02 0.651E-11 0.133E+04 0.603E+02 0.729E-14 -.133E+04 0.604E+00 0.000E+00 -.135E+01 0.176E-03 -.266E-11 -.956E-03 -.485E+02 -.212E-11 0.870E+03 0.480E+02 0.109E-13 -.867E+03 0.446E+00 0.000E+00 -.319E+01 -.211E-03 -.250E-11 -.109E-02 0.880E+02 -.641E+02 0.674E+03 -.882E+02 0.638E+02 -.672E+03 0.116E+00 0.346E+00 -.244E+01 -.107E-02 -.752E-03 -.686E-03 0.880E+02 0.641E+02 0.674E+03 -.882E+02 -.638E+02 -.672E+03 0.116E+00 -.346E+00 -.244E+01 -.107E-02 0.752E-03 -.686E-03 -.861E+02 0.139E-11 0.774E+03 0.857E+02 0.933E-14 -.773E+03 0.369E+00 0.000E+00 -.621E+00 0.945E-03 0.181E-11 -.301E-03 -.594E+02 -.176E-11 0.135E+04 0.581E+02 0.133E-13 -.134E+04 0.128E+01 0.000E+00 -.252E+01 0.154E-04 0.102E-11 -.325E-03 -.498E+01 -.469E+02 0.135E+04 0.611E+01 0.473E+02 -.135E+04 -.104E+01 -.409E+00 -.305E+01 0.463E-03 0.125E-02 -.151E-03 -.498E+01 0.469E+02 0.135E+04 0.611E+01 -.473E+02 -.135E+04 -.104E+01 0.409E+00 -.305E+01 0.463E-03 -.125E-02 -.151E-03 -.566E+01 0.214E+02 0.231E+03 0.532E+01 -.207E+02 -.230E+03 0.336E+00 -.633E+00 -.109E+01 0.199E-03 -.426E-03 -.171E-03 -.566E+01 -.214E+02 0.231E+03 0.532E+01 0.207E+02 -.230E+03 0.336E+00 0.633E+00 -.109E+01 0.199E-03 0.426E-03 -.171E-03 -.134E+02 0.642E+01 -.130E+03 0.133E+02 -.582E+01 0.132E+03 0.488E-01 -.597E+00 -.195E+01 -.132E-03 -.155E-03 -.348E-04 -.134E+02 -.642E+01 -.130E+03 0.133E+02 0.582E+01 0.132E+03 0.488E-01 0.597E+00 -.195E+01 -.132E-03 0.155E-03 -.348E-04 0.106E+02 0.144E-13 -.153E+03 -.109E+02 -.988E-14 0.155E+03 0.297E+00 0.000E+00 -.147E+01 0.269E-03 0.275E-12 -.431E-03 0.489E+01 0.410E-12 -.137E+03 -.463E+01 -.743E-14 0.138E+03 -.256E+00 0.000E+00 -.126E+01 -.230E-03 -.368E-12 0.507E-03 -.693E+00 0.182E+02 -.152E+03 0.400E+00 -.181E+02 0.154E+03 0.284E+00 -.660E-01 -.187E+01 -.388E-03 -.574E-03 0.304E-03 -.693E+00 -.182E+02 -.152E+03 0.400E+00 0.181E+02 0.154E+03 0.284E+00 0.660E-01 -.187E+01 -.388E-03 0.574E-03 0.304E-03 0.532E+01 0.269E+02 0.790E+02 -.557E+01 -.289E+02 -.749E+02 0.296E+00 0.201E+01 -.414E+01 0.181E-02 -.246E-02 0.114E-02 0.532E+01 -.269E+02 0.790E+02 -.557E+01 0.289E+02 -.749E+02 0.296E+00 -.201E+01 -.414E+01 0.181E-02 0.246E-02 0.114E-02 -.245E+01 0.125E+02 0.106E+03 0.376E+01 -.131E+02 -.106E+03 -.132E+01 0.576E+00 -.559E+00 0.472E-04 -.937E-03 -.446E-02 -.245E+01 -.125E+02 0.106E+03 0.376E+01 0.131E+02 -.106E+03 -.132E+01 -.576E+00 -.559E+00 0.472E-04 0.937E-03 -.446E-02 0.217E+02 0.428E+02 -.860E+03 -.199E+02 -.433E+02 0.867E+03 -.175E+01 0.494E+00 -.688E+01 0.248E-02 -.779E-03 0.290E-02 0.217E+02 -.428E+02 -.860E+03 -.199E+02 0.433E+02 0.867E+03 -.175E+01 -.494E+00 -.688E+01 0.248E-02 0.779E-03 0.290E-02 -.688E+01 0.154E+02 -.847E+03 0.768E+01 -.141E+02 0.855E+03 -.824E+00 -.133E+01 -.766E+01 0.276E-02 -.129E-02 -.351E-02 -.688E+01 -.154E+02 -.847E+03 0.768E+01 0.141E+02 0.855E+03 -.824E+00 0.133E+01 -.766E+01 0.276E-02 0.129E-02 -.351E-02 0.127E+02 -.154E-11 0.864E+03 -.126E+02 0.113E-13 -.864E+03 -.161E+00 0.000E+00 0.118E+00 0.103E-02 -.144E-11 -.994E-03 -.669E+02 0.631E-11 0.288E+03 0.671E+02 0.477E-14 -.288E+03 -.175E+00 0.000E+00 -.789E+00 0.596E-03 -.183E-11 0.116E-02 -.482E+02 -.545E+02 0.622E+03 0.487E+02 0.547E+02 -.621E+03 -.337E+00 -.243E+00 -.693E+00 -.354E-03 0.644E-03 0.550E-03 -.482E+02 0.545E+02 0.622E+03 0.487E+02 -.547E+02 -.621E+03 -.337E+00 0.243E+00 -.693E+00 -.354E-03 -.644E-03 0.550E-03 0.136E+02 0.228E-11 0.100E+04 -.131E+02 0.576E-17 -.100E+04 -.598E+00 0.000E+00 0.563E+00 -.113E-02 0.123E-11 0.100E-02 0.272E+02 0.117E-11 0.110E+04 -.277E+02 -.311E-14 -.110E+04 0.564E+00 0.000E+00 0.617E+00 0.141E-03 0.735E-12 0.195E-03 0.478E+02 -.348E+02 0.110E+04 -.483E+02 0.352E+02 -.110E+04 0.523E+00 -.388E+00 0.102E+01 -.967E-04 0.103E-03 -.155E-02 0.478E+02 0.348E+02 0.110E+04 -.483E+02 -.352E+02 -.110E+04 0.523E+00 0.388E+00 0.102E+01 -.967E-04 -.103E-03 -.155E-02 -.138E+03 -.145E+03 -.144E+03 0.164E+03 0.175E+03 0.162E+03 -.253E+02 -.293E+02 -.181E+02 -.369E-02 -.400E-02 -.275E-02 -.138E+03 0.145E+03 -.144E+03 0.164E+03 -.175E+03 0.162E+03 -.253E+02 0.293E+02 -.181E+02 -.369E-02 0.400E-02 -.275E-02 -.127E+03 0.246E+03 -.272E+02 0.154E+03 -.282E+03 0.330E+02 -.270E+02 0.360E+02 -.584E+01 0.533E-03 -.165E-02 0.536E-03 -.127E+03 -.246E+03 -.272E+02 0.154E+03 0.282E+03 0.330E+02 -.270E+02 -.360E+02 -.584E+01 0.533E-03 0.165E-02 0.536E-03 0.236E+03 0.613E+02 -.131E+03 -.279E+03 -.677E+02 0.147E+03 0.426E+02 0.639E+01 -.162E+02 -.111E-04 -.103E-02 0.227E-03 0.236E+03 -.613E+02 -.131E+03 -.279E+03 0.677E+02 0.147E+03 0.426E+02 -.639E+01 -.162E+02 -.111E-04 0.103E-02 0.227E-03 -.916E+02 -.199E+03 -.851E+02 0.106E+03 0.237E+03 0.967E+02 -.143E+02 -.380E+02 -.116E+02 0.121E-03 -.821E-03 -.386E-03 -.916E+02 0.199E+03 -.851E+02 0.106E+03 -.237E+03 0.967E+02 -.143E+02 0.380E+02 -.116E+02 0.121E-03 0.821E-03 -.386E-03 -.641E+02 0.215E+03 -.669E+02 0.722E+02 -.255E+03 0.786E+02 -.817E+01 0.398E+02 -.118E+02 -.217E-02 0.531E-02 -.271E-02 -.641E+02 -.215E+03 -.669E+02 0.722E+02 0.255E+03 0.786E+02 -.817E+01 -.398E+02 -.118E+02 -.217E-02 -.531E-02 -.271E-02 0.203E+03 -.320E+02 0.102E+02 -.240E+03 0.432E+02 -.322E+01 0.376E+02 -.112E+02 -.699E+01 0.581E-02 -.206E-02 -.726E-03 0.203E+03 0.320E+02 0.102E+02 -.240E+03 -.432E+02 -.322E+01 0.376E+02 0.112E+02 -.699E+01 0.581E-02 0.206E-02 -.726E-03 0.158E+02 -.201E+02 0.611E+03 -.212E+02 0.306E+02 -.644E+03 0.541E+01 -.105E+02 0.328E+02 0.912E-03 -.875E-03 0.117E-02 0.158E+02 0.201E+02 0.611E+03 -.212E+02 -.306E+02 -.644E+03 0.541E+01 0.105E+02 0.328E+02 0.912E-03 0.875E-03 0.117E-02 -.670E+02 0.188E+02 0.651E+03 0.748E+02 -.179E+02 -.692E+03 -.778E+01 -.903E+00 0.412E+02 -.396E-03 -.678E-03 0.129E-02 -.670E+02 -.188E+02 0.651E+03 0.748E+02 0.179E+02 -.692E+03 -.778E+01 0.903E+00 0.412E+02 -.396E-03 0.678E-03 0.129E-02 0.130E+03 0.203E-11 -.164E+03 -.943E+02 -.704E-14 0.180E+03 -.362E+02 0.000E+00 -.161E+02 -.188E-02 -.202E-11 0.203E-02 -.371E+02 0.457E+02 0.626E+03 0.592E+02 -.280E+02 -.632E+03 -.220E+02 -.178E+02 0.550E+01 0.780E-03 -.897E-03 -.403E-03 -.371E+02 -.457E+02 0.626E+03 0.592E+02 0.280E+02 -.632E+03 -.220E+02 0.178E+02 0.550E+01 0.780E-03 0.897E-03 -.403E-03 -.186E+03 -.113E+03 -.221E+03 0.208E+03 0.110E+03 0.258E+03 -.219E+02 0.278E+01 -.368E+02 -.582E-03 0.225E-03 0.257E-03 -.186E+03 0.113E+03 -.221E+03 0.208E+03 -.110E+03 0.258E+03 -.219E+02 -.278E+01 -.368E+02 -.582E-03 -.225E-03 0.257E-03 -.230E+02 0.156E+03 -.302E+03 -.516E+01 -.149E+03 0.328E+03 0.281E+02 -.788E+01 -.260E+02 0.121E-02 -.128E-02 0.149E-02 -.230E+02 -.156E+03 -.302E+03 -.516E+01 0.149E+03 0.328E+03 0.281E+02 0.788E+01 -.260E+02 0.121E-02 0.128E-02 0.149E-02 0.478E+02 0.672E+02 0.541E+03 -.576E+02 -.423E+02 -.558E+03 0.982E+01 -.249E+02 0.161E+02 -.618E-03 -.837E-03 -.820E-03 0.478E+02 -.672E+02 0.541E+03 -.576E+02 0.423E+02 -.558E+03 0.982E+01 0.249E+02 0.161E+02 -.618E-03 0.837E-03 -.820E-03 0.737E+02 -.250E+03 -.651E+03 -.841E+02 0.285E+03 0.640E+03 0.105E+02 -.347E+02 0.114E+02 -.115E-03 -.117E-02 -.496E-03 0.737E+02 0.250E+03 -.651E+03 -.841E+02 -.285E+03 0.640E+03 0.105E+02 0.347E+02 0.114E+02 -.115E-03 0.117E-02 -.496E-03 0.133E+03 0.288E+03 -.748E+03 -.149E+03 -.321E+03 0.742E+03 0.161E+02 0.335E+02 0.631E+01 -.137E-02 -.323E-02 -.143E-02 0.133E+03 -.288E+03 -.748E+03 -.149E+03 0.321E+03 0.742E+03 0.161E+02 -.335E+02 0.631E+01 -.137E-02 0.323E-02 -.143E-02 -.261E+03 0.207E+02 -.651E+03 0.297E+03 -.155E+02 0.637E+03 -.361E+02 -.517E+01 0.138E+02 0.388E-02 -.271E-03 -.293E-02 -.261E+03 -.207E+02 -.651E+03 0.297E+03 0.155E+02 0.637E+03 -.361E+02 0.517E+01 0.138E+02 0.388E-02 0.271E-03 -.293E-02 0.183E+03 -.198E+03 -.725E+03 -.204E+03 0.226E+03 0.716E+03 0.208E+02 -.280E+02 0.823E+01 0.152E-04 0.756E-03 -.176E-02 0.183E+03 0.198E+03 -.725E+03 -.204E+03 -.226E+03 0.716E+03 0.208E+02 0.280E+02 0.823E+01 0.152E-04 -.756E-03 -.176E-02 0.135E+03 0.220E+03 -.661E+03 -.152E+03 -.247E+03 0.650E+03 0.171E+02 0.264E+02 0.111E+02 -.902E-03 -.665E-03 -.201E-03 0.135E+03 -.220E+03 -.661E+03 -.152E+03 0.247E+03 0.650E+03 0.171E+02 -.264E+02 0.111E+02 -.902E-03 0.665E-03 -.201E-03 -.280E+03 0.528E+02 -.747E+03 0.320E+03 -.601E+02 0.742E+03 -.399E+02 0.730E+01 0.525E+01 0.294E-02 -.169E-02 -.428E-03 -.280E+03 -.528E+02 -.747E+03 0.320E+03 0.601E+02 0.742E+03 -.399E+02 -.730E+01 0.525E+01 0.294E-02 0.169E-02 -.428E-03 -.123E+01 0.479E+02 -.125E+04 0.592E+01 -.469E+02 0.131E+04 -.470E+01 -.101E+01 -.532E+02 0.114E-02 -.927E-04 0.987E-02 -.123E+01 -.479E+02 -.125E+04 0.592E+01 0.469E+02 0.131E+04 -.470E+01 0.101E+01 -.532E+02 0.114E-02 0.927E-04 0.987E-02 0.324E+02 0.216E+02 -.125E+04 -.394E+02 -.228E+02 0.130E+04 0.708E+01 0.115E+01 -.536E+02 0.456E-03 -.335E-03 -.391E-02 0.324E+02 -.216E+02 -.125E+04 -.394E+02 0.228E+02 0.130E+04 0.708E+01 -.115E+01 -.536E+02 0.456E-03 0.335E-03 -.391E-02 -.130E+03 0.368E-12 -.602E+03 0.987E+02 0.337E-13 0.583E+03 0.312E+02 0.000E+00 0.185E+02 0.369E-03 -.128E-11 -.177E-02 0.139E+03 -.120E-11 -.260E+03 -.104E+03 0.330E-15 0.269E+03 -.355E+02 0.000E+00 -.865E+01 -.729E-03 0.394E-12 -.197E-03 -.143E+03 -.205E-11 -.570E+03 0.113E+03 -.544E-14 0.560E+03 0.309E+02 0.000E+00 0.102E+02 0.110E-03 0.105E-11 -.649E-03 -.243E+01 -.663E+02 0.901E+03 -.586E+01 0.987E+02 -.907E+03 0.830E+01 -.324E+02 0.551E+01 -.141E-03 0.813E-03 -.397E-03 -.243E+01 0.663E+02 0.901E+03 -.586E+01 -.987E+02 -.907E+03 0.830E+01 0.324E+02 0.551E+01 -.141E-03 -.813E-03 -.397E-03 0.125E+03 -.128E+03 -.574E+03 -.124E+03 0.128E+03 0.535E+03 -.377E+00 0.842E+00 0.384E+02 -.728E-03 -.307E-03 -.133E-02 0.125E+03 0.128E+03 -.574E+03 -.124E+03 -.128E+03 0.535E+03 -.377E+00 -.842E+00 0.384E+02 -.728E-03 0.307E-03 -.133E-02 0.101E+03 0.168E+03 -.538E+03 -.108E+03 -.170E+03 0.503E+03 0.706E+01 0.117E+01 0.356E+02 0.120E-02 -.176E-02 0.427E-03 0.101E+03 -.168E+03 -.538E+03 -.108E+03 0.170E+03 0.503E+03 0.706E+01 -.117E+01 0.356E+02 0.120E-02 0.176E-02 0.427E-03 0.139E+02 0.420E+01 0.866E+03 0.718E+01 0.552E+01 -.842E+03 -.210E+02 -.971E+01 -.238E+02 -.639E-03 0.141E-02 -.561E-03 0.139E+02 -.420E+01 0.866E+03 0.718E+01 -.552E+01 -.842E+03 -.210E+02 0.971E+01 -.238E+02 -.639E-03 -.141E-02 -.561E-03 0.626E+02 0.694E-12 0.277E+03 -.396E+02 0.107E-13 -.245E+03 -.230E+02 0.000E+00 -.322E+02 -.126E-02 0.153E-11 -.493E-03 -.133E+03 -.780E-13 -.943E+03 0.136E+03 0.520E-14 0.903E+03 -.331E+01 0.000E+00 0.399E+02 -.319E-02 0.606E-12 -.578E-03 0.408E+02 0.278E-12 0.888E+02 -.426E+02 0.213E-14 -.971E+02 0.172E+01 0.000E+00 0.832E+01 -.177E-03 -.315E-12 0.193E-03 0.909E+02 -.252E-12 -.893E+02 -.982E+02 0.179E-14 0.938E+02 0.718E+01 0.000E+00 -.452E+01 0.108E-03 -.285E-12 -.495E-04 0.535E+02 0.103E+02 0.150E+03 -.593E+02 -.105E+02 -.153E+03 0.579E+01 0.182E+00 0.380E+01 -.120E-04 -.105E-03 -.147E-03 0.535E+02 -.103E+02 0.150E+03 -.593E+02 0.105E+02 -.153E+03 0.579E+01 -.182E+00 0.380E+01 -.120E-04 0.105E-03 -.147E-03 -.158E+01 0.536E+02 0.305E+02 0.141E+01 -.589E+02 -.253E+02 0.143E+00 0.528E+01 -.520E+01 0.103E-03 -.138E-03 0.794E-05 -.158E+01 -.536E+02 0.305E+02 0.141E+01 0.589E+02 -.253E+02 0.143E+00 -.528E+01 -.520E+01 0.103E-03 0.138E-03 0.794E-05 -.426E+02 -.728E+01 0.731E+02 0.455E+02 0.569E+01 -.806E+02 -.284E+01 0.164E+01 0.754E+01 0.598E-05 0.349E-04 -.131E-03 -.426E+02 0.728E+01 0.731E+02 0.455E+02 -.569E+01 -.806E+02 -.284E+01 -.164E+01 0.754E+01 0.598E-05 -.349E-04 -.131E-03 0.199E+02 -.449E+02 -.174E+02 -.269E+02 0.483E+02 0.169E+02 0.703E+01 -.342E+01 0.571E+00 0.550E-04 -.798E-04 -.107E-04 0.199E+02 0.449E+02 -.174E+02 -.269E+02 -.483E+02 0.169E+02 0.703E+01 0.342E+01 0.571E+00 0.550E-04 0.798E-04 -.107E-04 -.651E+02 0.263E+02 -.624E+02 0.730E+02 -.252E+02 0.640E+02 -.789E+01 -.112E+01 -.161E+01 -.604E-04 -.270E-03 -.113E-03 -.651E+02 -.263E+02 -.624E+02 0.730E+02 0.252E+02 0.640E+02 -.789E+01 0.112E+01 -.161E+01 -.604E-04 0.270E-03 -.113E-03 -.355E+01 0.526E+02 0.520E+02 0.265E+01 -.566E+02 -.593E+02 0.937E+00 0.396E+01 0.721E+01 0.127E-03 -.205E-03 0.117E-03 -.355E+01 -.526E+02 0.520E+02 0.265E+01 0.566E+02 -.593E+02 0.937E+00 -.396E+01 0.721E+01 0.127E-03 0.205E-03 0.117E-03 0.910E+01 0.885E+02 0.979E+02 -.921E+01 -.964E+02 -.993E+02 0.125E+00 0.787E+01 0.132E+01 -.301E-04 0.905E-04 -.251E-04 0.910E+01 -.885E+02 0.979E+02 -.921E+01 0.964E+02 -.993E+02 0.125E+00 -.787E+01 0.132E+01 -.301E-04 -.905E-04 -.251E-04 -.151E+02 0.295E+01 0.137E+02 0.186E+02 -.180E+01 -.763E+01 -.347E+01 -.117E+01 -.602E+01 -.243E-03 -.155E-03 -.372E-03 -.151E+02 -.295E+01 0.137E+02 0.186E+02 0.180E+01 -.763E+01 -.347E+01 0.117E+01 -.602E+01 -.243E-03 0.155E-03 -.372E-03 -.347E+02 0.326E-12 -.220E+03 0.355E+02 0.262E-14 0.228E+03 -.720E+00 0.000E+00 -.850E+01 -.770E-04 -.816E-13 -.204E-03 -.950E+02 -.682E-13 -.582E+02 0.103E+03 0.504E-14 0.547E+02 -.780E+01 0.000E+00 0.352E+01 -.223E-03 -.179E-12 0.124E-03 0.442E+02 0.726E-13 0.531E+02 -.469E+02 0.705E-14 -.608E+02 0.273E+01 0.000E+00 0.764E+01 0.956E-05 0.154E-12 0.270E-03 -.396E+02 0.505E-12 -.179E+03 0.407E+02 0.266E-14 0.186E+03 -.105E+01 0.000E+00 -.698E+01 -.243E-04 0.150E-12 -.561E-03 0.936E+02 0.574E-12 -.115E+03 -.100E+03 -.617E-14 0.120E+03 0.668E+01 0.000E+00 -.520E+01 -.309E-04 0.614E-13 -.164E-03 -.105E+03 -.867E-13 -.521E+02 0.113E+03 -.216E-14 0.484E+02 -.763E+01 0.000E+00 0.374E+01 -.227E-03 0.222E-12 -.135E-04 -.508E+02 0.219E+02 0.969E+02 0.560E+02 -.243E+02 -.932E+02 -.510E+01 0.236E+01 -.379E+01 -.179E-04 0.920E-04 -.659E-04 -.508E+02 -.219E+02 0.969E+02 0.560E+02 0.243E+02 -.932E+02 -.510E+01 -.236E+01 -.379E+01 -.179E-04 -.920E-04 -.659E-04 0.197E+02 0.487E+02 0.193E+03 -.218E+02 -.548E+02 -.197E+03 0.210E+01 0.610E+01 0.402E+01 0.376E-04 0.109E-03 -.459E-04 0.197E+02 -.487E+02 0.193E+03 -.218E+02 0.548E+02 -.197E+03 0.210E+01 -.610E+01 0.402E+01 0.376E-04 -.109E-03 -.459E-04 0.627E+02 -.186E+02 -.167E+03 -.694E+02 0.168E+02 0.172E+03 0.663E+01 0.185E+01 -.448E+01 0.277E-03 -.369E-05 -.337E-03 0.627E+02 0.186E+02 -.167E+03 -.694E+02 -.168E+02 0.172E+03 0.663E+01 -.185E+01 -.448E+01 0.277E-03 0.369E-05 -.337E-03 -.975E+01 -.459E+02 -.162E+03 0.155E+02 0.493E+02 0.166E+03 -.578E+01 -.336E+01 -.379E+01 -.779E-03 -.263E-03 -.442E-03 -.975E+01 0.459E+02 -.162E+03 0.155E+02 -.493E+02 0.166E+03 -.578E+01 0.336E+01 -.379E+01 -.779E-03 0.263E-03 -.442E-03 0.454E+02 0.163E+02 -.188E+03 -.501E+02 -.137E+02 0.194E+03 0.468E+01 -.264E+01 -.617E+01 0.359E-04 -.281E-03 0.562E-04 0.454E+02 -.163E+02 -.188E+03 -.501E+02 0.137E+02 0.194E+03 0.468E+01 0.264E+01 -.617E+01 0.359E-04 0.281E-03 0.562E-04 -.115E+02 0.504E+02 -.134E+03 0.171E+02 -.535E+02 0.137E+03 -.561E+01 0.318E+01 -.229E+01 0.245E-03 -.357E-03 0.645E-04 -.115E+02 -.504E+02 -.134E+03 0.171E+02 0.535E+02 0.137E+03 -.561E+01 -.318E+01 -.229E+01 0.245E-03 0.357E-03 0.645E-04 0.176E+02 0.692E+02 0.167E+03 -.189E+02 -.768E+02 -.169E+03 0.127E+01 0.754E+01 0.165E+01 -.441E-04 0.110E-03 -.853E-04 0.176E+02 -.692E+02 0.167E+03 -.189E+02 0.768E+02 -.169E+03 0.127E+01 -.754E+01 0.165E+01 -.441E-04 -.110E-03 -.853E-04 0.457E+02 -.373E+02 0.198E+03 -.501E+02 0.422E+02 -.203E+03 0.442E+01 -.488E+01 0.437E+01 -.418E-04 0.153E-03 -.916E-04 0.457E+02 0.373E+02 0.198E+03 -.501E+02 -.422E+02 -.203E+03 0.442E+01 0.488E+01 0.437E+01 -.418E-04 -.153E-03 -.916E-04 -.169E+02 -.120E-12 0.146E+03 0.197E+02 -.156E-14 -.153E+03 -.278E+01 0.000E+00 0.678E+01 -.428E-05 0.249E-12 -.342E-03 0.629E+02 0.326E-12 -.207E+03 -.704E+02 0.203E-14 0.211E+03 0.745E+01 0.000E+00 -.412E+01 -.914E-04 0.643E-13 0.497E-04 0.851E+02 -.227E-12 0.525E+02 -.934E+02 0.389E-15 -.531E+02 0.823E+01 0.000E+00 0.569E+00 -.291E-03 0.312E-12 -.753E-04 -.821E+02 0.196E-12 -.208E+03 0.886E+02 -.562E-15 0.213E+03 -.651E+01 0.000E+00 -.549E+01 0.335E-03 0.244E-13 0.217E-03 ----------------------------------------------------------------------------------------------- 0.648E+02 0.414E-10 0.132E+03 0.166E-11 -.149E-12 0.101E-10 -.648E+02 0.000E+00 -.132E+03 0.203E-01 0.548E-11 -.300E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.93354 8.02780 1.58112 0.001616 0.000000 -0.008286 4.45458 8.02780 4.09772 -0.002439 0.000000 0.003178 5.59251 13.18998 4.55091 0.002490 0.004833 0.000838 5.59251 2.86562 4.55091 0.002490 -0.004833 0.000838 0.03621 0.00000 4.20210 -0.005567 0.000000 -0.000350 3.42093 0.00000 1.33910 -0.001551 0.000000 0.001851 2.87724 4.95596 2.19117 -0.004728 -0.004797 -0.004489 2.87724 11.09964 2.19117 -0.004728 0.004797 -0.004489 8.88141 12.18610 3.26358 -0.007384 0.016334 0.004279 8.88141 3.86950 3.26358 -0.007384 -0.016334 0.004279 1.39497 12.18397 7.97666 -0.012046 0.004067 -0.006300 1.39497 3.87163 7.97666 -0.012046 -0.004067 -0.006300 8.39919 0.00000 8.23194 -0.006915 0.000000 0.017250 3.46762 8.02780 7.99107 0.006196 0.000000 0.014232 6.15020 11.80991 8.21252 0.002314 -0.007642 0.011545 6.15020 4.24569 8.21252 0.002314 0.007642 0.011545 8.52661 13.36000 6.15465 0.041750 -0.004121 -0.009473 8.52661 2.69560 6.15465 0.041750 0.004121 -0.009473 3.78802 10.75518 5.95618 -0.022057 -0.027732 -0.017966 3.78802 5.30042 5.95618 -0.022057 0.027732 -0.017966 8.52359 13.27831 9.89612 0.012143 0.007894 -0.047581 8.52359 2.77729 9.89612 0.012143 -0.007894 -0.047581 3.55718 10.75998 9.82247 0.005974 -0.026233 0.010881 3.55718 5.29562 9.82247 0.005974 0.026233 0.010881 1.37287 8.02780 2.80007 0.002247 0.000000 -0.005214 7.54340 8.02780 4.89617 0.002933 0.000000 -0.004202 2.77501 14.11878 3.69179 -0.002385 0.000043 -0.000583 2.77501 1.93682 3.69179 -0.002385 -0.000043 -0.000583 6.45644 0.00000 1.98640 0.000256 0.000000 0.003241 0.41764 0.00000 1.02156 0.000709 0.000000 -0.001446 5.69343 5.70250 1.18448 0.001616 0.004527 -0.002447 5.69343 10.35310 1.18448 0.001616 -0.004527 -0.002447 4.73879 11.68464 6.60676 -0.032452 -0.044335 -0.038776 4.73879 4.37096 6.60676 -0.032452 0.044335 -0.038776 9.48511 12.28009 6.43797 -0.019625 0.021016 -0.010102 9.48511 3.77551 6.43797 -0.019625 -0.021016 -0.010102 7.18510 13.06834 6.66114 -0.020095 -0.008080 0.008707 7.18510 2.98726 6.66114 -0.020095 0.008080 0.008707 9.03801 14.68369 6.60891 -0.001923 -0.001585 0.011570 9.03801 1.37191 6.60891 -0.001923 0.001585 0.011570 3.98746 9.36480 6.42505 0.004040 0.050910 -0.020046 3.98746 6.69080 6.42505 0.004040 -0.050910 -0.020046 2.37228 11.20684 6.20503 0.044089 0.001072 0.000594 2.37228 4.84876 6.20503 0.044089 -0.001072 0.000594 8.41439 13.49151 4.62660 0.008769 -0.015183 0.000636 8.41439 2.56409 4.62660 0.008769 0.015183 0.000636 4.03358 10.77691 4.47480 0.010180 0.008577 0.055983 4.03358 5.27869 4.47480 0.010180 -0.008577 0.055983 1.51163 8.02780 7.10344 -0.020478 0.000000 -0.002530 7.79311 10.51167 3.21861 0.019380 0.002190 -0.003322 7.79311 5.54393 3.21861 0.019380 -0.002190 -0.003322 2.09187 14.01474 7.10154 0.015266 0.010925 -0.001170 2.09187 2.04086 7.10154 0.015266 -0.010925 -0.001170 7.28197 10.14374 7.48438 -0.014466 0.002883 0.000140 7.28197 5.91186 7.48438 -0.014466 -0.002883 0.000140 0.80556 10.99759 4.01077 0.001774 0.000450 -0.007154 0.80556 5.05801 4.01077 0.001774 -0.000450 -0.007154 2.95737 11.99270 9.17999 -0.008784 0.021126 -0.011566 2.95737 4.06290 9.17999 -0.008784 -0.021126 -0.011566 7.74597 12.06684 9.42358 -0.007704 -0.018300 0.005890 7.74597 3.98876 9.42358 -0.007704 0.018300 0.005890 0.24000 13.24391 9.19453 0.018955 -0.006230 0.010059 0.24000 2.81169 9.19453 0.018955 0.006230 0.010059 7.77388 14.50525 9.37989 -0.023726 0.034174 -0.004834 7.77388 1.55035 9.37989 -0.023726 -0.034174 -0.004834 2.84134 9.56794 9.15495 0.005678 0.002653 -0.001734 2.84134 6.48766 9.15495 0.005678 -0.002653 -0.001734 4.99123 10.71423 9.41885 0.007390 0.001652 -0.000195 4.99123 5.34137 9.41885 0.007390 -0.001652 -0.000195 8.64946 13.31583 11.32929 0.004057 -0.002035 0.028809 8.64946 2.73977 11.32929 0.004057 0.002035 0.028809 3.36735 10.72936 11.24634 0.002065 0.003319 -0.004180 3.36735 5.32624 11.24634 0.002065 -0.003319 -0.004180 5.35560 8.02780 8.73723 -0.020254 0.000000 -0.002513 6.51961 0.00000 7.33379 -0.017509 0.000000 -0.003303 0.75035 0.00000 8.81544 0.004886 0.000000 -0.001835 0.59615 2.95620 2.00622 -0.006140 0.016097 -0.008293 0.59615 13.09940 2.00622 -0.006140 -0.016097 -0.008293 5.28227 13.63943 8.74149 0.001179 0.000380 0.001043 5.28227 2.41617 8.74149 0.001179 -0.000380 0.001043 0.41167 10.38544 8.60746 0.010768 -0.002279 -0.003772 0.41167 5.67016 8.60746 0.010768 0.002279 -0.003772 7.30099 3.10674 2.05665 0.002152 -0.002665 -0.000487 7.30099 12.94886 2.05665 0.002152 0.002665 -0.000487 5.35453 0.00000 4.81115 0.020108 0.000000 -0.001281 1.01370 0.00000 11.39466 0.003168 0.000000 -0.016795 1.29278 8.02780 6.15969 0.002203 0.000000 -0.006338 0.67524 8.02780 7.59813 -0.008117 0.000000 0.020905 6.94723 10.46762 2.66963 -0.015746 -0.003018 -0.012673 6.94723 5.58798 2.66963 -0.015746 0.003018 -0.012673 7.75798 9.79192 3.90864 -0.003215 -0.016184 0.004937 7.75798 6.26368 3.90864 -0.003215 0.016184 0.004937 2.40542 13.82852 6.19446 -0.005181 0.001791 0.005028 2.40542 2.22708 6.19446 -0.005181 -0.001791 0.005028 1.20567 14.44193 6.99350 -0.009529 -0.006821 0.003067 1.20567 1.61367 6.99350 -0.009529 0.006821 0.003067 8.24328 10.26803 7.65198 0.030288 -0.003169 0.020501 8.24328 5.78757 7.65198 0.030288 0.003169 0.020501 7.19461 9.68309 6.62952 0.005663 -0.008543 -0.008460 7.19461 6.37251 6.62952 0.005663 0.008543 -0.008460 0.79579 10.02464 3.85720 -0.001319 -0.012066 -0.006497 0.79579 6.03096 3.85720 -0.001319 0.012066 -0.006497 1.31332 11.14428 4.87506 0.006797 0.008421 0.012208 1.31332 4.91132 4.87506 0.006797 -0.008421 0.012208 5.45914 8.02780 9.70306 0.006132 0.000000 -0.014916 6.24479 8.02780 8.35363 0.012674 0.000000 -0.010169 6.17451 0.00000 6.41629 0.006344 0.000000 -0.006842 0.91632 0.00000 9.80971 -0.018063 0.000000 0.006328 5.74149 0.00000 7.91573 0.006966 0.000000 0.007234 1.62158 0.00000 8.39324 0.008589 0.000000 -0.005093 1.35646 2.59678 2.57183 0.006439 -0.005504 0.009750 1.35646 13.45882 2.57183 0.006439 0.005504 0.009750 0.32486 2.14751 1.48986 -0.005486 -0.007885 0.000864 0.32486 13.90809 1.48986 -0.005486 0.007885 0.000864 4.50866 13.42880 9.30593 -0.006292 -0.003812 -0.008004 4.50866 2.62680 9.30593 -0.006292 0.003812 -0.008004 6.01328 14.06925 9.26094 0.003956 0.002749 -0.002837 6.01328 1.98635 9.26094 0.003956 -0.002749 -0.002837 9.46945 10.69547 9.36412 0.001367 0.005352 0.017148 9.46945 5.36013 9.36412 0.001367 -0.005352 0.017148 1.24178 9.92352 8.96786 0.007162 -0.000723 0.000766 1.24178 6.13208 8.96786 0.007162 0.000723 0.000766 7.12451 2.15850 1.83217 -0.003052 0.010661 0.002145 7.12451 13.89710 1.83217 -0.003052 -0.010661 0.002145 6.73977 3.69943 1.50075 -0.001227 -0.001459 0.005535 6.73977 12.35617 1.50075 -0.001227 0.001459 0.005535 5.70895 0.00000 3.87665 -0.007958 0.000000 0.009034 0.17805 0.00000 11.88927 -0.043321 0.000000 0.015585 4.38139 0.00000 4.72199 -0.019730 0.000000 -0.001592 1.73869 0.00000 12.03627 -0.011404 0.000000 0.013900 ----------------------------------------------------------------------------------- total drift: -0.047365 0.000000 0.018576 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4606639448 eV energy without entropy= -680.4606639448 energy(sigma->0) = -680.46066394 d Force = 0.5820793E-03[ 0.456E-03, 0.708E-03] d Energy = 0.5848786E-03-0.280E-05 d Force = 0.7289098E+00[ 0.730E+00, 0.728E+00] d Ewald = 0.7289096E+00 0.152E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000585 1 .order -0.000582 -0.000708 -0.000456 (g-gl).g = 0.489E-02 g.g = 0.564E-02 gl.gl = 0.377E-02 g(Force) = 0.564E-02 g(Stress)= 0.000E+00 ortho = 0.372E-03 gamma = 1.29816 trial = 0.11566 opt step = 0.32578 (harmonic = 0.32578) maximal distance =0.00303816 next E = -680.461076 (d E = -0.00100) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4562356E-03 (-0.2911292E-01) number of electron 559.9999991 magnetization augmentation part 34.9568250 magnetization free energy = -0.670925819073E+03 energy without entropy= -0.670925819073E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.5933330E-03 (-0.6963933E-03) number of electron 559.9999991 magnetization augmentation part 34.9572238 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8940 0.8940 free energy = -0.670926412406E+03 energy without entropy= -0.670926412406E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.4115960E-04 (-0.1875398E-04) number of electron 559.9999991 magnetization augmentation part 34.9569453 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4994 0.9916 2.0071 free energy = -0.670926371246E+03 energy without entropy= -0.670926371246E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3311303E-05 (-0.2367638E-04) number of electron 559.9999991 magnetization augmentation part 34.9568034 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2938 2.1704 0.8556 0.8556 free energy = -0.670926367935E+03 energy without entropy= -0.670926367935E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4367881E-05 (-0.4193540E-05) number of electron 559.9999991 magnetization augmentation part 34.9568034 magnetization free energy = -0.670926363567E+03 energy without entropy= -0.670926363567E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1070 2 -39.8282 3 -39.5889 4 -39.5889 5 -39.9208 6 -40.5892 7 -40.5022 8 -40.5022 9 -44.2118 10 -44.2118 11 -42.3850 12 -42.3850 13 -42.3437 14 -42.3720 15 -42.3158 16 -42.3158 17 -99.0727 18 -99.0727 19 -98.7498 20 -98.7498 21 -97.1080 22 -97.1080 23 -97.1923 24 -97.1923 25 -98.1910 26 -98.3756 27 -98.1995 28 -98.1995 29 -98.1017 30 -97.5109 31 -98.1422 32 -98.1422 33 -78.2965 34 -78.2965 35 -78.5249 36 -78.5249 37 -78.5158 38 -78.5158 39 -78.6871 40 -78.6871 41 -78.2936 42 -78.2936 43 -78.4292 44 -78.4292 45 -78.9690 46 -78.9690 47 -78.2729 48 -78.2729 49 -79.3842 50 -80.3117 51 -80.3117 52 -78.9203 53 -78.9203 54 -79.0330 55 -79.0330 56 -79.9998 57 -79.9998 58 -76.9984 59 -76.9984 60 -76.8922 61 -76.8922 62 -76.8319 63 -76.8319 64 -76.9960 65 -76.9960 66 -77.1753 67 -77.1753 68 -76.9068 69 -76.9068 70 -76.1898 71 -76.1898 72 -76.2640 73 -76.2640 74 -78.5325 75 -78.6375 76 -77.9863 77 -80.2177 78 -80.2177 79 -78.1548 80 -78.1548 81 -78.5216 82 -78.5216 83 -80.3573 84 -80.3573 85 -79.5620 86 -77.9605 87 -43.4498 88 -43.2121 89 -43.3229 90 -43.3229 91 -43.5573 92 -43.5573 93 -42.7847 94 -42.7847 95 -42.4260 96 -42.4260 97 -42.4641 98 -42.4641 99 -42.9139 100 -42.9139 101 -43.6466 102 -43.6466 103 -42.6608 104 -42.6608 105 -42.3455 106 -42.4990 107 -42.3513 108 -40.8704 109 -42.5749 110 -42.2824 111 -43.2305 112 -43.2305 113 -43.4076 114 -43.4076 115 -41.7608 116 -41.7608 117 -41.4316 118 -41.4316 119 -42.1346 120 -42.1346 121 -41.3641 122 -41.3641 123 -43.6679 124 -43.6679 125 -43.7900 126 -43.7900 127 -42.8977 128 -41.7552 129 -43.4437 130 -42.0331 E-fermi : -2.6603 XC(G=0): -3.8751 alpha+bet : -3.0568 Fermi energy: -2.6602769464 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8077 2.00000 2 -33.3041 2.00000 3 -33.2249 2.00000 4 -33.2248 2.00000 5 -32.6369 2.00000 6 -32.5560 2.00000 7 -32.3317 2.00000 8 -32.3312 2.00000 9 -27.4996 2.00000 10 -27.4922 2.00000 11 -27.1038 2.00000 12 -27.0962 2.00000 13 -25.5505 2.00000 14 -25.5441 2.00000 15 -25.4595 2.00000 16 -25.4540 2.00000 17 -24.9987 2.00000 18 -24.9968 2.00000 19 -24.7977 2.00000 20 -24.7949 2.00000 21 -24.7588 2.00000 22 -24.7570 2.00000 23 -24.5203 2.00000 24 -24.5186 2.00000 25 -24.2351 2.00000 26 -24.1064 2.00000 27 -23.7425 2.00000 28 -23.7144 2.00000 29 -23.7103 2.00000 30 -23.6950 2.00000 31 -23.3981 2.00000 32 -23.3471 2.00000 33 -23.3320 2.00000 34 -23.3023 2.00000 35 -23.2976 2.00000 36 -23.2548 2.00000 37 -23.1894 2.00000 38 -23.1740 2.00000 39 -23.0843 2.00000 40 -23.0779 2.00000 41 -23.0298 2.00000 42 -22.9755 2.00000 43 -22.9132 2.00000 44 -22.8970 2.00000 45 -22.8592 2.00000 46 -22.7734 2.00000 47 -22.7720 2.00000 48 -22.7565 2.00000 49 -22.7538 2.00000 50 -22.4192 2.00000 51 -21.4725 2.00000 52 -21.4619 2.00000 53 -21.4015 2.00000 54 -21.3957 2.00000 55 -21.3497 2.00000 56 -21.3389 2.00000 57 -21.3196 2.00000 58 -21.2971 2.00000 59 -21.2758 2.00000 60 -21.2619 2.00000 61 -21.2438 2.00000 62 -21.2308 2.00000 63 -18.0100 2.00000 64 -17.9010 2.00000 65 -17.8325 2.00000 66 -17.7961 2.00000 67 -17.7807 2.00000 68 -17.6858 2.00000 69 -17.6701 2.00000 70 -17.3194 2.00000 71 -17.2491 2.00000 72 -17.1798 2.00000 73 -17.1579 2.00000 74 -16.8330 2.00000 75 -16.7877 2.00000 76 -16.7685 2.00000 77 -16.7429 2.00000 78 -16.7279 2.00000 79 -16.7190 2.00000 80 -16.6533 2.00000 81 -16.6516 2.00000 82 -16.5420 2.00000 83 -16.1637 2.00000 84 -16.1538 2.00000 85 -16.0920 2.00000 86 -16.0652 2.00000 87 -16.0562 2.00000 88 -16.0368 2.00000 89 -15.8934 2.00000 90 -15.8762 2.00000 91 -15.8550 2.00000 92 -15.8479 2.00000 93 -15.8346 2.00000 94 -15.8295 2.00000 95 -13.4689 2.00000 96 -13.3130 2.00000 97 -13.2008 2.00000 98 -13.1185 2.00000 99 -13.0026 2.00000 100 -12.8327 2.00000 101 -12.6606 2.00000 102 -12.5628 2.00000 103 -12.4152 2.00000 104 -12.3641 2.00000 105 -12.2402 2.00000 106 -12.2303 2.00000 107 -12.1709 2.00000 108 -12.0261 2.00000 109 -11.8473 2.00000 110 -11.8366 2.00000 111 -11.7267 2.00000 112 -11.6576 2.00000 113 -11.6513 2.00000 114 -11.5991 2.00000 115 -11.5426 2.00000 116 -11.3538 2.00000 117 -11.3129 2.00000 118 -11.1697 2.00000 119 -11.0870 2.00000 120 -11.0214 2.00000 121 -10.9587 2.00000 122 -10.9493 2.00000 123 -10.8852 2.00000 124 -10.8440 2.00000 125 -10.7526 2.00000 126 -10.7472 2.00000 127 -10.7040 2.00000 128 -10.6547 2.00000 129 -10.5982 2.00000 130 -10.5922 2.00000 131 -10.4966 2.00000 132 -10.4173 2.00000 133 -10.4010 2.00000 134 -10.2192 2.00000 135 -10.1825 2.00000 136 -10.1013 2.00000 137 -10.0864 2.00000 138 -10.0601 2.00000 139 -9.9685 2.00000 140 -9.9502 2.00000 141 -9.6943 2.00000 142 -9.6556 2.00000 143 -9.5250 2.00000 144 -9.4291 2.00000 145 -9.3666 2.00000 146 -9.3655 2.00000 147 -9.3567 2.00000 148 -9.2712 2.00000 149 -9.2273 2.00000 150 -8.9723 2.00000 151 -8.9599 2.00000 152 -8.8972 2.00000 153 -8.8832 2.00000 154 -8.7033 2.00000 155 -8.4085 2.00000 156 -8.3660 2.00000 157 -8.3537 2.00000 158 -8.3112 2.00000 159 -8.2204 2.00000 160 -8.1593 2.00000 161 -8.0405 2.00000 162 -8.0041 2.00000 163 -7.9646 2.00000 164 -7.8914 2.00000 165 -7.8866 2.00000 166 -7.8368 2.00000 167 -7.8055 2.00000 168 -7.7697 2.00000 169 -7.7337 2.00000 170 -7.6562 2.00000 171 -7.6500 2.00000 172 -7.5829 2.00000 173 -7.5043 2.00000 174 -7.4573 2.00000 175 -7.4509 2.00000 176 -7.3386 2.00000 177 -7.3313 2.00000 178 -7.2888 2.00000 179 -7.2865 2.00000 180 -7.2461 2.00000 181 -7.2181 2.00000 182 -7.2059 2.00000 183 -7.1745 2.00000 184 -7.1078 2.00000 185 -7.0803 2.00000 186 -7.0669 2.00000 187 -6.9963 2.00000 188 -6.9775 2.00000 189 -6.9319 2.00000 190 -6.9119 2.00000 191 -6.9041 2.00000 192 -6.8389 2.00000 193 -6.7637 2.00000 194 -6.7189 2.00000 195 -6.6957 2.00000 196 -6.6576 2.00000 197 -6.6219 2.00000 198 -6.5501 2.00000 199 -6.4441 2.00000 200 -6.4267 2.00000 201 -6.4180 2.00000 202 -6.3490 2.00000 203 -6.2354 2.00000 204 -6.2326 2.00000 205 -6.2117 2.00000 206 -6.1342 2.00000 207 -6.1259 2.00000 208 -6.0932 2.00000 209 -6.0814 2.00000 210 -6.0720 2.00000 211 -6.0535 2.00000 212 -6.0359 2.00000 213 -6.0285 2.00000 214 -6.0095 2.00000 215 -6.0079 2.00000 216 -5.9870 2.00000 217 -5.9629 2.00000 218 -5.9380 2.00000 219 -5.9310 2.00000 220 -5.8925 2.00000 221 -5.8874 2.00000 222 -5.8792 2.00000 223 -5.8286 2.00000 224 -5.8225 2.00000 225 -5.7958 2.00000 226 -5.7787 2.00000 227 -5.7750 2.00000 228 -5.7320 2.00000 229 -5.7137 2.00000 230 -5.6819 2.00000 231 -5.6544 2.00000 232 -5.6402 2.00000 233 -5.6303 2.00000 234 -5.5350 2.00000 235 -5.5050 2.00000 236 -5.4714 2.00000 237 -5.3961 2.00000 238 -5.3114 2.00000 239 -5.2843 2.00000 240 -5.2547 2.00000 241 -5.2018 2.00000 242 -5.1726 2.00000 243 -5.1466 2.00000 244 -5.1415 2.00000 245 -5.1290 2.00000 246 -5.0946 2.00000 247 -5.0879 2.00000 248 -5.0795 2.00000 249 -5.0544 2.00000 250 -5.0371 2.00000 251 -5.0187 2.00000 252 -5.0131 2.00000 253 -4.9882 2.00000 254 -4.9835 2.00000 255 -4.9617 2.00000 256 -4.9138 2.00000 257 -4.8830 2.00000 258 -4.8314 2.00000 259 -4.8072 2.00000 260 -4.8055 2.00000 261 -4.7867 2.00000 262 -4.7450 2.00000 263 -4.7312 2.00000 264 -4.7121 2.00000 265 -4.6848 2.00000 266 -4.5749 2.00000 267 -4.4720 2.00000 268 -4.3666 2.00000 269 -3.8819 2.00000 270 -3.7090 2.00000 271 -3.6067 2.00000 272 -3.4676 2.00000 273 -3.1237 2.00000 274 -3.0710 2.00000 275 -3.0692 2.00000 276 -3.0412 2.00000 277 -3.0273 2.00000 278 -2.9479 2.00000 279 -2.9177 2.00000 280 -2.9015 2.00000 281 -0.5695 0.00000 282 0.2148 0.00000 283 0.2517 0.00000 284 0.6995 0.00000 285 1.1236 0.00000 286 1.1679 0.00000 287 1.1951 0.00000 288 1.3506 0.00000 289 1.4585 0.00000 290 1.5517 0.00000 291 1.7154 0.00000 292 1.7513 0.00000 293 1.8103 0.00000 294 1.8531 0.00000 295 1.9655 0.00000 296 2.0340 0.00000 297 2.0804 0.00000 298 2.1790 0.00000 299 2.2287 0.00000 300 2.2458 0.00000 301 2.3370 0.00000 302 2.3793 0.00000 303 2.4353 0.00000 304 2.4652 0.00000 305 2.5690 0.00000 306 2.6312 0.00000 307 2.6977 0.00000 308 2.7751 0.00000 309 2.7898 0.00000 310 2.8052 0.00000 311 2.8477 0.00000 312 2.8633 0.00000 313 2.9024 0.00000 314 2.9626 0.00000 315 3.0461 0.00000 316 3.0512 0.00000 317 3.1341 0.00000 318 3.1592 0.00000 319 3.1702 0.00000 320 3.1955 0.00000 321 3.2820 0.00000 322 3.2831 0.00000 323 3.3337 0.00000 324 3.3710 0.00000 325 3.4196 0.00000 326 3.4219 0.00000 327 3.4923 0.00000 328 3.4964 0.00000 329 3.5554 0.00000 330 3.5611 0.00000 331 3.6144 0.00000 332 3.6634 0.00000 333 3.6636 0.00000 334 3.7103 0.00000 335 3.7239 0.00000 336 3.7408 0.00000 337 3.7827 0.00000 338 3.8108 0.00000 339 3.8687 0.00000 340 3.8895 0.00000 341 3.9209 0.00000 342 3.9301 0.00000 343 3.9863 0.00000 344 4.0112 0.00000 345 4.0231 0.00000 346 4.0487 0.00000 347 4.0487 0.00000 348 4.0866 0.00000 349 4.1147 0.00000 350 4.1249 0.00000 351 4.1772 0.00000 352 4.1808 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8077 2.00000 2 -33.3041 2.00000 3 -33.2249 2.00000 4 -33.2248 2.00000 5 -32.6369 2.00000 6 -32.5560 2.00000 7 -32.3317 2.00000 8 -32.3312 2.00000 9 -27.4995 2.00000 10 -27.4922 2.00000 11 -27.1039 2.00000 12 -27.0963 2.00000 13 -25.5496 2.00000 14 -25.5433 2.00000 15 -25.4604 2.00000 16 -25.4549 2.00000 17 -24.9988 2.00000 18 -24.9969 2.00000 19 -24.7977 2.00000 20 -24.7949 2.00000 21 -24.7589 2.00000 22 -24.7571 2.00000 23 -24.5199 2.00000 24 -24.5182 2.00000 25 -24.2351 2.00000 26 -24.1064 2.00000 27 -23.7415 2.00000 28 -23.7134 2.00000 29 -23.7130 2.00000 30 -23.6973 2.00000 31 -23.3976 2.00000 32 -23.3460 2.00000 33 -23.3296 2.00000 34 -23.3028 2.00000 35 -23.2965 2.00000 36 -23.2546 2.00000 37 -23.1896 2.00000 38 -23.1743 2.00000 39 -23.0819 2.00000 40 -23.0765 2.00000 41 -23.0297 2.00000 42 -22.9766 2.00000 43 -22.9159 2.00000 44 -22.8987 2.00000 45 -22.8591 2.00000 46 -22.7729 2.00000 47 -22.7716 2.00000 48 -22.7570 2.00000 49 -22.7546 2.00000 50 -22.4192 2.00000 51 -21.4691 2.00000 52 -21.4586 2.00000 53 -21.3889 2.00000 54 -21.3866 2.00000 55 -21.3561 2.00000 56 -21.3425 2.00000 57 -21.3277 2.00000 58 -21.3041 2.00000 59 -21.2773 2.00000 60 -21.2635 2.00000 61 -21.2439 2.00000 62 -21.2311 2.00000 63 -18.0135 2.00000 64 -17.9011 2.00000 65 -17.8328 2.00000 66 -17.7890 2.00000 67 -17.7811 2.00000 68 -17.6922 2.00000 69 -17.6811 2.00000 70 -17.3188 2.00000 71 -17.2488 2.00000 72 -17.1568 2.00000 73 -17.1481 2.00000 74 -16.8329 2.00000 75 -16.7874 2.00000 76 -16.7684 2.00000 77 -16.7422 2.00000 78 -16.7281 2.00000 79 -16.7206 2.00000 80 -16.6521 2.00000 81 -16.6510 2.00000 82 -16.5627 2.00000 83 -16.1626 2.00000 84 -16.1545 2.00000 85 -16.0922 2.00000 86 -16.0667 2.00000 87 -16.0569 2.00000 88 -16.0367 2.00000 89 -15.8926 2.00000 90 -15.8767 2.00000 91 -15.8549 2.00000 92 -15.8461 2.00000 93 -15.8352 2.00000 94 -15.8295 2.00000 95 -13.4184 2.00000 96 -13.2613 2.00000 97 -13.1905 2.00000 98 -13.1258 2.00000 99 -13.0612 2.00000 100 -12.9180 2.00000 101 -12.6569 2.00000 102 -12.5624 2.00000 103 -12.4120 2.00000 104 -12.3622 2.00000 105 -12.2406 2.00000 106 -12.2294 2.00000 107 -12.1715 2.00000 108 -12.0239 2.00000 109 -11.8699 2.00000 110 -11.8648 2.00000 111 -11.7433 2.00000 112 -11.6531 2.00000 113 -11.6188 2.00000 114 -11.5270 2.00000 115 -11.5263 2.00000 116 -11.3480 2.00000 117 -11.3212 2.00000 118 -11.1938 2.00000 119 -11.0960 2.00000 120 -11.0588 2.00000 121 -10.9265 2.00000 122 -10.8979 2.00000 123 -10.8882 2.00000 124 -10.8439 2.00000 125 -10.8001 2.00000 126 -10.7961 2.00000 127 -10.7425 2.00000 128 -10.6611 2.00000 129 -10.5887 2.00000 130 -10.5698 2.00000 131 -10.4355 2.00000 132 -10.4317 2.00000 133 -10.3787 2.00000 134 -10.1856 2.00000 135 -10.1725 2.00000 136 -10.0964 2.00000 137 -10.0956 2.00000 138 -10.0632 2.00000 139 -9.9821 2.00000 140 -9.9454 2.00000 141 -9.7140 2.00000 142 -9.6780 2.00000 143 -9.5363 2.00000 144 -9.4327 2.00000 145 -9.4034 2.00000 146 -9.3620 2.00000 147 -9.3028 2.00000 148 -9.2670 2.00000 149 -9.1192 2.00000 150 -9.0379 2.00000 151 -8.9648 2.00000 152 -8.9336 2.00000 153 -8.8816 2.00000 154 -8.6773 2.00000 155 -8.4511 2.00000 156 -8.4037 2.00000 157 -8.3788 2.00000 158 -8.2852 2.00000 159 -8.2128 2.00000 160 -8.1542 2.00000 161 -7.9915 2.00000 162 -7.9809 2.00000 163 -7.9533 2.00000 164 -7.9431 2.00000 165 -7.9133 2.00000 166 -7.8382 2.00000 167 -7.7712 2.00000 168 -7.7627 2.00000 169 -7.7288 2.00000 170 -7.6410 2.00000 171 -7.6304 2.00000 172 -7.5708 2.00000 173 -7.5029 2.00000 174 -7.4841 2.00000 175 -7.4760 2.00000 176 -7.4137 2.00000 177 -7.3960 2.00000 178 -7.2849 2.00000 179 -7.2295 2.00000 180 -7.2093 2.00000 181 -7.1784 2.00000 182 -7.1650 2.00000 183 -7.1188 2.00000 184 -7.0829 2.00000 185 -7.0667 2.00000 186 -7.0430 2.00000 187 -7.0240 2.00000 188 -6.9465 2.00000 189 -6.9430 2.00000 190 -6.8990 2.00000 191 -6.8986 2.00000 192 -6.8210 2.00000 193 -6.8172 2.00000 194 -6.7277 2.00000 195 -6.7255 2.00000 196 -6.7058 2.00000 197 -6.6650 2.00000 198 -6.5490 2.00000 199 -6.4604 2.00000 200 -6.3949 2.00000 201 -6.3442 2.00000 202 -6.3159 2.00000 203 -6.2699 2.00000 204 -6.2312 2.00000 205 -6.2000 2.00000 206 -6.1513 2.00000 207 -6.1173 2.00000 208 -6.0983 2.00000 209 -6.0625 2.00000 210 -6.0438 2.00000 211 -6.0433 2.00000 212 -6.0413 2.00000 213 -6.0253 2.00000 214 -6.0131 2.00000 215 -5.9986 2.00000 216 -5.9896 2.00000 217 -5.9742 2.00000 218 -5.9716 2.00000 219 -5.9454 2.00000 220 -5.9172 2.00000 221 -5.8759 2.00000 222 -5.8621 2.00000 223 -5.8550 2.00000 224 -5.8222 2.00000 225 -5.7956 2.00000 226 -5.7753 2.00000 227 -5.7704 2.00000 228 -5.7645 2.00000 229 -5.7310 2.00000 230 -5.6938 2.00000 231 -5.6745 2.00000 232 -5.6415 2.00000 233 -5.6024 2.00000 234 -5.4947 2.00000 235 -5.4732 2.00000 236 -5.4672 2.00000 237 -5.3828 2.00000 238 -5.3340 2.00000 239 -5.2748 2.00000 240 -5.2690 2.00000 241 -5.1792 2.00000 242 -5.1682 2.00000 243 -5.1668 2.00000 244 -5.1523 2.00000 245 -5.1488 2.00000 246 -5.1135 2.00000 247 -5.1120 2.00000 248 -5.1009 2.00000 249 -5.0781 2.00000 250 -5.0473 2.00000 251 -5.0355 2.00000 252 -5.0114 2.00000 253 -5.0033 2.00000 254 -4.9616 2.00000 255 -4.9052 2.00000 256 -4.9025 2.00000 257 -4.8900 2.00000 258 -4.8733 2.00000 259 -4.8174 2.00000 260 -4.8123 2.00000 261 -4.7942 2.00000 262 -4.7482 2.00000 263 -4.7458 2.00000 264 -4.7124 2.00000 265 -4.6916 2.00000 266 -4.5728 2.00000 267 -4.4720 2.00000 268 -4.3690 2.00000 269 -3.8263 2.00000 270 -3.6595 2.00000 271 -3.6552 2.00000 272 -3.5170 2.00000 273 -3.1272 2.00000 274 -3.0784 2.00000 275 -3.0645 2.00000 276 -3.0483 2.00000 277 -3.0001 2.00000 278 -2.9362 2.00000 279 -2.9331 2.00000 280 -2.9149 2.00000 281 -0.0791 0.00000 282 -0.0431 0.00000 283 0.5417 0.00000 284 0.7113 0.00000 285 0.7398 0.00000 286 0.8987 0.00000 287 0.9347 0.00000 288 1.2216 0.00000 289 1.6043 0.00000 290 1.7060 0.00000 291 1.7173 0.00000 292 1.7731 0.00000 293 1.8575 0.00000 294 1.8809 0.00000 295 1.9631 0.00000 296 2.0728 0.00000 297 2.1094 0.00000 298 2.1400 0.00000 299 2.2208 0.00000 300 2.3440 0.00000 301 2.3736 0.00000 302 2.4181 0.00000 303 2.5078 0.00000 304 2.5379 0.00000 305 2.5859 0.00000 306 2.6372 0.00000 307 2.6807 0.00000 308 2.6825 0.00000 309 2.7627 0.00000 310 2.7904 0.00000 311 2.8257 0.00000 312 2.8896 0.00000 313 2.9085 0.00000 314 2.9912 0.00000 315 3.0232 0.00000 316 3.0981 0.00000 317 3.1609 0.00000 318 3.1650 0.00000 319 3.2150 0.00000 320 3.2177 0.00000 321 3.2382 0.00000 322 3.2649 0.00000 323 3.2681 0.00000 324 3.3499 0.00000 325 3.3764 0.00000 326 3.4116 0.00000 327 3.4445 0.00000 328 3.4682 0.00000 329 3.5361 0.00000 330 3.5670 0.00000 331 3.6032 0.00000 332 3.6497 0.00000 333 3.6702 0.00000 334 3.7241 0.00000 335 3.7446 0.00000 336 3.7544 0.00000 337 3.7690 0.00000 338 3.7991 0.00000 339 3.8001 0.00000 340 3.8122 0.00000 341 3.8670 0.00000 342 3.8917 0.00000 343 3.9051 0.00000 344 3.9237 0.00000 345 3.9645 0.00000 346 4.0413 0.00000 347 4.0482 0.00000 348 4.0853 0.00000 349 4.1056 0.00000 350 4.1179 0.00000 351 4.1544 0.00000 352 4.1620 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.096 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.096 -1.335 0.000 0.003 -0.002 0.000 0.003 -0.002 0.000 0.000 -18.264 0.000 -0.000 -17.965 0.000 -0.000 0.001 0.003 0.000 -18.269 0.007 0.000 -17.969 0.007 -0.001 -0.002 -0.000 0.007 -18.262 -0.000 0.007 -17.962 0.000 0.000 -17.965 0.000 -0.000 -17.663 0.000 -0.000 0.001 0.003 0.000 -17.969 0.007 0.000 -17.668 0.006 -0.001 -0.002 -0.000 0.007 -17.962 -0.000 0.006 -17.661 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 0.000 0.000 0.002 0.000 -0.000 0.002 0.000 -0.000 -0.003 -0.001 0.000 0.003 0.001 0.000 0.003 0.001 0.006 0.001 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.022 0.000 -0.047 0.022 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.197 0.000 -0.226 0.094 0.000 0.192 -0.079 0.000 0.000 -0.008 0.007 0.001 0.000 0.000 3.137 0.000 0.000 -1.127 0.000 0.000 0.057 -0.036 0.000 0.000 0.000 0.047 -0.226 0.000 2.641 0.361 0.000 -0.691 -0.289 0.000 0.000 -0.042 0.007 0.006 -0.022 0.094 0.000 0.361 3.157 0.000 -0.289 -1.127 0.000 0.000 -0.014 -0.025 -0.026 0.000 0.000 -1.127 0.000 0.000 1.128 0.000 0.000 -0.049 0.029 0.000 0.000 0.000 -0.047 0.192 0.000 -0.691 -0.289 0.000 0.749 0.221 0.000 0.000 0.034 -0.005 -0.006 0.022 -0.079 0.000 -0.289 -1.127 0.000 0.221 1.108 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.057 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.036 0.000 0.000 0.029 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.042 -0.014 0.000 0.034 0.012 0.000 0.000 0.005 -0.001 -0.000 -0.004 0.007 0.000 0.007 -0.025 0.000 -0.005 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.006 -0.026 0.000 -0.006 0.025 0.000 0.000 -0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130458 Edisp (eV): -9.53498 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127572.66377126837.10296************ 0.00000 -0.00000 704.59699 Hartree136571.61190136529.89515************ 0.00000 -0.00000 439.53062 E(xc) -2505.52868 -2509.38242 -2506.56406 -0.00000 0.00000 2.12557 Local ************************254981.59030 0.00000 -0.00000 -1096.00116 n-local -683.07406 -691.75367 -680.74101 -0.00000 -0.00000 -2.79623 augment 154.26055 169.96606 156.10547 -0.00000 -0.00000 -2.54518 Kinetic 10153.66929 10373.47844 10181.11478 -0.00000 0.00000 -45.32959 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.69642 -11.24670 -8.36465 -0.00000 0.00000 0.42538 ------------------------------------------------------------------------------------- Total -5.26755 -6.06839 -3.80539 0.00000 0.00000 0.00641 in kB -2.18977 -2.52269 -1.58194 0.00000 0.00000 0.00266 external pressure = -2.10 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.609E+02 -.105E-11 0.133E+04 0.603E+02 -.283E-13 -.133E+04 0.601E+00 0.000E+00 -.135E+01 0.101E-02 0.792E-12 -.218E-02 -.486E+02 -.307E-11 0.871E+03 0.481E+02 -.130E-13 -.867E+03 0.449E+00 0.000E+00 -.319E+01 0.733E-03 0.137E-11 -.255E-02 0.879E+02 -.643E+02 0.674E+03 -.881E+02 0.639E+02 -.672E+03 0.117E+00 0.349E+00 -.244E+01 -.145E-02 0.448E-03 0.139E-02 0.879E+02 0.643E+02 0.674E+03 -.881E+02 -.639E+02 -.672E+03 0.117E+00 -.349E+00 -.244E+01 -.145E-02 -.448E-03 0.139E-02 -.860E+02 0.913E-12 0.774E+03 0.856E+02 -.221E-14 -.773E+03 0.368E+00 0.000E+00 -.620E+00 0.758E-04 -.144E-11 0.641E-03 -.593E+02 0.242E-11 0.135E+04 0.580E+02 -.533E-14 -.134E+04 0.128E+01 0.000E+00 -.252E+01 0.909E-04 0.332E-12 -.838E-03 -.494E+01 -.468E+02 0.135E+04 0.608E+01 0.472E+02 -.135E+04 -.105E+01 -.409E+00 -.305E+01 0.192E-03 0.203E-02 -.269E-02 -.494E+01 0.468E+02 0.135E+04 0.608E+01 -.472E+02 -.135E+04 -.105E+01 0.409E+00 -.305E+01 0.192E-03 -.203E-02 -.269E-02 -.562E+01 0.213E+02 0.231E+03 0.529E+01 -.206E+02 -.230E+03 0.331E+00 -.621E+00 -.109E+01 0.203E-03 -.569E-03 -.231E-03 -.562E+01 -.213E+02 0.231E+03 0.529E+01 0.206E+02 -.230E+03 0.331E+00 0.621E+00 -.109E+01 0.203E-03 0.569E-03 -.231E-03 -.134E+02 0.643E+01 -.130E+03 0.133E+02 -.583E+01 0.132E+03 0.489E-01 -.598E+00 -.195E+01 0.166E-04 -.358E-03 0.384E-04 -.134E+02 -.643E+01 -.130E+03 0.133E+02 0.583E+01 0.132E+03 0.489E-01 0.598E+00 -.195E+01 0.166E-04 0.358E-03 0.384E-04 0.106E+02 -.213E-12 -.153E+03 -.109E+02 0.516E-14 0.155E+03 0.303E+00 0.000E+00 -.147E+01 0.498E-04 0.582E-13 -.605E-03 0.488E+01 0.716E-12 -.137E+03 -.462E+01 0.417E-14 0.138E+03 -.256E+00 0.000E+00 -.126E+01 -.387E-03 0.257E-12 0.735E-03 -.674E+00 0.182E+02 -.152E+03 0.384E+00 -.181E+02 0.154E+03 0.284E+00 -.694E-01 -.186E+01 -.475E-03 -.507E-03 0.130E-03 -.674E+00 -.182E+02 -.152E+03 0.384E+00 0.181E+02 0.154E+03 0.284E+00 0.694E-01 -.186E+01 -.475E-03 0.507E-03 0.130E-03 0.538E+01 0.269E+02 0.789E+02 -.562E+01 -.289E+02 -.749E+02 0.268E+00 0.201E+01 -.413E+01 0.120E-02 -.243E-02 0.185E-02 0.538E+01 -.269E+02 0.789E+02 -.562E+01 0.289E+02 -.749E+02 0.268E+00 -.201E+01 -.413E+01 0.120E-02 0.243E-02 0.185E-02 -.253E+01 0.125E+02 0.106E+03 0.383E+01 -.131E+02 -.106E+03 -.131E+01 0.587E+00 -.561E+00 0.217E-03 -.381E-03 -.361E-02 -.253E+01 -.125E+02 0.106E+03 0.383E+01 0.131E+02 -.106E+03 -.131E+01 -.587E+00 -.561E+00 0.217E-03 0.381E-03 -.361E-02 0.216E+02 0.429E+02 -.860E+03 -.199E+02 -.434E+02 0.867E+03 -.175E+01 0.493E+00 -.681E+01 0.222E-02 -.918E-03 0.150E-02 0.216E+02 -.429E+02 -.860E+03 -.199E+02 0.434E+02 0.867E+03 -.175E+01 -.493E+00 -.681E+01 0.222E-02 0.918E-03 0.150E-02 -.695E+01 0.155E+02 -.847E+03 0.774E+01 -.142E+02 0.855E+03 -.821E+00 -.133E+01 -.767E+01 0.199E-02 -.154E-02 -.341E-02 -.695E+01 -.155E+02 -.847E+03 0.774E+01 0.142E+02 0.855E+03 -.821E+00 0.133E+01 -.767E+01 0.199E-02 0.154E-02 -.341E-02 0.127E+02 0.694E-11 0.864E+03 -.126E+02 -.556E-14 -.864E+03 -.160E+00 0.000E+00 0.117E+00 0.756E-03 0.696E-12 -.167E-02 -.669E+02 0.110E-11 0.288E+03 0.671E+02 -.668E-14 -.287E+03 -.172E+00 0.000E+00 -.791E+00 0.128E-02 0.134E-11 0.177E-02 -.482E+02 -.545E+02 0.622E+03 0.486E+02 0.547E+02 -.621E+03 -.340E+00 -.244E+00 -.694E+00 -.411E-03 0.121E-02 0.970E-03 -.482E+02 0.545E+02 0.622E+03 0.486E+02 -.547E+02 -.621E+03 -.340E+00 0.244E+00 -.694E+00 -.411E-03 -.121E-02 0.970E-03 0.136E+02 -.441E-11 0.100E+04 -.130E+02 0.133E-13 -.100E+04 -.599E+00 0.000E+00 0.563E+00 -.143E-02 -.960E-12 0.134E-02 0.272E+02 -.435E-11 0.110E+04 -.277E+02 -.293E-13 -.110E+04 0.564E+00 0.000E+00 0.618E+00 0.205E-03 0.254E-12 0.774E-04 0.478E+02 -.348E+02 0.110E+04 -.483E+02 0.352E+02 -.110E+04 0.526E+00 -.387E+00 0.103E+01 0.149E-04 0.475E-03 -.254E-02 0.478E+02 0.348E+02 0.110E+04 -.483E+02 -.352E+02 -.110E+04 0.526E+00 0.387E+00 0.103E+01 0.149E-04 -.475E-03 -.254E-02 -.138E+03 -.145E+03 -.144E+03 0.164E+03 0.175E+03 0.162E+03 -.253E+02 -.293E+02 -.181E+02 -.304E-02 -.385E-02 -.244E-02 -.138E+03 0.145E+03 -.144E+03 0.164E+03 -.175E+03 0.162E+03 -.253E+02 0.293E+02 -.181E+02 -.304E-02 0.385E-02 -.244E-02 -.128E+03 0.247E+03 -.274E+02 0.154E+03 -.282E+03 0.332E+02 -.270E+02 0.360E+02 -.585E+01 0.271E-03 -.177E-02 0.139E-02 -.128E+03 -.247E+03 -.274E+02 0.154E+03 0.282E+03 0.332E+02 -.270E+02 -.360E+02 -.585E+01 0.271E-03 0.177E-02 0.139E-02 0.236E+03 0.614E+02 -.131E+03 -.279E+03 -.678E+02 0.147E+03 0.425E+02 0.639E+01 -.161E+02 -.852E-03 -.166E-02 0.119E-02 0.236E+03 -.614E+02 -.131E+03 -.279E+03 0.678E+02 0.147E+03 0.425E+02 -.639E+01 -.161E+02 -.852E-03 0.166E-02 0.119E-02 -.915E+02 -.199E+03 -.851E+02 0.106E+03 0.237E+03 0.967E+02 -.143E+02 -.380E+02 -.116E+02 -.722E-03 -.533E-03 0.628E-04 -.915E+02 0.199E+03 -.851E+02 0.106E+03 -.237E+03 0.967E+02 -.143E+02 0.380E+02 -.116E+02 -.722E-03 0.533E-03 0.628E-04 -.638E+02 0.215E+03 -.666E+02 0.719E+02 -.255E+03 0.782E+02 -.812E+01 0.399E+02 -.118E+02 -.354E-02 0.507E-02 -.303E-02 -.638E+02 -.215E+03 -.666E+02 0.719E+02 0.255E+03 0.782E+02 -.812E+01 -.399E+02 -.118E+02 -.354E-02 -.507E-02 -.303E-02 0.203E+03 -.323E+02 0.102E+02 -.240E+03 0.436E+02 -.320E+01 0.376E+02 -.113E+02 -.702E+01 0.618E-02 -.165E-02 -.155E-03 0.203E+03 0.323E+02 0.102E+02 -.240E+03 -.436E+02 -.320E+01 0.376E+02 0.113E+02 -.702E+01 0.618E-02 0.165E-02 -.155E-03 0.158E+02 -.201E+02 0.611E+03 -.212E+02 0.306E+02 -.644E+03 0.541E+01 -.106E+02 0.328E+02 0.977E-03 -.927E-03 0.164E-02 0.158E+02 0.201E+02 0.611E+03 -.212E+02 -.306E+02 -.644E+03 0.541E+01 0.106E+02 0.328E+02 0.977E-03 0.927E-03 0.164E-02 -.670E+02 0.188E+02 0.651E+03 0.748E+02 -.179E+02 -.693E+03 -.779E+01 -.905E+00 0.412E+02 -.719E-03 -.559E-03 0.257E-02 -.670E+02 -.188E+02 0.651E+03 0.748E+02 0.179E+02 -.693E+03 -.779E+01 0.905E+00 0.412E+02 -.719E-03 0.559E-03 0.257E-02 0.130E+03 0.312E-11 -.164E+03 -.942E+02 -.163E-13 0.180E+03 -.362E+02 0.000E+00 -.161E+02 -.348E-02 0.563E-12 0.461E-02 -.370E+02 0.457E+02 0.626E+03 0.590E+02 -.280E+02 -.632E+03 -.220E+02 -.178E+02 0.548E+01 0.241E-02 -.178E-02 -.108E-02 -.370E+02 -.457E+02 0.626E+03 0.590E+02 0.280E+02 -.632E+03 -.220E+02 0.178E+02 0.548E+01 0.241E-02 0.178E-02 -.108E-02 -.186E+03 -.113E+03 -.221E+03 0.208E+03 0.110E+03 0.258E+03 -.219E+02 0.281E+01 -.368E+02 -.797E-03 0.738E-03 0.991E-03 -.186E+03 0.113E+03 -.221E+03 0.208E+03 -.110E+03 0.258E+03 -.219E+02 -.281E+01 -.368E+02 -.797E-03 -.738E-03 0.991E-03 -.230E+02 0.156E+03 -.302E+03 -.522E+01 -.149E+03 0.328E+03 0.282E+02 -.790E+01 -.260E+02 0.256E-02 -.194E-02 0.357E-02 -.230E+02 -.156E+03 -.302E+03 -.522E+01 0.149E+03 0.328E+03 0.282E+02 0.790E+01 -.260E+02 0.256E-02 0.194E-02 0.357E-02 0.478E+02 0.672E+02 0.541E+03 -.576E+02 -.423E+02 -.557E+03 0.985E+01 -.249E+02 0.160E+02 -.195E-02 -.157E-02 -.159E-02 0.478E+02 -.672E+02 0.541E+03 -.576E+02 0.423E+02 -.557E+03 0.985E+01 0.249E+02 0.160E+02 -.195E-02 0.157E-02 -.159E-02 0.735E+02 -.250E+03 -.651E+03 -.840E+02 0.285E+03 0.639E+03 0.105E+02 -.347E+02 0.114E+02 0.594E-03 -.108E-02 -.196E-02 0.735E+02 0.250E+03 -.651E+03 -.840E+02 -.285E+03 0.639E+03 0.105E+02 0.347E+02 0.114E+02 0.594E-03 0.108E-02 -.196E-02 0.133E+03 0.288E+03 -.748E+03 -.149E+03 -.321E+03 0.742E+03 0.162E+02 0.335E+02 0.628E+01 -.126E-02 -.351E-02 -.158E-02 0.133E+03 -.288E+03 -.748E+03 -.149E+03 0.321E+03 0.742E+03 0.162E+02 -.335E+02 0.628E+01 -.126E-02 0.351E-02 -.158E-02 -.261E+03 0.207E+02 -.651E+03 0.297E+03 -.155E+02 0.638E+03 -.361E+02 -.519E+01 0.138E+02 0.404E-02 -.343E-03 -.286E-02 -.261E+03 -.207E+02 -.651E+03 0.297E+03 0.155E+02 0.638E+03 -.361E+02 0.519E+01 0.138E+02 0.404E-02 0.343E-03 -.286E-02 0.183E+03 -.198E+03 -.725E+03 -.204E+03 0.226E+03 0.716E+03 0.208E+02 -.280E+02 0.824E+01 -.720E-03 0.812E-03 -.302E-02 0.183E+03 0.198E+03 -.725E+03 -.204E+03 -.226E+03 0.716E+03 0.208E+02 0.280E+02 0.824E+01 -.720E-03 -.812E-03 -.302E-02 0.135E+03 0.221E+03 -.661E+03 -.152E+03 -.247E+03 0.650E+03 0.171E+02 0.264E+02 0.111E+02 -.143E-02 -.142E-02 -.330E-03 0.135E+03 -.221E+03 -.661E+03 -.152E+03 0.247E+03 0.650E+03 0.171E+02 -.264E+02 0.111E+02 -.143E-02 0.142E-02 -.330E-03 -.280E+03 0.530E+02 -.747E+03 0.320E+03 -.603E+02 0.742E+03 -.399E+02 0.732E+01 0.523E+01 0.216E-02 -.247E-02 -.724E-03 -.280E+03 -.530E+02 -.747E+03 0.320E+03 0.603E+02 0.742E+03 -.399E+02 -.732E+01 0.523E+01 0.216E-02 0.247E-02 -.724E-03 -.113E+01 0.479E+02 -.125E+04 0.579E+01 -.469E+02 0.131E+04 -.467E+01 -.101E+01 -.531E+02 0.862E-03 -.302E-03 0.745E-02 -.113E+01 -.479E+02 -.125E+04 0.579E+01 0.469E+02 0.131E+04 -.467E+01 0.101E+01 -.531E+02 0.862E-03 0.302E-03 0.745E-02 0.324E+02 0.215E+02 -.125E+04 -.395E+02 -.226E+02 0.130E+04 0.709E+01 0.110E+01 -.536E+02 -.531E-03 -.104E-02 -.234E-02 0.324E+02 -.215E+02 -.125E+04 -.395E+02 0.226E+02 0.130E+04 0.709E+01 -.110E+01 -.536E+02 -.531E-03 0.104E-02 -.234E-02 -.130E+03 -.103E-12 -.601E+03 0.986E+02 -.670E-14 0.583E+03 0.312E+02 0.000E+00 0.185E+02 -.194E-03 0.122E-11 -.532E-02 0.139E+03 0.425E-12 -.260E+03 -.104E+03 -.215E-13 0.269E+03 -.355E+02 0.000E+00 -.865E+01 -.132E-02 0.996E-13 0.524E-03 -.143E+03 0.137E-11 -.570E+03 0.113E+03 -.492E-15 0.560E+03 0.309E+02 0.000E+00 0.103E+02 -.327E-03 -.136E-12 -.167E-02 -.244E+01 -.662E+02 0.901E+03 -.584E+01 0.986E+02 -.906E+03 0.830E+01 -.324E+02 0.551E+01 -.124E-02 0.161E-02 -.778E-03 -.244E+01 0.662E+02 0.901E+03 -.584E+01 -.986E+02 -.906E+03 0.830E+01 0.324E+02 0.551E+01 -.124E-02 -.161E-02 -.778E-03 0.125E+03 -.128E+03 -.574E+03 -.124E+03 0.128E+03 0.535E+03 -.395E+00 0.841E+00 0.384E+02 -.482E-03 0.518E-04 -.319E-02 0.125E+03 0.128E+03 -.574E+03 -.124E+03 -.128E+03 0.535E+03 -.395E+00 -.841E+00 0.384E+02 -.482E-03 -.518E-04 -.319E-02 0.101E+03 0.168E+03 -.539E+03 -.108E+03 -.169E+03 0.503E+03 0.707E+01 0.117E+01 0.356E+02 0.229E-02 -.282E-02 0.908E-03 0.101E+03 -.168E+03 -.539E+03 -.108E+03 0.169E+03 0.503E+03 0.707E+01 -.117E+01 0.356E+02 0.229E-02 0.282E-02 0.908E-03 0.139E+02 0.428E+01 0.866E+03 0.714E+01 0.544E+01 -.842E+03 -.210E+02 -.971E+01 -.238E+02 -.140E-02 0.249E-02 -.471E-03 0.139E+02 -.428E+01 0.866E+03 0.714E+01 -.544E+01 -.842E+03 -.210E+02 0.971E+01 -.238E+02 -.140E-02 -.249E-02 -.471E-03 0.625E+02 -.159E-11 0.277E+03 -.395E+02 -.222E-14 -.245E+03 -.230E+02 0.000E+00 -.322E+02 -.227E-02 -.147E-11 0.408E-03 -.133E+03 0.709E-13 -.943E+03 0.136E+03 -.714E-14 0.903E+03 -.334E+01 0.000E+00 0.399E+02 -.709E-02 -.121E-12 -.249E-02 0.409E+02 -.161E-12 0.887E+02 -.426E+02 0.111E-14 -.971E+02 0.173E+01 0.000E+00 0.832E+01 -.381E-03 0.116E-12 0.346E-03 0.910E+02 -.558E-13 -.893E+02 -.982E+02 0.758E-14 0.938E+02 0.719E+01 0.000E+00 -.452E+01 0.127E-03 0.742E-13 0.319E-04 0.534E+02 0.103E+02 0.150E+03 -.592E+02 -.105E+02 -.153E+03 0.577E+01 0.185E+00 0.379E+01 0.404E-04 -.227E-03 -.287E-03 0.534E+02 -.103E+02 0.150E+03 -.592E+02 0.105E+02 -.153E+03 0.577E+01 -.185E+00 0.379E+01 0.404E-04 0.227E-03 -.287E-03 -.157E+01 0.536E+02 0.306E+02 0.140E+01 -.589E+02 -.254E+02 0.144E+00 0.527E+01 -.519E+01 0.207E-03 -.256E-03 -.222E-04 -.157E+01 -.536E+02 0.306E+02 0.140E+01 0.589E+02 -.254E+02 0.144E+00 -.527E+01 -.519E+01 0.207E-03 0.256E-03 -.222E-04 -.426E+02 -.734E+01 0.730E+02 0.455E+02 0.575E+01 -.806E+02 -.285E+01 0.164E+01 0.754E+01 0.903E-04 0.998E-04 -.108E-03 -.426E+02 0.734E+01 0.730E+02 0.455E+02 -.575E+01 -.806E+02 -.285E+01 -.164E+01 0.754E+01 0.903E-04 -.998E-04 -.108E-03 0.199E+02 -.449E+02 -.175E+02 -.269E+02 0.483E+02 0.169E+02 0.703E+01 -.342E+01 0.569E+00 0.668E-04 -.327E-04 0.835E-06 0.199E+02 0.449E+02 -.175E+02 -.269E+02 -.483E+02 0.169E+02 0.703E+01 0.342E+01 0.569E+00 0.668E-04 0.327E-04 0.835E-06 -.651E+02 0.264E+02 -.625E+02 0.730E+02 -.253E+02 0.642E+02 -.789E+01 -.111E+01 -.161E+01 -.132E-03 -.452E-03 -.849E-04 -.651E+02 -.264E+02 -.625E+02 0.730E+02 0.253E+02 0.642E+02 -.789E+01 0.111E+01 -.161E+01 -.132E-03 0.452E-03 -.849E-04 -.362E+01 0.526E+02 0.520E+02 0.272E+01 -.566E+02 -.593E+02 0.928E+00 0.396E+01 0.722E+01 0.246E-03 -.294E-03 0.283E-03 -.362E+01 -.526E+02 0.520E+02 0.272E+01 0.566E+02 -.593E+02 0.928E+00 -.396E+01 0.722E+01 0.246E-03 0.294E-03 0.283E-03 0.904E+01 0.885E+02 0.979E+02 -.915E+01 -.964E+02 -.992E+02 0.119E+00 0.786E+01 0.132E+01 -.126E-03 -.561E-04 -.402E-04 0.904E+01 -.885E+02 0.979E+02 -.915E+01 0.964E+02 -.992E+02 0.119E+00 -.786E+01 0.132E+01 -.126E-03 0.561E-04 -.402E-04 -.151E+02 0.298E+01 0.137E+02 0.186E+02 -.183E+01 -.771E+01 -.346E+01 -.117E+01 -.601E+01 -.258E-03 -.249E-03 -.192E-03 -.151E+02 -.298E+01 0.137E+02 0.186E+02 0.183E+01 -.771E+01 -.346E+01 0.117E+01 -.601E+01 -.258E-03 0.249E-03 -.192E-03 -.347E+02 0.113E-12 -.220E+03 0.355E+02 -.260E-15 0.228E+03 -.722E+00 0.000E+00 -.848E+01 -.183E-03 0.118E-12 -.173E-03 -.950E+02 -.503E-12 -.582E+02 0.103E+03 -.118E-14 0.547E+02 -.779E+01 0.000E+00 0.351E+01 -.300E-03 0.143E-12 0.457E-04 0.442E+02 0.850E-13 0.531E+02 -.469E+02 -.139E-15 -.608E+02 0.273E+01 0.000E+00 0.765E+01 -.361E-04 -.991E-13 0.457E-03 -.396E+02 -.839E-12 -.179E+03 0.407E+02 0.374E-15 0.186E+03 -.105E+01 0.000E+00 -.698E+01 -.478E-04 -.260E-13 -.978E-03 0.936E+02 0.343E-12 -.115E+03 -.100E+03 -.530E-14 0.120E+03 0.669E+01 0.000E+00 -.520E+01 -.159E-04 -.347E-13 -.183E-03 -.105E+03 0.271E-12 -.523E+02 0.113E+03 0.583E-15 0.485E+02 -.764E+01 0.000E+00 0.373E+01 -.250E-03 -.108E-12 -.918E-04 -.508E+02 0.219E+02 0.970E+02 0.559E+02 -.242E+02 -.932E+02 -.510E+01 0.235E+01 -.378E+01 -.227E-05 0.998E-04 -.935E-04 -.508E+02 -.219E+02 0.970E+02 0.559E+02 0.242E+02 -.932E+02 -.510E+01 -.235E+01 -.378E+01 -.227E-05 -.998E-04 -.935E-04 0.197E+02 0.487E+02 0.193E+03 -.217E+02 -.548E+02 -.197E+03 0.209E+01 0.609E+01 0.402E+01 0.306E-04 0.144E-03 -.101E-03 0.197E+02 -.487E+02 0.193E+03 -.217E+02 0.548E+02 -.197E+03 0.209E+01 -.609E+01 0.402E+01 0.306E-04 -.144E-03 -.101E-03 0.628E+02 -.186E+02 -.167E+03 -.694E+02 0.168E+02 0.172E+03 0.663E+01 0.185E+01 -.448E+01 0.240E-03 0.196E-04 -.474E-03 0.628E+02 0.186E+02 -.167E+03 -.694E+02 -.168E+02 0.172E+03 0.663E+01 -.185E+01 -.448E+01 0.240E-03 -.196E-04 -.474E-03 -.974E+01 -.460E+02 -.162E+03 0.155E+02 0.493E+02 0.166E+03 -.578E+01 -.336E+01 -.380E+01 -.831E-03 -.171E-03 -.648E-03 -.974E+01 0.460E+02 -.162E+03 0.155E+02 -.493E+02 0.166E+03 -.578E+01 0.336E+01 -.380E+01 -.831E-03 0.171E-03 -.648E-03 0.453E+02 0.163E+02 -.188E+03 -.500E+02 -.137E+02 0.194E+03 0.467E+01 -.264E+01 -.617E+01 0.923E-04 -.442E-03 0.320E-04 0.453E+02 -.163E+02 -.188E+03 -.500E+02 0.137E+02 0.194E+03 0.467E+01 0.264E+01 -.617E+01 0.923E-04 0.442E-03 0.320E-04 -.115E+02 0.504E+02 -.134E+03 0.171E+02 -.535E+02 0.137E+03 -.561E+01 0.318E+01 -.229E+01 0.311E-03 -.556E-03 0.120E-03 -.115E+02 -.504E+02 -.134E+03 0.171E+02 0.535E+02 0.137E+03 -.561E+01 -.318E+01 -.229E+01 0.311E-03 0.556E-03 0.120E-03 0.176E+02 0.692E+02 0.167E+03 -.189E+02 -.768E+02 -.169E+03 0.127E+01 0.754E+01 0.165E+01 -.711E-04 0.863E-04 -.138E-03 0.176E+02 -.692E+02 0.167E+03 -.189E+02 0.768E+02 -.169E+03 0.127E+01 -.754E+01 0.165E+01 -.711E-04 -.863E-04 -.138E-03 0.457E+02 -.373E+02 0.198E+03 -.501E+02 0.421E+02 -.203E+03 0.441E+01 -.488E+01 0.437E+01 -.620E-04 0.252E-03 -.170E-03 0.457E+02 0.373E+02 0.198E+03 -.501E+02 -.421E+02 -.203E+03 0.441E+01 0.488E+01 0.437E+01 -.620E-04 -.252E-03 -.170E-03 -.169E+02 -.322E-12 0.146E+03 0.197E+02 -.489E-14 -.153E+03 -.278E+01 0.000E+00 0.678E+01 -.318E-04 -.224E-12 -.268E-03 0.629E+02 -.634E-12 -.207E+03 -.703E+02 0.317E-14 0.211E+03 0.743E+01 0.000E+00 -.410E+01 -.144E-03 0.830E-14 -.107E-03 0.851E+02 0.269E-12 0.525E+02 -.934E+02 -.810E-14 -.531E+02 0.823E+01 0.000E+00 0.569E+00 -.245E-03 -.231E-12 0.665E-04 -.820E+02 0.182E-12 -.208E+03 0.884E+02 -.247E-14 0.213E+03 -.649E+01 0.000E+00 -.548E+01 0.629E-03 -.327E-13 0.341E-03 ----------------------------------------------------------------------------------------------- 0.646E+02 0.510E-10 0.132E+03 0.497E-12 0.300E-12 -.119E-10 -.646E+02 0.000E+00 -.132E+03 0.125E-02 0.147E-11 -.363E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.93388 8.02780 1.58081 0.001060 0.000000 -0.008685 4.45483 8.02780 4.09721 -0.003452 0.000000 0.003269 5.59223 13.19021 4.55140 0.003822 0.005093 0.000080 5.59223 2.86539 4.55140 0.003822 -0.005093 0.000080 0.03577 0.00000 4.20238 -0.006220 0.000000 -0.000362 3.42093 0.00000 1.33910 -0.002211 0.000000 0.002414 2.87724 4.95608 2.19055 -0.005427 -0.005620 -0.003017 2.87724 11.09952 2.19055 -0.005427 0.005620 -0.003017 8.88133 12.18549 3.26351 -0.009532 0.023067 0.005248 8.88133 3.87011 3.26351 -0.009532 -0.023067 0.005248 1.39493 12.18414 7.97661 -0.008685 0.003595 -0.005192 1.39493 3.87146 7.97661 -0.008685 -0.003595 -0.005192 8.39851 0.00000 8.23174 -0.001885 0.000000 0.019014 3.46729 8.02780 7.99057 0.007666 0.000000 0.011023 6.15045 11.80994 8.21223 0.004498 -0.009502 0.012130 6.15045 4.24566 8.21223 0.004498 0.009502 0.012130 8.52692 13.35958 6.15480 0.012629 0.000297 -0.004571 8.52692 2.69602 6.15480 0.012629 -0.000297 -0.004571 3.78814 10.75515 5.95555 -0.024320 -0.017961 -0.022029 3.78814 5.30045 5.95555 -0.024320 0.017961 -0.022029 8.52386 13.27831 9.89625 0.008500 0.007589 0.005302 8.52386 2.77729 9.89625 0.008500 -0.007589 0.005302 3.55762 10.75989 9.82222 0.008071 -0.010879 0.004359 3.55762 5.29571 9.82222 0.008071 0.010879 0.004359 1.37327 8.02780 2.79989 0.002785 0.000000 -0.004941 7.54334 8.02780 4.89657 0.003758 0.000000 -0.005744 2.77481 14.11895 3.69197 -0.004008 -0.001134 -0.001751 2.77481 1.93665 3.69197 -0.004008 0.001134 -0.001751 6.45615 0.00000 1.98703 -0.000234 0.000000 0.002423 0.41753 0.00000 1.02180 0.000805 0.000000 -0.001045 5.69348 5.70236 1.18417 0.002889 0.005836 -0.001634 5.69348 10.35324 1.18417 0.002889 -0.005836 -0.001634 4.73910 11.68401 6.60600 -0.018911 -0.041572 -0.029762 4.73910 4.37159 6.60600 -0.018911 0.041572 -0.029762 9.48524 12.27996 6.43847 -0.011175 0.015008 -0.008821 9.48524 3.77564 6.43847 -0.011175 -0.015008 -0.008821 7.18507 13.06749 6.66132 -0.005242 -0.006028 0.002333 7.18507 2.98811 6.66132 -0.005242 0.006028 0.002333 9.03732 14.68363 6.60906 0.000165 -0.003944 0.012939 9.03732 1.37197 6.60906 0.000165 0.003944 0.012939 3.98619 9.36481 6.42343 0.007333 0.027916 -0.008020 3.98619 6.69079 6.42343 0.007333 -0.027916 -0.008020 2.37321 11.20766 6.20481 0.024185 0.007087 -0.001443 2.37321 4.84794 6.20481 0.024185 -0.007087 -0.001443 8.41463 13.49121 4.62689 0.011016 -0.019809 -0.001575 8.41463 2.56439 4.62689 0.011016 0.019809 -0.001575 4.03372 10.77702 4.47451 0.011632 0.010793 0.035664 4.03372 5.27858 4.47451 0.011632 -0.010793 0.035664 1.51139 8.02780 7.10418 -0.020897 0.000000 0.001171 7.79366 10.51142 3.21831 -0.001540 -0.013695 -0.009404 7.79366 5.54418 3.21831 -0.001540 0.013695 -0.009404 2.09138 14.01483 7.10170 0.010631 0.014012 -0.000068 2.09138 2.04077 7.10170 0.010631 -0.014012 -0.000068 7.28229 10.14353 7.48543 -0.006291 -0.001277 -0.001018 7.28229 5.91207 7.48543 -0.006291 0.001277 -0.001018 0.80503 10.99757 4.01040 0.015444 -0.011196 0.009955 0.80503 5.05803 4.01040 0.015444 0.011196 0.009955 2.95807 11.99272 9.17907 -0.002265 0.014380 -0.009810 2.95807 4.06288 9.17907 -0.002265 -0.014380 -0.009810 7.74605 12.06659 9.42446 -0.002958 -0.015008 0.003179 7.74605 3.98901 9.42446 -0.002958 0.015008 0.003179 0.24032 13.24423 9.19491 0.020329 -0.009390 0.010582 0.24032 2.81137 9.19491 0.020329 0.009390 0.010582 7.77423 14.50507 9.37979 -0.025556 0.034284 -0.003782 7.77423 1.55053 9.37979 -0.025556 -0.034284 -0.003782 2.84155 9.56820 9.15454 0.006949 -0.002232 0.000713 2.84155 6.48740 9.15454 0.006949 0.002232 0.000713 4.99187 10.71362 9.41890 0.003939 0.001476 0.000054 4.99187 5.34198 9.41890 0.003939 -0.001476 0.000054 8.64938 13.31591 11.33039 0.002331 -0.000091 -0.016917 8.64938 2.73969 11.33039 0.002331 0.000091 -0.016917 3.36755 10.73032 11.24605 0.001994 0.001310 -0.007237 3.36755 5.32528 11.24605 0.001994 -0.001310 -0.007237 5.35536 8.02780 8.73569 -0.002835 0.000000 0.010138 6.51968 0.00000 7.33395 -0.011183 0.000000 -0.003972 0.74980 0.00000 8.81527 0.009134 0.000000 0.004575 0.59564 2.95645 2.00630 0.005304 0.002000 -0.005238 0.59564 13.09915 2.00630 0.005304 -0.002000 -0.005238 5.28257 13.63920 8.74043 0.001891 0.001954 0.000243 5.28257 2.41640 8.74043 0.001891 -0.001954 0.000243 0.41232 10.38562 8.60792 0.005598 -0.000371 0.002163 0.41232 5.66998 8.60792 0.005598 0.000371 0.002163 7.30052 3.10705 2.05696 0.001420 -0.002168 -0.000720 7.30052 12.94855 2.05696 0.001420 0.002168 -0.000720 5.35396 0.00000 4.81104 0.013379 0.000000 -0.000176 1.01184 0.00000 11.39450 -0.002907 0.000000 0.022649 1.29179 8.02780 6.16080 0.004212 0.000000 -0.017406 0.67506 8.02780 7.59875 -0.011553 0.000000 0.028459 6.94743 10.46689 2.66873 0.000706 0.000082 -0.001796 6.94743 5.58871 2.66873 0.000706 -0.000082 -0.001796 7.75841 9.79107 3.90819 -0.002055 -0.006922 -0.001803 7.75841 6.26453 3.90819 -0.002055 0.006922 -0.001803 2.40540 13.82929 6.19467 -0.006254 0.001063 0.004258 2.40540 2.22631 6.19467 -0.006254 -0.001063 0.004258 1.20511 14.44217 6.99380 -0.004474 -0.008129 0.003113 1.20511 1.61343 6.99380 -0.004474 0.008129 0.003113 8.24365 10.26686 7.65394 0.027240 -0.000678 0.022562 8.24365 5.78874 7.65394 0.027240 0.000678 0.022562 7.19597 9.68338 6.63020 0.002634 -0.008478 -0.009195 7.19597 6.37222 6.63020 0.002634 0.008478 -0.009195 0.79598 10.02434 3.85707 -0.003182 -0.002534 -0.007637 0.79598 6.03126 3.85707 -0.003182 0.002534 -0.007637 1.31361 11.14412 4.87477 -0.000880 0.009829 0.000774 1.31361 4.91148 4.87477 -0.000880 -0.009829 0.000774 5.45920 8.02780 9.70190 0.003746 0.000000 -0.034478 6.24492 8.02780 8.35206 -0.003394 0.000000 -0.003782 6.17464 0.00000 6.41661 0.004402 0.000000 -0.013891 0.91568 0.00000 9.80966 -0.025003 0.000000 0.005302 5.74169 0.00000 7.91571 -0.001554 0.000000 0.013940 1.62165 0.00000 8.39445 0.009116 0.000000 -0.012203 1.35638 2.59691 2.57209 -0.004538 0.000452 0.002823 1.35638 13.45869 2.57209 -0.004538 -0.000452 0.002823 0.32475 2.14728 1.49004 -0.004728 -0.000358 0.005090 0.32475 13.90832 1.49004 -0.004728 0.000358 0.005090 4.50888 13.42862 9.30463 -0.012863 -0.006021 -0.006514 4.50888 2.62698 9.30463 -0.012863 0.006021 -0.006514 6.01294 14.06900 9.26060 0.008028 0.003859 -0.003550 6.01294 1.98660 9.26060 0.008028 -0.003859 -0.003550 9.47047 10.69566 9.36500 0.003409 0.004101 0.012727 9.47047 5.35994 9.36500 0.003409 -0.004101 0.012727 1.24251 9.92365 8.96813 0.007940 -0.000694 -0.000253 1.24251 6.13195 8.96813 0.007940 0.000694 -0.000253 7.12422 2.15874 1.83252 -0.003780 0.012799 0.001581 7.12422 13.89686 1.83252 -0.003780 -0.012799 0.001581 6.73941 3.69993 1.50101 -0.000083 -0.004814 0.007041 6.73941 12.35567 1.50101 -0.000083 0.004814 0.007041 5.70825 0.00000 3.87646 -0.007833 0.000000 0.009462 0.17548 0.00000 11.88923 -0.017825 0.000000 -0.003318 4.38066 0.00000 4.72190 -0.012966 0.000000 -0.000851 1.73641 0.00000 12.03749 -0.031674 0.000000 -0.007295 ----------------------------------------------------------------------------------- total drift: -0.032978 0.000000 0.014398 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4613420314 eV energy without entropy= -680.4613420314 energy(sigma->0) = -680.46134203 d Force = 0.6383322E-03[ 0.447E-03, 0.829E-03] d Energy = 0.6780865E-03-0.398E-04 d Force = 0.1330120E+01[ 0.133E+01, 0.133E+01] d Ewald = 0.1330120E+01 0.232E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1648047E-02 (-0.1160223E+00) number of electron 559.9999995 magnetization augmentation part 34.9545304 magnetization free energy = -0.670924719887E+03 energy without entropy= -0.670924719887E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2391208E-02 (-0.2745872E-02) number of electron 559.9999995 magnetization augmentation part 34.9554082 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8957 0.8957 free energy = -0.670927111095E+03 energy without entropy= -0.670927111095E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1657049E-03 (-0.7170150E-04) number of electron 559.9999995 magnetization augmentation part 34.9547880 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5129 0.9921 2.0337 free energy = -0.670926945390E+03 energy without entropy= -0.670926945390E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2265629E-04 (-0.9086083E-04) number of electron 559.9999995 magnetization augmentation part 34.9544596 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2938 2.1682 0.8567 0.8567 free energy = -0.670926922734E+03 energy without entropy= -0.670926922734E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1679780E-04 (-0.1658228E-04) number of electron 559.9999995 magnetization augmentation part 34.9545929 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3196 2.4852 0.8884 0.9524 0.9524 free energy = -0.670926905936E+03 energy without entropy= -0.670926905936E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.6289774E-06 (-0.6958608E-05) number of electron 559.9999995 magnetization augmentation part 34.9545929 magnetization free energy = -0.670926905307E+03 energy without entropy= -0.670926905307E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1114 2 -39.8277 3 -39.5859 4 -39.5859 5 -39.9205 6 -40.5898 7 -40.5046 8 -40.5046 9 -44.2080 10 -44.2080 11 -42.3846 12 -42.3846 13 -42.3422 14 -42.3768 15 -42.3154 16 -42.3154 17 -99.0730 18 -99.0730 19 -98.7453 20 -98.7453 21 -97.1060 22 -97.1060 23 -97.1941 24 -97.1941 25 -98.1937 26 -98.3794 27 -98.1997 28 -98.1997 29 -98.1016 30 -97.5119 31 -98.1466 32 -98.1466 33 -78.2931 34 -78.2931 35 -78.5312 36 -78.5312 37 -78.5097 38 -78.5097 39 -78.6871 40 -78.6871 41 -78.2931 42 -78.2931 43 -78.4251 44 -78.4251 45 -78.9681 46 -78.9681 47 -78.2702 48 -78.2702 49 -79.3905 50 -80.3088 51 -80.3088 52 -78.9197 53 -78.9197 54 -79.0343 55 -79.0343 56 -80.0011 57 -80.0011 58 -76.9952 59 -76.9952 60 -76.8894 61 -76.8894 62 -76.8354 63 -76.8354 64 -76.9948 65 -76.9948 66 -77.1810 67 -77.1810 68 -76.9084 69 -76.9084 70 -76.1785 71 -76.1785 72 -76.2669 73 -76.2669 74 -78.5331 75 -78.6439 76 -77.9845 77 -80.2143 78 -80.2143 79 -78.1595 80 -78.1595 81 -78.5230 82 -78.5230 83 -80.3546 84 -80.3546 85 -79.5587 86 -77.9539 87 -43.4592 88 -43.2203 89 -43.3086 90 -43.3086 91 -43.5491 92 -43.5491 93 -42.7850 94 -42.7850 95 -42.4232 96 -42.4232 97 -42.4625 98 -42.4625 99 -42.9155 100 -42.9155 101 -43.6423 102 -43.6423 103 -42.6539 104 -42.6539 105 -42.3367 106 -42.4907 107 -42.3603 108 -40.8659 109 -42.5857 110 -42.2811 111 -43.2188 112 -43.2188 113 -43.3998 114 -43.3998 115 -41.7646 116 -41.7646 117 -41.4380 118 -41.4380 119 -42.1338 120 -42.1338 121 -41.3649 122 -41.3649 123 -43.6660 124 -43.6660 125 -43.7859 126 -43.7859 127 -42.8942 128 -41.7318 129 -43.4377 130 -42.0129 E-fermi : -2.6622 XC(G=0): -3.8761 alpha+bet : -3.0568 Fermi energy: -2.6621808404 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8121 2.00000 2 -33.3047 2.00000 3 -33.2271 2.00000 4 -33.2271 2.00000 5 -32.6367 2.00000 6 -32.5556 2.00000 7 -32.3287 2.00000 8 -32.3283 2.00000 9 -27.4994 2.00000 10 -27.4921 2.00000 11 -27.1133 2.00000 12 -27.1058 2.00000 13 -25.5501 2.00000 14 -25.5437 2.00000 15 -25.4504 2.00000 16 -25.4448 2.00000 17 -24.9927 2.00000 18 -24.9908 2.00000 19 -24.7895 2.00000 20 -24.7867 2.00000 21 -24.7521 2.00000 22 -24.7502 2.00000 23 -24.5160 2.00000 24 -24.5142 2.00000 25 -24.2309 2.00000 26 -24.1165 2.00000 27 -23.7408 2.00000 28 -23.7133 2.00000 29 -23.7113 2.00000 30 -23.6955 2.00000 31 -23.4063 2.00000 32 -23.3419 2.00000 33 -23.3287 2.00000 34 -23.3057 2.00000 35 -23.3038 2.00000 36 -23.2495 2.00000 37 -23.1896 2.00000 38 -23.1740 2.00000 39 -23.0855 2.00000 40 -23.0791 2.00000 41 -23.0368 2.00000 42 -22.9817 2.00000 43 -22.9145 2.00000 44 -22.8996 2.00000 45 -22.8511 2.00000 46 -22.7778 2.00000 47 -22.7775 2.00000 48 -22.7601 2.00000 49 -22.7591 2.00000 50 -22.4090 2.00000 51 -21.4737 2.00000 52 -21.4622 2.00000 53 -21.3985 2.00000 54 -21.3930 2.00000 55 -21.3529 2.00000 56 -21.3404 2.00000 57 -21.3196 2.00000 58 -21.2987 2.00000 59 -21.2746 2.00000 60 -21.2587 2.00000 61 -21.2241 2.00000 62 -21.2142 2.00000 63 -18.0133 2.00000 64 -17.9010 2.00000 65 -17.8324 2.00000 66 -17.8002 2.00000 67 -17.7850 2.00000 68 -17.6881 2.00000 69 -17.6711 2.00000 70 -17.3240 2.00000 71 -17.2535 2.00000 72 -17.1805 2.00000 73 -17.1621 2.00000 74 -16.8336 2.00000 75 -16.7885 2.00000 76 -16.7706 2.00000 77 -16.7447 2.00000 78 -16.7298 2.00000 79 -16.7209 2.00000 80 -16.6556 2.00000 81 -16.6540 2.00000 82 -16.5426 2.00000 83 -16.1635 2.00000 84 -16.1534 2.00000 85 -16.0917 2.00000 86 -16.0650 2.00000 87 -16.0560 2.00000 88 -16.0363 2.00000 89 -15.8905 2.00000 90 -15.8734 2.00000 91 -15.8521 2.00000 92 -15.8449 2.00000 93 -15.8318 2.00000 94 -15.8266 2.00000 95 -13.4678 2.00000 96 -13.3115 2.00000 97 -13.1956 2.00000 98 -13.1134 2.00000 99 -12.9969 2.00000 100 -12.8260 2.00000 101 -12.6529 2.00000 102 -12.5548 2.00000 103 -12.4053 2.00000 104 -12.3546 2.00000 105 -12.2315 2.00000 106 -12.2220 2.00000 107 -12.1733 2.00000 108 -12.0217 2.00000 109 -11.8463 2.00000 110 -11.8354 2.00000 111 -11.7277 2.00000 112 -11.6581 2.00000 113 -11.6527 2.00000 114 -11.5999 2.00000 115 -11.5429 2.00000 116 -11.3533 2.00000 117 -11.3151 2.00000 118 -11.1635 2.00000 119 -11.0860 2.00000 120 -11.0210 2.00000 121 -10.9591 2.00000 122 -10.9489 2.00000 123 -10.8862 2.00000 124 -10.8358 2.00000 125 -10.7527 2.00000 126 -10.7469 2.00000 127 -10.7011 2.00000 128 -10.6552 2.00000 129 -10.5991 2.00000 130 -10.5919 2.00000 131 -10.4965 2.00000 132 -10.4017 2.00000 133 -10.3991 2.00000 134 -10.2192 2.00000 135 -10.1822 2.00000 136 -10.1015 2.00000 137 -10.0867 2.00000 138 -10.0600 2.00000 139 -9.9684 2.00000 140 -9.9494 2.00000 141 -9.6924 2.00000 142 -9.6544 2.00000 143 -9.5263 2.00000 144 -9.4304 2.00000 145 -9.3657 2.00000 146 -9.3648 2.00000 147 -9.3578 2.00000 148 -9.2709 2.00000 149 -9.2281 2.00000 150 -8.9727 2.00000 151 -8.9578 2.00000 152 -8.8950 2.00000 153 -8.8808 2.00000 154 -8.7123 2.00000 155 -8.4116 2.00000 156 -8.3689 2.00000 157 -8.3572 2.00000 158 -8.3141 2.00000 159 -8.2211 2.00000 160 -8.1590 2.00000 161 -8.0415 2.00000 162 -8.0052 2.00000 163 -7.9665 2.00000 164 -7.8918 2.00000 165 -7.8867 2.00000 166 -7.8367 2.00000 167 -7.8033 2.00000 168 -7.7701 2.00000 169 -7.7340 2.00000 170 -7.6576 2.00000 171 -7.6522 2.00000 172 -7.5815 2.00000 173 -7.5043 2.00000 174 -7.4567 2.00000 175 -7.4499 2.00000 176 -7.3377 2.00000 177 -7.3335 2.00000 178 -7.2928 2.00000 179 -7.2859 2.00000 180 -7.2461 2.00000 181 -7.2182 2.00000 182 -7.2048 2.00000 183 -7.1731 2.00000 184 -7.1080 2.00000 185 -7.0812 2.00000 186 -7.0694 2.00000 187 -6.9980 2.00000 188 -6.9771 2.00000 189 -6.9334 2.00000 190 -6.9131 2.00000 191 -6.9050 2.00000 192 -6.8405 2.00000 193 -6.7643 2.00000 194 -6.7207 2.00000 195 -6.6954 2.00000 196 -6.6574 2.00000 197 -6.6222 2.00000 198 -6.5512 2.00000 199 -6.4437 2.00000 200 -6.4268 2.00000 201 -6.4193 2.00000 202 -6.3517 2.00000 203 -6.2368 2.00000 204 -6.2345 2.00000 205 -6.2126 2.00000 206 -6.1368 2.00000 207 -6.1260 2.00000 208 -6.0938 2.00000 209 -6.0823 2.00000 210 -6.0730 2.00000 211 -6.0557 2.00000 212 -6.0390 2.00000 213 -6.0307 2.00000 214 -6.0102 2.00000 215 -6.0091 2.00000 216 -5.9896 2.00000 217 -5.9666 2.00000 218 -5.9382 2.00000 219 -5.9330 2.00000 220 -5.8935 2.00000 221 -5.8879 2.00000 222 -5.8806 2.00000 223 -5.8298 2.00000 224 -5.8250 2.00000 225 -5.7987 2.00000 226 -5.7787 2.00000 227 -5.7783 2.00000 228 -5.7326 2.00000 229 -5.7166 2.00000 230 -5.6823 2.00000 231 -5.6545 2.00000 232 -5.6400 2.00000 233 -5.6292 2.00000 234 -5.5372 2.00000 235 -5.5065 2.00000 236 -5.4723 2.00000 237 -5.3982 2.00000 238 -5.3130 2.00000 239 -5.2831 2.00000 240 -5.2539 2.00000 241 -5.2022 2.00000 242 -5.1733 2.00000 243 -5.1464 2.00000 244 -5.1417 2.00000 245 -5.1288 2.00000 246 -5.0924 2.00000 247 -5.0857 2.00000 248 -5.0766 2.00000 249 -5.0523 2.00000 250 -5.0333 2.00000 251 -5.0192 2.00000 252 -5.0130 2.00000 253 -4.9828 2.00000 254 -4.9824 2.00000 255 -4.9625 2.00000 256 -4.9121 2.00000 257 -4.8811 2.00000 258 -4.8275 2.00000 259 -4.8072 2.00000 260 -4.8027 2.00000 261 -4.7836 2.00000 262 -4.7415 2.00000 263 -4.7265 2.00000 264 -4.7108 2.00000 265 -4.6828 2.00000 266 -4.5748 2.00000 267 -4.4669 2.00000 268 -4.3596 2.00000 269 -3.8831 2.00000 270 -3.7100 2.00000 271 -3.6059 2.00000 272 -3.4670 2.00000 273 -3.1273 2.00000 274 -3.0707 2.00000 275 -3.0702 2.00000 276 -3.0427 2.00000 277 -3.0199 2.00000 278 -2.9412 2.00000 279 -2.9129 2.00000 280 -2.8963 2.00000 281 -0.5710 0.00000 282 0.2130 0.00000 283 0.2506 0.00000 284 0.6972 0.00000 285 1.1219 0.00000 286 1.1670 0.00000 287 1.1934 0.00000 288 1.3491 0.00000 289 1.4555 0.00000 290 1.5506 0.00000 291 1.7132 0.00000 292 1.7499 0.00000 293 1.8100 0.00000 294 1.8507 0.00000 295 1.9628 0.00000 296 2.0331 0.00000 297 2.0789 0.00000 298 2.1757 0.00000 299 2.2259 0.00000 300 2.2429 0.00000 301 2.3357 0.00000 302 2.3781 0.00000 303 2.4324 0.00000 304 2.4654 0.00000 305 2.5680 0.00000 306 2.6298 0.00000 307 2.6948 0.00000 308 2.7738 0.00000 309 2.7897 0.00000 310 2.8032 0.00000 311 2.8457 0.00000 312 2.8619 0.00000 313 2.9002 0.00000 314 2.9613 0.00000 315 3.0458 0.00000 316 3.0498 0.00000 317 3.1334 0.00000 318 3.1579 0.00000 319 3.1710 0.00000 320 3.1926 0.00000 321 3.2804 0.00000 322 3.2831 0.00000 323 3.3322 0.00000 324 3.3702 0.00000 325 3.4156 0.00000 326 3.4194 0.00000 327 3.4893 0.00000 328 3.4970 0.00000 329 3.5557 0.00000 330 3.5583 0.00000 331 3.6127 0.00000 332 3.6615 0.00000 333 3.6635 0.00000 334 3.7095 0.00000 335 3.7236 0.00000 336 3.7405 0.00000 337 3.7809 0.00000 338 3.8123 0.00000 339 3.8691 0.00000 340 3.8897 0.00000 341 3.9211 0.00000 342 3.9272 0.00000 343 3.9860 0.00000 344 4.0104 0.00000 345 4.0217 0.00000 346 4.0464 0.00000 347 4.0485 0.00000 348 4.0856 0.00000 349 4.1142 0.00000 350 4.1250 0.00000 351 4.1766 0.00000 352 4.1795 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8121 2.00000 2 -33.3047 2.00000 3 -33.2271 2.00000 4 -33.2271 2.00000 5 -32.6367 2.00000 6 -32.5556 2.00000 7 -32.3287 2.00000 8 -32.3283 2.00000 9 -27.4993 2.00000 10 -27.4920 2.00000 11 -27.1135 2.00000 12 -27.1059 2.00000 13 -25.5493 2.00000 14 -25.5429 2.00000 15 -25.4512 2.00000 16 -25.4457 2.00000 17 -24.9928 2.00000 18 -24.9909 2.00000 19 -24.7895 2.00000 20 -24.7867 2.00000 21 -24.7521 2.00000 22 -24.7503 2.00000 23 -24.5156 2.00000 24 -24.5138 2.00000 25 -24.2309 2.00000 26 -24.1165 2.00000 27 -23.7397 2.00000 28 -23.7140 2.00000 29 -23.7122 2.00000 30 -23.6978 2.00000 31 -23.4058 2.00000 32 -23.3409 2.00000 33 -23.3258 2.00000 34 -23.3066 2.00000 35 -23.3027 2.00000 36 -23.2492 2.00000 37 -23.1899 2.00000 38 -23.1743 2.00000 39 -23.0831 2.00000 40 -23.0778 2.00000 41 -23.0367 2.00000 42 -22.9828 2.00000 43 -22.9171 2.00000 44 -22.9015 2.00000 45 -22.8510 2.00000 46 -22.7776 2.00000 47 -22.7771 2.00000 48 -22.7606 2.00000 49 -22.7598 2.00000 50 -22.4090 2.00000 51 -21.4704 2.00000 52 -21.4590 2.00000 53 -21.3851 2.00000 54 -21.3834 2.00000 55 -21.3578 2.00000 56 -21.3428 2.00000 57 -21.3300 2.00000 58 -21.3075 2.00000 59 -21.2763 2.00000 60 -21.2605 2.00000 61 -21.2239 2.00000 62 -21.2140 2.00000 63 -18.0168 2.00000 64 -17.9010 2.00000 65 -17.8327 2.00000 66 -17.7931 2.00000 67 -17.7853 2.00000 68 -17.6938 2.00000 69 -17.6827 2.00000 70 -17.3234 2.00000 71 -17.2532 2.00000 72 -17.1609 2.00000 73 -17.1489 2.00000 74 -16.8336 2.00000 75 -16.7882 2.00000 76 -16.7706 2.00000 77 -16.7441 2.00000 78 -16.7300 2.00000 79 -16.7225 2.00000 80 -16.6544 2.00000 81 -16.6534 2.00000 82 -16.5632 2.00000 83 -16.1624 2.00000 84 -16.1542 2.00000 85 -16.0919 2.00000 86 -16.0665 2.00000 87 -16.0567 2.00000 88 -16.0362 2.00000 89 -15.8897 2.00000 90 -15.8738 2.00000 91 -15.8520 2.00000 92 -15.8431 2.00000 93 -15.8324 2.00000 94 -15.8267 2.00000 95 -13.4182 2.00000 96 -13.2604 2.00000 97 -13.1857 2.00000 98 -13.1195 2.00000 99 -13.0556 2.00000 100 -12.9101 2.00000 101 -12.6493 2.00000 102 -12.5546 2.00000 103 -12.4021 2.00000 104 -12.3526 2.00000 105 -12.2323 2.00000 106 -12.2211 2.00000 107 -12.1736 2.00000 108 -12.0194 2.00000 109 -11.8691 2.00000 110 -11.8640 2.00000 111 -11.7451 2.00000 112 -11.6524 2.00000 113 -11.6200 2.00000 114 -11.5274 2.00000 115 -11.5272 2.00000 116 -11.3471 2.00000 117 -11.3229 2.00000 118 -11.1881 2.00000 119 -11.0952 2.00000 120 -11.0584 2.00000 121 -10.9277 2.00000 122 -10.8959 2.00000 123 -10.8879 2.00000 124 -10.8423 2.00000 125 -10.7970 2.00000 126 -10.7968 2.00000 127 -10.7378 2.00000 128 -10.6619 2.00000 129 -10.5895 2.00000 130 -10.5701 2.00000 131 -10.4362 2.00000 132 -10.4165 2.00000 133 -10.3748 2.00000 134 -10.1852 2.00000 135 -10.1725 2.00000 136 -10.0962 2.00000 137 -10.0954 2.00000 138 -10.0631 2.00000 139 -9.9820 2.00000 140 -9.9445 2.00000 141 -9.7124 2.00000 142 -9.6771 2.00000 143 -9.5376 2.00000 144 -9.4341 2.00000 145 -9.4024 2.00000 146 -9.3633 2.00000 147 -9.3025 2.00000 148 -9.2664 2.00000 149 -9.1195 2.00000 150 -9.0368 2.00000 151 -8.9636 2.00000 152 -8.9325 2.00000 153 -8.8790 2.00000 154 -8.6859 2.00000 155 -8.4546 2.00000 156 -8.4075 2.00000 157 -8.3816 2.00000 158 -8.2879 2.00000 159 -8.2136 2.00000 160 -8.1539 2.00000 161 -7.9928 2.00000 162 -7.9814 2.00000 163 -7.9546 2.00000 164 -7.9439 2.00000 165 -7.9149 2.00000 166 -7.8374 2.00000 167 -7.7689 2.00000 168 -7.7624 2.00000 169 -7.7286 2.00000 170 -7.6420 2.00000 171 -7.6319 2.00000 172 -7.5692 2.00000 173 -7.5034 2.00000 174 -7.4841 2.00000 175 -7.4769 2.00000 176 -7.4142 2.00000 177 -7.3968 2.00000 178 -7.2847 2.00000 179 -7.2272 2.00000 180 -7.2087 2.00000 181 -7.1787 2.00000 182 -7.1656 2.00000 183 -7.1184 2.00000 184 -7.0853 2.00000 185 -7.0680 2.00000 186 -7.0429 2.00000 187 -7.0264 2.00000 188 -6.9473 2.00000 189 -6.9437 2.00000 190 -6.9000 2.00000 191 -6.8997 2.00000 192 -6.8225 2.00000 193 -6.8171 2.00000 194 -6.7288 2.00000 195 -6.7267 2.00000 196 -6.7072 2.00000 197 -6.6646 2.00000 198 -6.5504 2.00000 199 -6.4597 2.00000 200 -6.3967 2.00000 201 -6.3451 2.00000 202 -6.3185 2.00000 203 -6.2711 2.00000 204 -6.2323 2.00000 205 -6.2019 2.00000 206 -6.1517 2.00000 207 -6.1174 2.00000 208 -6.1009 2.00000 209 -6.0651 2.00000 210 -6.0457 2.00000 211 -6.0449 2.00000 212 -6.0435 2.00000 213 -6.0261 2.00000 214 -6.0156 2.00000 215 -5.9992 2.00000 216 -5.9901 2.00000 217 -5.9756 2.00000 218 -5.9750 2.00000 219 -5.9475 2.00000 220 -5.9174 2.00000 221 -5.8763 2.00000 222 -5.8644 2.00000 223 -5.8552 2.00000 224 -5.8250 2.00000 225 -5.7970 2.00000 226 -5.7770 2.00000 227 -5.7729 2.00000 228 -5.7653 2.00000 229 -5.7340 2.00000 230 -5.6943 2.00000 231 -5.6746 2.00000 232 -5.6411 2.00000 233 -5.6030 2.00000 234 -5.4985 2.00000 235 -5.4740 2.00000 236 -5.4682 2.00000 237 -5.3838 2.00000 238 -5.3354 2.00000 239 -5.2745 2.00000 240 -5.2689 2.00000 241 -5.1799 2.00000 242 -5.1686 2.00000 243 -5.1671 2.00000 244 -5.1514 2.00000 245 -5.1482 2.00000 246 -5.1123 2.00000 247 -5.1097 2.00000 248 -5.0987 2.00000 249 -5.0779 2.00000 250 -5.0433 2.00000 251 -5.0342 2.00000 252 -5.0112 2.00000 253 -5.0008 2.00000 254 -4.9596 2.00000 255 -4.9051 2.00000 256 -4.8990 2.00000 257 -4.8878 2.00000 258 -4.8702 2.00000 259 -4.8116 2.00000 260 -4.8097 2.00000 261 -4.7920 2.00000 262 -4.7477 2.00000 263 -4.7421 2.00000 264 -4.7113 2.00000 265 -4.6886 2.00000 266 -4.5725 2.00000 267 -4.4669 2.00000 268 -4.3621 2.00000 269 -3.8275 2.00000 270 -3.6606 2.00000 271 -3.6543 2.00000 272 -3.5164 2.00000 273 -3.1305 2.00000 274 -3.0760 2.00000 275 -3.0668 2.00000 276 -3.0485 2.00000 277 -2.9953 2.00000 278 -2.9306 2.00000 279 -2.9272 2.00000 280 -2.9094 2.00000 281 -0.0814 0.00000 282 -0.0442 0.00000 283 0.5400 0.00000 284 0.7111 0.00000 285 0.7380 0.00000 286 0.8966 0.00000 287 0.9312 0.00000 288 1.2206 0.00000 289 1.6036 0.00000 290 1.7036 0.00000 291 1.7137 0.00000 292 1.7723 0.00000 293 1.8560 0.00000 294 1.8799 0.00000 295 1.9605 0.00000 296 2.0736 0.00000 297 2.1083 0.00000 298 2.1388 0.00000 299 2.2193 0.00000 300 2.3418 0.00000 301 2.3727 0.00000 302 2.4148 0.00000 303 2.5062 0.00000 304 2.5377 0.00000 305 2.5819 0.00000 306 2.6360 0.00000 307 2.6781 0.00000 308 2.6806 0.00000 309 2.7608 0.00000 310 2.7889 0.00000 311 2.8238 0.00000 312 2.8874 0.00000 313 2.9078 0.00000 314 2.9889 0.00000 315 3.0215 0.00000 316 3.0953 0.00000 317 3.1578 0.00000 318 3.1644 0.00000 319 3.2146 0.00000 320 3.2154 0.00000 321 3.2373 0.00000 322 3.2640 0.00000 323 3.2671 0.00000 324 3.3450 0.00000 325 3.3737 0.00000 326 3.4099 0.00000 327 3.4442 0.00000 328 3.4673 0.00000 329 3.5355 0.00000 330 3.5608 0.00000 331 3.6024 0.00000 332 3.6494 0.00000 333 3.6697 0.00000 334 3.7221 0.00000 335 3.7411 0.00000 336 3.7545 0.00000 337 3.7679 0.00000 338 3.7980 0.00000 339 3.8020 0.00000 340 3.8109 0.00000 341 3.8661 0.00000 342 3.8911 0.00000 343 3.9072 0.00000 344 3.9270 0.00000 345 3.9653 0.00000 346 4.0403 0.00000 347 4.0444 0.00000 348 4.0830 0.00000 349 4.1062 0.00000 350 4.1162 0.00000 351 4.1567 0.00000 352 4.1631 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.522 -1.097 -0.000 0.001 -0.001 -0.000 0.001 -0.001 -1.097 -1.334 -0.000 0.003 -0.002 -0.000 0.003 -0.002 -0.000 -0.000 -18.266 -0.000 0.000 -17.966 -0.000 0.000 0.001 0.003 -0.000 -18.270 0.007 -0.000 -17.971 0.007 -0.001 -0.002 0.000 0.007 -18.263 0.000 0.007 -17.963 -0.000 -0.000 -17.966 -0.000 0.000 -17.664 -0.000 0.000 0.001 0.003 -0.000 -17.971 0.007 -0.000 -17.669 0.006 -0.001 -0.002 0.000 0.007 -17.963 0.000 0.006 -17.662 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.000 -0.000 0.002 -0.000 0.000 0.002 -0.000 0.000 -0.003 -0.001 0.000 0.003 0.001 0.000 0.003 0.001 0.006 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.046 -0.021 0.000 -0.047 0.022 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.197 0.000 -0.226 0.093 0.000 0.192 -0.079 0.000 0.000 -0.008 0.007 0.001 0.000 0.000 3.137 0.000 0.000 -1.127 0.000 0.000 0.057 -0.036 0.000 0.000 0.000 0.046 -0.226 0.000 2.640 0.361 0.000 -0.690 -0.289 0.000 0.000 -0.042 0.007 0.006 -0.021 0.093 0.000 0.361 3.156 0.000 -0.289 -1.126 0.000 0.000 -0.014 -0.025 -0.026 0.000 0.000 -1.127 0.000 0.000 1.128 0.000 0.000 -0.049 0.029 0.000 0.000 0.000 -0.047 0.192 0.000 -0.690 -0.289 0.000 0.748 0.221 0.000 0.000 0.033 -0.005 -0.006 0.022 -0.079 0.000 -0.289 -1.126 0.000 0.221 1.107 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.057 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.036 0.000 0.000 0.029 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.042 -0.014 0.000 0.033 0.012 0.000 0.000 0.005 -0.001 -0.000 -0.004 0.007 0.000 0.007 -0.025 0.000 -0.005 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.006 -0.026 0.000 -0.006 0.025 0.000 0.000 -0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130475 Edisp (eV): -9.53433 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127568.17012126837.68829************ 0.00000 0.00000 703.28338 Hartree136567.93266136527.96157************ 0.00000 -0.00000 438.82755 E(xc) -2505.50271 -2509.35232 -2506.53488 0.00000 0.00000 2.12340 Local ************************254977.05330 0.00000 0.00000 -1094.06346 n-local -682.95989 -691.55269 -680.70185 0.00000 -0.00000 -2.77391 augment 154.26389 169.95037 156.08334 0.00000 0.00000 -2.54250 Kinetic 10153.74153 10373.16020 10180.91393 -0.00000 0.00000 -45.37068 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.69621 -11.24578 -8.36646 -0.00000 0.00000 0.42407 ------------------------------------------------------------------------------------- Total -5.36069 -5.96993 -4.18305 0.00000 0.00000 -0.09215 in kB -2.22849 -2.48176 -1.73894 0.00000 0.00000 -0.03831 external pressure = -2.15 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.609E+02 -.164E-11 0.133E+04 0.603E+02 0.416E-13 -.133E+04 0.597E+00 0.000E+00 -.134E+01 0.166E-02 -.183E-11 -.324E-02 -.488E+02 -.127E-12 0.871E+03 0.483E+02 0.288E-13 -.868E+03 0.457E+00 0.000E+00 -.320E+01 0.807E-03 -.462E-12 -.146E-02 0.877E+02 -.645E+02 0.674E+03 -.879E+02 0.641E+02 -.672E+03 0.117E+00 0.355E+00 -.244E+01 -.872E-03 0.156E-02 0.277E-02 0.877E+02 0.645E+02 0.674E+03 -.879E+02 -.641E+02 -.672E+03 0.117E+00 -.355E+00 -.244E+01 -.872E-03 -.156E-02 0.277E-02 -.860E+02 0.524E-12 0.774E+03 0.856E+02 0.298E-13 -.773E+03 0.368E+00 0.000E+00 -.620E+00 -.975E-03 0.207E-11 0.184E-02 -.593E+02 -.235E-11 0.135E+04 0.580E+02 0.710E-14 -.134E+04 0.128E+01 0.000E+00 -.252E+01 0.204E-03 0.132E-11 -.121E-02 -.487E+01 -.466E+02 0.135E+04 0.600E+01 0.470E+02 -.135E+04 -.105E+01 -.409E+00 -.305E+01 -.637E-03 0.237E-02 -.530E-02 -.487E+01 0.466E+02 0.135E+04 0.600E+01 -.470E+02 -.135E+04 -.105E+01 0.409E+00 -.305E+01 -.637E-03 -.237E-02 -.530E-02 -.556E+01 0.212E+02 0.231E+03 0.523E+01 -.205E+02 -.230E+03 0.323E+00 -.598E+00 -.109E+01 0.307E-04 -.412E-03 -.659E-04 -.556E+01 -.212E+02 0.231E+03 0.523E+01 0.205E+02 -.230E+03 0.323E+00 0.598E+00 -.109E+01 0.307E-04 0.412E-03 -.659E-04 -.134E+02 0.646E+01 -.130E+03 0.133E+02 -.585E+01 0.132E+03 0.493E-01 -.599E+00 -.194E+01 0.330E-03 -.787E-03 -.493E-05 -.134E+02 -.646E+01 -.130E+03 0.133E+02 0.585E+01 0.132E+03 0.493E-01 0.599E+00 -.194E+01 0.330E-03 0.787E-03 -.493E-05 0.106E+02 -.265E-12 -.153E+03 -.109E+02 0.152E-13 0.155E+03 0.315E+00 0.000E+00 -.146E+01 -.392E-03 -.153E-12 -.573E-03 0.485E+01 0.420E-13 -.137E+03 -.458E+01 -.715E-14 0.138E+03 -.255E+00 0.000E+00 -.127E+01 -.771E-03 0.126E-12 0.442E-03 -.636E+00 0.182E+02 -.152E+03 0.351E+00 -.181E+02 0.154E+03 0.283E+00 -.765E-01 -.185E+01 -.142E-03 -.215E-03 -.205E-03 -.636E+00 -.182E+02 -.152E+03 0.351E+00 0.181E+02 0.154E+03 0.283E+00 0.765E-01 -.185E+01 -.142E-03 0.215E-03 -.205E-03 0.548E+01 0.270E+02 0.788E+02 -.573E+01 -.290E+02 -.748E+02 0.208E+00 0.201E+01 -.410E+01 0.372E-03 0.944E-03 -.297E-03 0.548E+01 -.270E+02 0.788E+02 -.573E+01 0.290E+02 -.748E+02 0.208E+00 -.201E+01 -.410E+01 0.372E-03 -.944E-03 -.297E-03 -.269E+01 0.125E+02 0.106E+03 0.398E+01 -.131E+02 -.106E+03 -.130E+01 0.610E+00 -.571E+00 -.183E-02 -.107E-02 0.358E-02 -.269E+01 -.125E+02 0.106E+03 0.398E+01 0.131E+02 -.106E+03 -.130E+01 -.610E+00 -.571E+00 -.183E-02 0.107E-02 0.358E-02 0.215E+02 0.430E+02 -.861E+03 -.198E+02 -.435E+02 0.868E+03 -.173E+01 0.490E+00 -.667E+01 -.122E-02 -.855E-04 -.737E-02 0.215E+02 -.430E+02 -.861E+03 -.198E+02 0.435E+02 0.868E+03 -.173E+01 -.490E+00 -.667E+01 -.122E-02 0.855E-04 -.737E-02 -.708E+01 0.156E+02 -.847E+03 0.787E+01 -.142E+02 0.855E+03 -.814E+00 -.132E+01 -.769E+01 -.306E-02 -.234E-02 0.856E-03 -.708E+01 -.156E+02 -.847E+03 0.787E+01 0.142E+02 0.855E+03 -.814E+00 0.132E+01 -.769E+01 -.306E-02 0.234E-02 0.856E-03 0.128E+02 -.205E-11 0.864E+03 -.127E+02 0.102E-14 -.864E+03 -.162E+00 0.000E+00 0.118E+00 0.537E-03 -.999E-12 -.215E-02 -.669E+02 -.208E-12 0.288E+03 0.670E+02 -.104E-13 -.287E+03 -.165E+00 0.000E+00 -.795E+00 0.175E-02 -.317E-12 0.257E-02 -.481E+02 -.544E+02 0.622E+03 0.485E+02 0.547E+02 -.621E+03 -.345E+00 -.246E+00 -.698E+00 -.644E-03 0.174E-02 0.147E-02 -.481E+02 0.544E+02 0.622E+03 0.485E+02 -.547E+02 -.621E+03 -.345E+00 0.246E+00 -.698E+00 -.644E-03 -.174E-02 0.147E-02 0.134E+02 -.123E-11 0.100E+04 -.129E+02 0.799E-14 -.100E+04 -.597E+00 0.000E+00 0.561E+00 -.160E-02 0.175E-11 0.210E-02 0.272E+02 -.786E-13 0.110E+04 -.277E+02 0.666E-14 -.110E+04 0.564E+00 0.000E+00 0.618E+00 0.855E-04 0.139E-11 0.207E-03 0.478E+02 -.348E+02 0.110E+04 -.483E+02 0.351E+02 -.110E+04 0.531E+00 -.383E+00 0.103E+01 0.371E-03 0.667E-03 -.372E-02 0.478E+02 0.348E+02 0.110E+04 -.483E+02 -.351E+02 -.110E+04 0.531E+00 0.383E+00 0.103E+01 0.371E-03 -.667E-03 -.372E-02 -.139E+03 -.145E+03 -.144E+03 0.164E+03 0.174E+03 0.162E+03 -.254E+02 -.293E+02 -.181E+02 -.131E-02 -.419E-02 -.378E-02 -.139E+03 0.145E+03 -.144E+03 0.164E+03 -.174E+03 0.162E+03 -.254E+02 0.293E+02 -.181E+02 -.131E-02 0.419E-02 -.378E-02 -.128E+03 0.247E+03 -.277E+02 0.155E+03 -.283E+03 0.335E+02 -.270E+02 0.360E+02 -.588E+01 -.893E-04 -.143E-02 0.348E-02 -.128E+03 -.247E+03 -.277E+02 0.155E+03 0.283E+03 0.335E+02 -.270E+02 -.360E+02 -.588E+01 -.893E-04 0.143E-02 0.348E-02 0.236E+03 0.616E+02 -.131E+03 -.278E+03 -.680E+02 0.147E+03 0.425E+02 0.640E+01 -.161E+02 -.147E-02 -.423E-02 0.222E-02 0.236E+03 -.616E+02 -.131E+03 -.278E+03 0.680E+02 0.147E+03 0.425E+02 -.640E+01 -.161E+02 -.147E-02 0.423E-02 0.222E-02 -.911E+02 -.199E+03 -.851E+02 0.105E+03 0.237E+03 0.967E+02 -.142E+02 -.380E+02 -.116E+02 -.345E-02 0.485E-03 0.741E-03 -.911E+02 0.199E+03 -.851E+02 0.105E+03 -.237E+03 0.967E+02 -.142E+02 0.380E+02 -.116E+02 -.345E-02 -.485E-03 0.741E-03 -.633E+02 0.216E+03 -.659E+02 0.713E+02 -.256E+03 0.776E+02 -.802E+01 0.399E+02 -.117E+02 -.798E-02 0.225E-02 -.691E-02 -.633E+02 -.216E+03 -.659E+02 0.713E+02 0.256E+03 0.776E+02 -.802E+01 -.399E+02 -.117E+02 -.798E-02 -.225E-02 -.691E-02 0.203E+03 -.329E+02 0.102E+02 -.241E+03 0.443E+02 -.315E+01 0.376E+02 -.114E+02 -.707E+01 0.780E-02 0.126E-02 0.112E-02 0.203E+03 0.329E+02 0.102E+02 -.241E+03 -.443E+02 -.315E+01 0.376E+02 0.114E+02 -.707E+01 0.780E-02 -.126E-02 0.112E-02 0.158E+02 -.200E+02 0.611E+03 -.212E+02 0.306E+02 -.644E+03 0.542E+01 -.106E+02 0.329E+02 0.135E-02 -.913E-03 0.213E-02 0.158E+02 0.200E+02 0.611E+03 -.212E+02 -.306E+02 -.644E+03 0.542E+01 0.106E+02 0.329E+02 0.135E-02 0.913E-03 0.213E-02 -.670E+02 0.186E+02 0.652E+03 0.749E+02 -.177E+02 -.693E+03 -.781E+01 -.908E+00 0.412E+02 -.593E-03 -.427E-03 0.500E-02 -.670E+02 -.186E+02 0.652E+03 0.749E+02 0.177E+02 -.693E+03 -.781E+01 0.908E+00 0.412E+02 -.593E-03 0.427E-03 0.500E-02 0.130E+03 -.213E-12 -.165E+03 -.941E+02 -.176E-13 0.181E+03 -.363E+02 0.000E+00 -.161E+02 -.457E-02 0.619E-12 0.789E-02 -.368E+02 0.457E+02 0.626E+03 0.587E+02 -.279E+02 -.632E+03 -.220E+02 -.178E+02 0.544E+01 0.523E-02 -.229E-02 -.206E-02 -.368E+02 -.457E+02 0.626E+03 0.587E+02 0.279E+02 -.632E+03 -.220E+02 0.178E+02 0.544E+01 0.523E-02 0.229E-02 -.206E-02 -.186E+03 -.113E+03 -.221E+03 0.208E+03 0.110E+03 0.258E+03 -.219E+02 0.286E+01 -.368E+02 -.196E-02 0.100E-02 0.230E-02 -.186E+03 0.113E+03 -.221E+03 0.208E+03 -.110E+03 0.258E+03 -.219E+02 -.286E+01 -.368E+02 -.196E-02 -.100E-02 0.230E-02 -.229E+02 0.156E+03 -.303E+03 -.533E+01 -.149E+03 0.329E+03 0.282E+02 -.794E+01 -.260E+02 0.448E-02 -.265E-02 0.714E-02 -.229E+02 -.156E+03 -.303E+03 -.533E+01 0.149E+03 0.329E+03 0.282E+02 0.794E+01 -.260E+02 0.448E-02 0.265E-02 0.714E-02 0.476E+02 0.672E+02 0.541E+03 -.575E+02 -.423E+02 -.557E+03 0.992E+01 -.249E+02 0.160E+02 -.461E-02 -.202E-02 -.315E-02 0.476E+02 -.672E+02 0.541E+03 -.575E+02 0.423E+02 -.557E+03 0.992E+01 0.249E+02 0.160E+02 -.461E-02 0.202E-02 -.315E-02 0.733E+02 -.250E+03 -.650E+03 -.837E+02 0.285E+03 0.639E+03 0.104E+02 -.347E+02 0.115E+02 0.302E-02 -.160E-02 -.557E-02 0.733E+02 0.250E+03 -.650E+03 -.837E+02 -.285E+03 0.639E+03 0.104E+02 0.347E+02 0.115E+02 0.302E-02 0.160E-02 -.557E-02 0.133E+03 0.287E+03 -.749E+03 -.149E+03 -.321E+03 0.742E+03 0.162E+02 0.335E+02 0.621E+01 -.485E-03 -.438E-02 0.124E-02 0.133E+03 -.287E+03 -.749E+03 -.149E+03 0.321E+03 0.742E+03 0.162E+02 -.335E+02 0.621E+01 -.485E-03 0.438E-02 0.124E-02 -.261E+03 0.207E+02 -.652E+03 0.297E+03 -.155E+02 0.638E+03 -.361E+02 -.523E+01 0.138E+02 0.336E-02 0.791E-03 -.120E-02 -.261E+03 -.207E+02 -.652E+03 0.297E+03 0.155E+02 0.638E+03 -.361E+02 0.523E+01 0.138E+02 0.336E-02 -.791E-03 -.120E-02 0.183E+03 -.198E+03 -.724E+03 -.204E+03 0.226E+03 0.716E+03 0.208E+02 -.280E+02 0.826E+01 0.337E-04 0.871E-03 -.444E-02 0.183E+03 0.198E+03 -.724E+03 -.204E+03 -.226E+03 0.716E+03 0.208E+02 0.280E+02 0.826E+01 0.337E-04 -.871E-03 -.444E-02 0.134E+03 0.221E+03 -.661E+03 -.152E+03 -.247E+03 0.649E+03 0.171E+02 0.264E+02 0.111E+02 -.191E-02 -.117E-02 -.226E-02 0.134E+03 -.221E+03 -.661E+03 -.152E+03 0.247E+03 0.649E+03 0.171E+02 -.264E+02 0.111E+02 -.191E-02 0.117E-02 -.226E-02 -.280E+03 0.532E+02 -.747E+03 0.320E+03 -.606E+02 0.742E+03 -.399E+02 0.735E+01 0.521E+01 0.132E-02 -.427E-02 -.582E-03 -.280E+03 -.532E+02 -.747E+03 0.320E+03 0.606E+02 0.742E+03 -.399E+02 -.735E+01 0.521E+01 0.132E-02 0.427E-02 -.582E-03 -.918E+00 0.479E+02 -.125E+04 0.553E+01 -.469E+02 0.130E+04 -.462E+01 -.995E+00 -.530E+02 0.211E-04 -.592E-03 0.533E-02 -.918E+00 -.479E+02 -.125E+04 0.553E+01 0.469E+02 0.130E+04 -.462E+01 0.995E+00 -.530E+02 0.211E-04 0.592E-03 0.533E-02 0.325E+02 0.211E+02 -.125E+04 -.396E+02 -.221E+02 0.130E+04 0.710E+01 0.100E+01 -.536E+02 -.212E-03 0.202E-02 -.696E-03 0.325E+02 -.211E+02 -.125E+04 -.396E+02 0.221E+02 0.130E+04 0.710E+01 -.100E+01 -.536E+02 -.212E-03 -.202E-02 -.696E-03 -.130E+03 0.294E-12 -.601E+03 0.985E+02 0.222E-13 0.582E+03 0.312E+02 0.000E+00 0.185E+02 -.101E-02 0.567E-12 -.118E-01 0.139E+03 0.949E-12 -.261E+03 -.104E+03 0.279E-13 0.269E+03 -.355E+02 0.000E+00 -.865E+01 -.905E-03 -.534E-12 0.174E-02 -.143E+03 -.249E-11 -.570E+03 0.113E+03 -.775E-15 0.560E+03 0.309E+02 0.000E+00 0.104E+02 -.203E-02 -.385E-12 -.309E-02 -.246E+01 -.660E+02 0.901E+03 -.581E+01 0.983E+02 -.906E+03 0.832E+01 -.323E+02 0.550E+01 -.323E-02 0.261E-02 -.613E-03 -.246E+01 0.660E+02 0.901E+03 -.581E+01 -.983E+02 -.906E+03 0.832E+01 0.323E+02 0.550E+01 -.323E-02 -.261E-02 -.613E-03 0.125E+03 -.128E+03 -.573E+03 -.124E+03 0.128E+03 0.535E+03 -.433E+00 0.840E+00 0.384E+02 0.863E-03 -.597E-03 -.703E-02 0.125E+03 0.128E+03 -.573E+03 -.124E+03 -.128E+03 0.535E+03 -.433E+00 -.840E+00 0.384E+02 0.863E-03 0.597E-03 -.703E-02 0.101E+03 0.168E+03 -.539E+03 -.108E+03 -.169E+03 0.503E+03 0.709E+01 0.116E+01 0.356E+02 0.487E-02 -.355E-02 0.177E-02 0.101E+03 -.168E+03 -.539E+03 -.108E+03 0.169E+03 0.503E+03 0.709E+01 -.116E+01 0.356E+02 0.487E-02 0.355E-02 0.177E-02 0.140E+02 0.443E+01 0.866E+03 0.705E+01 0.529E+01 -.842E+03 -.210E+02 -.972E+01 -.238E+02 -.250E-02 0.377E-02 0.492E-03 0.140E+02 -.443E+01 0.866E+03 0.705E+01 -.529E+01 -.842E+03 -.210E+02 0.972E+01 -.238E+02 -.250E-02 -.377E-02 0.492E-03 0.624E+02 0.807E-12 0.277E+03 -.394E+02 0.342E-13 -.245E+03 -.230E+02 0.000E+00 -.322E+02 -.391E-02 0.657E-12 0.893E-03 -.133E+03 0.637E-13 -.943E+03 0.137E+03 -.113E-13 0.903E+03 -.339E+01 0.000E+00 0.399E+02 -.139E-01 -.120E-12 -.595E-02 0.410E+02 -.186E-12 0.887E+02 -.428E+02 0.184E-14 -.970E+02 0.175E+01 0.000E+00 0.833E+01 -.442E-03 0.425E-13 0.622E-03 0.910E+02 -.894E-13 -.894E+02 -.982E+02 0.171E-14 0.939E+02 0.719E+01 0.000E+00 -.452E+01 0.275E-03 0.105E-12 0.227E-03 0.532E+02 0.103E+02 0.150E+03 -.589E+02 -.105E+02 -.153E+03 0.574E+01 0.190E+00 0.377E+01 0.124E-03 -.293E-03 -.512E-03 0.532E+02 -.103E+02 0.150E+03 -.589E+02 0.105E+02 -.153E+03 0.574E+01 -.190E+00 0.377E+01 0.124E-03 0.293E-03 -.512E-03 -.156E+01 0.536E+02 0.307E+02 0.139E+01 -.588E+02 -.256E+02 0.146E+00 0.526E+01 -.517E+01 0.392E-03 -.403E-03 -.137E-04 -.156E+01 -.536E+02 0.307E+02 0.139E+01 0.588E+02 -.256E+02 0.146E+00 -.526E+01 -.517E+01 0.392E-03 0.403E-03 -.137E-04 -.427E+02 -.745E+01 0.730E+02 0.456E+02 0.587E+01 -.806E+02 -.286E+01 0.163E+01 0.754E+01 0.173E-04 0.107E-03 0.150E-03 -.427E+02 0.745E+01 0.730E+02 0.456E+02 -.587E+01 -.806E+02 -.286E+01 -.163E+01 0.754E+01 0.173E-04 -.107E-03 0.150E-03 0.198E+02 -.449E+02 -.175E+02 -.268E+02 0.483E+02 0.169E+02 0.702E+01 -.342E+01 0.565E+00 0.220E-03 -.662E-04 0.661E-04 0.198E+02 0.449E+02 -.175E+02 -.268E+02 -.483E+02 0.169E+02 0.702E+01 0.342E+01 0.565E+00 0.220E-03 0.662E-04 0.661E-04 -.651E+02 0.265E+02 -.629E+02 0.730E+02 -.255E+02 0.645E+02 -.788E+01 -.110E+01 -.163E+01 0.198E-03 -.562E-03 0.247E-03 -.651E+02 -.265E+02 -.629E+02 0.730E+02 0.255E+02 0.645E+02 -.788E+01 0.110E+01 -.163E+01 0.198E-03 0.562E-03 0.247E-03 -.376E+01 0.525E+02 0.521E+02 0.287E+01 -.565E+02 -.593E+02 0.909E+00 0.395E+01 0.722E+01 0.377E-03 -.601E-03 0.164E-03 -.376E+01 -.525E+02 0.521E+02 0.287E+01 0.565E+02 -.593E+02 0.909E+00 -.395E+01 0.722E+01 0.377E-03 0.601E-03 0.164E-03 0.893E+01 0.884E+02 0.978E+02 -.903E+01 -.963E+02 -.991E+02 0.106E+00 0.785E+01 0.131E+01 -.327E-03 -.424E-03 -.155E-03 0.893E+01 -.884E+02 0.978E+02 -.903E+01 0.963E+02 -.991E+02 0.106E+00 -.785E+01 0.131E+01 -.327E-03 0.424E-03 -.155E-03 -.151E+02 0.303E+01 0.138E+02 0.186E+02 -.189E+01 -.786E+01 -.346E+01 -.116E+01 -.598E+01 -.289E-04 -.220E-03 0.381E-03 -.151E+02 -.303E+01 0.138E+02 0.186E+02 0.189E+01 -.786E+01 -.346E+01 0.116E+01 -.598E+01 -.289E-04 0.220E-03 0.381E-03 -.347E+02 -.970E-12 -.219E+03 0.355E+02 0.233E-14 0.228E+03 -.725E+00 0.000E+00 -.846E+01 -.201E-03 0.727E-13 0.150E-03 -.948E+02 0.172E-12 -.581E+02 0.103E+03 0.179E-14 0.546E+02 -.777E+01 0.000E+00 0.350E+01 -.614E-04 0.109E-12 -.445E-03 0.442E+02 -.814E-13 0.532E+02 -.470E+02 0.333E-14 -.609E+02 0.273E+01 0.000E+00 0.766E+01 -.545E-04 -.178E-13 0.466E-03 -.397E+02 0.292E-12 -.179E+03 0.407E+02 -.465E-14 0.186E+03 -.105E+01 0.000E+00 -.697E+01 -.251E-03 -.493E-13 -.578E-03 0.936E+02 -.552E-12 -.115E+03 -.100E+03 0.530E-14 0.120E+03 0.670E+01 0.000E+00 -.521E+01 0.631E-04 -.591E-13 -.160E-03 -.105E+03 -.549E-13 -.525E+02 0.113E+03 -.244E-14 0.488E+02 -.766E+01 0.000E+00 0.371E+01 0.274E-03 -.285E-13 -.573E-03 -.507E+02 0.218E+02 0.970E+02 0.558E+02 -.242E+02 -.933E+02 -.508E+01 0.234E+01 -.377E+01 0.809E-04 0.265E-04 0.839E-04 -.507E+02 -.218E+02 0.970E+02 0.558E+02 0.242E+02 -.933E+02 -.508E+01 -.234E+01 -.377E+01 0.809E-04 -.265E-04 0.839E-04 0.196E+02 0.487E+02 0.193E+03 -.216E+02 -.548E+02 -.197E+03 0.208E+01 0.609E+01 0.400E+01 -.115E-03 0.196E-04 -.197E-03 0.196E+02 -.487E+02 0.193E+03 -.216E+02 0.548E+02 -.197E+03 0.208E+01 -.609E+01 0.400E+01 -.115E-03 -.196E-04 -.197E-03 0.628E+02 -.186E+02 -.167E+03 -.695E+02 0.168E+02 0.172E+03 0.664E+01 0.185E+01 -.448E+01 -.184E-03 -.184E-03 -.525E-03 0.628E+02 0.186E+02 -.167E+03 -.695E+02 -.168E+02 0.172E+03 0.664E+01 -.185E+01 -.448E+01 -.184E-03 0.184E-03 -.525E-03 -.972E+01 -.460E+02 -.162E+03 0.155E+02 0.494E+02 0.166E+03 -.578E+01 -.336E+01 -.382E+01 -.687E-04 0.111E-03 -.754E-03 -.972E+01 0.460E+02 -.162E+03 0.155E+02 -.494E+02 0.166E+03 -.578E+01 0.336E+01 -.382E+01 -.687E-04 -.111E-03 -.754E-03 0.452E+02 0.163E+02 -.188E+03 -.499E+02 -.136E+02 0.194E+03 0.466E+01 -.264E+01 -.617E+01 0.544E-03 -.753E-03 -.435E-03 0.452E+02 -.163E+02 -.188E+03 -.499E+02 0.136E+02 0.194E+03 0.466E+01 0.264E+01 -.617E+01 0.544E-03 0.753E-03 -.435E-03 -.115E+02 0.503E+02 -.134E+03 0.171E+02 -.535E+02 0.137E+03 -.561E+01 0.318E+01 -.229E+01 -.301E-04 -.411E-03 -.110E-03 -.115E+02 -.503E+02 -.134E+03 0.171E+02 0.535E+02 0.137E+03 -.561E+01 -.318E+01 -.229E+01 -.301E-04 0.411E-03 -.110E-03 0.176E+02 0.692E+02 0.167E+03 -.189E+02 -.768E+02 -.169E+03 0.127E+01 0.754E+01 0.165E+01 -.138E-03 0.687E-04 -.895E-04 0.176E+02 -.692E+02 0.167E+03 -.189E+02 0.768E+02 -.169E+03 0.127E+01 -.754E+01 0.165E+01 -.138E-03 -.687E-04 -.895E-04 0.456E+02 -.372E+02 0.198E+03 -.501E+02 0.421E+02 -.203E+03 0.441E+01 -.488E+01 0.436E+01 -.114E-03 0.370E-03 -.182E-03 0.456E+02 0.372E+02 0.198E+03 -.501E+02 -.421E+02 -.203E+03 0.441E+01 0.488E+01 0.436E+01 -.114E-03 -.370E-03 -.182E-03 -.169E+02 -.758E-12 0.146E+03 0.197E+02 0.244E-14 -.153E+03 -.278E+01 0.000E+00 0.677E+01 -.173E-03 0.157E-12 -.632E-04 0.628E+02 0.708E-14 -.207E+03 -.701E+02 -.418E-14 0.211E+03 0.740E+01 0.000E+00 -.408E+01 -.133E-03 -.131E-13 -.695E-03 0.850E+02 -.177E-13 0.525E+02 -.933E+02 0.322E-14 -.531E+02 0.822E+01 0.000E+00 0.568E+00 -.215E-04 0.120E-12 0.189E-03 -.817E+02 0.584E-13 -.208E+03 0.881E+02 0.486E-15 0.213E+03 -.644E+01 0.000E+00 -.548E+01 0.370E-03 -.453E-14 0.256E-03 ----------------------------------------------------------------------------------------------- 0.641E+02 0.953E-10 0.131E+03 0.554E-12 -.694E-12 0.662E-11 -.641E+02 0.000E+00 -.131E+03 -.330E-01 -.465E-11 -.434E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.93456 8.02780 1.58020 0.001905 0.000000 -0.009610 4.45533 8.02780 4.09618 -0.003409 0.000000 0.002764 5.59166 13.19067 4.55238 0.006701 0.006356 -0.000196 5.59166 2.86493 4.55238 0.006701 -0.006356 -0.000196 0.03487 0.00000 4.20295 -0.006654 0.000000 -0.001023 3.42094 0.00000 1.33910 -0.002725 0.000000 0.002829 2.87724 4.95630 2.18933 -0.006143 -0.006662 -0.000620 2.87724 11.09930 2.18933 -0.006143 0.006662 -0.000620 8.88118 12.18426 3.26338 -0.013584 0.037264 0.006821 8.88118 3.87134 3.26338 -0.013584 -0.037264 0.006821 1.39485 12.18448 7.97653 -0.001620 0.002721 -0.003282 1.39485 3.87112 7.97653 -0.001620 -0.002721 -0.003282 8.39716 0.00000 8.23136 0.009075 0.000000 0.022602 3.46662 8.02780 7.98957 0.011453 0.000000 0.005035 6.15095 11.81001 8.21165 0.009026 -0.013473 0.013421 6.15095 4.24559 8.21165 0.009026 0.013473 0.013421 8.52753 13.35875 6.15510 -0.048338 0.009716 0.005636 8.52753 2.69685 6.15510 -0.048338 -0.009716 0.005636 3.78838 10.75508 5.95427 -0.028530 0.001376 -0.033368 3.78838 5.30052 5.95427 -0.028530 -0.001376 -0.033368 8.52440 13.27830 9.89652 -0.000232 0.006293 0.114265 8.52440 2.77730 9.89652 -0.000232 -0.006293 0.114265 3.55851 10.75971 9.82172 0.013537 0.020074 -0.012419 3.55851 5.29589 9.82172 0.013537 -0.020074 -0.012419 1.37409 8.02780 2.79953 0.001521 0.000000 -0.004980 7.54323 8.02780 4.89736 0.005756 0.000000 -0.006754 2.77443 14.11930 3.69233 -0.006733 -0.002705 -0.004488 2.77443 1.93630 3.69233 -0.006733 0.002705 -0.004488 6.45557 0.00000 1.98828 0.002631 0.000000 0.000127 0.41732 0.00000 1.02230 0.001021 0.000000 -0.001342 5.69360 5.70209 1.18354 0.005426 0.008226 -0.000439 5.69360 10.35351 1.18354 0.005426 -0.008226 -0.000439 4.73973 11.68275 6.60447 0.007574 -0.030912 -0.006609 4.73973 4.37285 6.60447 0.007574 0.030912 -0.006609 9.48549 12.27970 6.43946 0.005080 0.005754 -0.007727 9.48549 3.77590 6.43946 0.005080 -0.005754 -0.007727 7.18503 13.06579 6.66170 0.026168 0.001219 -0.010904 7.18503 2.98981 6.66170 0.026168 -0.001219 -0.010904 9.03595 14.68350 6.60935 0.010489 -0.006466 0.014167 9.03595 1.37210 6.60935 0.010489 0.006466 0.014167 3.98365 9.36482 6.42020 0.020460 -0.020078 0.023644 3.98365 6.69078 6.42020 0.020460 0.020078 0.023644 2.37508 11.20930 6.20438 -0.022375 0.013818 -0.005141 2.37508 4.84630 6.20438 -0.022375 -0.013818 -0.005141 8.41510 13.49060 4.62746 0.014986 -0.026844 -0.010391 8.41510 2.56500 4.62746 0.014986 0.026844 -0.010391 4.03402 10.77726 4.47394 0.012427 0.014477 0.000805 4.03402 5.27834 4.47394 0.012427 -0.014477 0.000805 1.51091 8.02780 7.10567 -0.019828 0.000000 0.006355 7.79477 10.51093 3.21771 -0.046496 -0.046003 -0.019875 7.79477 5.54467 3.21771 -0.046496 0.046003 -0.019875 2.09040 14.01501 7.10203 0.004582 0.021549 0.002613 2.09040 2.04059 7.10203 0.004582 -0.021549 0.002613 7.28291 10.14312 7.48753 0.008272 -0.007960 -0.006681 7.28291 5.91248 7.48753 0.008272 0.007960 -0.006681 0.80399 10.99754 4.00966 0.045389 -0.035477 0.044040 0.80399 5.05806 4.00966 0.045389 0.035477 0.044040 2.95947 11.99275 9.17723 0.007355 0.003320 -0.002210 2.95947 4.06285 9.17723 0.007355 -0.003320 -0.002210 7.74622 12.06608 9.42621 0.003337 -0.008248 -0.006645 7.74622 3.98952 9.42621 0.003337 0.008248 -0.006645 0.24095 13.24487 9.19566 0.024033 -0.018577 0.008741 0.24095 2.81073 9.19566 0.024033 0.018577 0.008741 7.77492 14.50472 9.37957 -0.032085 0.036919 -0.002264 7.77492 1.55088 9.37957 -0.032085 -0.036919 -0.002264 2.84198 9.56872 9.15373 0.008940 -0.014265 0.007582 2.84198 6.48688 9.15373 0.008940 0.014265 0.007582 4.99315 10.71241 9.41900 -0.009964 0.006178 0.000138 4.99315 5.34319 9.41900 -0.009964 -0.006178 0.000138 8.64922 13.31608 11.33259 0.000034 0.003108 -0.117732 8.64922 2.73952 11.33259 0.000034 -0.003108 -0.117732 3.36795 10.73225 11.24546 -0.002049 -0.009180 -0.007079 3.36795 5.32335 11.24546 -0.002049 0.009180 -0.007079 5.35489 8.02780 8.73262 0.034979 0.000000 0.038362 6.51983 0.00000 7.33429 0.001488 0.000000 -0.007517 0.74869 0.00000 8.81494 0.021046 0.000000 0.018842 0.59464 2.95695 2.00647 0.029098 -0.027310 0.000419 0.59464 13.09865 2.00647 0.029098 0.027310 0.000419 5.28316 13.63876 8.73831 0.001945 0.005057 0.004461 5.28316 2.41684 8.73831 0.001945 -0.005057 0.004461 0.41362 10.38598 8.60885 -0.006195 0.002497 0.010803 0.41362 5.66962 8.60885 -0.006195 -0.002497 0.010803 7.29958 3.10767 2.05757 -0.000361 -0.000590 -0.001726 7.29958 12.94793 2.05757 -0.000361 0.000590 -0.001726 5.35280 0.00000 4.81081 0.000909 0.000000 0.002217 1.00813 0.00000 11.39417 -0.010867 0.000000 0.103200 1.28979 8.02780 6.16302 0.008772 0.000000 -0.040603 0.67470 8.02780 7.59997 -0.017986 0.000000 0.043217 6.94782 10.46543 2.66693 0.033679 0.006384 0.019668 6.94782 5.59017 2.66693 0.033679 -0.006384 0.019668 7.75928 9.78937 3.90727 0.000340 0.011480 -0.015216 7.75928 6.26623 3.90727 0.000340 -0.011480 -0.015216 2.40535 13.83082 6.19510 -0.008129 -0.000067 0.002635 2.40535 2.22478 6.19510 -0.008129 0.000067 0.002635 1.20400 14.44263 6.99439 0.005198 -0.010670 0.003189 1.20400 1.61297 6.99439 0.005198 0.010670 0.003189 8.24439 10.26450 7.65786 0.020452 0.004262 0.026337 8.24439 5.79110 7.65786 0.020452 -0.004262 0.026337 7.19870 9.68395 6.63155 -0.002843 -0.008330 -0.010485 7.19870 6.37165 6.63155 -0.002843 0.008330 -0.010485 0.79635 10.02373 3.85681 -0.006666 0.016873 -0.009944 0.79635 6.03187 3.85681 -0.006666 -0.016873 -0.009944 1.31418 11.14381 4.87420 -0.015878 0.012468 -0.022783 1.31418 4.91179 4.87420 -0.015878 -0.012468 -0.022783 5.45932 8.02780 9.69959 -0.000582 0.000000 -0.074290 6.24517 8.02780 8.34892 -0.035782 0.000000 0.009203 6.17489 0.00000 6.41726 0.000649 0.000000 -0.028186 0.91439 0.00000 9.80957 -0.038620 0.000000 0.002962 5.74210 0.00000 7.91566 -0.018212 0.000000 0.027168 1.62179 0.00000 8.39687 0.009078 0.000000 -0.025663 1.35624 2.59717 2.57262 -0.026136 0.012247 -0.010978 1.35624 13.45843 2.57262 -0.026136 -0.012247 -0.010978 0.32452 2.14681 1.49038 -0.002770 0.014940 0.013517 0.32452 13.90879 1.49038 -0.002770 -0.014940 0.013517 4.50932 13.42824 9.30204 -0.025035 -0.010307 -0.004031 4.50932 2.62736 9.30204 -0.025035 0.010307 -0.004031 6.01225 14.06850 9.25994 0.016061 0.006062 -0.005061 6.01225 1.98710 9.25994 0.016061 -0.006062 -0.005061 9.47252 10.69606 9.36677 0.007150 0.001790 0.004162 9.47252 5.35954 9.36677 0.007150 -0.001790 0.004162 1.24396 9.92392 8.96868 0.010353 -0.001002 -0.001930 1.24396 6.13168 8.96868 0.010353 0.001002 -0.001930 7.12362 2.15923 1.83323 -0.004710 0.017492 0.000505 7.12362 13.89637 1.83323 -0.004710 -0.017492 0.000505 6.73867 3.70094 1.50152 0.002732 -0.011826 0.010090 6.73867 12.35466 1.50152 0.002732 0.011826 0.010090 5.70685 0.00000 3.87608 -0.007283 0.000000 0.010463 0.17035 0.00000 11.88915 0.033828 0.000000 -0.041510 4.37920 0.00000 4.72173 0.000751 0.000000 0.000541 1.73183 0.00000 12.03992 -0.070822 0.000000 -0.049288 ----------------------------------------------------------------------------------- total drift: -0.042287 0.000000 0.017905 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4612374484 eV energy without entropy= -680.4612374484 energy(sigma->0) = -680.46123745 d Force =-0.1078296E-03[-0.111E-02, 0.895E-03] d Energy =-0.1045830E-03-0.325E-05 d Force = 0.2683167E+01[ 0.270E+01, 0.267E+01] d Ewald = 0.2683162E+01 0.550E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7201028E-03 (-0.3549192E-01) number of electron 559.9999993 magnetization augmentation part 34.9559535 magnetization free energy = -0.670926185833E+03 energy without entropy= -0.670926185833E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.7173672E-03 (-0.8268089E-03) number of electron 559.9999993 magnetization augmentation part 34.9556614 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8855 0.8855 free energy = -0.670926903200E+03 energy without entropy= -0.670926903200E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4707980E-04 (-0.2209514E-04) number of electron 559.9999993 magnetization augmentation part 34.9558591 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4947 0.9961 1.9934 free energy = -0.670926856121E+03 energy without entropy= -0.670926856121E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1145425E-05 (-0.2717809E-04) number of electron 559.9999993 magnetization augmentation part 34.9559413 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2902 2.1493 0.8607 0.8607 free energy = -0.670926854975E+03 energy without entropy= -0.670926854975E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4282076E-05 (-0.4931137E-05) number of electron 559.9999993 magnetization augmentation part 34.9559413 magnetization free energy = -0.670926850693E+03 energy without entropy= -0.670926850693E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1102 2 -39.8277 3 -39.5870 4 -39.5870 5 -39.9207 6 -40.5896 7 -40.5035 8 -40.5035 9 -44.2099 10 -44.2099 11 -42.3850 12 -42.3850 13 -42.3430 14 -42.3752 15 -42.3158 16 -42.3158 17 -99.0727 18 -99.0727 19 -98.7491 20 -98.7491 21 -97.1057 22 -97.1057 23 -97.1935 24 -97.1935 25 -98.1927 26 -98.3776 27 -98.1994 28 -98.1994 29 -98.1015 30 -97.5112 31 -98.1445 32 -98.1445 33 -78.2948 34 -78.2948 35 -78.5282 36 -78.5282 37 -78.5132 38 -78.5132 39 -78.6867 40 -78.6867 41 -78.2930 42 -78.2930 43 -78.4271 44 -78.4271 45 -78.9678 46 -78.9678 47 -78.2731 48 -78.2731 49 -79.3885 50 -80.3107 51 -80.3107 52 -78.9199 53 -78.9199 54 -79.0345 55 -79.0345 56 -80.0006 57 -80.0006 58 -76.9976 59 -76.9976 60 -76.8899 61 -76.8899 62 -76.8331 63 -76.8331 64 -76.9942 65 -76.9942 66 -77.1784 67 -77.1784 68 -76.9092 69 -76.9092 70 -76.1851 71 -76.1851 72 -76.2650 73 -76.2650 74 -78.5339 75 -78.6411 76 -77.9858 77 -80.2161 78 -80.2161 79 -78.1579 80 -78.1579 81 -78.5225 82 -78.5225 83 -80.3561 84 -80.3561 85 -79.5602 86 -77.9554 87 -43.4552 88 -43.2179 89 -43.3167 90 -43.3167 91 -43.5539 92 -43.5539 93 -42.7847 94 -42.7847 95 -42.4251 96 -42.4251 97 -42.4644 98 -42.4644 99 -42.9148 100 -42.9148 101 -43.6450 102 -43.6450 103 -42.6573 104 -42.6573 105 -42.3416 106 -42.4967 107 -42.3559 108 -40.8677 109 -42.5806 110 -42.2815 111 -43.2248 112 -43.2248 113 -43.4039 114 -43.4039 115 -41.7630 116 -41.7630 117 -41.4349 118 -41.4349 119 -42.1351 120 -42.1351 121 -41.3659 122 -41.3659 123 -43.6667 124 -43.6667 125 -43.7884 126 -43.7884 127 -42.8959 128 -41.7438 129 -43.4411 130 -42.0213 E-fermi : -2.6611 XC(G=0): -3.8749 alpha+bet : -3.0568 Fermi energy: -2.6611349057 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8109 2.00000 2 -33.3045 2.00000 3 -33.2261 2.00000 4 -33.2261 2.00000 5 -32.6368 2.00000 6 -32.5555 2.00000 7 -32.3298 2.00000 8 -32.3293 2.00000 9 -27.4994 2.00000 10 -27.4921 2.00000 11 -27.1085 2.00000 12 -27.1009 2.00000 13 -25.5509 2.00000 14 -25.5446 2.00000 15 -25.4545 2.00000 16 -25.4490 2.00000 17 -24.9961 2.00000 18 -24.9941 2.00000 19 -24.7941 2.00000 20 -24.7913 2.00000 21 -24.7557 2.00000 22 -24.7539 2.00000 23 -24.5185 2.00000 24 -24.5167 2.00000 25 -24.2330 2.00000 26 -24.1124 2.00000 27 -23.7418 2.00000 28 -23.7141 2.00000 29 -23.7114 2.00000 30 -23.6958 2.00000 31 -23.4022 2.00000 32 -23.3446 2.00000 33 -23.3301 2.00000 34 -23.3043 2.00000 35 -23.3008 2.00000 36 -23.2532 2.00000 37 -23.1892 2.00000 38 -23.1737 2.00000 39 -23.0856 2.00000 40 -23.0792 2.00000 41 -23.0331 2.00000 42 -22.9784 2.00000 43 -22.9139 2.00000 44 -22.8983 2.00000 45 -22.8546 2.00000 46 -22.7757 2.00000 47 -22.7752 2.00000 48 -22.7587 2.00000 49 -22.7568 2.00000 50 -22.4135 2.00000 51 -21.4739 2.00000 52 -21.4628 2.00000 53 -21.4003 2.00000 54 -21.3947 2.00000 55 -21.3513 2.00000 56 -21.3393 2.00000 57 -21.3197 2.00000 58 -21.2981 2.00000 59 -21.2745 2.00000 60 -21.2596 2.00000 61 -21.2342 2.00000 62 -21.2228 2.00000 63 -18.0121 2.00000 64 -17.9008 2.00000 65 -17.8323 2.00000 66 -17.7985 2.00000 67 -17.7832 2.00000 68 -17.6872 2.00000 69 -17.6706 2.00000 70 -17.3226 2.00000 71 -17.2522 2.00000 72 -17.1801 2.00000 73 -17.1609 2.00000 74 -16.8334 2.00000 75 -16.7882 2.00000 76 -16.7696 2.00000 77 -16.7439 2.00000 78 -16.7289 2.00000 79 -16.7201 2.00000 80 -16.6546 2.00000 81 -16.6529 2.00000 82 -16.5424 2.00000 83 -16.1636 2.00000 84 -16.1536 2.00000 85 -16.0916 2.00000 86 -16.0651 2.00000 87 -16.0559 2.00000 88 -16.0362 2.00000 89 -15.8916 2.00000 90 -15.8744 2.00000 91 -15.8531 2.00000 92 -15.8460 2.00000 93 -15.8328 2.00000 94 -15.8276 2.00000 95 -13.4683 2.00000 96 -13.3123 2.00000 97 -13.1986 2.00000 98 -13.1163 2.00000 99 -13.0000 2.00000 100 -12.8297 2.00000 101 -12.6573 2.00000 102 -12.5594 2.00000 103 -12.4106 2.00000 104 -12.3598 2.00000 105 -12.2364 2.00000 106 -12.2267 2.00000 107 -12.1733 2.00000 108 -12.0239 2.00000 109 -11.8472 2.00000 110 -11.8366 2.00000 111 -11.7275 2.00000 112 -11.6583 2.00000 113 -11.6522 2.00000 114 -11.5998 2.00000 115 -11.5430 2.00000 116 -11.3535 2.00000 117 -11.3141 2.00000 118 -11.1677 2.00000 119 -11.0865 2.00000 120 -11.0212 2.00000 121 -10.9592 2.00000 122 -10.9497 2.00000 123 -10.8860 2.00000 124 -10.8398 2.00000 125 -10.7527 2.00000 126 -10.7473 2.00000 127 -10.7026 2.00000 128 -10.6553 2.00000 129 -10.5986 2.00000 130 -10.5922 2.00000 131 -10.4966 2.00000 132 -10.4080 2.00000 133 -10.4012 2.00000 134 -10.2193 2.00000 135 -10.1826 2.00000 136 -10.1014 2.00000 137 -10.0866 2.00000 138 -10.0601 2.00000 139 -9.9686 2.00000 140 -9.9500 2.00000 141 -9.6934 2.00000 142 -9.6551 2.00000 143 -9.5261 2.00000 144 -9.4298 2.00000 145 -9.3663 2.00000 146 -9.3654 2.00000 147 -9.3573 2.00000 148 -9.2708 2.00000 149 -9.2281 2.00000 150 -8.9725 2.00000 151 -8.9585 2.00000 152 -8.8962 2.00000 153 -8.8821 2.00000 154 -8.7086 2.00000 155 -8.4099 2.00000 156 -8.3678 2.00000 157 -8.3559 2.00000 158 -8.3132 2.00000 159 -8.2207 2.00000 160 -8.1593 2.00000 161 -8.0410 2.00000 162 -8.0046 2.00000 163 -7.9656 2.00000 164 -7.8915 2.00000 165 -7.8867 2.00000 166 -7.8368 2.00000 167 -7.8044 2.00000 168 -7.7697 2.00000 169 -7.7338 2.00000 170 -7.6571 2.00000 171 -7.6514 2.00000 172 -7.5824 2.00000 173 -7.5044 2.00000 174 -7.4570 2.00000 175 -7.4505 2.00000 176 -7.3381 2.00000 177 -7.3324 2.00000 178 -7.2909 2.00000 179 -7.2863 2.00000 180 -7.2463 2.00000 181 -7.2183 2.00000 182 -7.2054 2.00000 183 -7.1738 2.00000 184 -7.1080 2.00000 185 -7.0809 2.00000 186 -7.0681 2.00000 187 -6.9971 2.00000 188 -6.9773 2.00000 189 -6.9327 2.00000 190 -6.9125 2.00000 191 -6.9046 2.00000 192 -6.8398 2.00000 193 -6.7641 2.00000 194 -6.7199 2.00000 195 -6.6956 2.00000 196 -6.6576 2.00000 197 -6.6221 2.00000 198 -6.5507 2.00000 199 -6.4435 2.00000 200 -6.4267 2.00000 201 -6.4191 2.00000 202 -6.3506 2.00000 203 -6.2365 2.00000 204 -6.2338 2.00000 205 -6.2123 2.00000 206 -6.1359 2.00000 207 -6.1258 2.00000 208 -6.0935 2.00000 209 -6.0819 2.00000 210 -6.0726 2.00000 211 -6.0550 2.00000 212 -6.0378 2.00000 213 -6.0300 2.00000 214 -6.0100 2.00000 215 -6.0086 2.00000 216 -5.9886 2.00000 217 -5.9650 2.00000 218 -5.9381 2.00000 219 -5.9324 2.00000 220 -5.8930 2.00000 221 -5.8876 2.00000 222 -5.8803 2.00000 223 -5.8295 2.00000 224 -5.8240 2.00000 225 -5.7976 2.00000 226 -5.7787 2.00000 227 -5.7770 2.00000 228 -5.7327 2.00000 229 -5.7155 2.00000 230 -5.6825 2.00000 231 -5.6545 2.00000 232 -5.6401 2.00000 233 -5.6298 2.00000 234 -5.5363 2.00000 235 -5.5061 2.00000 236 -5.4717 2.00000 237 -5.3976 2.00000 238 -5.3122 2.00000 239 -5.2837 2.00000 240 -5.2543 2.00000 241 -5.2023 2.00000 242 -5.1731 2.00000 243 -5.1465 2.00000 244 -5.1415 2.00000 245 -5.1292 2.00000 246 -5.0934 2.00000 247 -5.0865 2.00000 248 -5.0783 2.00000 249 -5.0535 2.00000 250 -5.0353 2.00000 251 -5.0188 2.00000 252 -5.0133 2.00000 253 -4.9854 2.00000 254 -4.9831 2.00000 255 -4.9622 2.00000 256 -4.9131 2.00000 257 -4.8823 2.00000 258 -4.8296 2.00000 259 -4.8074 2.00000 260 -4.8043 2.00000 261 -4.7853 2.00000 262 -4.7433 2.00000 263 -4.7289 2.00000 264 -4.7117 2.00000 265 -4.6840 2.00000 266 -4.5753 2.00000 267 -4.4693 2.00000 268 -4.3620 2.00000 269 -3.8830 2.00000 270 -3.7101 2.00000 271 -3.6060 2.00000 272 -3.4671 2.00000 273 -3.1259 2.00000 274 -3.0709 2.00000 275 -3.0703 2.00000 276 -3.0423 2.00000 277 -3.0234 2.00000 278 -2.9442 2.00000 279 -2.9151 2.00000 280 -2.8987 2.00000 281 -0.5701 0.00000 282 0.2142 0.00000 283 0.2514 0.00000 284 0.6987 0.00000 285 1.1229 0.00000 286 1.1675 0.00000 287 1.1944 0.00000 288 1.3498 0.00000 289 1.4575 0.00000 290 1.5517 0.00000 291 1.7141 0.00000 292 1.7506 0.00000 293 1.8099 0.00000 294 1.8519 0.00000 295 1.9643 0.00000 296 2.0334 0.00000 297 2.0796 0.00000 298 2.1768 0.00000 299 2.2275 0.00000 300 2.2438 0.00000 301 2.3363 0.00000 302 2.3789 0.00000 303 2.4331 0.00000 304 2.4649 0.00000 305 2.5688 0.00000 306 2.6306 0.00000 307 2.6971 0.00000 308 2.7757 0.00000 309 2.7910 0.00000 310 2.8033 0.00000 311 2.8467 0.00000 312 2.8614 0.00000 313 2.8987 0.00000 314 2.9618 0.00000 315 3.0453 0.00000 316 3.0495 0.00000 317 3.1333 0.00000 318 3.1582 0.00000 319 3.1697 0.00000 320 3.1935 0.00000 321 3.2826 0.00000 322 3.2828 0.00000 323 3.3332 0.00000 324 3.3722 0.00000 325 3.4164 0.00000 326 3.4211 0.00000 327 3.4928 0.00000 328 3.4964 0.00000 329 3.5555 0.00000 330 3.5588 0.00000 331 3.6117 0.00000 332 3.6616 0.00000 333 3.6632 0.00000 334 3.7099 0.00000 335 3.7228 0.00000 336 3.7414 0.00000 337 3.7833 0.00000 338 3.8136 0.00000 339 3.8687 0.00000 340 3.8888 0.00000 341 3.9223 0.00000 342 3.9283 0.00000 343 3.9895 0.00000 344 4.0103 0.00000 345 4.0238 0.00000 346 4.0481 0.00000 347 4.0483 0.00000 348 4.0865 0.00000 349 4.1134 0.00000 350 4.1234 0.00000 351 4.1773 0.00000 352 4.1805 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8109 2.00000 2 -33.3045 2.00000 3 -33.2261 2.00000 4 -33.2261 2.00000 5 -32.6368 2.00000 6 -32.5555 2.00000 7 -32.3298 2.00000 8 -32.3293 2.00000 9 -27.4993 2.00000 10 -27.4920 2.00000 11 -27.1086 2.00000 12 -27.1010 2.00000 13 -25.5501 2.00000 14 -25.5437 2.00000 15 -25.4554 2.00000 16 -25.4499 2.00000 17 -24.9962 2.00000 18 -24.9942 2.00000 19 -24.7941 2.00000 20 -24.7913 2.00000 21 -24.7558 2.00000 22 -24.7540 2.00000 23 -24.5181 2.00000 24 -24.5163 2.00000 25 -24.2330 2.00000 26 -24.1125 2.00000 27 -23.7407 2.00000 28 -23.7141 2.00000 29 -23.7130 2.00000 30 -23.6980 2.00000 31 -23.4017 2.00000 32 -23.3435 2.00000 33 -23.3275 2.00000 34 -23.3050 2.00000 35 -23.2997 2.00000 36 -23.2530 2.00000 37 -23.1895 2.00000 38 -23.1740 2.00000 39 -23.0832 2.00000 40 -23.0779 2.00000 41 -23.0330 2.00000 42 -22.9795 2.00000 43 -22.9166 2.00000 44 -22.9001 2.00000 45 -22.8545 2.00000 46 -22.7753 2.00000 47 -22.7749 2.00000 48 -22.7592 2.00000 49 -22.7576 2.00000 50 -22.4135 2.00000 51 -21.4705 2.00000 52 -21.4596 2.00000 53 -21.3875 2.00000 54 -21.3855 2.00000 55 -21.3567 2.00000 56 -21.3422 2.00000 57 -21.3290 2.00000 58 -21.3061 2.00000 59 -21.2761 2.00000 60 -21.2613 2.00000 61 -21.2341 2.00000 62 -21.2228 2.00000 63 -18.0156 2.00000 64 -17.9009 2.00000 65 -17.8326 2.00000 66 -17.7914 2.00000 67 -17.7836 2.00000 68 -17.6931 2.00000 69 -17.6821 2.00000 70 -17.3221 2.00000 71 -17.2519 2.00000 72 -17.1597 2.00000 73 -17.1485 2.00000 74 -16.8334 2.00000 75 -16.7879 2.00000 76 -16.7696 2.00000 77 -16.7432 2.00000 78 -16.7291 2.00000 79 -16.7217 2.00000 80 -16.6534 2.00000 81 -16.6523 2.00000 82 -16.5630 2.00000 83 -16.1625 2.00000 84 -16.1544 2.00000 85 -16.0918 2.00000 86 -16.0666 2.00000 87 -16.0566 2.00000 88 -16.0361 2.00000 89 -15.8907 2.00000 90 -15.8748 2.00000 91 -15.8530 2.00000 92 -15.8442 2.00000 93 -15.8334 2.00000 94 -15.8277 2.00000 95 -13.4182 2.00000 96 -13.2608 2.00000 97 -13.1885 2.00000 98 -13.1230 2.00000 99 -13.0587 2.00000 100 -12.9145 2.00000 101 -12.6536 2.00000 102 -12.5590 2.00000 103 -12.4074 2.00000 104 -12.3578 2.00000 105 -12.2370 2.00000 106 -12.2258 2.00000 107 -12.1737 2.00000 108 -12.0218 2.00000 109 -11.8701 2.00000 110 -11.8650 2.00000 111 -11.7444 2.00000 112 -11.6529 2.00000 113 -11.6195 2.00000 114 -11.5275 2.00000 115 -11.5274 2.00000 116 -11.3477 2.00000 117 -11.3222 2.00000 118 -11.1920 2.00000 119 -11.0955 2.00000 120 -11.0586 2.00000 121 -10.9271 2.00000 122 -10.8973 2.00000 123 -10.8886 2.00000 124 -10.8431 2.00000 125 -10.7990 2.00000 126 -10.7969 2.00000 127 -10.7403 2.00000 128 -10.6615 2.00000 129 -10.5891 2.00000 130 -10.5700 2.00000 131 -10.4357 2.00000 132 -10.4236 2.00000 133 -10.3771 2.00000 134 -10.1855 2.00000 135 -10.1726 2.00000 136 -10.0965 2.00000 137 -10.0955 2.00000 138 -10.0632 2.00000 139 -9.9821 2.00000 140 -9.9452 2.00000 141 -9.7133 2.00000 142 -9.6777 2.00000 143 -9.5375 2.00000 144 -9.4335 2.00000 145 -9.4028 2.00000 146 -9.3627 2.00000 147 -9.3029 2.00000 148 -9.2669 2.00000 149 -9.1195 2.00000 150 -9.0373 2.00000 151 -8.9642 2.00000 152 -8.9331 2.00000 153 -8.8802 2.00000 154 -8.6824 2.00000 155 -8.4532 2.00000 156 -8.4061 2.00000 157 -8.3799 2.00000 158 -8.2872 2.00000 159 -8.2132 2.00000 160 -8.1542 2.00000 161 -7.9920 2.00000 162 -7.9810 2.00000 163 -7.9542 2.00000 164 -7.9437 2.00000 165 -7.9141 2.00000 166 -7.8378 2.00000 167 -7.7701 2.00000 168 -7.7624 2.00000 169 -7.7286 2.00000 170 -7.6418 2.00000 171 -7.6314 2.00000 172 -7.5701 2.00000 173 -7.5031 2.00000 174 -7.4842 2.00000 175 -7.4764 2.00000 176 -7.4140 2.00000 177 -7.3965 2.00000 178 -7.2848 2.00000 179 -7.2284 2.00000 180 -7.2092 2.00000 181 -7.1787 2.00000 182 -7.1654 2.00000 183 -7.1186 2.00000 184 -7.0841 2.00000 185 -7.0674 2.00000 186 -7.0431 2.00000 187 -7.0252 2.00000 188 -6.9469 2.00000 189 -6.9433 2.00000 190 -6.8997 2.00000 191 -6.8993 2.00000 192 -6.8218 2.00000 193 -6.8172 2.00000 194 -6.7283 2.00000 195 -6.7262 2.00000 196 -6.7065 2.00000 197 -6.6648 2.00000 198 -6.5498 2.00000 199 -6.4594 2.00000 200 -6.3962 2.00000 201 -6.3449 2.00000 202 -6.3175 2.00000 203 -6.2709 2.00000 204 -6.2318 2.00000 205 -6.2012 2.00000 206 -6.1516 2.00000 207 -6.1173 2.00000 208 -6.1000 2.00000 209 -6.0641 2.00000 210 -6.0449 2.00000 211 -6.0445 2.00000 212 -6.0426 2.00000 213 -6.0258 2.00000 214 -6.0145 2.00000 215 -5.9990 2.00000 216 -5.9900 2.00000 217 -5.9750 2.00000 218 -5.9736 2.00000 219 -5.9468 2.00000 220 -5.9173 2.00000 221 -5.8766 2.00000 222 -5.8636 2.00000 223 -5.8550 2.00000 224 -5.8238 2.00000 225 -5.7964 2.00000 226 -5.7763 2.00000 227 -5.7718 2.00000 228 -5.7650 2.00000 229 -5.7329 2.00000 230 -5.6945 2.00000 231 -5.6745 2.00000 232 -5.6412 2.00000 233 -5.6032 2.00000 234 -5.4968 2.00000 235 -5.4738 2.00000 236 -5.4675 2.00000 237 -5.3837 2.00000 238 -5.3349 2.00000 239 -5.2745 2.00000 240 -5.2690 2.00000 241 -5.1798 2.00000 242 -5.1684 2.00000 243 -5.1673 2.00000 244 -5.1518 2.00000 245 -5.1483 2.00000 246 -5.1127 2.00000 247 -5.1106 2.00000 248 -5.0998 2.00000 249 -5.0782 2.00000 250 -5.0452 2.00000 251 -5.0352 2.00000 252 -5.0116 2.00000 253 -5.0022 2.00000 254 -4.9605 2.00000 255 -4.9054 2.00000 256 -4.9009 2.00000 257 -4.8891 2.00000 258 -4.8719 2.00000 259 -4.8144 2.00000 260 -4.8113 2.00000 261 -4.7933 2.00000 262 -4.7481 2.00000 263 -4.7441 2.00000 264 -4.7120 2.00000 265 -4.6903 2.00000 266 -4.5732 2.00000 267 -4.4693 2.00000 268 -4.3645 2.00000 269 -3.8277 2.00000 270 -3.6608 2.00000 271 -3.6543 2.00000 272 -3.5163 2.00000 273 -3.1292 2.00000 274 -3.0774 2.00000 275 -3.0660 2.00000 276 -3.0487 2.00000 277 -2.9977 2.00000 278 -2.9332 2.00000 279 -2.9299 2.00000 280 -2.9120 2.00000 281 -0.0798 0.00000 282 -0.0436 0.00000 283 0.5414 0.00000 284 0.7110 0.00000 285 0.7392 0.00000 286 0.8977 0.00000 287 0.9334 0.00000 288 1.2213 0.00000 289 1.6037 0.00000 290 1.7051 0.00000 291 1.7163 0.00000 292 1.7729 0.00000 293 1.8567 0.00000 294 1.8804 0.00000 295 1.9612 0.00000 296 2.0732 0.00000 297 2.1085 0.00000 298 2.1392 0.00000 299 2.2193 0.00000 300 2.3428 0.00000 301 2.3732 0.00000 302 2.4164 0.00000 303 2.5068 0.00000 304 2.5383 0.00000 305 2.5838 0.00000 306 2.6365 0.00000 307 2.6794 0.00000 308 2.6810 0.00000 309 2.7613 0.00000 310 2.7885 0.00000 311 2.8250 0.00000 312 2.8894 0.00000 313 2.9084 0.00000 314 2.9879 0.00000 315 3.0222 0.00000 316 3.0930 0.00000 317 3.1592 0.00000 318 3.1641 0.00000 319 3.2142 0.00000 320 3.2155 0.00000 321 3.2382 0.00000 322 3.2645 0.00000 323 3.2669 0.00000 324 3.3493 0.00000 325 3.3775 0.00000 326 3.4095 0.00000 327 3.4420 0.00000 328 3.4671 0.00000 329 3.5343 0.00000 330 3.5672 0.00000 331 3.6053 0.00000 332 3.6478 0.00000 333 3.6693 0.00000 334 3.7228 0.00000 335 3.7449 0.00000 336 3.7506 0.00000 337 3.7682 0.00000 338 3.7987 0.00000 339 3.8008 0.00000 340 3.8066 0.00000 341 3.8664 0.00000 342 3.8963 0.00000 343 3.9055 0.00000 344 3.9243 0.00000 345 3.9645 0.00000 346 4.0411 0.00000 347 4.0485 0.00000 348 4.0849 0.00000 349 4.1051 0.00000 350 4.1185 0.00000 351 4.1552 0.00000 352 4.1637 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.097 -0.000 0.001 -0.001 -0.000 0.001 -0.001 -1.097 -1.334 -0.000 0.003 -0.002 -0.000 0.003 -0.002 -0.000 -0.000 -18.265 -0.000 0.000 -17.966 -0.000 0.000 0.001 0.003 -0.000 -18.270 0.007 -0.000 -17.970 0.007 -0.001 -0.002 0.000 0.007 -18.263 0.000 0.007 -17.963 -0.000 -0.000 -17.966 -0.000 0.000 -17.664 -0.000 0.000 0.001 0.003 -0.000 -17.970 0.007 -0.000 -17.669 0.006 -0.001 -0.002 0.000 0.007 -17.963 0.000 0.006 -17.662 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.000 -0.000 0.002 -0.000 0.000 0.002 -0.000 0.000 -0.003 -0.001 0.000 0.003 0.001 0.000 0.003 0.001 0.006 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.046 -0.021 0.000 -0.047 0.022 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.197 0.000 -0.226 0.094 0.000 0.192 -0.079 0.000 0.000 -0.008 0.007 0.001 0.000 0.000 3.137 0.000 0.000 -1.127 0.000 0.000 0.057 -0.036 0.000 0.000 0.000 0.046 -0.226 0.000 2.641 0.361 0.000 -0.690 -0.290 0.000 0.000 -0.042 0.007 0.006 -0.021 0.094 0.000 0.361 3.156 0.000 -0.290 -1.127 0.000 0.000 -0.014 -0.025 -0.026 0.000 0.000 -1.127 0.000 0.000 1.128 0.000 0.000 -0.049 0.029 0.000 0.000 0.000 -0.047 0.192 0.000 -0.690 -0.290 0.000 0.748 0.221 0.000 0.000 0.033 -0.005 -0.006 0.022 -0.079 0.000 -0.290 -1.127 0.000 0.221 1.108 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.057 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.036 0.000 0.000 0.029 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.042 -0.014 0.000 0.033 0.012 0.000 0.000 0.005 -0.001 -0.000 -0.004 0.007 0.000 0.007 -0.025 0.000 -0.005 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.006 -0.026 0.000 -0.006 0.025 0.000 0.000 -0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130462 Edisp (eV): -9.53469 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127570.66170126837.36710************ -0.00000 -0.00000 704.01165 Hartree136569.97755136529.04090************ 0.00000 -0.00000 439.20864 E(xc) -2505.51714 -2509.36889 -2506.55058 -0.00000 0.00000 2.12430 Local ************************254979.59135 0.00000 -0.00000 -1095.12514 n-local -683.02321 -691.66312 -680.72088 0.00000 -0.00000 -2.78715 augment 154.26249 169.96059 156.09697 0.00000 0.00000 -2.54378 Kinetic 10153.69449 10373.33642 10181.02865 0.00000 -0.00000 -45.34468 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.69633 -11.24629 -8.36546 -0.00000 0.00000 0.42480 ------------------------------------------------------------------------------------- Total -5.31945 -6.01390 -3.97338 0.00000 0.00000 -0.03137 in kB -2.21134 -2.50004 -1.65177 0.00000 0.00000 -0.01304 external pressure = -2.12 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.609E+02 0.918E-11 0.133E+04 0.603E+02 0.147E-12 -.133E+04 0.599E+00 0.000E+00 -.135E+01 -.962E-03 0.340E-11 0.134E-02 -.487E+02 -.935E-12 0.871E+03 0.482E+02 0.717E-12 -.867E+03 0.453E+00 0.000E+00 -.319E+01 -.716E-03 0.839E-12 0.230E-02 0.878E+02 -.644E+02 0.674E+03 -.880E+02 0.640E+02 -.672E+03 0.117E+00 0.352E+00 -.244E+01 0.144E-02 -.651E-03 -.130E-02 0.878E+02 0.644E+02 0.674E+03 -.880E+02 -.640E+02 -.672E+03 0.117E+00 -.352E+00 -.244E+01 0.144E-02 0.651E-03 -.130E-02 -.860E+02 -.928E-12 0.774E+03 0.856E+02 -.517E-12 -.773E+03 0.368E+00 0.000E+00 -.619E+00 0.353E-04 -.177E-11 -.438E-03 -.593E+02 0.212E-11 0.135E+04 0.580E+02 -.184E-12 -.134E+04 0.128E+01 0.000E+00 -.252E+01 -.694E-04 -.147E-11 0.231E-03 -.491E+01 -.467E+02 0.135E+04 0.604E+01 0.471E+02 -.135E+04 -.105E+01 -.409E+00 -.305E+01 -.111E-03 -.135E-02 0.191E-02 -.491E+01 0.467E+02 0.135E+04 0.604E+01 -.471E+02 -.135E+04 -.105E+01 0.409E+00 -.305E+01 -.111E-03 0.135E-02 0.191E-02 -.559E+01 0.213E+02 0.231E+03 0.526E+01 -.206E+02 -.230E+03 0.328E+00 -.611E+00 -.109E+01 -.204E-03 0.418E-03 0.184E-03 -.559E+01 -.213E+02 0.231E+03 0.526E+01 0.206E+02 -.230E+03 0.328E+00 0.611E+00 -.109E+01 -.204E-03 -.418E-03 0.184E-03 -.134E+02 0.644E+01 -.130E+03 0.133E+02 -.584E+01 0.132E+03 0.492E-01 -.598E+00 -.195E+01 0.115E-03 0.612E-04 -.815E-04 -.134E+02 -.644E+01 -.130E+03 0.133E+02 0.584E+01 0.132E+03 0.492E-01 0.598E+00 -.195E+01 0.115E-03 -.612E-04 -.815E-04 0.106E+02 0.174E-12 -.153E+03 -.109E+02 -.248E-12 0.155E+03 0.308E+00 0.000E+00 -.146E+01 -.965E-04 0.113E-12 0.292E-03 0.486E+01 -.973E-12 -.137E+03 -.460E+01 -.344E-11 0.138E+03 -.256E+00 0.000E+00 -.126E+01 0.246E-03 -.472E-13 -.553E-03 -.657E+00 0.182E+02 -.152E+03 0.369E+00 -.181E+02 0.154E+03 0.283E+00 -.727E-01 -.186E+01 0.352E-03 0.294E-03 -.226E-03 -.657E+00 -.182E+02 -.152E+03 0.369E+00 0.181E+02 0.154E+03 0.283E+00 0.727E-01 -.186E+01 0.352E-03 -.294E-03 -.226E-03 0.543E+01 0.269E+02 0.789E+02 -.567E+01 -.289E+02 -.749E+02 0.241E+00 0.201E+01 -.411E+01 -.128E-02 0.230E-02 -.195E-02 0.543E+01 -.269E+02 0.789E+02 -.567E+01 0.289E+02 -.749E+02 0.241E+00 -.201E+01 -.411E+01 -.128E-02 -.230E-02 -.195E-02 -.260E+01 0.125E+02 0.106E+03 0.390E+01 -.131E+02 -.106E+03 -.131E+01 0.598E+00 -.571E+00 -.476E-03 -.388E-04 0.420E-02 -.260E+01 -.125E+02 0.106E+03 0.390E+01 0.131E+02 -.106E+03 -.131E+01 -.598E+00 -.571E+00 -.476E-03 0.388E-04 0.420E-02 0.215E+02 0.429E+02 -.861E+03 -.198E+02 -.434E+02 0.868E+03 -.174E+01 0.491E+00 -.675E+01 -.216E-02 0.271E-03 -.243E-02 0.215E+02 -.429E+02 -.861E+03 -.198E+02 0.434E+02 0.868E+03 -.174E+01 -.491E+00 -.675E+01 -.216E-02 -.271E-03 -.243E-02 -.701E+01 0.155E+02 -.847E+03 0.780E+01 -.142E+02 0.855E+03 -.814E+00 -.133E+01 -.768E+01 -.244E-02 0.516E-03 0.306E-02 -.701E+01 -.155E+02 -.847E+03 0.780E+01 0.142E+02 0.855E+03 -.814E+00 0.133E+01 -.768E+01 -.244E-02 -.516E-03 0.306E-02 0.128E+02 0.516E-12 0.864E+03 -.126E+02 0.321E-12 -.864E+03 -.165E+00 0.000E+00 0.119E+00 -.106E-02 0.174E-11 0.123E-02 -.669E+02 -.253E-11 0.288E+03 0.670E+02 0.584E-12 -.287E+03 -.168E+00 0.000E+00 -.795E+00 -.913E-03 0.400E-12 -.175E-02 -.481E+02 -.544E+02 0.622E+03 0.486E+02 0.547E+02 -.621E+03 -.341E+00 -.247E+00 -.697E+00 0.475E-03 -.143E-02 -.999E-03 -.481E+02 0.544E+02 0.622E+03 0.486E+02 -.547E+02 -.621E+03 -.341E+00 0.247E+00 -.697E+00 0.475E-03 0.143E-02 -.999E-03 0.135E+02 0.662E-13 0.100E+04 -.130E+02 -.142E-12 -.100E+04 -.596E+00 0.000E+00 0.558E+00 0.145E-02 -.985E-12 -.176E-02 0.272E+02 0.134E-11 0.110E+04 -.277E+02 -.122E-12 -.110E+04 0.565E+00 0.000E+00 0.616E+00 -.410E-04 -.176E-11 -.519E-03 0.478E+02 -.348E+02 0.110E+04 -.483E+02 0.352E+02 -.110E+04 0.528E+00 -.383E+00 0.103E+01 -.119E-03 0.170E-03 0.197E-02 0.478E+02 0.348E+02 0.110E+04 -.483E+02 -.352E+02 -.110E+04 0.528E+00 0.383E+00 0.103E+01 -.119E-03 -.170E-03 0.197E-02 -.139E+03 -.145E+03 -.144E+03 0.164E+03 0.174E+03 0.162E+03 -.253E+02 -.293E+02 -.181E+02 0.291E-02 0.378E-02 0.304E-02 -.139E+03 0.145E+03 -.144E+03 0.164E+03 -.174E+03 0.162E+03 -.253E+02 0.293E+02 -.181E+02 0.291E-02 -.378E-02 0.304E-02 -.128E+03 0.247E+03 -.275E+02 0.155E+03 -.283E+03 0.333E+02 -.270E+02 0.360E+02 -.586E+01 -.762E-04 0.121E-02 -.135E-02 -.128E+03 -.247E+03 -.275E+02 0.155E+03 0.283E+03 0.333E+02 -.270E+02 -.360E+02 -.586E+01 -.762E-04 -.121E-02 -.135E-02 0.236E+03 0.615E+02 -.131E+03 -.278E+03 -.679E+02 0.147E+03 0.425E+02 0.639E+01 -.161E+02 0.767E-03 0.155E-02 -.125E-02 0.236E+03 -.615E+02 -.131E+03 -.278E+03 0.679E+02 0.147E+03 0.425E+02 -.639E+01 -.161E+02 0.767E-03 -.155E-02 -.125E-02 -.913E+02 -.199E+03 -.851E+02 0.106E+03 0.237E+03 0.967E+02 -.143E+02 -.380E+02 -.116E+02 0.774E-03 0.497E-03 -.349E-03 -.913E+02 0.199E+03 -.851E+02 0.106E+03 -.237E+03 0.967E+02 -.143E+02 0.380E+02 -.116E+02 0.774E-03 -.497E-03 -.349E-03 -.636E+02 0.216E+03 -.663E+02 0.717E+02 -.256E+03 0.780E+02 -.808E+01 0.399E+02 -.118E+02 0.354E-02 -.557E-02 0.402E-02 -.636E+02 -.216E+03 -.663E+02 0.717E+02 0.256E+03 0.780E+02 -.808E+01 -.399E+02 -.118E+02 0.354E-02 0.557E-02 0.402E-02 0.203E+03 -.326E+02 0.102E+02 -.241E+03 0.439E+02 -.318E+01 0.376E+02 -.113E+02 -.704E+01 -.675E-02 0.113E-02 0.702E-03 0.203E+03 0.326E+02 0.102E+02 -.241E+03 -.439E+02 -.318E+01 0.376E+02 0.113E+02 -.704E+01 -.675E-02 -.113E-02 0.702E-03 0.158E+02 -.201E+02 0.611E+03 -.212E+02 0.306E+02 -.644E+03 0.542E+01 -.106E+02 0.329E+02 -.950E-03 0.790E-03 -.155E-02 0.158E+02 0.201E+02 0.611E+03 -.212E+02 -.306E+02 -.644E+03 0.542E+01 0.106E+02 0.329E+02 -.950E-03 -.790E-03 -.155E-02 -.670E+02 0.187E+02 0.652E+03 0.748E+02 -.178E+02 -.693E+03 -.780E+01 -.906E+00 0.412E+02 0.632E-03 0.254E-03 -.294E-02 -.670E+02 -.187E+02 0.652E+03 0.748E+02 0.178E+02 -.693E+03 -.780E+01 0.906E+00 0.412E+02 0.632E-03 -.254E-03 -.294E-02 0.130E+03 0.949E-12 -.164E+03 -.942E+02 0.666E-12 0.181E+03 -.363E+02 0.000E+00 -.161E+02 0.327E-02 -.235E-12 -.418E-02 -.369E+02 0.457E+02 0.626E+03 0.589E+02 -.279E+02 -.632E+03 -.220E+02 -.178E+02 0.546E+01 -.252E-02 0.124E-02 0.802E-03 -.369E+02 -.457E+02 0.626E+03 0.589E+02 0.279E+02 -.632E+03 -.220E+02 0.178E+02 0.546E+01 -.252E-02 -.124E-02 0.802E-03 -.186E+03 -.113E+03 -.221E+03 0.208E+03 0.110E+03 0.258E+03 -.219E+02 0.283E+01 -.368E+02 0.126E-02 -.945E-03 -.109E-02 -.186E+03 0.113E+03 -.221E+03 0.208E+03 -.110E+03 0.258E+03 -.219E+02 -.283E+01 -.368E+02 0.126E-02 0.945E-03 -.109E-02 -.229E+02 0.156E+03 -.303E+03 -.527E+01 -.149E+03 0.329E+03 0.282E+02 -.792E+01 -.260E+02 -.251E-02 0.118E-02 -.370E-02 -.229E+02 -.156E+03 -.303E+03 -.527E+01 0.149E+03 0.329E+03 0.282E+02 0.792E+01 -.260E+02 -.251E-02 -.118E-02 -.370E-02 0.477E+02 0.672E+02 0.541E+03 -.575E+02 -.423E+02 -.557E+03 0.988E+01 -.249E+02 0.160E+02 0.198E-02 0.111E-02 0.173E-02 0.477E+02 -.672E+02 0.541E+03 -.575E+02 0.423E+02 -.557E+03 0.988E+01 0.249E+02 0.160E+02 0.198E-02 -.111E-02 0.173E-02 0.735E+02 -.250E+03 -.651E+03 -.839E+02 0.285E+03 0.639E+03 0.105E+02 -.347E+02 0.115E+02 -.577E-03 0.565E-04 0.177E-02 0.735E+02 0.250E+03 -.651E+03 -.839E+02 -.285E+03 0.639E+03 0.105E+02 0.347E+02 0.115E+02 -.577E-03 -.565E-04 0.177E-02 0.133E+03 0.288E+03 -.748E+03 -.149E+03 -.321E+03 0.742E+03 0.162E+02 0.335E+02 0.625E+01 0.122E-02 0.260E-02 0.435E-03 0.133E+03 -.288E+03 -.748E+03 -.149E+03 0.321E+03 0.742E+03 0.162E+02 -.335E+02 0.625E+01 0.122E-02 -.260E-02 0.435E-03 -.261E+03 0.207E+02 -.651E+03 0.297E+03 -.155E+02 0.638E+03 -.361E+02 -.521E+01 0.138E+02 -.347E-02 -.600E-03 0.198E-02 -.261E+03 -.207E+02 -.651E+03 0.297E+03 0.155E+02 0.638E+03 -.361E+02 0.521E+01 0.138E+02 -.347E-02 0.600E-03 0.198E-02 0.183E+03 -.198E+03 -.725E+03 -.204E+03 0.226E+03 0.716E+03 0.208E+02 -.280E+02 0.825E+01 0.323E-03 -.958E-03 0.180E-02 0.183E+03 0.198E+03 -.725E+03 -.204E+03 -.226E+03 0.716E+03 0.208E+02 0.280E+02 0.825E+01 0.323E-03 0.958E-03 0.180E-02 0.135E+03 0.221E+03 -.661E+03 -.152E+03 -.247E+03 0.650E+03 0.171E+02 0.264E+02 0.111E+02 0.113E-02 0.691E-03 0.822E-03 0.135E+03 -.221E+03 -.661E+03 -.152E+03 0.247E+03 0.650E+03 0.171E+02 -.264E+02 0.111E+02 0.113E-02 -.691E-03 0.822E-03 -.280E+03 0.531E+02 -.747E+03 0.320E+03 -.604E+02 0.742E+03 -.399E+02 0.733E+01 0.522E+01 -.293E-02 0.177E-02 0.368E-03 -.280E+03 -.531E+02 -.747E+03 0.320E+03 0.604E+02 0.742E+03 -.399E+02 -.733E+01 0.522E+01 -.293E-02 -.177E-02 0.368E-03 -.103E+01 0.479E+02 -.125E+04 0.567E+01 -.469E+02 0.131E+04 -.465E+01 -.100E+01 -.530E+02 -.543E-03 -.506E-03 -.887E-02 -.103E+01 -.479E+02 -.125E+04 0.567E+01 0.469E+02 0.131E+04 -.465E+01 0.100E+01 -.530E+02 -.543E-03 0.506E-03 -.887E-02 0.324E+02 0.213E+02 -.125E+04 -.395E+02 -.224E+02 0.130E+04 0.709E+01 0.106E+01 -.536E+02 0.133E-03 -.746E-03 0.144E-02 0.324E+02 -.213E+02 -.125E+04 -.395E+02 0.224E+02 0.130E+04 0.709E+01 -.106E+01 -.536E+02 0.133E-03 0.746E-03 0.144E-02 -.130E+03 -.250E-11 -.601E+03 0.986E+02 0.894E-12 0.583E+03 0.312E+02 0.000E+00 0.185E+02 -.308E-03 -.700E-13 0.607E-02 0.139E+03 0.510E-12 -.261E+03 -.104E+03 -.721E-12 0.269E+03 -.355E+02 0.000E+00 -.865E+01 0.915E-03 0.506E-12 -.845E-03 -.143E+03 -.188E-11 -.570E+03 0.113E+03 -.102E-11 0.560E+03 0.309E+02 0.000E+00 0.103E+02 0.712E-03 0.598E-12 0.440E-03 -.245E+01 -.661E+02 0.901E+03 -.583E+01 0.985E+02 -.906E+03 0.831E+01 -.323E+02 0.550E+01 0.144E-02 -.126E-02 0.544E-03 -.245E+01 0.661E+02 0.901E+03 -.583E+01 -.985E+02 -.906E+03 0.831E+01 0.323E+02 0.550E+01 0.144E-02 0.126E-02 0.544E-03 0.125E+03 -.128E+03 -.573E+03 -.124E+03 0.128E+03 0.535E+03 -.412E+00 0.841E+00 0.384E+02 -.950E-04 -.331E-03 0.257E-02 0.125E+03 0.128E+03 -.573E+03 -.124E+03 -.128E+03 0.535E+03 -.412E+00 -.841E+00 0.384E+02 -.950E-04 0.331E-03 0.257E-02 0.101E+03 0.168E+03 -.539E+03 -.108E+03 -.169E+03 0.503E+03 0.708E+01 0.116E+01 0.356E+02 -.184E-02 0.165E-02 -.917E-03 0.101E+03 -.168E+03 -.539E+03 -.108E+03 0.169E+03 0.503E+03 0.708E+01 -.116E+01 0.356E+02 -.184E-02 -.165E-02 -.917E-03 0.139E+02 0.435E+01 0.866E+03 0.710E+01 0.537E+01 -.842E+03 -.210E+02 -.971E+01 -.238E+02 0.141E-02 -.216E-02 0.166E-03 0.139E+02 -.435E+01 0.866E+03 0.710E+01 -.537E+01 -.842E+03 -.210E+02 0.971E+01 -.238E+02 0.141E-02 0.216E-02 0.166E-03 0.625E+02 -.113E-12 0.277E+03 -.395E+02 -.453E-12 -.245E+03 -.230E+02 0.000E+00 -.322E+02 0.227E-02 0.491E-12 -.530E-04 -.133E+03 -.291E-11 -.943E+03 0.137E+03 -.817E-12 0.903E+03 -.337E+01 0.000E+00 0.399E+02 0.800E-02 0.137E-11 0.110E-02 0.410E+02 0.597E-12 0.887E+02 -.427E+02 0.178E-12 -.970E+02 0.173E+01 0.000E+00 0.833E+01 0.335E-03 0.297E-13 -.219E-03 0.910E+02 0.761E-13 -.893E+02 -.982E+02 0.170E-12 0.939E+02 0.719E+01 0.000E+00 -.452E+01 -.111E-03 -.645E-13 0.462E-04 0.533E+02 0.103E+02 0.150E+03 -.591E+02 -.105E+02 -.153E+03 0.575E+01 0.187E+00 0.378E+01 -.394E-04 0.129E-03 0.205E-03 0.533E+02 -.103E+02 0.150E+03 -.591E+02 0.105E+02 -.153E+03 0.575E+01 -.187E+00 0.378E+01 -.394E-04 -.129E-03 0.205E-03 -.157E+01 0.536E+02 0.307E+02 0.140E+01 -.589E+02 -.255E+02 0.145E+00 0.527E+01 -.518E+01 -.186E-03 0.162E-03 0.122E-05 -.157E+01 -.536E+02 0.307E+02 0.140E+01 0.589E+02 -.255E+02 0.145E+00 -.527E+01 -.518E+01 -.186E-03 -.162E-03 0.122E-05 -.427E+02 -.739E+01 0.730E+02 0.455E+02 0.580E+01 -.806E+02 -.285E+01 0.163E+01 0.754E+01 -.801E-04 -.112E-03 0.176E-03 -.427E+02 0.739E+01 0.730E+02 0.455E+02 -.580E+01 -.806E+02 -.285E+01 -.163E+01 0.754E+01 -.801E-04 0.112E-03 0.176E-03 0.198E+02 -.449E+02 -.175E+02 -.269E+02 0.483E+02 0.169E+02 0.703E+01 -.342E+01 0.567E+00 0.483E-05 0.158E-05 -.455E-04 0.198E+02 0.449E+02 -.175E+02 -.269E+02 -.483E+02 0.169E+02 0.703E+01 0.342E+01 0.567E+00 0.483E-05 -.158E-05 -.455E-04 -.651E+02 0.265E+02 -.627E+02 0.730E+02 -.254E+02 0.643E+02 -.788E+01 -.111E+01 -.162E+01 0.213E-03 0.294E-03 0.889E-04 -.651E+02 -.265E+02 -.627E+02 0.730E+02 0.254E+02 0.643E+02 -.788E+01 0.111E+01 -.162E+01 0.213E-03 -.294E-03 0.889E-04 -.368E+01 0.526E+02 0.521E+02 0.279E+01 -.566E+02 -.593E+02 0.919E+00 0.395E+01 0.722E+01 -.190E-03 0.213E-03 -.218E-03 -.368E+01 -.526E+02 0.521E+02 0.279E+01 0.566E+02 -.593E+02 0.919E+00 -.395E+01 0.722E+01 -.190E-03 -.213E-03 -.218E-03 0.899E+01 0.885E+02 0.979E+02 -.909E+01 -.964E+02 -.992E+02 0.113E+00 0.786E+01 0.131E+01 0.108E-03 -.662E-04 0.374E-04 0.899E+01 -.885E+02 0.979E+02 -.909E+01 0.964E+02 -.992E+02 0.113E+00 -.786E+01 0.131E+01 0.108E-03 0.662E-04 0.374E-04 -.151E+02 0.300E+01 0.138E+02 0.186E+02 -.185E+01 -.777E+01 -.346E+01 -.116E+01 -.600E+01 0.255E-03 0.170E-03 0.255E-03 -.151E+02 -.300E+01 0.138E+02 0.186E+02 0.185E+01 -.777E+01 -.346E+01 0.116E+01 -.600E+01 0.255E-03 -.170E-03 0.255E-03 -.347E+02 -.512E-12 -.220E+03 0.355E+02 0.181E-12 0.228E+03 -.723E+00 0.000E+00 -.847E+01 0.620E-04 -.119E-12 0.102E-03 -.949E+02 -.238E-12 -.581E+02 0.103E+03 0.208E-12 0.547E+02 -.778E+01 0.000E+00 0.351E+01 0.315E-03 -.369E-13 -.352E-04 0.442E+02 -.248E-13 0.532E+02 -.469E+02 -.995E-13 -.608E+02 0.273E+01 0.000E+00 0.765E+01 -.790E-07 0.565E-13 -.435E-03 -.397E+02 -.325E-12 -.179E+03 0.407E+02 -.172E-12 0.186E+03 -.105E+01 0.000E+00 -.697E+01 0.103E-03 0.160E-12 0.667E-03 0.936E+02 0.280E-12 -.115E+03 -.100E+03 -.139E-12 0.120E+03 0.669E+01 0.000E+00 -.520E+01 -.332E-04 0.755E-13 0.797E-04 -.105E+03 -.115E-12 -.524E+02 0.113E+03 -.189E-12 0.487E+02 -.765E+01 0.000E+00 0.372E+01 0.314E-03 0.730E-13 -.694E-04 -.508E+02 0.218E+02 0.970E+02 0.559E+02 -.242E+02 -.932E+02 -.509E+01 0.235E+01 -.378E+01 0.227E-04 -.506E-04 0.647E-04 -.508E+02 -.218E+02 0.970E+02 0.559E+02 0.242E+02 -.932E+02 -.509E+01 -.235E+01 -.378E+01 0.227E-04 0.506E-04 0.647E-04 0.196E+02 0.487E+02 0.193E+03 -.217E+02 -.548E+02 -.197E+03 0.209E+01 0.609E+01 0.401E+01 -.143E-04 -.103E-03 0.444E-04 0.196E+02 -.487E+02 0.193E+03 -.217E+02 0.548E+02 -.197E+03 0.209E+01 -.609E+01 0.401E+01 -.143E-04 0.103E-03 0.444E-04 0.628E+02 -.186E+02 -.167E+03 -.695E+02 0.168E+02 0.172E+03 0.664E+01 0.185E+01 -.448E+01 -.298E-03 -.144E-03 0.294E-03 0.628E+02 0.186E+02 -.167E+03 -.695E+02 -.168E+02 0.172E+03 0.664E+01 -.185E+01 -.448E+01 -.298E-03 0.144E-03 0.294E-03 -.973E+01 -.460E+02 -.162E+03 0.155E+02 0.493E+02 0.166E+03 -.578E+01 -.336E+01 -.381E+01 0.729E-03 0.120E-03 0.442E-03 -.973E+01 0.460E+02 -.162E+03 0.155E+02 -.493E+02 0.166E+03 -.578E+01 0.336E+01 -.381E+01 0.729E-03 -.120E-03 0.442E-03 0.453E+02 0.163E+02 -.188E+03 -.500E+02 -.137E+02 0.194E+03 0.467E+01 -.264E+01 -.617E+01 0.575E-04 0.205E-03 -.152E-03 0.453E+02 -.163E+02 -.188E+03 -.500E+02 0.137E+02 0.194E+03 0.467E+01 0.264E+01 -.617E+01 0.575E-04 -.205E-03 -.152E-03 -.115E+02 0.503E+02 -.134E+03 0.171E+02 -.535E+02 0.137E+03 -.561E+01 0.318E+01 -.229E+01 -.261E-03 0.403E-03 -.112E-03 -.115E+02 -.503E+02 -.134E+03 0.171E+02 0.535E+02 0.137E+03 -.561E+01 -.318E+01 -.229E+01 -.261E-03 -.403E-03 -.112E-03 0.176E+02 0.692E+02 0.167E+03 -.189E+02 -.768E+02 -.169E+03 0.127E+01 0.754E+01 0.165E+01 0.620E-04 -.235E-04 0.926E-04 0.176E+02 -.692E+02 0.167E+03 -.189E+02 0.768E+02 -.169E+03 0.127E+01 -.754E+01 0.165E+01 0.620E-04 0.235E-04 0.926E-04 0.457E+02 -.373E+02 0.198E+03 -.501E+02 0.421E+02 -.203E+03 0.441E+01 -.488E+01 0.437E+01 0.361E-04 -.153E-03 0.952E-04 0.457E+02 0.373E+02 0.198E+03 -.501E+02 -.421E+02 -.203E+03 0.441E+01 0.488E+01 0.437E+01 0.361E-04 0.153E-03 0.952E-04 -.169E+02 -.320E-12 0.146E+03 0.197E+02 -.496E-13 -.153E+03 -.278E+01 0.000E+00 0.677E+01 0.141E-04 0.249E-13 0.315E-03 0.628E+02 -.850E-13 -.207E+03 -.702E+02 -.110E-12 0.211E+03 0.742E+01 0.000E+00 -.409E+01 0.118E-03 0.286E-12 -.493E-04 0.851E+02 -.885E-13 0.525E+02 -.933E+02 -.775E-13 -.531E+02 0.823E+01 0.000E+00 0.568E+00 0.237E-03 0.861E-14 -.967E-05 -.819E+02 -.250E-12 -.208E+03 0.883E+02 -.128E-12 0.213E+03 -.647E+01 0.000E+00 -.548E+01 -.552E-03 0.251E-12 -.510E-03 ----------------------------------------------------------------------------------------------- 0.644E+02 0.786E-10 0.132E+03 0.313E-12 -.173E-12 0.375E-11 -.644E+02 0.000E+00 -.132E+03 -.393E-02 0.937E-11 0.144E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.93419 8.02780 1.58054 0.001093 0.000000 -0.009044 4.45505 8.02780 4.09675 -0.003478 0.000000 0.002838 5.59197 13.19041 4.55183 0.005439 0.005721 -0.000130 5.59197 2.86519 4.55183 0.005439 -0.005721 -0.000130 0.03537 0.00000 4.20264 -0.005942 0.000000 -0.000349 3.42094 0.00000 1.33910 -0.002485 0.000000 0.002658 2.87724 4.95618 2.19001 -0.005668 -0.006220 -0.001807 2.87724 11.09942 2.19001 -0.005668 0.006220 -0.001807 8.88127 12.18494 3.26345 -0.011260 0.029600 0.005835 8.88127 3.87066 3.26345 -0.011260 -0.029600 0.005835 1.39489 12.18429 7.97657 -0.005718 0.003652 -0.004321 1.39489 3.87131 7.97657 -0.005718 -0.003652 -0.004321 8.39791 0.00000 8.23157 0.003190 0.000000 0.020976 3.46699 8.02780 7.99012 0.009737 0.000000 0.008172 6.15067 11.80997 8.21197 0.006689 -0.011140 0.012890 6.15067 4.24563 8.21197 0.006689 0.011140 0.012890 8.52719 13.35921 6.15493 -0.014758 0.005294 -0.000410 8.52719 2.69639 6.15493 -0.014758 -0.005294 -0.000410 3.78824 10.75512 5.95498 -0.025672 -0.009180 -0.028866 3.78824 5.30048 5.95498 -0.025672 0.009180 -0.028866 8.52410 13.27830 9.89637 0.004649 0.006963 0.056909 8.52410 2.77730 9.89637 0.004649 -0.006963 0.056909 3.55801 10.75981 9.82200 0.012021 0.003697 -0.004024 3.55801 5.29579 9.82200 0.012021 -0.003697 -0.004024 1.37364 8.02780 2.79973 0.001698 0.000000 -0.005006 7.54329 8.02780 4.89692 0.004682 0.000000 -0.005256 2.77464 14.11911 3.69213 -0.005356 -0.001879 -0.002769 2.77464 1.93649 3.69213 -0.005356 0.001879 -0.002769 6.45589 0.00000 1.98759 0.001008 0.000000 0.001768 0.41744 0.00000 1.02202 0.001050 0.000000 -0.001311 5.69354 5.70224 1.18389 0.004134 0.007109 -0.001292 5.69354 10.35336 1.18389 0.004134 -0.007109 -0.001292 4.73938 11.68345 6.60532 -0.007046 -0.036657 -0.018801 4.73938 4.37215 6.60532 -0.007046 0.036657 -0.018801 9.48535 12.27984 6.43891 -0.004848 0.011523 -0.008567 9.48535 3.77576 6.43891 -0.004848 -0.011523 -0.008567 7.18505 13.06673 6.66149 0.008430 -0.003273 -0.003253 7.18505 2.98887 6.66149 0.008430 0.003273 -0.003253 9.03671 14.68357 6.60919 0.004946 -0.004749 0.013620 9.03671 1.37203 6.60919 0.004946 0.004749 0.013620 3.98506 9.36481 6.42199 0.013480 0.005623 0.005230 3.98506 6.69079 6.42199 0.013480 -0.005623 0.005230 2.37405 11.20839 6.20462 0.003524 0.009903 -0.002988 2.37405 4.84721 6.20462 0.003524 -0.009903 -0.002988 8.41484 13.49093 4.62714 0.013235 -0.022635 -0.005785 8.41484 2.56467 4.62714 0.013235 0.022635 -0.005785 4.03386 10.77713 4.47426 0.011402 0.012483 0.022713 4.03386 5.27847 4.47426 0.011402 -0.012483 0.022713 1.51117 8.02780 7.10484 -0.021218 0.000000 0.004305 7.79415 10.51120 3.21804 -0.021031 -0.028306 -0.014197 7.79415 5.54440 3.21804 -0.021031 0.028306 -0.014197 2.09094 14.01491 7.10185 0.008246 0.017771 0.001384 2.09094 2.04069 7.10185 0.008246 -0.017771 0.001384 7.28256 10.14335 7.48637 0.000895 -0.004274 -0.002745 7.28256 5.91225 7.48637 0.000895 0.004274 -0.002745 0.80457 10.99756 4.01007 0.028856 -0.022300 0.025229 0.80457 5.05804 4.01007 0.028856 0.022300 0.025229 2.95870 11.99273 9.17825 0.001950 0.009458 -0.006284 2.95870 4.06287 9.17825 0.001950 -0.009458 -0.006284 7.74613 12.06636 9.42524 -0.001048 -0.013663 -0.001827 7.74613 3.98924 9.42524 -0.001048 0.013663 -0.001827 0.24060 13.24452 9.19524 0.023034 -0.013711 0.009033 0.24060 2.81108 9.19524 0.023034 0.013711 0.009033 7.77454 14.50492 9.37969 -0.029554 0.036616 -0.003907 7.77454 1.55068 9.37969 -0.029554 -0.036616 -0.003907 2.84174 9.56843 9.15418 0.007894 -0.007963 0.003471 2.84174 6.48717 9.15418 0.007894 0.007963 0.003471 4.99244 10.71308 9.41894 -0.003732 0.004218 -0.000168 4.99244 5.34252 9.41894 -0.003732 -0.004218 -0.000168 8.64930 13.31599 11.33137 0.001200 0.001404 -0.064460 8.64930 2.73961 11.33137 0.001200 -0.001404 -0.064460 3.36773 10.73118 11.24579 0.000153 -0.003866 -0.006308 3.36773 5.32442 11.24579 0.000153 0.003866 -0.006308 5.35515 8.02780 8.73432 0.015235 0.000000 0.020677 6.51975 0.00000 7.33410 -0.006360 0.000000 -0.005449 0.74931 0.00000 8.81512 0.015384 0.000000 0.011162 0.59519 2.95668 2.00638 0.015732 -0.010889 -0.002513 0.59519 13.09892 2.00638 0.015732 0.010889 -0.002513 5.28283 13.63901 8.73948 0.002131 0.003877 0.002837 5.28283 2.41659 8.73948 0.002131 -0.003877 0.002837 0.41290 10.38578 8.60834 0.000517 0.000172 0.004932 0.41290 5.66982 8.60834 0.000517 -0.000172 0.004932 7.30010 3.10733 2.05723 0.000150 -0.000562 -0.001040 7.30010 12.94827 2.05723 0.000150 0.000562 -0.001040 5.35344 0.00000 4.81094 0.008040 0.000000 0.001074 1.01018 0.00000 11.39435 -0.006679 0.000000 0.056723 1.29090 8.02780 6.16179 0.006202 0.000000 -0.027925 0.67490 8.02780 7.59929 -0.014134 0.000000 0.034770 6.94760 10.46624 2.66793 0.015506 0.002954 0.007934 6.94760 5.58936 2.66793 0.015506 -0.002954 0.007934 7.75880 9.79031 3.90778 -0.000995 0.001412 -0.007789 7.75880 6.26529 3.90778 -0.000995 -0.001412 -0.007789 2.40538 13.82997 6.19486 -0.007036 0.000467 0.003237 2.40538 2.22563 6.19486 -0.007036 -0.000467 0.003237 1.20462 14.44237 6.99406 -0.000412 -0.009199 0.003150 1.20462 1.61323 6.99406 -0.000412 0.009199 0.003150 8.24398 10.26580 7.65569 0.023778 0.001559 0.024338 8.24398 5.78980 7.65569 0.023778 -0.001559 0.024338 7.19719 9.68363 6.63080 0.000042 -0.008226 -0.009751 7.19719 6.37197 6.63080 0.000042 0.008226 -0.009751 0.79614 10.02407 3.85695 -0.004823 0.006517 -0.008641 0.79614 6.03153 3.85695 -0.004823 -0.006517 -0.008641 1.31386 11.14398 4.87452 -0.007431 0.011096 -0.009621 1.31386 4.91162 4.87452 -0.007431 -0.011096 -0.009621 5.45926 8.02780 9.70087 0.001784 0.000000 -0.052345 6.24503 8.02780 8.35066 -0.018648 0.000000 0.002228 6.17475 0.00000 6.41690 0.002829 0.000000 -0.020148 0.91510 0.00000 9.80962 -0.031227 0.000000 0.004786 5.74188 0.00000 7.91569 -0.008719 0.000000 0.019710 1.62171 0.00000 8.39553 0.008636 0.000000 -0.017800 1.35632 2.59703 2.57233 -0.014195 0.005741 -0.003254 1.35632 13.45857 2.57233 -0.014195 -0.005741 -0.003254 0.32464 2.14707 1.49019 -0.003873 0.006613 0.008924 0.32464 13.90853 1.49019 -0.003873 -0.006613 0.008924 4.50908 13.42845 9.30347 -0.017866 -0.007854 -0.005855 4.50908 2.62715 9.30347 -0.017866 0.007854 -0.005855 6.01263 14.06878 9.26031 0.011703 0.004725 -0.004323 6.01263 1.98682 9.26031 0.011703 -0.004725 -0.004323 9.47139 10.69584 9.36579 0.004689 0.003552 0.009661 9.47139 5.35976 9.36579 0.004689 -0.003552 0.009661 1.24315 9.92377 8.96838 0.009214 -0.000795 -0.000771 1.24315 6.13183 8.96838 0.009214 0.000795 -0.000771 7.12395 2.15896 1.83284 -0.004311 0.014774 0.001079 7.12395 13.89664 1.83284 -0.004311 -0.014774 0.001079 6.73908 3.70038 1.50124 0.001301 -0.008166 0.008536 6.73908 12.35522 1.50124 0.001301 0.008166 0.008536 5.70762 0.00000 3.87629 -0.007636 0.000000 0.009693 0.17319 0.00000 11.88920 0.004997 0.000000 -0.020415 4.38001 0.00000 4.72182 -0.006985 0.000000 -0.000278 1.73437 0.00000 12.03857 -0.048667 0.000000 -0.025161 ----------------------------------------------------------------------------------- total drift: -0.032569 0.000000 0.014070 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4615405427 eV energy without entropy= -680.4615405427 energy(sigma->0) = -680.46154054 d Force = 0.3084714E-03[ 0.197E-05, 0.615E-03] d Energy = 0.3030943E-03 0.538E-05 d Force =-0.1489634E+01[-0.148E+01,-0.149E+01] d Ewald =-0.1489633E+01-0.110E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.5866280E-03 (-0.1036170E-01) number of electron 559.9999994 magnetization augmentation part 34.9569519 magnetization free energy = -0.670927441603E+03 energy without entropy= -0.670927441603E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2131563E-03 (-0.2473518E-03) number of electron 559.9999994 magnetization augmentation part 34.9564900 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0337 1.0337 free energy = -0.670927654760E+03 energy without entropy= -0.670927654760E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1554073E-04 (-0.7110871E-05) number of electron 559.9999994 magnetization augmentation part 34.9566097 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5294 1.0258 2.0331 free energy = -0.670927639219E+03 energy without entropy= -0.670927639219E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.5363909E-06 (-0.5046010E-05) number of electron 559.9999994 magnetization augmentation part 34.9566097 magnetization free energy = -0.670927638682E+03 energy without entropy= -0.670927638682E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1102 2 -39.8276 3 -39.5864 4 -39.5864 5 -39.9205 6 -40.5893 7 -40.5042 8 -40.5042 9 -44.2099 10 -44.2099 11 -42.3840 12 -42.3840 13 -42.3406 14 -42.3751 15 -42.3148 16 -42.3148 17 -99.0722 18 -99.0722 19 -98.7444 20 -98.7444 21 -97.1071 22 -97.1071 23 -97.1937 24 -97.1937 25 -98.1927 26 -98.3774 27 -98.1990 28 -98.1990 29 -98.1010 30 -97.5112 31 -98.1446 32 -98.1446 33 -78.2915 34 -78.2915 35 -78.5272 36 -78.5272 37 -78.5117 38 -78.5117 39 -78.6865 40 -78.6865 41 -78.2916 42 -78.2916 43 -78.4261 44 -78.4261 45 -78.9691 46 -78.9691 47 -78.2702 48 -78.2702 49 -79.3879 50 -80.3104 51 -80.3104 52 -78.9191 53 -78.9191 54 -79.0327 55 -79.0327 56 -80.0010 57 -80.0010 58 -76.9952 59 -76.9952 60 -76.8888 61 -76.8888 62 -76.8318 63 -76.8318 64 -76.9927 65 -76.9927 66 -77.1793 67 -77.1793 68 -76.9077 69 -76.9077 70 -76.1906 71 -76.1906 72 -76.2676 73 -76.2676 74 -78.5335 75 -78.6404 76 -77.9846 77 -80.2160 78 -80.2160 79 -78.1563 80 -78.1563 81 -78.5228 82 -78.5228 83 -80.3563 84 -80.3563 85 -79.5597 86 -77.9560 87 -43.4531 88 -43.2167 89 -43.3169 90 -43.3169 91 -43.5532 92 -43.5532 93 -42.7846 94 -42.7846 95 -42.4238 96 -42.4238 97 -42.4590 98 -42.4590 99 -42.9129 100 -42.9129 101 -43.6459 102 -43.6459 103 -42.6593 104 -42.6593 105 -42.3478 106 -42.4963 107 -42.3556 108 -40.8682 109 -42.5796 110 -42.2801 111 -43.2249 112 -43.2249 113 -43.4038 114 -43.4038 115 -41.7609 116 -41.7609 117 -41.4341 118 -41.4341 119 -42.1335 120 -42.1335 121 -41.3643 122 -41.3643 123 -43.6685 124 -43.6685 125 -43.7888 126 -43.7888 127 -42.8965 128 -41.7445 129 -43.4377 130 -42.0277 E-fermi : -2.6595 XC(G=0): -3.8695 alpha+bet : -3.0568 Fermi energy: -2.6594967458 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8109 2.00000 2 -33.3042 2.00000 3 -33.2267 2.00000 4 -33.2267 2.00000 5 -32.6366 2.00000 6 -32.5554 2.00000 7 -32.3292 2.00000 8 -32.3287 2.00000 9 -27.4996 2.00000 10 -27.4922 2.00000 11 -27.1114 2.00000 12 -27.1038 2.00000 13 -25.5503 2.00000 14 -25.5439 2.00000 15 -25.4529 2.00000 16 -25.4474 2.00000 17 -24.9964 2.00000 18 -24.9945 2.00000 19 -24.7941 2.00000 20 -24.7913 2.00000 21 -24.7560 2.00000 22 -24.7542 2.00000 23 -24.5193 2.00000 24 -24.5175 2.00000 25 -24.2320 2.00000 26 -24.1110 2.00000 27 -23.7408 2.00000 28 -23.7127 2.00000 29 -23.7087 2.00000 30 -23.6934 2.00000 31 -23.4018 2.00000 32 -23.3437 2.00000 33 -23.3294 2.00000 34 -23.3043 2.00000 35 -23.3006 2.00000 36 -23.2551 2.00000 37 -23.1899 2.00000 38 -23.1743 2.00000 39 -23.0848 2.00000 40 -23.0784 2.00000 41 -23.0326 2.00000 42 -22.9771 2.00000 43 -22.9139 2.00000 44 -22.8992 2.00000 45 -22.8552 2.00000 46 -22.7774 2.00000 47 -22.7751 2.00000 48 -22.7599 2.00000 49 -22.7564 2.00000 50 -22.4149 2.00000 51 -21.4740 2.00000 52 -21.4628 2.00000 53 -21.3977 2.00000 54 -21.3927 2.00000 55 -21.3517 2.00000 56 -21.3392 2.00000 57 -21.3177 2.00000 58 -21.2976 2.00000 59 -21.2712 2.00000 60 -21.2558 2.00000 61 -21.2393 2.00000 62 -21.2270 2.00000 63 -18.0118 2.00000 64 -17.9004 2.00000 65 -17.8318 2.00000 66 -17.7986 2.00000 67 -17.7833 2.00000 68 -17.6872 2.00000 69 -17.6704 2.00000 70 -17.3227 2.00000 71 -17.2522 2.00000 72 -17.1799 2.00000 73 -17.1609 2.00000 74 -16.8332 2.00000 75 -16.7881 2.00000 76 -16.7701 2.00000 77 -16.7443 2.00000 78 -16.7294 2.00000 79 -16.7205 2.00000 80 -16.6551 2.00000 81 -16.6535 2.00000 82 -16.5421 2.00000 83 -16.1634 2.00000 84 -16.1534 2.00000 85 -16.0915 2.00000 86 -16.0649 2.00000 87 -16.0557 2.00000 88 -16.0362 2.00000 89 -15.8910 2.00000 90 -15.8738 2.00000 91 -15.8524 2.00000 92 -15.8453 2.00000 93 -15.8322 2.00000 94 -15.8270 2.00000 95 -13.4676 2.00000 96 -13.3117 2.00000 97 -13.1992 2.00000 98 -13.1164 2.00000 99 -12.9978 2.00000 100 -12.8278 2.00000 101 -12.6577 2.00000 102 -12.5600 2.00000 103 -12.4105 2.00000 104 -12.3599 2.00000 105 -12.2369 2.00000 106 -12.2268 2.00000 107 -12.1724 2.00000 108 -12.0226 2.00000 109 -11.8457 2.00000 110 -11.8347 2.00000 111 -11.7270 2.00000 112 -11.6578 2.00000 113 -11.6519 2.00000 114 -11.5989 2.00000 115 -11.5421 2.00000 116 -11.3525 2.00000 117 -11.3141 2.00000 118 -11.1691 2.00000 119 -11.0866 2.00000 120 -11.0209 2.00000 121 -10.9582 2.00000 122 -10.9482 2.00000 123 -10.8850 2.00000 124 -10.8399 2.00000 125 -10.7519 2.00000 126 -10.7464 2.00000 127 -10.7019 2.00000 128 -10.6543 2.00000 129 -10.5982 2.00000 130 -10.5916 2.00000 131 -10.4959 2.00000 132 -10.4094 2.00000 133 -10.4009 2.00000 134 -10.2183 2.00000 135 -10.1811 2.00000 136 -10.1007 2.00000 137 -10.0859 2.00000 138 -10.0596 2.00000 139 -9.9681 2.00000 140 -9.9487 2.00000 141 -9.6932 2.00000 142 -9.6549 2.00000 143 -9.5255 2.00000 144 -9.4293 2.00000 145 -9.3655 2.00000 146 -9.3645 2.00000 147 -9.3568 2.00000 148 -9.2702 2.00000 149 -9.2277 2.00000 150 -8.9721 2.00000 151 -8.9582 2.00000 152 -8.8955 2.00000 153 -8.8814 2.00000 154 -8.7078 2.00000 155 -8.4091 2.00000 156 -8.3672 2.00000 157 -8.3551 2.00000 158 -8.3129 2.00000 159 -8.2199 2.00000 160 -8.1584 2.00000 161 -8.0405 2.00000 162 -8.0038 2.00000 163 -7.9652 2.00000 164 -7.8911 2.00000 165 -7.8864 2.00000 166 -7.8366 2.00000 167 -7.8043 2.00000 168 -7.7698 2.00000 169 -7.7337 2.00000 170 -7.6570 2.00000 171 -7.6513 2.00000 172 -7.5823 2.00000 173 -7.5043 2.00000 174 -7.4567 2.00000 175 -7.4501 2.00000 176 -7.3379 2.00000 177 -7.3320 2.00000 178 -7.2905 2.00000 179 -7.2860 2.00000 180 -7.2461 2.00000 181 -7.2182 2.00000 182 -7.2053 2.00000 183 -7.1738 2.00000 184 -7.1076 2.00000 185 -7.0803 2.00000 186 -7.0683 2.00000 187 -6.9973 2.00000 188 -6.9772 2.00000 189 -6.9322 2.00000 190 -6.9119 2.00000 191 -6.9046 2.00000 192 -6.8397 2.00000 193 -6.7639 2.00000 194 -6.7191 2.00000 195 -6.6950 2.00000 196 -6.6569 2.00000 197 -6.6220 2.00000 198 -6.5506 2.00000 199 -6.4430 2.00000 200 -6.4261 2.00000 201 -6.4185 2.00000 202 -6.3503 2.00000 203 -6.2356 2.00000 204 -6.2334 2.00000 205 -6.2119 2.00000 206 -6.1354 2.00000 207 -6.1254 2.00000 208 -6.0931 2.00000 209 -6.0812 2.00000 210 -6.0721 2.00000 211 -6.0546 2.00000 212 -6.0376 2.00000 213 -6.0295 2.00000 214 -6.0093 2.00000 215 -6.0078 2.00000 216 -5.9885 2.00000 217 -5.9650 2.00000 218 -5.9376 2.00000 219 -5.9322 2.00000 220 -5.8927 2.00000 221 -5.8873 2.00000 222 -5.8793 2.00000 223 -5.8287 2.00000 224 -5.8239 2.00000 225 -5.7973 2.00000 226 -5.7782 2.00000 227 -5.7769 2.00000 228 -5.7314 2.00000 229 -5.7154 2.00000 230 -5.6814 2.00000 231 -5.6534 2.00000 232 -5.6394 2.00000 233 -5.6284 2.00000 234 -5.5351 2.00000 235 -5.5054 2.00000 236 -5.4716 2.00000 237 -5.3970 2.00000 238 -5.3116 2.00000 239 -5.2835 2.00000 240 -5.2535 2.00000 241 -5.2021 2.00000 242 -5.1728 2.00000 243 -5.1463 2.00000 244 -5.1413 2.00000 245 -5.1284 2.00000 246 -5.0938 2.00000 247 -5.0865 2.00000 248 -5.0786 2.00000 249 -5.0535 2.00000 250 -5.0354 2.00000 251 -5.0187 2.00000 252 -5.0126 2.00000 253 -4.9858 2.00000 254 -4.9832 2.00000 255 -4.9614 2.00000 256 -4.9131 2.00000 257 -4.8808 2.00000 258 -4.8285 2.00000 259 -4.8070 2.00000 260 -4.8022 2.00000 261 -4.7850 2.00000 262 -4.7411 2.00000 263 -4.7297 2.00000 264 -4.7096 2.00000 265 -4.6826 2.00000 266 -4.5745 2.00000 267 -4.4685 2.00000 268 -4.3623 2.00000 269 -3.8826 2.00000 270 -3.7096 2.00000 271 -3.6053 2.00000 272 -3.4662 2.00000 273 -3.1268 2.00000 274 -3.0717 2.00000 275 -3.0710 2.00000 276 -3.0430 2.00000 277 -3.0263 2.00000 278 -2.9469 2.00000 279 -2.9172 2.00000 280 -2.9008 2.00000 281 -0.5700 0.00000 282 0.2143 0.00000 283 0.2514 0.00000 284 0.6990 0.00000 285 1.1232 0.00000 286 1.1676 0.00000 287 1.1946 0.00000 288 1.3502 0.00000 289 1.4582 0.00000 290 1.5521 0.00000 291 1.7153 0.00000 292 1.7511 0.00000 293 1.8105 0.00000 294 1.8523 0.00000 295 1.9650 0.00000 296 2.0342 0.00000 297 2.0803 0.00000 298 2.1779 0.00000 299 2.2282 0.00000 300 2.2450 0.00000 301 2.3368 0.00000 302 2.3794 0.00000 303 2.4342 0.00000 304 2.4669 0.00000 305 2.5722 0.00000 306 2.6311 0.00000 307 2.7009 0.00000 308 2.7774 0.00000 309 2.7914 0.00000 310 2.8047 0.00000 311 2.8481 0.00000 312 2.8648 0.00000 313 2.9031 0.00000 314 2.9634 0.00000 315 3.0464 0.00000 316 3.0571 0.00000 317 3.1343 0.00000 318 3.1596 0.00000 319 3.1733 0.00000 320 3.1975 0.00000 321 3.2838 0.00000 322 3.2858 0.00000 323 3.3354 0.00000 324 3.3757 0.00000 325 3.4220 0.00000 326 3.4255 0.00000 327 3.4976 0.00000 328 3.4991 0.00000 329 3.5589 0.00000 330 3.5608 0.00000 331 3.6150 0.00000 332 3.6632 0.00000 333 3.6640 0.00000 334 3.7116 0.00000 335 3.7256 0.00000 336 3.7467 0.00000 337 3.7873 0.00000 338 3.8181 0.00000 339 3.8697 0.00000 340 3.8899 0.00000 341 3.9247 0.00000 342 3.9307 0.00000 343 3.9920 0.00000 344 4.0127 0.00000 345 4.0283 0.00000 346 4.0491 0.00000 347 4.0508 0.00000 348 4.0890 0.00000 349 4.1171 0.00000 350 4.1286 0.00000 351 4.1785 0.00000 352 4.1825 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8109 2.00000 2 -33.3042 2.00000 3 -33.2267 2.00000 4 -33.2267 2.00000 5 -32.6366 2.00000 6 -32.5554 2.00000 7 -32.3292 2.00000 8 -32.3287 2.00000 9 -27.4995 2.00000 10 -27.4921 2.00000 11 -27.1116 2.00000 12 -27.1040 2.00000 13 -25.5495 2.00000 14 -25.5431 2.00000 15 -25.4537 2.00000 16 -25.4482 2.00000 17 -24.9965 2.00000 18 -24.9946 2.00000 19 -24.7941 2.00000 20 -24.7913 2.00000 21 -24.7561 2.00000 22 -24.7543 2.00000 23 -24.5189 2.00000 24 -24.5171 2.00000 25 -24.2320 2.00000 26 -24.1111 2.00000 27 -23.7397 2.00000 28 -23.7116 2.00000 29 -23.7114 2.00000 30 -23.6956 2.00000 31 -23.4012 2.00000 32 -23.3425 2.00000 33 -23.3267 2.00000 34 -23.3050 2.00000 35 -23.2995 2.00000 36 -23.2549 2.00000 37 -23.1902 2.00000 38 -23.1746 2.00000 39 -23.0824 2.00000 40 -23.0771 2.00000 41 -23.0325 2.00000 42 -22.9782 2.00000 43 -22.9166 2.00000 44 -22.9011 2.00000 45 -22.8551 2.00000 46 -22.7769 2.00000 47 -22.7746 2.00000 48 -22.7605 2.00000 49 -22.7572 2.00000 50 -22.4149 2.00000 51 -21.4707 2.00000 52 -21.4597 2.00000 53 -21.3855 2.00000 54 -21.3839 2.00000 55 -21.3559 2.00000 56 -21.3414 2.00000 57 -21.3274 2.00000 58 -21.3053 2.00000 59 -21.2725 2.00000 60 -21.2575 2.00000 61 -21.2397 2.00000 62 -21.2273 2.00000 63 -18.0153 2.00000 64 -17.9004 2.00000 65 -17.8321 2.00000 66 -17.7915 2.00000 67 -17.7836 2.00000 68 -17.6930 2.00000 69 -17.6819 2.00000 70 -17.3221 2.00000 71 -17.2519 2.00000 72 -17.1597 2.00000 73 -17.1484 2.00000 74 -16.8331 2.00000 75 -16.7878 2.00000 76 -16.7701 2.00000 77 -16.7437 2.00000 78 -16.7296 2.00000 79 -16.7221 2.00000 80 -16.6540 2.00000 81 -16.6529 2.00000 82 -16.5628 2.00000 83 -16.1623 2.00000 84 -16.1542 2.00000 85 -16.0917 2.00000 86 -16.0664 2.00000 87 -16.0564 2.00000 88 -16.0361 2.00000 89 -15.8902 2.00000 90 -15.8742 2.00000 91 -15.8523 2.00000 92 -15.8435 2.00000 93 -15.8329 2.00000 94 -15.8271 2.00000 95 -13.4180 2.00000 96 -13.2609 2.00000 97 -13.1889 2.00000 98 -13.1219 2.00000 99 -13.0572 2.00000 100 -12.9119 2.00000 101 -12.6541 2.00000 102 -12.5597 2.00000 103 -12.4073 2.00000 104 -12.3578 2.00000 105 -12.2375 2.00000 106 -12.2259 2.00000 107 -12.1729 2.00000 108 -12.0204 2.00000 109 -11.8684 2.00000 110 -11.8634 2.00000 111 -11.7441 2.00000 112 -11.6523 2.00000 113 -11.6192 2.00000 114 -11.5264 2.00000 115 -11.5262 2.00000 116 -11.3463 2.00000 117 -11.3221 2.00000 118 -11.1936 2.00000 119 -11.0956 2.00000 120 -11.0584 2.00000 121 -10.9266 2.00000 122 -10.8964 2.00000 123 -10.8876 2.00000 124 -10.8423 2.00000 125 -10.7982 2.00000 126 -10.7955 2.00000 127 -10.7399 2.00000 128 -10.6609 2.00000 129 -10.5887 2.00000 130 -10.5693 2.00000 131 -10.4354 2.00000 132 -10.4248 2.00000 133 -10.3766 2.00000 134 -10.1844 2.00000 135 -10.1717 2.00000 136 -10.0952 2.00000 137 -10.0945 2.00000 138 -10.0628 2.00000 139 -9.9816 2.00000 140 -9.9439 2.00000 141 -9.7131 2.00000 142 -9.6775 2.00000 143 -9.5368 2.00000 144 -9.4330 2.00000 145 -9.4022 2.00000 146 -9.3623 2.00000 147 -9.3023 2.00000 148 -9.2662 2.00000 149 -9.1188 2.00000 150 -9.0366 2.00000 151 -8.9637 2.00000 152 -8.9326 2.00000 153 -8.8797 2.00000 154 -8.6816 2.00000 155 -8.4527 2.00000 156 -8.4054 2.00000 157 -8.3790 2.00000 158 -8.2869 2.00000 159 -8.2124 2.00000 160 -8.1533 2.00000 161 -7.9911 2.00000 162 -7.9801 2.00000 163 -7.9539 2.00000 164 -7.9434 2.00000 165 -7.9137 2.00000 166 -7.8377 2.00000 167 -7.7701 2.00000 168 -7.7625 2.00000 169 -7.7286 2.00000 170 -7.6414 2.00000 171 -7.6312 2.00000 172 -7.5701 2.00000 173 -7.5026 2.00000 174 -7.4840 2.00000 175 -7.4759 2.00000 176 -7.4137 2.00000 177 -7.3961 2.00000 178 -7.2847 2.00000 179 -7.2284 2.00000 180 -7.2092 2.00000 181 -7.1786 2.00000 182 -7.1652 2.00000 183 -7.1186 2.00000 184 -7.0843 2.00000 185 -7.0672 2.00000 186 -7.0428 2.00000 187 -7.0251 2.00000 188 -6.9464 2.00000 189 -6.9428 2.00000 190 -6.8991 2.00000 191 -6.8987 2.00000 192 -6.8216 2.00000 193 -6.8170 2.00000 194 -6.7281 2.00000 195 -6.7258 2.00000 196 -6.7059 2.00000 197 -6.6643 2.00000 198 -6.5494 2.00000 199 -6.4590 2.00000 200 -6.3956 2.00000 201 -6.3444 2.00000 202 -6.3172 2.00000 203 -6.2700 2.00000 204 -6.2314 2.00000 205 -6.2008 2.00000 206 -6.1505 2.00000 207 -6.1166 2.00000 208 -6.0996 2.00000 209 -6.0639 2.00000 210 -6.0449 2.00000 211 -6.0436 2.00000 212 -6.0423 2.00000 213 -6.0254 2.00000 214 -6.0144 2.00000 215 -5.9985 2.00000 216 -5.9894 2.00000 217 -5.9743 2.00000 218 -5.9735 2.00000 219 -5.9467 2.00000 220 -5.9168 2.00000 221 -5.8755 2.00000 222 -5.8628 2.00000 223 -5.8547 2.00000 224 -5.8238 2.00000 225 -5.7961 2.00000 226 -5.7761 2.00000 227 -5.7714 2.00000 228 -5.7639 2.00000 229 -5.7327 2.00000 230 -5.6931 2.00000 231 -5.6729 2.00000 232 -5.6406 2.00000 233 -5.6023 2.00000 234 -5.4961 2.00000 235 -5.4732 2.00000 236 -5.4675 2.00000 237 -5.3831 2.00000 238 -5.3345 2.00000 239 -5.2738 2.00000 240 -5.2686 2.00000 241 -5.1796 2.00000 242 -5.1682 2.00000 243 -5.1671 2.00000 244 -5.1514 2.00000 245 -5.1480 2.00000 246 -5.1128 2.00000 247 -5.1110 2.00000 248 -5.1000 2.00000 249 -5.0777 2.00000 250 -5.0456 2.00000 251 -5.0350 2.00000 252 -5.0105 2.00000 253 -5.0023 2.00000 254 -4.9603 2.00000 255 -4.9051 2.00000 256 -4.9010 2.00000 257 -4.8876 2.00000 258 -4.8722 2.00000 259 -4.8154 2.00000 260 -4.8095 2.00000 261 -4.7915 2.00000 262 -4.7476 2.00000 263 -4.7418 2.00000 264 -4.7099 2.00000 265 -4.6892 2.00000 266 -4.5724 2.00000 267 -4.4685 2.00000 268 -4.3647 2.00000 269 -3.8273 2.00000 270 -3.6604 2.00000 271 -3.6535 2.00000 272 -3.5154 2.00000 273 -3.1302 2.00000 274 -3.0788 2.00000 275 -3.0669 2.00000 276 -3.0495 2.00000 277 -2.9997 2.00000 278 -2.9356 2.00000 279 -2.9322 2.00000 280 -2.9143 2.00000 281 -0.0799 0.00000 282 -0.0433 0.00000 283 0.5413 0.00000 284 0.7112 0.00000 285 0.7394 0.00000 286 0.8979 0.00000 287 0.9334 0.00000 288 1.2219 0.00000 289 1.6045 0.00000 290 1.7053 0.00000 291 1.7168 0.00000 292 1.7736 0.00000 293 1.8574 0.00000 294 1.8805 0.00000 295 1.9625 0.00000 296 2.0744 0.00000 297 2.1091 0.00000 298 2.1398 0.00000 299 2.2203 0.00000 300 2.3450 0.00000 301 2.3735 0.00000 302 2.4174 0.00000 303 2.5077 0.00000 304 2.5389 0.00000 305 2.5844 0.00000 306 2.6372 0.00000 307 2.6807 0.00000 308 2.6819 0.00000 309 2.7636 0.00000 310 2.7905 0.00000 311 2.8272 0.00000 312 2.8932 0.00000 313 2.9095 0.00000 314 2.9915 0.00000 315 3.0226 0.00000 316 3.0975 0.00000 317 3.1656 0.00000 318 3.1664 0.00000 319 3.2158 0.00000 320 3.2210 0.00000 321 3.2397 0.00000 322 3.2667 0.00000 323 3.2689 0.00000 324 3.3551 0.00000 325 3.3862 0.00000 326 3.4126 0.00000 327 3.4474 0.00000 328 3.4691 0.00000 329 3.5362 0.00000 330 3.5776 0.00000 331 3.6092 0.00000 332 3.6494 0.00000 333 3.6706 0.00000 334 3.7272 0.00000 335 3.7508 0.00000 336 3.7538 0.00000 337 3.7685 0.00000 338 3.8016 0.00000 339 3.8037 0.00000 340 3.8128 0.00000 341 3.8676 0.00000 342 3.9006 0.00000 343 3.9090 0.00000 344 3.9264 0.00000 345 3.9676 0.00000 346 4.0445 0.00000 347 4.0597 0.00000 348 4.0955 0.00000 349 4.1079 0.00000 350 4.1230 0.00000 351 4.1576 0.00000 352 4.1669 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.522 -1.097 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.097 -1.334 0.000 0.003 -0.002 0.000 0.003 -0.002 0.000 0.000 -18.265 0.000 -0.000 -17.966 0.000 -0.000 0.001 0.003 0.000 -18.270 0.007 0.000 -17.970 0.007 -0.001 -0.002 -0.000 0.007 -18.263 -0.000 0.007 -17.963 0.000 0.000 -17.966 0.000 -0.000 -17.664 0.000 -0.000 0.001 0.003 0.000 -17.970 0.007 0.000 -17.669 0.006 -0.001 -0.002 -0.000 0.007 -17.963 -0.000 0.006 -17.662 -0.000 -0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 0.000 0.000 0.002 0.000 0.000 0.002 0.000 0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.006 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.021 0.000 -0.047 0.022 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.197 0.000 -0.226 0.094 0.000 0.192 -0.079 0.000 0.000 -0.008 0.007 0.001 0.000 0.000 3.138 0.000 0.000 -1.128 0.000 0.000 0.057 -0.036 0.000 0.000 0.000 0.047 -0.226 0.000 2.641 0.361 0.000 -0.690 -0.290 0.000 0.000 -0.042 0.007 0.006 -0.021 0.094 0.000 0.361 3.156 0.000 -0.290 -1.126 0.000 0.000 -0.014 -0.025 -0.026 0.000 0.000 -1.128 0.000 0.000 1.129 0.000 0.000 -0.049 0.029 0.000 0.000 0.000 -0.047 0.192 0.000 -0.690 -0.290 0.000 0.748 0.221 0.000 0.000 0.033 -0.005 -0.006 0.022 -0.079 0.000 -0.290 -1.126 0.000 0.221 1.107 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.057 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.036 0.000 0.000 0.029 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.042 -0.014 0.000 0.033 0.012 0.000 0.000 0.005 -0.001 -0.000 -0.004 0.007 0.000 0.007 -0.025 0.000 -0.005 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.006 -0.026 0.000 -0.006 0.025 0.000 0.000 -0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130473 Edisp (eV): -9.53446 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127568.89870126836.52608************ 0.00000 -0.00000 703.61433 Hartree136569.22715136528.95126************ -0.00000 -0.00000 439.06690 E(xc) -2505.53073 -2509.38354 -2506.56509 0.00000 0.00000 2.12412 Local ************************254977.20148 0.00000 -0.00000 -1094.58516 n-local -683.04847 -691.70527 -680.68959 -0.00000 -0.00000 -2.80600 augment 154.27221 169.96562 156.10508 0.00000 -0.00000 -2.54414 Kinetic 10153.82132 10373.45349 10181.02667 0.00000 -0.00000 -45.32096 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.69653 -11.24562 -8.36597 -0.00000 0.00000 0.42441 ------------------------------------------------------------------------------------- Total -5.31821 -6.01259 -3.78047 0.00000 0.00000 -0.02651 in kB -2.21083 -2.49949 -1.57158 0.00000 0.00000 -0.01102 external pressure = -2.09 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.609E+02 0.391E-11 0.133E+04 0.603E+02 0.766E-13 -.133E+04 0.599E+00 0.000E+00 -.135E+01 0.583E-03 -.358E-11 -.118E-02 -.487E+02 0.342E-11 0.871E+03 0.483E+02 0.284E-12 -.868E+03 0.454E+00 0.000E+00 -.320E+01 -.398E-03 -.212E-11 -.215E-02 0.878E+02 -.645E+02 0.674E+03 -.880E+02 0.641E+02 -.672E+03 0.118E+00 0.354E+00 -.244E+01 -.148E-03 0.114E-03 -.276E-02 0.878E+02 0.645E+02 0.674E+03 -.880E+02 -.641E+02 -.672E+03 0.118E+00 -.354E+00 -.244E+01 -.148E-03 -.114E-03 -.276E-02 -.860E+02 0.218E-11 0.774E+03 0.855E+02 0.373E-13 -.773E+03 0.367E+00 0.000E+00 -.620E+00 0.127E-03 0.233E-11 -.162E-02 -.593E+02 0.207E-11 0.135E+04 0.580E+02 0.160E-13 -.134E+04 0.128E+01 0.000E+00 -.252E+01 -.121E-03 0.971E-12 -.546E-03 -.491E+01 -.466E+02 0.135E+04 0.604E+01 0.471E+02 -.135E+04 -.105E+01 -.409E+00 -.305E+01 -.320E-03 0.487E-03 -.605E-03 -.491E+01 0.466E+02 0.135E+04 0.604E+01 -.471E+02 -.135E+04 -.105E+01 0.409E+00 -.305E+01 -.320E-03 -.487E-03 -.605E-03 -.559E+01 0.213E+02 0.231E+03 0.526E+01 -.206E+02 -.230E+03 0.328E+00 -.614E+00 -.109E+01 0.102E-03 -.851E-04 -.427E-03 -.559E+01 -.213E+02 0.231E+03 0.526E+01 0.206E+02 -.230E+03 0.328E+00 0.614E+00 -.109E+01 0.102E-03 0.851E-04 -.427E-03 -.134E+02 0.645E+01 -.130E+03 0.133E+02 -.585E+01 0.132E+03 0.507E-01 -.600E+00 -.195E+01 -.262E-03 0.124E-03 0.412E-03 -.134E+02 -.645E+01 -.130E+03 0.133E+02 0.585E+01 0.132E+03 0.507E-01 0.600E+00 -.195E+01 -.262E-03 -.124E-03 0.412E-03 0.106E+02 0.216E-12 -.153E+03 -.109E+02 0.224E-12 0.155E+03 0.314E+00 0.000E+00 -.147E+01 0.368E-04 0.547E-12 0.620E-03 0.486E+01 -.624E-12 -.137E+03 -.460E+01 0.200E-12 0.138E+03 -.255E+00 0.000E+00 -.127E+01 -.900E-04 -.292E-12 0.567E-03 -.642E+00 0.182E+02 -.152E+03 0.356E+00 -.181E+02 0.154E+03 0.281E+00 -.735E-01 -.186E+01 0.170E-03 -.295E-03 0.104E-02 -.642E+00 -.182E+02 -.152E+03 0.356E+00 0.181E+02 0.154E+03 0.281E+00 0.735E-01 -.186E+01 0.170E-03 0.295E-03 0.104E-02 0.546E+01 0.269E+02 0.789E+02 -.571E+01 -.289E+02 -.748E+02 0.233E+00 0.202E+01 -.412E+01 0.918E-03 -.148E-02 0.553E-03 0.546E+01 -.269E+02 0.789E+02 -.571E+01 0.289E+02 -.748E+02 0.233E+00 -.202E+01 -.412E+01 0.918E-03 0.148E-02 0.553E-03 -.252E+01 0.126E+02 0.106E+03 0.382E+01 -.132E+02 -.106E+03 -.130E+01 0.599E+00 -.548E+00 -.195E-02 -.160E-02 -.707E-02 -.252E+01 -.126E+02 0.106E+03 0.382E+01 0.132E+02 -.106E+03 -.130E+01 -.599E+00 -.548E+00 -.195E-02 0.160E-02 -.707E-02 0.216E+02 0.429E+02 -.860E+03 -.199E+02 -.434E+02 0.867E+03 -.175E+01 0.495E+00 -.681E+01 0.199E-02 0.104E-02 0.489E-02 0.216E+02 -.429E+02 -.860E+03 -.199E+02 0.434E+02 0.867E+03 -.175E+01 -.495E+00 -.681E+01 0.199E-02 -.104E-02 0.489E-02 -.700E+01 0.155E+02 -.847E+03 0.780E+01 -.142E+02 0.855E+03 -.828E+00 -.132E+01 -.768E+01 0.290E-02 -.496E-04 -.221E-02 -.700E+01 -.155E+02 -.847E+03 0.780E+01 0.142E+02 0.855E+03 -.828E+00 0.132E+01 -.768E+01 0.290E-02 0.496E-04 -.221E-02 0.128E+02 -.106E-11 0.864E+03 -.126E+02 0.729E-13 -.864E+03 -.162E+00 0.000E+00 0.117E+00 0.870E-03 -.195E-11 -.142E-02 -.669E+02 -.398E-12 0.288E+03 0.670E+02 0.339E-12 -.287E+03 -.167E+00 0.000E+00 -.794E+00 0.836E-03 -.260E-11 -.352E-03 -.481E+02 -.544E+02 0.622E+03 0.485E+02 0.547E+02 -.621E+03 -.341E+00 -.246E+00 -.697E+00 -.995E-03 0.458E-03 -.570E-03 -.481E+02 0.544E+02 0.622E+03 0.485E+02 -.547E+02 -.621E+03 -.341E+00 0.246E+00 -.697E+00 -.995E-03 -.458E-03 -.570E-03 0.134E+02 -.224E-11 0.100E+04 -.129E+02 0.115E-13 -.100E+04 -.597E+00 0.000E+00 0.560E+00 -.645E-03 0.916E-12 0.101E-02 0.272E+02 0.874E-12 0.110E+04 -.277E+02 0.355E-14 -.110E+04 0.564E+00 0.000E+00 0.617E+00 -.116E-03 0.109E-11 0.315E-03 0.478E+02 -.348E+02 0.110E+04 -.483E+02 0.351E+02 -.110E+04 0.528E+00 -.384E+00 0.103E+01 0.504E-03 -.132E-03 -.141E-02 0.478E+02 0.348E+02 0.110E+04 -.483E+02 -.351E+02 -.110E+04 0.528E+00 0.384E+00 0.103E+01 0.504E-03 0.132E-03 -.141E-02 -.139E+03 -.145E+03 -.144E+03 0.164E+03 0.174E+03 0.162E+03 -.254E+02 -.293E+02 -.181E+02 -.667E-02 -.765E-02 -.643E-02 -.139E+03 0.145E+03 -.144E+03 0.164E+03 -.174E+03 0.162E+03 -.254E+02 0.293E+02 -.181E+02 -.667E-02 0.765E-02 -.643E-02 -.128E+03 0.247E+03 -.276E+02 0.155E+03 -.283E+03 0.334E+02 -.270E+02 0.360E+02 -.587E+01 -.622E-03 0.321E-03 0.307E-03 -.128E+03 -.247E+03 -.276E+02 0.155E+03 0.283E+03 0.334E+02 -.270E+02 -.360E+02 -.587E+01 -.622E-03 -.321E-03 0.307E-03 0.236E+03 0.616E+02 -.131E+03 -.278E+03 -.680E+02 0.147E+03 0.425E+02 0.641E+01 -.161E+02 0.173E-02 -.456E-03 0.496E-03 0.236E+03 -.616E+02 -.131E+03 -.278E+03 0.680E+02 0.147E+03 0.425E+02 -.641E+01 -.161E+02 0.173E-02 0.456E-03 0.496E-03 -.912E+02 -.199E+03 -.852E+02 0.105E+03 0.237E+03 0.968E+02 -.142E+02 -.380E+02 -.116E+02 -.251E-03 -.963E-03 0.574E-03 -.912E+02 0.199E+03 -.852E+02 0.105E+03 -.237E+03 0.968E+02 -.142E+02 0.380E+02 -.116E+02 -.251E-03 0.963E-03 0.574E-03 -.634E+02 0.216E+03 -.662E+02 0.715E+02 -.256E+03 0.779E+02 -.806E+01 0.399E+02 -.118E+02 -.188E-02 0.691E-02 -.418E-02 -.634E+02 -.216E+03 -.662E+02 0.715E+02 0.256E+03 0.779E+02 -.806E+01 -.399E+02 -.118E+02 -.188E-02 -.691E-02 -.418E-02 0.203E+03 -.328E+02 0.101E+02 -.241E+03 0.442E+02 -.310E+01 0.376E+02 -.114E+02 -.706E+01 0.668E-02 -.137E-02 -.214E-02 0.203E+03 0.328E+02 0.101E+02 -.241E+03 -.442E+02 -.310E+01 0.376E+02 0.114E+02 -.706E+01 0.668E-02 0.137E-02 -.214E-02 0.158E+02 -.200E+02 0.611E+03 -.212E+02 0.306E+02 -.644E+03 0.541E+01 -.105E+02 0.329E+02 0.103E-02 -.105E-02 -.175E-03 0.158E+02 0.200E+02 0.611E+03 -.212E+02 -.306E+02 -.644E+03 0.541E+01 0.105E+02 0.329E+02 0.103E-02 0.105E-02 -.175E-03 -.671E+02 0.186E+02 0.652E+03 0.749E+02 -.177E+02 -.693E+03 -.783E+01 -.918E+00 0.412E+02 -.341E-03 0.209E-03 0.323E-02 -.671E+02 -.186E+02 0.652E+03 0.749E+02 0.177E+02 -.693E+03 -.783E+01 0.918E+00 0.412E+02 -.341E-03 -.209E-03 0.323E-02 0.130E+03 0.949E-12 -.165E+03 -.942E+02 0.224E-12 0.181E+03 -.363E+02 0.000E+00 -.161E+02 -.232E-02 -.771E-12 0.265E-02 -.369E+02 0.456E+02 0.626E+03 0.589E+02 -.279E+02 -.632E+03 -.220E+02 -.178E+02 0.546E+01 0.535E-03 -.867E-03 -.158E-02 -.369E+02 -.456E+02 0.626E+03 0.589E+02 0.279E+02 -.632E+03 -.220E+02 0.178E+02 0.546E+01 0.535E-03 0.867E-03 -.158E-02 -.186E+03 -.113E+03 -.221E+03 0.208E+03 0.110E+03 0.258E+03 -.219E+02 0.283E+01 -.368E+02 -.163E-02 0.559E-03 0.924E-03 -.186E+03 0.113E+03 -.221E+03 0.208E+03 -.110E+03 0.258E+03 -.219E+02 -.283E+01 -.368E+02 -.163E-02 -.559E-03 0.924E-03 -.229E+02 0.156E+03 -.303E+03 -.524E+01 -.149E+03 0.329E+03 0.282E+02 -.793E+01 -.260E+02 0.149E-02 -.592E-03 0.229E-02 -.229E+02 -.156E+03 -.303E+03 -.524E+01 0.149E+03 0.329E+03 0.282E+02 0.793E+01 -.260E+02 0.149E-02 0.592E-03 0.229E-02 0.477E+02 0.672E+02 0.541E+03 -.576E+02 -.423E+02 -.557E+03 0.990E+01 -.249E+02 0.160E+02 -.218E-03 -.108E-02 -.142E-02 0.477E+02 -.672E+02 0.541E+03 -.576E+02 0.423E+02 -.557E+03 0.990E+01 0.249E+02 0.160E+02 -.218E-03 0.108E-02 -.142E-02 0.734E+02 -.250E+03 -.650E+03 -.838E+02 0.285E+03 0.639E+03 0.104E+02 -.347E+02 0.115E+02 -.114E-02 0.555E-03 0.444E-03 0.734E+02 0.250E+03 -.650E+03 -.838E+02 -.285E+03 0.639E+03 0.104E+02 0.347E+02 0.115E+02 -.114E-02 -.555E-03 0.444E-03 0.133E+03 0.287E+03 -.748E+03 -.149E+03 -.321E+03 0.742E+03 0.162E+02 0.335E+02 0.624E+01 0.131E-03 -.115E-02 0.268E-02 0.133E+03 -.287E+03 -.748E+03 -.149E+03 0.321E+03 0.742E+03 0.162E+02 -.335E+02 0.624E+01 0.131E-03 0.115E-02 0.268E-02 -.261E+03 0.207E+02 -.651E+03 0.297E+03 -.155E+02 0.638E+03 -.361E+02 -.521E+01 0.138E+02 0.226E-02 -.505E-04 0.164E-02 -.261E+03 -.207E+02 -.651E+03 0.297E+03 0.155E+02 0.638E+03 -.361E+02 0.521E+01 0.138E+02 0.226E-02 0.505E-04 0.164E-02 0.183E+03 -.198E+03 -.725E+03 -.204E+03 0.226E+03 0.716E+03 0.208E+02 -.279E+02 0.826E+01 -.650E-04 0.227E-02 0.191E-02 0.183E+03 0.198E+03 -.725E+03 -.204E+03 -.226E+03 0.716E+03 0.208E+02 0.279E+02 0.826E+01 -.650E-04 -.227E-02 0.191E-02 0.134E+03 0.221E+03 -.661E+03 -.152E+03 -.247E+03 0.650E+03 0.171E+02 0.264E+02 0.111E+02 -.710E-03 -.253E-03 0.586E-03 0.134E+03 -.221E+03 -.661E+03 -.152E+03 0.247E+03 0.650E+03 0.171E+02 -.264E+02 0.111E+02 -.710E-03 0.253E-03 0.586E-03 -.280E+03 0.531E+02 -.747E+03 0.320E+03 -.605E+02 0.742E+03 -.399E+02 0.734E+01 0.522E+01 0.403E-02 -.142E-02 0.152E-02 -.280E+03 -.531E+02 -.747E+03 0.320E+03 0.605E+02 0.742E+03 -.399E+02 -.734E+01 0.522E+01 0.403E-02 0.142E-02 0.152E-02 -.100E+01 0.479E+02 -.125E+04 0.564E+01 -.469E+02 0.131E+04 -.464E+01 -.999E+00 -.531E+02 0.553E-03 0.804E-04 0.331E-02 -.100E+01 -.479E+02 -.125E+04 0.564E+01 0.469E+02 0.131E+04 -.464E+01 0.999E+00 -.531E+02 0.553E-03 -.804E-04 0.331E-02 0.325E+02 0.212E+02 -.125E+04 -.396E+02 -.223E+02 0.130E+04 0.710E+01 0.103E+01 -.536E+02 0.423E-03 0.926E-03 -.269E-02 0.325E+02 -.212E+02 -.125E+04 -.396E+02 0.223E+02 0.130E+04 0.710E+01 -.103E+01 -.536E+02 0.423E-03 -.926E-03 -.269E-02 -.130E+03 0.505E-11 -.601E+03 0.985E+02 0.147E-11 0.582E+03 0.312E+02 0.000E+00 0.185E+02 0.916E-03 -.647E-12 -.271E-03 0.139E+03 0.108E-11 -.260E+03 -.104E+03 0.144E-11 0.269E+03 -.355E+02 0.000E+00 -.865E+01 0.919E-03 0.235E-11 0.119E-02 -.143E+03 0.411E-12 -.570E+03 0.113E+03 0.691E-13 0.560E+03 0.309E+02 0.000E+00 0.104E+02 -.135E-02 0.140E-11 0.177E-02 -.244E+01 -.661E+02 0.901E+03 -.584E+01 0.984E+02 -.906E+03 0.831E+01 -.323E+02 0.551E+01 -.384E-03 0.434E-03 -.615E-03 -.244E+01 0.661E+02 0.901E+03 -.584E+01 -.984E+02 -.906E+03 0.831E+01 0.323E+02 0.551E+01 -.384E-03 -.434E-03 -.615E-03 0.125E+03 -.128E+03 -.573E+03 -.124E+03 0.128E+03 0.535E+03 -.425E+00 0.838E+00 0.384E+02 0.149E-02 0.417E-03 0.534E-03 0.125E+03 0.128E+03 -.573E+03 -.124E+03 -.128E+03 0.535E+03 -.425E+00 -.838E+00 0.384E+02 0.149E-02 -.417E-03 0.534E-03 0.101E+03 0.168E+03 -.539E+03 -.108E+03 -.169E+03 0.503E+03 0.709E+01 0.116E+01 0.356E+02 0.614E-03 -.247E-03 0.209E-02 0.101E+03 -.168E+03 -.539E+03 -.108E+03 0.169E+03 0.503E+03 0.709E+01 -.116E+01 0.356E+02 0.614E-03 0.247E-03 0.209E-02 0.139E+02 0.438E+01 0.866E+03 0.711E+01 0.535E+01 -.842E+03 -.210E+02 -.971E+01 -.238E+02 -.306E-03 0.889E-03 -.623E-03 0.139E+02 -.438E+01 0.866E+03 0.711E+01 -.535E+01 -.842E+03 -.210E+02 0.971E+01 -.238E+02 -.306E-03 -.889E-03 -.623E-03 0.625E+02 0.666E-12 0.277E+03 -.395E+02 0.161E-12 -.245E+03 -.230E+02 0.000E+00 -.322E+02 -.203E-03 0.237E-11 -.160E-02 -.133E+03 0.118E-11 -.943E+03 0.137E+03 -.165E-13 0.903E+03 -.338E+01 0.000E+00 0.399E+02 -.543E-02 -.107E-11 0.227E-02 0.410E+02 0.752E-13 0.887E+02 -.427E+02 0.293E-13 -.970E+02 0.174E+01 0.000E+00 0.832E+01 -.240E-03 -.210E-12 -.214E-03 0.910E+02 0.241E-12 -.894E+02 -.982E+02 0.473E-13 0.939E+02 0.719E+01 0.000E+00 -.452E+01 -.908E-04 -.128E-12 0.144E-03 0.533E+02 0.103E+02 0.150E+03 -.591E+02 -.105E+02 -.153E+03 0.575E+01 0.187E+00 0.378E+01 -.507E-04 -.200E-04 -.248E-03 0.533E+02 -.103E+02 0.150E+03 -.591E+02 0.105E+02 -.153E+03 0.575E+01 -.187E+00 0.378E+01 -.507E-04 0.200E-04 -.248E-03 -.158E+01 0.536E+02 0.307E+02 0.141E+01 -.588E+02 -.255E+02 0.144E+00 0.527E+01 -.518E+01 0.807E-04 -.134E-03 -.116E-03 -.158E+01 -.536E+02 0.307E+02 0.141E+01 0.588E+02 -.255E+02 0.144E+00 -.527E+01 -.518E+01 0.807E-04 0.134E-03 -.116E-03 -.427E+02 -.740E+01 0.730E+02 0.456E+02 0.582E+01 -.806E+02 -.285E+01 0.163E+01 0.754E+01 -.123E-03 0.585E-04 -.131E-03 -.427E+02 0.740E+01 0.730E+02 0.456E+02 -.582E+01 -.806E+02 -.285E+01 -.163E+01 0.754E+01 -.123E-03 -.585E-04 -.131E-03 0.198E+02 -.449E+02 -.175E+02 -.269E+02 0.483E+02 0.169E+02 0.703E+01 -.342E+01 0.566E+00 -.577E-05 -.968E-04 0.116E-03 0.198E+02 0.449E+02 -.175E+02 -.269E+02 -.483E+02 0.169E+02 0.703E+01 0.342E+01 0.566E+00 -.577E-05 0.968E-04 0.116E-03 -.650E+02 0.265E+02 -.628E+02 0.729E+02 -.254E+02 0.644E+02 -.787E+01 -.110E+01 -.162E+01 0.101E-03 -.762E-04 0.937E-04 -.650E+02 -.265E+02 -.628E+02 0.729E+02 0.254E+02 0.644E+02 -.787E+01 0.110E+01 -.162E+01 0.101E-03 0.762E-04 0.937E-04 -.372E+01 0.525E+02 0.521E+02 0.284E+01 -.565E+02 -.593E+02 0.914E+00 0.395E+01 0.722E+01 0.117E-03 -.230E-03 -.111E-03 -.372E+01 -.525E+02 0.521E+02 0.284E+01 0.565E+02 -.593E+02 0.914E+00 -.395E+01 0.722E+01 0.117E-03 0.230E-03 -.111E-03 0.899E+01 0.885E+02 0.979E+02 -.909E+01 -.964E+02 -.992E+02 0.113E+00 0.786E+01 0.131E+01 0.160E-04 -.806E-04 -.183E-03 0.899E+01 -.885E+02 0.979E+02 -.909E+01 0.964E+02 -.992E+02 0.113E+00 -.786E+01 0.131E+01 0.160E-04 0.806E-04 -.183E-03 -.151E+02 0.298E+01 0.138E+02 0.186E+02 -.183E+01 -.776E+01 -.347E+01 -.117E+01 -.600E+01 0.595E-04 -.113E-03 -.253E-03 -.151E+02 -.298E+01 0.138E+02 0.186E+02 0.183E+01 -.776E+01 -.347E+01 0.117E+01 -.600E+01 0.595E-04 0.113E-03 -.253E-03 -.347E+02 0.116E-11 -.220E+03 0.355E+02 0.192E-12 0.228E+03 -.725E+00 0.000E+00 -.849E+01 0.573E-04 0.461E-13 0.160E-03 -.949E+02 0.126E-12 -.581E+02 0.103E+03 0.288E-12 0.546E+02 -.778E+01 0.000E+00 0.351E+01 -.173E-03 -.168E-12 0.374E-03 0.442E+02 -.726E-13 0.532E+02 -.469E+02 0.120E-12 -.608E+02 0.273E+01 0.000E+00 0.765E+01 0.997E-04 0.424E-12 -.753E-05 -.396E+02 -.302E-12 -.179E+03 0.407E+02 0.704E-14 0.186E+03 -.104E+01 0.000E+00 -.698E+01 -.263E-03 0.627E-13 0.374E-03 0.936E+02 0.258E-12 -.115E+03 -.100E+03 0.415E-12 0.120E+03 0.669E+01 0.000E+00 -.521E+01 0.141E-03 0.321E-12 0.175E-03 -.105E+03 0.354E-14 -.525E+02 0.113E+03 0.767E-14 0.487E+02 -.765E+01 0.000E+00 0.372E+01 -.109E-03 0.236E-12 0.130E-03 -.508E+02 0.218E+02 0.970E+02 0.559E+02 -.242E+02 -.932E+02 -.509E+01 0.235E+01 -.378E+01 -.997E-04 0.600E-04 -.156E-03 -.508E+02 -.218E+02 0.970E+02 0.559E+02 0.242E+02 -.932E+02 -.509E+01 -.235E+01 -.378E+01 -.997E-04 -.600E-04 -.156E-03 0.196E+02 0.487E+02 0.193E+03 -.217E+02 -.548E+02 -.197E+03 0.209E+01 0.609E+01 0.401E+01 0.199E-05 0.105E-03 -.328E-04 0.196E+02 -.487E+02 0.193E+03 -.217E+02 0.548E+02 -.197E+03 0.209E+01 -.609E+01 0.401E+01 0.199E-05 -.105E-03 -.328E-04 0.628E+02 -.186E+02 -.167E+03 -.694E+02 0.168E+02 0.172E+03 0.664E+01 0.185E+01 -.448E+01 0.166E-03 0.241E-04 0.220E-03 0.628E+02 0.186E+02 -.167E+03 -.694E+02 -.168E+02 0.172E+03 0.664E+01 -.185E+01 -.448E+01 0.166E-03 -.241E-04 0.220E-03 -.972E+01 -.460E+02 -.162E+03 0.155E+02 0.493E+02 0.166E+03 -.578E+01 -.336E+01 -.381E+01 0.156E-04 -.150E-04 0.125E-03 -.972E+01 0.460E+02 -.162E+03 0.155E+02 -.493E+02 0.166E+03 -.578E+01 0.336E+01 -.381E+01 0.156E-04 0.150E-04 0.125E-03 0.453E+02 0.163E+02 -.188E+03 -.499E+02 -.136E+02 0.194E+03 0.466E+01 -.264E+01 -.617E+01 -.123E-03 0.650E-04 0.515E-03 0.453E+02 -.163E+02 -.188E+03 -.499E+02 0.136E+02 0.194E+03 0.466E+01 0.264E+01 -.617E+01 -.123E-03 -.650E-04 0.515E-03 -.115E+02 0.503E+02 -.134E+03 0.171E+02 -.535E+02 0.137E+03 -.561E+01 0.318E+01 -.229E+01 0.104E-03 -.178E-03 0.306E-03 -.115E+02 -.503E+02 -.134E+03 0.171E+02 0.535E+02 0.137E+03 -.561E+01 -.318E+01 -.229E+01 0.104E-03 0.178E-03 0.306E-03 0.176E+02 0.692E+02 0.167E+03 -.189E+02 -.768E+02 -.169E+03 0.127E+01 0.755E+01 0.165E+01 0.256E-04 0.140E-03 -.798E-04 0.176E+02 -.692E+02 0.167E+03 -.189E+02 0.768E+02 -.169E+03 0.127E+01 -.755E+01 0.165E+01 0.256E-04 -.140E-03 -.798E-04 0.457E+02 -.372E+02 0.198E+03 -.501E+02 0.421E+02 -.203E+03 0.441E+01 -.488E+01 0.437E+01 0.885E-04 -.212E-04 -.378E-04 0.457E+02 0.372E+02 0.198E+03 -.501E+02 -.421E+02 -.203E+03 0.441E+01 0.488E+01 0.437E+01 0.885E-04 0.212E-04 -.378E-04 -.169E+02 -.120E-12 0.146E+03 0.197E+02 0.144E-13 -.153E+03 -.278E+01 0.000E+00 0.678E+01 0.814E-04 0.276E-12 -.335E-03 0.629E+02 -.690E-12 -.207E+03 -.703E+02 0.387E-14 0.211E+03 0.742E+01 0.000E+00 -.409E+01 -.841E-04 -.237E-12 0.155E-03 0.850E+02 0.365E-12 0.525E+02 -.933E+02 0.164E-13 -.531E+02 0.822E+01 0.000E+00 0.568E+00 -.531E-04 0.375E-12 -.241E-03 -.819E+02 0.131E-12 -.208E+03 0.883E+02 -.163E-14 0.213E+03 -.647E+01 0.000E+00 -.549E+01 -.797E-04 -.213E-12 0.336E-03 ----------------------------------------------------------------------------------------------- 0.644E+02 0.443E-10 0.132E+03 0.213E-12 0.204E-12 0.109E-10 -.645E+02 0.000E+00 -.132E+03 0.130E-01 0.178E-11 -.860E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.93439 8.02780 1.58027 0.001514 0.000000 -0.009521 4.45516 8.02780 4.09648 -0.003075 0.000000 0.003405 5.59186 13.19060 4.55211 0.005491 0.005872 0.000557 5.59186 2.86500 4.55211 0.005491 -0.005872 0.000557 0.03505 0.00000 4.20280 -0.006369 0.000000 -0.000430 3.42091 0.00000 1.33912 -0.002329 0.000000 0.002436 2.87719 4.95618 2.18964 -0.005205 -0.006244 -0.001288 2.87719 11.09942 2.18964 -0.005205 0.006244 -0.001288 8.88112 12.18487 3.26347 -0.010783 0.027184 0.004802 8.88112 3.87073 3.26347 -0.010783 -0.027184 0.004802 1.39482 12.18443 7.97651 -0.003544 0.002907 -0.004086 1.39482 3.87117 7.97651 -0.003544 -0.002907 -0.004086 8.39755 0.00000 8.23166 0.006012 0.000000 0.019768 3.46689 8.02780 7.98991 0.010463 0.000000 0.004534 6.15088 11.80989 8.21193 0.006854 -0.011202 0.010918 6.15088 4.24571 8.21193 0.006854 0.011202 0.010918 8.52723 13.35902 6.15502 -0.020294 0.006253 0.003127 8.52723 2.69658 6.15502 -0.020294 -0.006253 0.003127 3.78807 10.75501 5.95434 -0.016666 -0.002298 -0.012220 3.78807 5.30059 5.95434 -0.016666 0.002298 -0.012220 8.52430 13.27837 9.89699 -0.003599 0.006426 0.003349 8.52430 2.77723 9.89699 -0.003599 -0.006426 0.003349 3.55838 10.75979 9.82182 0.004567 0.012502 -0.009380 3.55838 5.29581 9.82182 0.004567 -0.012502 -0.009380 1.37389 8.02780 2.79958 0.001719 0.000000 -0.005272 7.54330 8.02780 4.89710 0.005013 0.000000 -0.006089 2.77448 14.11919 3.69221 -0.004927 -0.002495 -0.003311 2.77448 1.93641 3.69221 -0.004927 0.002495 -0.003311 6.45574 0.00000 1.98796 0.002051 0.000000 0.000608 0.41739 0.00000 1.02215 0.001138 0.000000 -0.001689 5.69361 5.70223 1.18370 0.003783 0.007318 -0.000998 5.69361 10.35337 1.18370 0.003783 -0.007318 -0.000998 4.73950 11.68275 6.60470 0.002697 -0.026950 -0.007967 4.73950 4.37285 6.60470 0.002697 0.026950 -0.007967 9.48538 12.27988 6.43912 0.001641 0.006489 -0.007425 9.48538 3.77572 6.43912 0.001641 -0.006489 -0.007425 7.18512 13.06621 6.66157 0.009988 0.000047 -0.006178 7.18512 2.98939 6.66157 0.009988 -0.000047 -0.006178 9.03636 14.68349 6.60940 0.006423 -0.005323 0.010081 9.03636 1.37211 6.60940 0.006423 0.005323 0.010081 3.98446 9.36487 6.42112 0.014261 -0.010809 0.014917 3.98446 6.69073 6.42112 0.014261 0.010809 0.014917 2.37461 11.20896 6.20447 -0.016760 0.009706 -0.003402 2.37461 4.84664 6.20447 -0.016760 -0.009706 -0.003402 8.41510 13.49055 4.62726 0.010603 -0.018940 -0.006750 8.41510 2.56505 4.62726 0.010603 0.018940 -0.006750 4.03405 10.77731 4.47431 0.009869 0.010828 -0.007496 4.03405 5.27829 4.47431 0.009869 -0.010828 -0.007496 1.51084 8.02780 7.10531 -0.021579 0.000000 -0.003470 7.79427 10.51079 3.21774 -0.018261 -0.026992 -0.012789 7.79427 5.54481 3.21774 -0.018261 0.026992 -0.012789 2.09074 14.01513 7.10196 0.007525 0.017936 0.002642 2.09074 2.04047 7.10196 0.007525 -0.017936 0.002642 7.28275 10.14319 7.48694 0.013792 -0.005439 -0.006270 7.28275 5.91241 7.48694 0.013792 0.005439 -0.006270 0.80454 10.99734 4.01010 0.026917 -0.016762 0.021370 0.80454 5.05826 4.01010 0.026917 0.016762 0.021370 2.95912 11.99283 9.17766 0.005900 0.002324 -0.001571 2.95912 4.06277 9.17766 0.005900 -0.002324 -0.001571 7.74617 12.06609 9.42573 0.006670 -0.000314 0.001553 7.74617 3.98951 9.42573 0.006670 0.000314 0.001553 0.24100 13.24457 9.19554 0.008637 -0.012797 0.017438 0.24100 2.81103 9.19554 0.008637 0.012797 0.017438 7.77446 14.50516 9.37959 -0.020429 0.019171 0.006739 7.77446 1.55044 9.37959 -0.020429 -0.019171 0.006739 2.84194 9.56850 9.15398 0.007970 -0.009137 0.006802 2.84194 6.48710 9.15398 0.007970 0.009137 0.006802 4.99277 10.71277 9.41897 -0.002940 0.005221 0.000106 4.99277 5.34283 9.41897 -0.002940 -0.005221 0.000106 8.64927 13.31605 11.33139 0.004579 0.004515 -0.031028 8.64927 2.73955 11.33139 0.004579 -0.004515 -0.031028 3.36784 10.73170 11.24556 -0.000687 -0.007542 -0.004853 3.36784 5.32390 11.24556 -0.000687 0.007542 -0.004853 5.35516 8.02780 8.73364 0.010778 0.000000 0.001114 6.51973 0.00000 7.33415 -0.007811 0.000000 -0.005966 0.74913 0.00000 8.81513 0.017316 0.000000 0.010230 0.59505 2.95672 2.00640 0.016154 -0.010620 -0.002377 0.59505 13.09888 2.00640 0.016154 0.010620 -0.002377 5.28302 13.63891 8.73890 -0.002599 0.002773 0.006122 5.28302 2.41669 8.73890 -0.002599 -0.002773 0.006122 0.41328 10.38589 8.60865 -0.003618 0.000515 0.007837 0.41328 5.66971 8.60865 -0.003618 -0.000515 0.007837 7.29983 3.10750 2.05740 0.003691 0.001846 0.001413 7.29983 12.94810 2.05740 0.003691 -0.001846 0.001413 5.35319 0.00000 4.81088 -0.003891 0.000000 0.004575 1.00906 0.00000 11.39479 -0.019809 0.000000 0.038074 1.29039 8.02780 6.16216 0.007624 0.000000 -0.021360 0.67466 8.02780 7.59997 -0.013382 0.000000 0.033708 6.94786 10.46585 2.66749 0.013886 0.002793 0.008046 6.94786 5.58975 2.66749 0.013886 -0.002793 0.008046 7.75904 9.78984 3.90744 -0.001727 0.001903 -0.007923 7.75904 6.26576 3.90744 -0.001727 -0.001903 -0.007923 2.40530 13.83042 6.19501 -0.006757 0.000011 0.001570 2.40530 2.22518 6.19501 -0.006757 -0.000011 0.001570 1.20429 14.44242 6.99426 0.000869 -0.008981 0.002892 1.20429 1.61318 6.99426 0.000869 0.008981 0.002892 8.24441 10.26515 7.65704 0.011160 0.000962 0.022066 8.24441 5.79045 7.65704 0.011160 -0.000962 0.022066 7.19797 9.68372 6.63110 -0.000091 -0.006498 -0.007133 7.19797 6.37188 6.63110 -0.000091 0.006498 -0.007133 0.79621 10.02396 3.85680 -0.004283 0.003074 -0.008256 0.79621 6.03164 3.85680 -0.004283 -0.003074 -0.008256 1.31396 11.14400 4.87426 -0.006028 0.010771 -0.006057 1.31396 4.91160 4.87426 -0.006028 -0.010771 -0.006057 5.45931 8.02780 9.69972 0.004702 0.000000 -0.029654 6.24493 8.02780 8.34978 -0.017085 0.000000 0.001650 6.17485 0.00000 6.41689 0.001658 0.000000 -0.019053 0.91444 0.00000 9.80964 -0.030382 0.000000 0.005887 5.74191 0.00000 7.91586 -0.007935 0.000000 0.017311 1.62184 0.00000 8.39605 0.006849 0.000000 -0.017926 1.35615 2.59715 2.57244 -0.013816 0.005487 -0.003305 1.35615 13.45845 2.57244 -0.013816 -0.005487 -0.003305 0.32454 2.14700 1.49037 -0.003873 0.006328 0.008404 0.32454 13.90860 1.49037 -0.003873 -0.006328 0.008404 4.50903 13.42827 9.30268 -0.016759 -0.007446 -0.007193 4.50903 2.62733 9.30268 -0.016759 0.007446 -0.007193 6.01255 14.06868 9.26008 0.013336 0.005371 -0.004288 6.01255 1.98692 9.26008 0.013336 -0.005371 -0.004288 9.47202 10.69598 9.36639 0.006659 0.002407 0.005473 9.47202 5.35962 9.36639 0.006659 -0.002407 0.005473 1.24366 9.92384 8.96852 0.008656 -0.000286 -0.001966 1.24366 6.13176 8.96852 0.008656 0.000286 -0.001966 7.12374 2.15923 1.83305 -0.005130 0.010511 -0.000278 7.12374 13.89637 1.83305 -0.005130 -0.010511 -0.000278 6.73888 3.70059 1.50146 -0.000237 -0.006813 0.006790 6.73888 12.35501 1.50146 -0.000237 0.006813 0.006790 5.70715 0.00000 3.87628 -0.005315 0.000000 0.005870 0.17177 0.00000 11.88898 0.003291 0.000000 -0.018093 4.37952 0.00000 4.72177 0.003450 0.000000 0.001146 1.73260 0.00000 12.03903 -0.031743 0.000000 -0.010244 ----------------------------------------------------------------------------------- total drift: -0.043079 0.000000 0.024394 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4620958727 eV energy without entropy= -680.4620958727 energy(sigma->0) = -680.46209587 d Force = 0.5273324E-03[ 0.388E-03, 0.667E-03] d Energy = 0.5553300E-03-0.280E-04 d Force = 0.6676398E+00[ 0.669E+00, 0.667E+00] d Ewald = 0.6676407E+00-0.928E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000555 1 .order -0.000527 -0.000667 -0.000388 (g-gl).g = 0.347E-02 g.g = 0.342E-02 gl.gl = 0.564E-02 g(Force) = 0.342E-02 g(Stress)= 0.000E+00 ortho =-0.845E-05 gamma = 0.61610 trial = 0.19519 opt step = 0.46568 (harmonic = 0.46568) maximal distance =0.00322233 next E = -680.462336 (d E = -0.00080) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3158342E-03 (-0.1995415E-01) number of electron 559.9999995 magnetization augmentation part 34.9581385 magnetization free energy = -0.670927955053E+03 energy without entropy= -0.670927955053E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4286272E-03 (-0.4995048E-03) number of electron 559.9999995 magnetization augmentation part 34.9574659 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0212 1.0212 free energy = -0.670928383680E+03 energy without entropy= -0.670928383680E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3123330E-04 (-0.1465527E-04) number of electron 559.9999995 magnetization augmentation part 34.9576394 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5221 1.0170 2.0273 free energy = -0.670928352447E+03 energy without entropy= -0.670928352447E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.4969406E-06 (-0.1140471E-04) number of electron 559.9999995 magnetization augmentation part 34.9579344 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4022 2.2198 0.9933 0.9933 free energy = -0.670928351950E+03 energy without entropy= -0.670928351950E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2522182E-05 (-0.2823417E-05) number of electron 559.9999995 magnetization augmentation part 34.9579344 magnetization free energy = -0.670928349428E+03 energy without entropy= -0.670928349428E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1105 2 -39.8265 3 -39.5846 4 -39.5846 5 -39.9201 6 -40.5888 7 -40.5049 8 -40.5049 9 -44.2096 10 -44.2096 11 -42.3822 12 -42.3822 13 -42.3368 14 -42.3749 15 -42.3129 16 -42.3129 17 -99.0711 18 -99.0711 19 -98.7400 20 -98.7400 21 -97.1079 22 -97.1079 23 -97.1936 24 -97.1936 25 -98.1927 26 -98.3769 27 -98.1979 28 -98.1979 29 -98.1002 30 -97.5109 31 -98.1446 32 -98.1446 33 -78.2818 34 -78.2818 35 -78.5268 36 -78.5268 37 -78.5097 38 -78.5097 39 -78.6849 40 -78.6849 41 -78.2874 42 -78.2874 43 -78.4233 44 -78.4233 45 -78.9688 46 -78.9688 47 -78.2712 48 -78.2712 49 -79.3871 50 -80.3094 51 -80.3094 52 -78.9174 53 -78.9174 54 -79.0302 55 -79.0302 56 -80.0011 57 -80.0011 58 -76.9924 59 -76.9924 60 -76.8850 61 -76.8850 62 -76.8306 63 -76.8306 64 -76.9898 65 -76.9898 66 -77.1798 67 -77.1798 68 -76.9100 69 -76.9100 70 -76.2001 71 -76.2001 72 -76.2671 73 -76.2671 74 -78.5339 75 -78.6396 76 -77.9832 77 -80.2158 78 -80.2158 79 -78.1553 80 -78.1553 81 -78.5217 82 -78.5217 83 -80.3566 84 -80.3566 85 -79.5582 86 -77.9559 87 -43.4500 88 -43.2158 89 -43.3170 90 -43.3170 91 -43.5519 92 -43.5519 93 -42.7837 94 -42.7837 95 -42.4218 96 -42.4218 97 -42.4516 98 -42.4516 99 -42.9095 100 -42.9095 101 -43.6470 102 -43.6470 103 -42.6614 104 -42.6614 105 -42.3557 106 -42.4964 107 -42.3550 108 -40.8687 109 -42.5782 110 -42.2777 111 -43.2245 112 -43.2245 113 -43.4036 114 -43.4036 115 -41.7579 116 -41.7579 117 -41.4330 118 -41.4330 119 -42.1314 120 -42.1314 121 -41.3624 122 -41.3624 123 -43.6707 124 -43.6707 125 -43.7895 126 -43.7895 127 -42.8968 128 -41.7462 129 -43.4326 130 -42.0355 E-fermi : -2.6582 XC(G=0): -3.8674 alpha+bet : -3.0568 Fermi energy: -2.6581823656 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8112 2.00000 2 -33.3037 2.00000 3 -33.2274 2.00000 4 -33.2273 2.00000 5 -32.6362 2.00000 6 -32.5543 2.00000 7 -32.3274 2.00000 8 -32.3270 2.00000 9 -27.4993 2.00000 10 -27.4920 2.00000 11 -27.1155 2.00000 12 -27.1080 2.00000 13 -25.5494 2.00000 14 -25.5430 2.00000 15 -25.4502 2.00000 16 -25.4447 2.00000 17 -24.9967 2.00000 18 -24.9948 2.00000 19 -24.7938 2.00000 20 -24.7910 2.00000 21 -24.7563 2.00000 22 -24.7545 2.00000 23 -24.5200 2.00000 24 -24.5183 2.00000 25 -24.2299 2.00000 26 -24.1092 2.00000 27 -23.7389 2.00000 28 -23.7104 2.00000 29 -23.7047 2.00000 30 -23.6896 2.00000 31 -23.4011 2.00000 32 -23.3419 2.00000 33 -23.3283 2.00000 34 -23.3038 2.00000 35 -23.3002 2.00000 36 -23.2580 2.00000 37 -23.1899 2.00000 38 -23.1741 2.00000 39 -23.0832 2.00000 40 -23.0768 2.00000 41 -23.0306 2.00000 42 -22.9736 2.00000 43 -22.9126 2.00000 44 -22.8996 2.00000 45 -22.8557 2.00000 46 -22.7815 2.00000 47 -22.7767 2.00000 48 -22.7618 2.00000 49 -22.7561 2.00000 50 -22.4164 2.00000 51 -21.4753 2.00000 52 -21.4641 2.00000 53 -21.3939 2.00000 54 -21.3894 2.00000 55 -21.3515 2.00000 56 -21.3389 2.00000 57 -21.3152 2.00000 58 -21.2970 2.00000 59 -21.2668 2.00000 60 -21.2502 2.00000 61 -21.2446 2.00000 62 -21.2310 2.00000 63 -18.0112 2.00000 64 -17.8993 2.00000 65 -17.8308 2.00000 66 -17.7986 2.00000 67 -17.7834 2.00000 68 -17.6871 2.00000 69 -17.6698 2.00000 70 -17.3230 2.00000 71 -17.2525 2.00000 72 -17.1796 2.00000 73 -17.1612 2.00000 74 -16.8327 2.00000 75 -16.7879 2.00000 76 -16.7707 2.00000 77 -16.7448 2.00000 78 -16.7299 2.00000 79 -16.7209 2.00000 80 -16.6558 2.00000 81 -16.6541 2.00000 82 -16.5417 2.00000 83 -16.1630 2.00000 84 -16.1530 2.00000 85 -16.0904 2.00000 86 -16.0645 2.00000 87 -16.0546 2.00000 88 -16.0353 2.00000 89 -15.8893 2.00000 90 -15.8722 2.00000 91 -15.8506 2.00000 92 -15.8435 2.00000 93 -15.8307 2.00000 94 -15.8254 2.00000 95 -13.4660 2.00000 96 -13.3103 2.00000 97 -13.1999 2.00000 98 -13.1163 2.00000 99 -12.9940 2.00000 100 -12.8245 2.00000 101 -12.6581 2.00000 102 -12.5605 2.00000 103 -12.4101 2.00000 104 -12.3598 2.00000 105 -12.2374 2.00000 106 -12.2264 2.00000 107 -12.1713 2.00000 108 -12.0201 2.00000 109 -11.8433 2.00000 110 -11.8317 2.00000 111 -11.7261 2.00000 112 -11.6569 2.00000 113 -11.6515 2.00000 114 -11.5974 2.00000 115 -11.5406 2.00000 116 -11.3508 2.00000 117 -11.3139 2.00000 118 -11.1713 2.00000 119 -11.0861 2.00000 120 -11.0200 2.00000 121 -10.9564 2.00000 122 -10.9459 2.00000 123 -10.8834 2.00000 124 -10.8396 2.00000 125 -10.7501 2.00000 126 -10.7448 2.00000 127 -10.7003 2.00000 128 -10.6528 2.00000 129 -10.5973 2.00000 130 -10.5906 2.00000 131 -10.4947 2.00000 132 -10.4109 2.00000 133 -10.3998 2.00000 134 -10.2166 2.00000 135 -10.1793 2.00000 136 -10.0988 2.00000 137 -10.0840 2.00000 138 -10.0587 2.00000 139 -9.9673 2.00000 140 -9.9466 2.00000 141 -9.6928 2.00000 142 -9.6544 2.00000 143 -9.5246 2.00000 144 -9.4282 2.00000 145 -9.3643 2.00000 146 -9.3635 2.00000 147 -9.3560 2.00000 148 -9.2691 2.00000 149 -9.2271 2.00000 150 -8.9711 2.00000 151 -8.9574 2.00000 152 -8.8944 2.00000 153 -8.8803 2.00000 154 -8.7066 2.00000 155 -8.4076 2.00000 156 -8.3664 2.00000 157 -8.3537 2.00000 158 -8.3124 2.00000 159 -8.2183 2.00000 160 -8.1568 2.00000 161 -8.0394 2.00000 162 -8.0026 2.00000 163 -7.9642 2.00000 164 -7.8902 2.00000 165 -7.8856 2.00000 166 -7.8358 2.00000 167 -7.8039 2.00000 168 -7.7696 2.00000 169 -7.7331 2.00000 170 -7.6563 2.00000 171 -7.6508 2.00000 172 -7.5817 2.00000 173 -7.5039 2.00000 174 -7.4559 2.00000 175 -7.4493 2.00000 176 -7.3371 2.00000 177 -7.3312 2.00000 178 -7.2899 2.00000 179 -7.2851 2.00000 180 -7.2456 2.00000 181 -7.2179 2.00000 182 -7.2047 2.00000 183 -7.1735 2.00000 184 -7.1070 2.00000 185 -7.0788 2.00000 186 -7.0681 2.00000 187 -6.9970 2.00000 188 -6.9764 2.00000 189 -6.9308 2.00000 190 -6.9101 2.00000 191 -6.9043 2.00000 192 -6.8390 2.00000 193 -6.7632 2.00000 194 -6.7174 2.00000 195 -6.6936 2.00000 196 -6.6556 2.00000 197 -6.6212 2.00000 198 -6.5502 2.00000 199 -6.4419 2.00000 200 -6.4251 2.00000 201 -6.4174 2.00000 202 -6.3495 2.00000 203 -6.2345 2.00000 204 -6.2326 2.00000 205 -6.2111 2.00000 206 -6.1345 2.00000 207 -6.1244 2.00000 208 -6.0922 2.00000 209 -6.0800 2.00000 210 -6.0713 2.00000 211 -6.0539 2.00000 212 -6.0374 2.00000 213 -6.0287 2.00000 214 -6.0080 2.00000 215 -6.0064 2.00000 216 -5.9881 2.00000 217 -5.9648 2.00000 218 -5.9365 2.00000 219 -5.9319 2.00000 220 -5.8919 2.00000 221 -5.8865 2.00000 222 -5.8777 2.00000 223 -5.8275 2.00000 224 -5.8237 2.00000 225 -5.7967 2.00000 226 -5.7773 2.00000 227 -5.7766 2.00000 228 -5.7293 2.00000 229 -5.7150 2.00000 230 -5.6799 2.00000 231 -5.6517 2.00000 232 -5.6381 2.00000 233 -5.6261 2.00000 234 -5.5333 2.00000 235 -5.5042 2.00000 236 -5.4713 2.00000 237 -5.3961 2.00000 238 -5.3105 2.00000 239 -5.2828 2.00000 240 -5.2519 2.00000 241 -5.2016 2.00000 242 -5.1722 2.00000 243 -5.1453 2.00000 244 -5.1409 2.00000 245 -5.1268 2.00000 246 -5.0943 2.00000 247 -5.0865 2.00000 248 -5.0788 2.00000 249 -5.0536 2.00000 250 -5.0353 2.00000 251 -5.0184 2.00000 252 -5.0116 2.00000 253 -4.9859 2.00000 254 -4.9830 2.00000 255 -4.9598 2.00000 256 -4.9131 2.00000 257 -4.8785 2.00000 258 -4.8272 2.00000 259 -4.8062 2.00000 260 -4.7987 2.00000 261 -4.7845 2.00000 262 -4.7369 2.00000 263 -4.7302 2.00000 264 -4.7060 2.00000 265 -4.6796 2.00000 266 -4.5729 2.00000 267 -4.4673 2.00000 268 -4.3622 2.00000 269 -3.8826 2.00000 270 -3.7096 2.00000 271 -3.6039 2.00000 272 -3.4648 2.00000 273 -3.1272 2.00000 274 -3.0726 2.00000 275 -3.0718 2.00000 276 -3.0433 2.00000 277 -3.0304 2.00000 278 -2.9505 2.00000 279 -2.9201 2.00000 280 -2.9036 2.00000 281 -0.5697 0.00000 282 0.2145 0.00000 283 0.2515 0.00000 284 0.6996 0.00000 285 1.1237 0.00000 286 1.1677 0.00000 287 1.1949 0.00000 288 1.3507 0.00000 289 1.4589 0.00000 290 1.5529 0.00000 291 1.7166 0.00000 292 1.7518 0.00000 293 1.8115 0.00000 294 1.8528 0.00000 295 1.9658 0.00000 296 2.0352 0.00000 297 2.0813 0.00000 298 2.1791 0.00000 299 2.2292 0.00000 300 2.2466 0.00000 301 2.3377 0.00000 302 2.3801 0.00000 303 2.4358 0.00000 304 2.4696 0.00000 305 2.5754 0.00000 306 2.6319 0.00000 307 2.7039 0.00000 308 2.7788 0.00000 309 2.7917 0.00000 310 2.8067 0.00000 311 2.8498 0.00000 312 2.8686 0.00000 313 2.9083 0.00000 314 2.9651 0.00000 315 3.0479 0.00000 316 3.0639 0.00000 317 3.1355 0.00000 318 3.1614 0.00000 319 3.1772 0.00000 320 3.2008 0.00000 321 3.2849 0.00000 322 3.2881 0.00000 323 3.3377 0.00000 324 3.3784 0.00000 325 3.4273 0.00000 326 3.4290 0.00000 327 3.4993 0.00000 328 3.5031 0.00000 329 3.5619 0.00000 330 3.5622 0.00000 331 3.6174 0.00000 332 3.6647 0.00000 333 3.6653 0.00000 334 3.7131 0.00000 335 3.7280 0.00000 336 3.7512 0.00000 337 3.7896 0.00000 338 3.8216 0.00000 339 3.8713 0.00000 340 3.8915 0.00000 341 3.9262 0.00000 342 3.9334 0.00000 343 3.9931 0.00000 344 4.0150 0.00000 345 4.0314 0.00000 346 4.0503 0.00000 347 4.0517 0.00000 348 4.0902 0.00000 349 4.1193 0.00000 350 4.1332 0.00000 351 4.1793 0.00000 352 4.1841 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8112 2.00000 2 -33.3037 2.00000 3 -33.2274 2.00000 4 -33.2273 2.00000 5 -32.6362 2.00000 6 -32.5543 2.00000 7 -32.3274 2.00000 8 -32.3270 2.00000 9 -27.4992 2.00000 10 -27.4919 2.00000 11 -27.1156 2.00000 12 -27.1081 2.00000 13 -25.5486 2.00000 14 -25.5422 2.00000 15 -25.4510 2.00000 16 -25.4455 2.00000 17 -24.9968 2.00000 18 -24.9949 2.00000 19 -24.7938 2.00000 20 -24.7910 2.00000 21 -24.7564 2.00000 22 -24.7546 2.00000 23 -24.5196 2.00000 24 -24.5179 2.00000 25 -24.2299 2.00000 26 -24.1092 2.00000 27 -23.7379 2.00000 28 -23.7094 2.00000 29 -23.7073 2.00000 30 -23.6918 2.00000 31 -23.4005 2.00000 32 -23.3407 2.00000 33 -23.3256 2.00000 34 -23.3046 2.00000 35 -23.2991 2.00000 36 -23.2579 2.00000 37 -23.1901 2.00000 38 -23.1744 2.00000 39 -23.0808 2.00000 40 -23.0755 2.00000 41 -23.0304 2.00000 42 -22.9746 2.00000 43 -22.9153 2.00000 44 -22.9015 2.00000 45 -22.8556 2.00000 46 -22.7809 2.00000 47 -22.7760 2.00000 48 -22.7627 2.00000 49 -22.7569 2.00000 50 -22.4164 2.00000 51 -21.4721 2.00000 52 -21.4611 2.00000 53 -21.3824 2.00000 54 -21.3812 2.00000 55 -21.3547 2.00000 56 -21.3405 2.00000 57 -21.3248 2.00000 58 -21.3038 2.00000 59 -21.2673 2.00000 60 -21.2521 2.00000 61 -21.2461 2.00000 62 -21.2320 2.00000 63 -18.0147 2.00000 64 -17.8994 2.00000 65 -17.8310 2.00000 66 -17.7915 2.00000 67 -17.7837 2.00000 68 -17.6927 2.00000 69 -17.6815 2.00000 70 -17.3225 2.00000 71 -17.2522 2.00000 72 -17.1600 2.00000 73 -17.1480 2.00000 74 -16.8327 2.00000 75 -16.7876 2.00000 76 -16.7707 2.00000 77 -16.7441 2.00000 78 -16.7301 2.00000 79 -16.7225 2.00000 80 -16.6546 2.00000 81 -16.6535 2.00000 82 -16.5623 2.00000 83 -16.1619 2.00000 84 -16.1537 2.00000 85 -16.0905 2.00000 86 -16.0660 2.00000 87 -16.0553 2.00000 88 -16.0352 2.00000 89 -15.8885 2.00000 90 -15.8726 2.00000 91 -15.8505 2.00000 92 -15.8417 2.00000 93 -15.8313 2.00000 94 -15.8255 2.00000 95 -13.4171 2.00000 96 -13.2606 2.00000 97 -13.1893 2.00000 98 -13.1201 2.00000 99 -13.0543 2.00000 100 -12.9076 2.00000 101 -12.6545 2.00000 102 -12.5603 2.00000 103 -12.4069 2.00000 104 -12.3577 2.00000 105 -12.2380 2.00000 106 -12.2256 2.00000 107 -12.1718 2.00000 108 -12.0180 2.00000 109 -11.8659 2.00000 110 -11.8610 2.00000 111 -11.7436 2.00000 112 -11.6512 2.00000 113 -11.6186 2.00000 114 -11.5248 2.00000 115 -11.5243 2.00000 116 -11.3442 2.00000 117 -11.3220 2.00000 118 -11.1959 2.00000 119 -11.0950 2.00000 120 -11.0577 2.00000 121 -10.9255 2.00000 122 -10.8951 2.00000 123 -10.8859 2.00000 124 -10.8406 2.00000 125 -10.7969 2.00000 126 -10.7938 2.00000 127 -10.7389 2.00000 128 -10.6595 2.00000 129 -10.5877 2.00000 130 -10.5681 2.00000 131 -10.4342 2.00000 132 -10.4261 2.00000 133 -10.3757 2.00000 134 -10.1822 2.00000 135 -10.1700 2.00000 136 -10.0931 2.00000 137 -10.0923 2.00000 138 -10.0619 2.00000 139 -9.9809 2.00000 140 -9.9417 2.00000 141 -9.7127 2.00000 142 -9.6771 2.00000 143 -9.5359 2.00000 144 -9.4321 2.00000 145 -9.4011 2.00000 146 -9.3615 2.00000 147 -9.3013 2.00000 148 -9.2653 2.00000 149 -9.1178 2.00000 150 -9.0353 2.00000 151 -8.9628 2.00000 152 -8.9317 2.00000 153 -8.8789 2.00000 154 -8.6804 2.00000 155 -8.4518 2.00000 156 -8.4042 2.00000 157 -8.3776 2.00000 158 -8.2867 2.00000 159 -8.2109 2.00000 160 -8.1517 2.00000 161 -7.9896 2.00000 162 -7.9787 2.00000 163 -7.9530 2.00000 164 -7.9426 2.00000 165 -7.9129 2.00000 166 -7.8370 2.00000 167 -7.7697 2.00000 168 -7.7623 2.00000 169 -7.7281 2.00000 170 -7.6404 2.00000 171 -7.6305 2.00000 172 -7.5695 2.00000 173 -7.5016 2.00000 174 -7.4833 2.00000 175 -7.4749 2.00000 176 -7.4131 2.00000 177 -7.3953 2.00000 178 -7.2843 2.00000 179 -7.2281 2.00000 180 -7.2090 2.00000 181 -7.1780 2.00000 182 -7.1648 2.00000 183 -7.1182 2.00000 184 -7.0843 2.00000 185 -7.0665 2.00000 186 -7.0423 2.00000 187 -7.0246 2.00000 188 -6.9448 2.00000 189 -6.9410 2.00000 190 -6.8982 2.00000 191 -6.8975 2.00000 192 -6.8207 2.00000 193 -6.8162 2.00000 194 -6.7272 2.00000 195 -6.7249 2.00000 196 -6.7046 2.00000 197 -6.6632 2.00000 198 -6.5486 2.00000 199 -6.4581 2.00000 200 -6.3946 2.00000 201 -6.3435 2.00000 202 -6.3167 2.00000 203 -6.2690 2.00000 204 -6.2306 2.00000 205 -6.2000 2.00000 206 -6.1488 2.00000 207 -6.1154 2.00000 208 -6.0991 2.00000 209 -6.0636 2.00000 210 -6.0447 2.00000 211 -6.0420 2.00000 212 -6.0417 2.00000 213 -6.0246 2.00000 214 -6.0140 2.00000 215 -5.9976 2.00000 216 -5.9882 2.00000 217 -5.9735 2.00000 218 -5.9728 2.00000 219 -5.9463 2.00000 220 -5.9159 2.00000 221 -5.8737 2.00000 222 -5.8613 2.00000 223 -5.8540 2.00000 224 -5.8236 2.00000 225 -5.7955 2.00000 226 -5.7755 2.00000 227 -5.7709 2.00000 228 -5.7619 2.00000 229 -5.7325 2.00000 230 -5.6911 2.00000 231 -5.6707 2.00000 232 -5.6393 2.00000 233 -5.6012 2.00000 234 -5.4950 2.00000 235 -5.4719 2.00000 236 -5.4672 2.00000 237 -5.3821 2.00000 238 -5.3336 2.00000 239 -5.2721 2.00000 240 -5.2677 2.00000 241 -5.1789 2.00000 242 -5.1676 2.00000 243 -5.1663 2.00000 244 -5.1506 2.00000 245 -5.1469 2.00000 246 -5.1128 2.00000 247 -5.1116 2.00000 248 -5.1002 2.00000 249 -5.0769 2.00000 250 -5.0459 2.00000 251 -5.0345 2.00000 252 -5.0090 2.00000 253 -5.0022 2.00000 254 -4.9599 2.00000 255 -4.9045 2.00000 256 -4.9009 2.00000 257 -4.8853 2.00000 258 -4.8728 2.00000 259 -4.8166 2.00000 260 -4.8066 2.00000 261 -4.7882 2.00000 262 -4.7468 2.00000 263 -4.7371 2.00000 264 -4.7062 2.00000 265 -4.6869 2.00000 266 -4.5707 2.00000 267 -4.4672 2.00000 268 -4.3646 2.00000 269 -3.8275 2.00000 270 -3.6607 2.00000 271 -3.6519 2.00000 272 -3.5137 2.00000 273 -3.1307 2.00000 274 -3.0806 2.00000 275 -3.0676 2.00000 276 -3.0500 2.00000 277 -3.0022 2.00000 278 -2.9390 2.00000 279 -2.9354 2.00000 280 -2.9174 2.00000 281 -0.0800 0.00000 282 -0.0430 0.00000 283 0.5412 0.00000 284 0.7115 0.00000 285 0.7396 0.00000 286 0.8983 0.00000 287 0.9335 0.00000 288 1.2230 0.00000 289 1.6055 0.00000 290 1.7058 0.00000 291 1.7171 0.00000 292 1.7746 0.00000 293 1.8584 0.00000 294 1.8808 0.00000 295 1.9641 0.00000 296 2.0762 0.00000 297 2.1100 0.00000 298 2.1408 0.00000 299 2.2215 0.00000 300 2.3473 0.00000 301 2.3742 0.00000 302 2.4187 0.00000 303 2.5092 0.00000 304 2.5399 0.00000 305 2.5853 0.00000 306 2.6381 0.00000 307 2.6823 0.00000 308 2.6834 0.00000 309 2.7662 0.00000 310 2.7932 0.00000 311 2.8296 0.00000 312 2.8968 0.00000 313 2.9110 0.00000 314 2.9958 0.00000 315 3.0231 0.00000 316 3.1027 0.00000 317 3.1677 0.00000 318 3.1730 0.00000 319 3.2174 0.00000 320 3.2271 0.00000 321 3.2412 0.00000 322 3.2687 0.00000 323 3.2715 0.00000 324 3.3582 0.00000 325 3.3909 0.00000 326 3.4165 0.00000 327 3.4542 0.00000 328 3.4718 0.00000 329 3.5388 0.00000 330 3.5850 0.00000 331 3.6114 0.00000 332 3.6510 0.00000 333 3.6723 0.00000 334 3.7312 0.00000 335 3.7531 0.00000 336 3.7588 0.00000 337 3.7692 0.00000 338 3.8042 0.00000 339 3.8072 0.00000 340 3.8210 0.00000 341 3.8688 0.00000 342 3.8979 0.00000 343 3.9136 0.00000 344 3.9291 0.00000 345 3.9710 0.00000 346 4.0476 0.00000 347 4.0625 0.00000 348 4.1016 0.00000 349 4.1111 0.00000 350 4.1263 0.00000 351 4.1611 0.00000 352 4.1698 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.522 -1.097 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.097 -1.334 0.000 0.003 -0.002 0.000 0.003 -0.002 0.000 0.000 -18.265 0.000 -0.000 -17.966 0.000 -0.000 0.001 0.003 0.000 -18.270 0.007 0.000 -17.970 0.007 -0.001 -0.002 -0.000 0.007 -18.263 -0.000 0.007 -17.963 0.000 0.000 -17.966 0.000 -0.000 -17.664 0.000 -0.000 0.001 0.003 0.000 -17.970 0.007 0.000 -17.669 0.006 -0.001 -0.002 -0.000 0.007 -17.963 -0.000 0.006 -17.662 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 0.000 0.000 0.002 0.000 -0.000 0.002 0.000 -0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.006 0.001 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.021 0.000 -0.047 0.022 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.197 0.000 -0.226 0.093 0.000 0.192 -0.079 0.000 0.000 -0.008 0.007 0.001 0.000 0.000 3.138 0.000 0.000 -1.128 0.000 0.000 0.057 -0.036 0.000 0.000 0.000 0.047 -0.226 0.000 2.640 0.361 0.000 -0.690 -0.290 0.000 0.000 -0.042 0.007 0.007 -0.021 0.093 0.000 0.361 3.156 0.000 -0.290 -1.126 0.000 0.000 -0.014 -0.025 -0.026 0.000 0.000 -1.128 0.000 0.000 1.129 0.000 0.000 -0.049 0.029 0.000 0.000 0.000 -0.047 0.192 0.000 -0.690 -0.290 0.000 0.748 0.221 0.000 0.000 0.033 -0.005 -0.006 0.022 -0.079 0.000 -0.290 -1.126 0.000 0.221 1.107 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.057 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.036 0.000 0.000 0.029 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.042 -0.014 0.000 0.033 0.012 0.000 0.000 0.005 -0.001 -0.000 -0.004 0.007 0.000 0.007 -0.025 0.000 -0.005 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.007 -0.026 0.000 -0.006 0.025 0.000 0.000 -0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130481 Edisp (eV): -9.53414 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127566.45043126835.35929************ 0.00000 -0.00000 703.06165 Hartree136568.12914136528.75726************ -0.00000 -0.00000 438.85359 E(xc) -2505.55100 -2509.40518 -2506.58602 0.00000 0.00000 2.12329 Local ************************254973.81676 0.00000 0.00000 -1093.81059 n-local -683.07623 -691.74389 -680.64823 0.00000 0.00000 -2.82245 augment 154.28025 169.96829 156.11166 0.00000 -0.00000 -2.54423 Kinetic 10153.99364 10373.61641 10181.01883 -0.00000 0.00000 -45.28441 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.69682 -11.24467 -8.36668 -0.00000 0.00000 0.42388 ------------------------------------------------------------------------------------- Total -5.33798 -6.00255 -3.54882 0.00000 0.00000 0.00072 in kB -2.21905 -2.49532 -1.47528 0.00000 0.00000 0.00030 external pressure = -2.06 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.609E+02 -.164E-11 0.133E+04 0.603E+02 0.119E-12 -.133E+04 0.599E+00 0.000E+00 -.134E+01 0.113E-02 -.246E-11 -.216E-02 -.488E+02 -.232E-11 0.871E+03 0.483E+02 0.351E-12 -.868E+03 0.456E+00 0.000E+00 -.320E+01 0.467E-03 -.109E-11 -.284E-02 0.877E+02 -.646E+02 0.674E+03 -.879E+02 0.642E+02 -.671E+03 0.120E+00 0.357E+00 -.244E+01 0.657E-03 0.183E-02 -.790E-03 0.877E+02 0.646E+02 0.674E+03 -.879E+02 -.642E+02 -.671E+03 0.120E+00 -.357E+00 -.244E+01 0.657E-03 -.183E-02 -.790E-03 -.859E+02 -.350E-11 0.774E+03 0.855E+02 -.124E-12 -.773E+03 0.366E+00 0.000E+00 -.621E+00 -.955E-03 0.317E-12 -.792E-03 -.593E+02 -.220E-11 0.135E+04 0.580E+02 -.808E-13 -.134E+04 0.128E+01 0.000E+00 -.253E+01 -.209E-03 0.112E-11 -.107E-02 -.490E+01 -.466E+02 0.135E+04 0.604E+01 0.470E+02 -.135E+04 -.105E+01 -.409E+00 -.305E+01 -.136E-02 0.115E-04 -.366E-02 -.490E+01 0.466E+02 0.135E+04 0.604E+01 -.470E+02 -.135E+04 -.105E+01 0.409E+00 -.305E+01 -.136E-02 -.115E-04 -.366E-02 -.558E+01 0.213E+02 0.231E+03 0.525E+01 -.206E+02 -.230E+03 0.328E+00 -.619E+00 -.109E+01 0.727E-04 0.121E-04 -.422E-03 -.558E+01 -.213E+02 0.231E+03 0.525E+01 0.206E+02 -.230E+03 0.328E+00 0.619E+00 -.109E+01 0.727E-04 -.121E-04 -.422E-03 -.134E+02 0.647E+01 -.130E+03 0.133E+02 -.586E+01 0.132E+03 0.528E-01 -.601E+00 -.195E+01 -.348E-03 -.288E-04 0.700E-03 -.134E+02 -.647E+01 -.130E+03 0.133E+02 0.586E+01 0.132E+03 0.528E-01 0.601E+00 -.195E+01 -.348E-03 0.288E-04 0.700E-03 0.106E+02 0.211E-12 -.153E+03 -.109E+02 0.131E-11 0.155E+03 0.321E+00 0.000E+00 -.147E+01 0.303E-04 -.646E-13 0.699E-03 0.485E+01 -.321E-12 -.137E+03 -.459E+01 0.281E-12 0.138E+03 -.254E+00 0.000E+00 -.127E+01 -.311E-03 0.111E-12 0.771E-03 -.622E+00 0.182E+02 -.152E+03 0.339E+00 -.181E+02 0.154E+03 0.278E+00 -.749E-01 -.186E+01 0.322E-03 0.723E-04 0.691E-03 -.622E+00 -.182E+02 -.152E+03 0.339E+00 0.181E+02 0.154E+03 0.278E+00 0.749E-01 -.186E+01 0.322E-03 -.723E-04 0.691E-03 0.552E+01 0.268E+02 0.789E+02 -.576E+01 -.288E+02 -.748E+02 0.223E+00 0.203E+01 -.412E+01 0.548E-03 -.294E-03 0.799E-03 0.552E+01 -.268E+02 0.789E+02 -.576E+01 0.288E+02 -.748E+02 0.223E+00 -.203E+01 -.412E+01 0.548E-03 0.294E-03 0.799E-03 -.240E+01 0.127E+02 0.106E+03 0.372E+01 -.133E+02 -.106E+03 -.131E+01 0.598E+00 -.533E+00 -.772E-03 -.788E-04 -.547E-03 -.240E+01 -.127E+02 0.106E+03 0.372E+01 0.133E+02 -.106E+03 -.131E+01 -.598E+00 -.533E+00 -.772E-03 0.788E-04 -.547E-03 0.216E+02 0.428E+02 -.860E+03 -.199E+02 -.433E+02 0.867E+03 -.175E+01 0.502E+00 -.689E+01 0.101E-02 0.160E-03 0.400E-02 0.216E+02 -.428E+02 -.860E+03 -.199E+02 0.433E+02 0.867E+03 -.175E+01 -.502E+00 -.689E+01 0.101E-02 -.160E-03 0.400E-02 -.699E+01 0.155E+02 -.847E+03 0.779E+01 -.142E+02 0.855E+03 -.836E+00 -.132E+01 -.769E+01 -.816E-03 -.315E-03 0.258E-02 -.699E+01 -.155E+02 -.847E+03 0.779E+01 0.142E+02 0.855E+03 -.836E+00 0.132E+01 -.769E+01 -.816E-03 0.315E-03 0.258E-02 0.128E+02 0.264E-11 0.864E+03 -.127E+02 0.172E-12 -.864E+03 -.162E+00 0.000E+00 0.115E+00 -.194E-03 -.899E-12 -.186E-02 -.669E+02 0.137E-11 0.288E+03 0.670E+02 0.447E-12 -.287E+03 -.164E+00 0.000E+00 -.795E+00 0.154E-02 -.755E-12 -.134E-03 -.481E+02 -.545E+02 0.622E+03 0.485E+02 0.547E+02 -.621E+03 -.342E+00 -.246E+00 -.697E+00 -.101E-02 0.100E-02 -.816E-03 -.481E+02 0.545E+02 0.622E+03 0.485E+02 -.547E+02 -.621E+03 -.342E+00 0.246E+00 -.697E+00 -.101E-02 -.100E-02 -.816E-03 0.134E+02 -.155E-11 0.100E+04 -.129E+02 -.959E-13 -.100E+04 -.596E+00 0.000E+00 0.558E+00 -.191E-03 0.982E-12 0.371E-03 0.273E+02 0.207E-11 0.110E+04 -.278E+02 -.782E-13 -.110E+04 0.563E+00 0.000E+00 0.617E+00 -.153E-03 0.133E-11 -.928E-04 0.478E+02 -.347E+02 0.110E+04 -.483E+02 0.351E+02 -.110E+04 0.527E+00 -.383E+00 0.103E+01 0.652E-03 -.809E-04 -.208E-02 0.478E+02 0.347E+02 0.110E+04 -.483E+02 -.351E+02 -.110E+04 0.527E+00 0.383E+00 0.103E+01 0.652E-03 0.809E-04 -.208E-02 -.139E+03 -.145E+03 -.144E+03 0.165E+03 0.174E+03 0.162E+03 -.254E+02 -.293E+02 -.181E+02 -.154E-02 -.243E-02 -.176E-02 -.139E+03 0.145E+03 -.144E+03 0.165E+03 -.174E+03 0.162E+03 -.254E+02 0.293E+02 -.181E+02 -.154E-02 0.243E-02 -.176E-02 -.128E+03 0.247E+03 -.277E+02 0.155E+03 -.283E+03 0.336E+02 -.270E+02 0.360E+02 -.587E+01 -.837E-03 0.613E-03 0.101E-02 -.128E+03 -.247E+03 -.277E+02 0.155E+03 0.283E+03 0.336E+02 -.270E+02 -.360E+02 -.587E+01 -.837E-03 -.613E-03 0.101E-02 0.236E+03 0.617E+02 -.131E+03 -.278E+03 -.681E+02 0.147E+03 0.425E+02 0.643E+01 -.161E+02 0.124E-02 -.489E-03 0.109E-02 0.236E+03 -.617E+02 -.131E+03 -.278E+03 0.681E+02 0.147E+03 0.425E+02 -.643E+01 -.161E+02 0.124E-02 0.489E-03 0.109E-02 -.911E+02 -.199E+03 -.852E+02 0.105E+03 0.237E+03 0.968E+02 -.142E+02 -.380E+02 -.116E+02 -.547E-03 -.163E-03 0.992E-03 -.911E+02 0.199E+03 -.852E+02 0.105E+03 -.237E+03 0.968E+02 -.142E+02 0.380E+02 -.116E+02 -.547E-03 0.163E-03 0.992E-03 -.633E+02 0.216E+03 -.660E+02 0.713E+02 -.256E+03 0.777E+02 -.805E+01 0.399E+02 -.118E+02 -.186E-02 0.266E-02 -.131E-02 -.633E+02 -.216E+03 -.660E+02 0.713E+02 0.256E+03 0.777E+02 -.805E+01 -.399E+02 -.118E+02 -.186E-02 -.266E-02 -.131E-02 0.203E+03 -.331E+02 0.101E+02 -.241E+03 0.445E+02 -.299E+01 0.376E+02 -.114E+02 -.710E+01 0.252E-02 -.274E-03 -.402E-03 0.203E+03 0.331E+02 0.101E+02 -.241E+03 -.445E+02 -.299E+01 0.376E+02 0.114E+02 -.710E+01 0.252E-02 0.274E-03 -.402E-03 0.157E+02 -.200E+02 0.611E+03 -.211E+02 0.306E+02 -.644E+03 0.540E+01 -.105E+02 0.329E+02 0.937E-03 -.478E-03 -.301E-03 0.157E+02 0.200E+02 0.611E+03 -.211E+02 -.306E+02 -.644E+03 0.540E+01 0.105E+02 0.329E+02 0.937E-03 0.478E-03 -.301E-03 -.672E+02 0.186E+02 0.652E+03 0.750E+02 -.176E+02 -.694E+03 -.787E+01 -.934E+00 0.413E+02 -.890E-03 0.506E-03 0.338E-02 -.672E+02 -.186E+02 0.652E+03 0.750E+02 0.176E+02 -.694E+03 -.787E+01 0.934E+00 0.413E+02 -.890E-03 -.506E-03 0.338E-02 0.130E+03 -.778E-13 -.165E+03 -.942E+02 0.117E-11 0.181E+03 -.363E+02 0.000E+00 -.161E+02 -.284E-02 0.118E-12 0.420E-02 -.370E+02 0.455E+02 0.626E+03 0.589E+02 -.278E+02 -.632E+03 -.220E+02 -.178E+02 0.544E+01 0.103E-02 -.111E-02 -.211E-02 -.370E+02 -.455E+02 0.626E+03 0.589E+02 0.278E+02 -.632E+03 -.220E+02 0.178E+02 0.544E+01 0.103E-02 0.111E-02 -.211E-02 -.186E+03 -.113E+03 -.221E+03 0.208E+03 0.110E+03 0.258E+03 -.219E+02 0.283E+01 -.368E+02 -.183E-02 0.101E-02 0.139E-02 -.186E+03 0.113E+03 -.221E+03 0.208E+03 -.110E+03 0.258E+03 -.219E+02 -.283E+01 -.368E+02 -.183E-02 -.101E-02 0.139E-02 -.230E+02 0.156E+03 -.303E+03 -.521E+01 -.148E+03 0.329E+03 0.282E+02 -.795E+01 -.259E+02 0.223E-02 -.341E-03 0.356E-02 -.230E+02 -.156E+03 -.303E+03 -.521E+01 0.148E+03 0.329E+03 0.282E+02 0.795E+01 -.259E+02 0.223E-02 0.341E-03 0.356E-02 0.478E+02 0.672E+02 0.541E+03 -.576E+02 -.423E+02 -.557E+03 0.992E+01 -.249E+02 0.160E+02 -.963E-03 -.841E-03 -.136E-02 0.478E+02 -.672E+02 0.541E+03 -.576E+02 0.423E+02 -.557E+03 0.992E+01 0.249E+02 0.160E+02 -.963E-03 0.841E-03 -.136E-02 0.733E+02 -.250E+03 -.650E+03 -.837E+02 0.285E+03 0.639E+03 0.104E+02 -.346E+02 0.115E+02 -.945E-03 0.369E-03 0.894E-03 0.733E+02 0.250E+03 -.650E+03 -.837E+02 -.285E+03 0.639E+03 0.104E+02 0.346E+02 0.115E+02 -.945E-03 -.369E-03 0.894E-03 0.133E+03 0.287E+03 -.749E+03 -.149E+03 -.321E+03 0.742E+03 0.162E+02 0.334E+02 0.623E+01 0.392E-03 -.187E-02 0.340E-02 0.133E+03 -.287E+03 -.749E+03 -.149E+03 0.321E+03 0.742E+03 0.162E+02 -.334E+02 0.623E+01 0.392E-03 0.187E-02 0.340E-02 -.261E+03 0.207E+02 -.652E+03 0.297E+03 -.155E+02 0.638E+03 -.361E+02 -.521E+01 0.138E+02 0.199E-02 -.312E-03 0.288E-02 -.261E+03 -.207E+02 -.652E+03 0.297E+03 0.155E+02 0.638E+03 -.361E+02 0.521E+01 0.138E+02 0.199E-02 0.312E-03 0.288E-02 0.183E+03 -.198E+03 -.724E+03 -.204E+03 0.226E+03 0.716E+03 0.208E+02 -.279E+02 0.827E+01 -.283E-03 0.262E-02 0.196E-02 0.183E+03 0.198E+03 -.724E+03 -.204E+03 -.226E+03 0.716E+03 0.208E+02 0.279E+02 0.827E+01 -.283E-03 -.262E-02 0.196E-02 0.134E+03 0.221E+03 -.661E+03 -.152E+03 -.247E+03 0.649E+03 0.171E+02 0.263E+02 0.111E+02 -.165E-02 -.114E-02 0.195E-02 0.134E+03 -.221E+03 -.661E+03 -.152E+03 0.247E+03 0.649E+03 0.171E+02 -.263E+02 0.111E+02 -.165E-02 0.114E-02 0.195E-02 -.280E+03 0.532E+02 -.747E+03 0.320E+03 -.605E+02 0.742E+03 -.400E+02 0.735E+01 0.522E+01 0.841E-03 -.693E-03 0.252E-02 -.280E+03 -.532E+02 -.747E+03 0.320E+03 0.605E+02 0.742E+03 -.400E+02 -.735E+01 0.522E+01 0.841E-03 0.693E-03 0.252E-02 -.963E+00 0.479E+02 -.125E+04 0.560E+01 -.469E+02 0.131E+04 -.464E+01 -.996E+00 -.531E+02 0.203E-03 0.748E-04 0.198E-02 -.963E+00 -.479E+02 -.125E+04 0.560E+01 0.469E+02 0.131E+04 -.464E+01 0.996E+00 -.531E+02 0.203E-03 -.748E-04 0.198E-02 0.325E+02 0.211E+02 -.125E+04 -.396E+02 -.221E+02 0.130E+04 0.711E+01 0.100E+01 -.536E+02 -.151E-02 0.185E-03 0.374E-02 0.325E+02 -.211E+02 -.125E+04 -.396E+02 0.221E+02 0.130E+04 0.711E+01 -.100E+01 -.536E+02 -.151E-02 -.185E-03 0.374E-02 -.130E+03 0.138E-11 -.601E+03 0.984E+02 0.703E-12 0.582E+03 0.312E+02 0.000E+00 0.185E+02 0.494E-03 -.166E-12 -.326E-03 0.139E+03 0.255E-11 -.260E+03 -.104E+03 0.165E-12 0.269E+03 -.355E+02 0.000E+00 -.865E+01 0.119E-02 -.110E-12 0.146E-02 -.143E+03 0.212E-12 -.570E+03 0.113E+03 0.932E-11 0.560E+03 0.309E+02 0.000E+00 0.104E+02 -.202E-02 -.428E-12 0.228E-02 -.241E+01 -.661E+02 0.901E+03 -.586E+01 0.984E+02 -.906E+03 0.831E+01 -.323E+02 0.552E+01 -.676E-03 0.185E-03 -.907E-03 -.241E+01 0.661E+02 0.901E+03 -.586E+01 -.984E+02 -.906E+03 0.831E+01 0.323E+02 0.552E+01 -.676E-03 -.185E-03 -.907E-03 0.125E+03 -.128E+03 -.573E+03 -.124E+03 0.127E+03 0.535E+03 -.441E+00 0.832E+00 0.384E+02 0.196E-02 0.191E-03 0.217E-03 0.125E+03 0.128E+03 -.573E+03 -.124E+03 -.127E+03 0.535E+03 -.441E+00 -.832E+00 0.384E+02 0.196E-02 -.191E-03 0.217E-03 0.101E+03 0.168E+03 -.539E+03 -.108E+03 -.169E+03 0.503E+03 0.710E+01 0.116E+01 0.356E+02 0.518E-03 -.508E-03 0.297E-02 0.101E+03 -.168E+03 -.539E+03 -.108E+03 0.169E+03 0.503E+03 0.710E+01 -.116E+01 0.356E+02 0.518E-03 0.508E-03 0.297E-02 0.139E+02 0.442E+01 0.866E+03 0.711E+01 0.531E+01 -.842E+03 -.210E+02 -.972E+01 -.238E+02 -.421E-03 0.809E-03 -.668E-03 0.139E+02 -.442E+01 0.866E+03 0.711E+01 -.531E+01 -.842E+03 -.210E+02 0.972E+01 -.238E+02 -.421E-03 -.809E-03 -.668E-03 0.624E+02 0.144E-11 0.277E+03 -.395E+02 -.157E-12 -.244E+03 -.230E+02 0.000E+00 -.322E+02 -.201E-03 -.834E-12 -.118E-02 -.133E+03 -.716E-14 -.943E+03 0.136E+03 0.200E-11 0.903E+03 -.340E+01 0.000E+00 0.399E+02 -.730E-02 -.518E-12 0.363E-02 0.410E+02 0.401E-12 0.886E+02 -.427E+02 0.135E-12 -.969E+02 0.174E+01 0.000E+00 0.832E+01 -.342E-03 -.400E-14 0.347E-04 0.909E+02 -.423E-12 -.895E+02 -.982E+02 0.256E-12 0.940E+02 0.719E+01 0.000E+00 -.453E+01 -.759E-04 -.248E-13 0.341E-03 0.533E+02 0.103E+02 0.150E+03 -.591E+02 -.105E+02 -.153E+03 0.575E+01 0.186E+00 0.378E+01 0.909E-04 -.240E-04 -.331E-03 0.533E+02 -.103E+02 0.150E+03 -.591E+02 0.105E+02 -.153E+03 0.575E+01 -.186E+00 0.378E+01 0.909E-04 0.240E-04 -.331E-03 -.159E+01 0.535E+02 0.307E+02 0.142E+01 -.588E+02 -.255E+02 0.142E+00 0.527E+01 -.518E+01 0.177E-03 -.111E-03 -.168E-03 -.159E+01 -.535E+02 0.307E+02 0.142E+01 0.588E+02 -.255E+02 0.142E+00 -.527E+01 -.518E+01 0.177E-03 0.111E-03 -.168E-03 -.427E+02 -.743E+01 0.730E+02 0.456E+02 0.585E+01 -.806E+02 -.286E+01 0.163E+01 0.755E+01 -.127E-03 0.140E-03 -.375E-04 -.427E+02 0.743E+01 0.730E+02 0.456E+02 -.585E+01 -.806E+02 -.286E+01 -.163E+01 0.755E+01 -.127E-03 -.140E-03 -.375E-04 0.199E+02 -.449E+02 -.175E+02 -.269E+02 0.483E+02 0.169E+02 0.703E+01 -.342E+01 0.565E+00 -.126E-03 -.100E-04 0.156E-03 0.199E+02 0.449E+02 -.175E+02 -.269E+02 -.483E+02 0.169E+02 0.703E+01 0.342E+01 0.565E+00 -.126E-03 0.100E-04 0.156E-03 -.650E+02 0.266E+02 -.629E+02 0.728E+02 -.255E+02 0.646E+02 -.786E+01 -.109E+01 -.163E+01 0.148E-03 -.655E-04 0.302E-03 -.650E+02 -.266E+02 -.629E+02 0.728E+02 0.255E+02 0.646E+02 -.786E+01 0.109E+01 -.163E+01 0.148E-03 0.655E-04 0.302E-03 -.378E+01 0.525E+02 0.521E+02 0.290E+01 -.565E+02 -.593E+02 0.906E+00 0.394E+01 0.722E+01 0.242E-03 -.149E-03 0.115E-03 -.378E+01 -.525E+02 0.521E+02 0.290E+01 0.565E+02 -.593E+02 0.906E+00 -.394E+01 0.722E+01 0.242E-03 0.149E-03 0.115E-03 0.898E+01 0.885E+02 0.979E+02 -.908E+01 -.964E+02 -.992E+02 0.112E+00 0.786E+01 0.132E+01 -.123E-03 -.121E-03 -.203E-03 0.898E+01 -.885E+02 0.979E+02 -.908E+01 0.964E+02 -.992E+02 0.112E+00 -.786E+01 0.132E+01 -.123E-03 0.121E-03 -.203E-03 -.152E+02 0.296E+01 0.138E+02 0.186E+02 -.180E+01 -.773E+01 -.347E+01 -.117E+01 -.600E+01 -.135E-03 -.637E-04 -.904E-04 -.152E+02 -.296E+01 0.138E+02 0.186E+02 0.180E+01 -.773E+01 -.347E+01 0.117E+01 -.600E+01 -.135E-03 0.637E-04 -.904E-04 -.348E+02 0.147E-11 -.220E+03 0.355E+02 0.119E-12 0.228E+03 -.728E+00 0.000E+00 -.851E+01 0.729E-06 0.295E-13 0.465E-03 -.949E+02 0.393E-12 -.580E+02 0.103E+03 0.134E-12 0.545E+02 -.778E+01 0.000E+00 0.351E+01 -.194E-04 -.705E-13 0.362E-03 0.442E+02 -.152E-12 0.532E+02 -.469E+02 -.622E-14 -.609E+02 0.273E+01 0.000E+00 0.765E+01 0.156E-03 -.423E-13 0.851E-04 -.396E+02 0.224E-12 -.179E+03 0.407E+02 0.134E-11 0.186E+03 -.104E+01 0.000E+00 -.698E+01 -.345E-03 -.805E-13 0.329E-03 0.936E+02 -.142E-12 -.115E+03 -.100E+03 0.822E-16 0.120E+03 0.669E+01 0.000E+00 -.521E+01 0.207E-03 -.422E-13 0.216E-03 -.105E+03 0.496E-13 -.525E+02 0.113E+03 0.765E-12 0.488E+02 -.765E+01 0.000E+00 0.371E+01 -.254E-03 -.696E-13 0.266E-03 -.508E+02 0.218E+02 0.970E+02 0.559E+02 -.242E+02 -.932E+02 -.509E+01 0.235E+01 -.378E+01 -.118E-03 -.177E-05 -.191E-03 -.508E+02 -.218E+02 0.970E+02 0.559E+02 0.242E+02 -.932E+02 -.509E+01 -.235E+01 -.378E+01 -.118E-03 0.177E-05 -.191E-03 0.196E+02 0.488E+02 0.193E+03 -.217E+02 -.549E+02 -.197E+03 0.209E+01 0.609E+01 0.401E+01 -.260E-04 0.378E-04 -.964E-04 0.196E+02 -.488E+02 0.193E+03 -.217E+02 0.549E+02 -.197E+03 0.209E+01 -.609E+01 0.401E+01 -.260E-04 -.378E-04 -.964E-04 0.628E+02 -.187E+02 -.167E+03 -.694E+02 0.168E+02 0.172E+03 0.663E+01 0.185E+01 -.447E+01 0.811E-04 0.314E-04 0.364E-03 0.628E+02 0.187E+02 -.167E+03 -.694E+02 -.168E+02 0.172E+03 0.663E+01 -.185E+01 -.447E+01 0.811E-04 -.314E-04 0.364E-03 -.970E+01 -.460E+02 -.162E+03 0.155E+02 0.493E+02 0.166E+03 -.577E+01 -.336E+01 -.382E+01 0.211E-03 0.337E-04 0.285E-03 -.970E+01 0.460E+02 -.162E+03 0.155E+02 -.493E+02 0.166E+03 -.577E+01 0.336E+01 -.382E+01 0.211E-03 -.337E-04 0.285E-03 0.452E+02 0.163E+02 -.188E+03 -.499E+02 -.136E+02 0.194E+03 0.466E+01 -.264E+01 -.617E+01 -.479E-04 -.385E-05 0.530E-03 0.452E+02 -.163E+02 -.188E+03 -.499E+02 0.136E+02 0.194E+03 0.466E+01 0.264E+01 -.617E+01 -.479E-04 0.385E-05 0.530E-03 -.115E+02 0.503E+02 -.134E+03 0.171E+02 -.535E+02 0.137E+03 -.560E+01 0.318E+01 -.229E+01 -.740E-04 -.185E-03 0.474E-03 -.115E+02 -.503E+02 -.134E+03 0.171E+02 0.535E+02 0.137E+03 -.560E+01 -.318E+01 -.229E+01 -.740E-04 0.185E-03 0.474E-03 0.176E+02 0.693E+02 0.167E+03 -.189E+02 -.768E+02 -.169E+03 0.127E+01 0.755E+01 0.165E+01 0.398E-04 0.464E-05 -.134E-03 0.176E+02 -.693E+02 0.167E+03 -.189E+02 0.768E+02 -.169E+03 0.127E+01 -.755E+01 0.165E+01 0.398E-04 -.464E-05 -.134E-03 0.457E+02 -.372E+02 0.198E+03 -.501E+02 0.421E+02 -.203E+03 0.441E+01 -.488E+01 0.437E+01 0.754E-04 -.577E-06 -.151E-03 0.457E+02 0.372E+02 0.198E+03 -.501E+02 -.421E+02 -.203E+03 0.441E+01 0.488E+01 0.437E+01 0.754E-04 0.577E-06 -.151E-03 -.169E+02 0.104E-12 0.146E+03 0.197E+02 -.200E-13 -.153E+03 -.278E+01 0.000E+00 0.678E+01 0.941E-04 -.375E-13 -.246E-03 0.629E+02 0.273E-12 -.207E+03 -.704E+02 0.213E-12 0.211E+03 0.743E+01 0.000E+00 -.408E+01 -.160E-03 -.107E-12 0.252E-03 0.850E+02 0.372E-12 0.525E+02 -.932E+02 -.230E-13 -.531E+02 0.821E+01 0.000E+00 0.567E+00 -.170E-04 -.134E-12 -.174E-03 -.819E+02 -.280E-12 -.208E+03 0.884E+02 0.952E-13 0.213E+03 -.649E+01 0.000E+00 -.551E+01 -.112E-03 -.624E-13 0.520E-03 ----------------------------------------------------------------------------------------------- 0.646E+02 0.472E-10 0.132E+03 0.000E+00 -.478E-13 -.145E-11 -.646E+02 0.000E+00 -.132E+03 -.121E-01 0.236E-11 0.582E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.93467 8.02780 1.57991 0.002028 0.000000 -0.009443 4.45531 8.02780 4.09611 -0.002829 0.000000 0.003260 5.59171 13.19085 4.55250 0.005277 0.005508 0.001360 5.59171 2.86475 4.55250 0.005277 -0.005508 0.001360 0.03462 0.00000 4.20302 -0.006419 0.000000 -0.000435 3.42088 0.00000 1.33916 -0.002628 0.000000 0.002843 2.87712 4.95619 2.18913 -0.004972 -0.006001 -0.000221 2.87712 11.09941 2.18913 -0.004972 0.006001 -0.000221 8.88091 12.18477 3.26349 -0.010363 0.023680 0.003589 8.88091 3.87083 3.26349 -0.010363 -0.023680 0.003589 1.39471 12.18461 7.97642 -0.000403 0.001925 -0.003606 1.39471 3.87099 7.97642 -0.000403 -0.001925 -0.003606 8.39705 0.00000 8.23179 0.009585 0.000000 0.018347 3.46675 8.02780 7.98962 0.011253 0.000000 -0.000301 6.15116 11.80977 8.21187 0.006675 -0.011701 0.008635 6.15116 4.24583 8.21187 0.006675 0.011701 0.008635 8.52728 13.35876 6.15513 -0.027634 0.009326 0.008834 8.52728 2.69684 6.15513 -0.027634 -0.009326 0.008834 3.78783 10.75487 5.95346 -0.003356 0.007400 0.012016 3.78783 5.30073 5.95346 -0.003356 -0.007400 0.012016 8.52458 13.27845 9.89784 -0.015299 0.005604 -0.067946 8.52458 2.77715 9.89784 -0.015299 -0.005604 -0.067946 3.55889 10.75977 9.82157 -0.005342 0.025027 -0.016732 3.55889 5.29583 9.82157 -0.005342 -0.025027 -0.016732 1.37423 8.02780 2.79937 0.001496 0.000000 -0.006185 7.54332 8.02780 4.89734 0.005658 0.000000 -0.005849 2.77425 14.11930 3.69232 -0.005890 -0.002482 -0.003650 2.77425 1.93630 3.69232 -0.005890 0.002482 -0.003650 6.45552 0.00000 1.98848 0.002732 0.000000 -0.000925 0.41732 0.00000 1.02233 0.000587 0.000000 -0.001457 5.69371 5.70221 1.18343 0.003008 0.007616 -0.002134 5.69371 10.35339 1.18343 0.003008 -0.007616 -0.002134 4.73965 11.68177 6.60385 0.015898 -0.020002 0.001365 4.73965 4.37383 6.60385 0.015898 0.020002 0.001365 9.48542 12.27993 6.43940 0.009772 0.000405 -0.004490 9.48542 3.77567 6.43940 0.009772 -0.000405 -0.004490 7.18521 13.06549 6.66167 0.011269 0.000839 -0.008781 7.18521 2.99011 6.66167 0.011269 -0.000839 -0.008781 9.03588 14.68337 6.60969 0.005604 -0.006974 0.007984 9.03588 1.37223 6.60969 0.005604 0.006974 0.007984 3.98363 9.36494 6.41990 0.011182 -0.032367 0.020551 3.98363 6.69066 6.41990 0.011182 0.032367 0.020551 2.37540 11.20974 6.20426 -0.039156 0.015321 -0.006796 2.37540 4.84586 6.20426 -0.039156 -0.015321 -0.006796 8.41546 13.49001 4.62741 0.009195 -0.016641 -0.006685 8.41546 2.56559 4.62741 0.009195 0.016641 -0.006685 4.03431 10.77757 4.47438 0.009339 0.010393 -0.046755 4.03431 5.27803 4.47438 0.009339 -0.010393 -0.046755 1.51037 8.02780 7.10596 -0.024536 0.000000 -0.011793 7.79444 10.51023 3.21731 -0.014097 -0.026462 -0.012887 7.79444 5.54537 3.21731 -0.014097 0.026462 -0.012887 2.09045 14.01543 7.10210 0.004985 0.020129 0.006287 2.09045 2.04017 7.10210 0.004985 -0.020129 0.006287 7.28301 10.14297 7.48774 0.033528 -0.008769 -0.006852 7.28301 5.91263 7.48774 0.033528 0.008769 -0.006852 0.80450 10.99704 4.01013 0.022608 -0.011855 0.016106 0.80450 5.05856 4.01013 0.022608 0.011855 0.016106 2.95970 11.99296 9.17685 0.012982 -0.004980 0.001616 2.95970 4.06264 9.17685 0.012982 0.004980 0.001616 7.74622 12.06571 9.42640 0.018039 0.016716 0.008891 7.74622 3.98989 9.42640 0.018039 -0.016716 0.008891 0.24155 13.24465 9.19596 -0.008254 -0.011640 0.030015 0.24155 2.81095 9.19596 -0.008254 0.011640 0.030015 7.77435 14.50550 9.37946 -0.009256 -0.002389 0.020902 7.77435 1.55010 9.37946 -0.009256 0.002389 0.020902 2.84221 9.56861 9.15370 0.010160 -0.009619 0.008673 2.84221 6.48699 9.15370 0.010160 0.009619 0.008673 4.99323 10.71234 9.41901 0.001175 0.004637 -0.001453 4.99323 5.34326 9.41901 0.001175 -0.004637 -0.001453 8.64922 13.31613 11.33142 0.009054 0.008675 0.012685 8.64922 2.73947 11.33142 0.009054 -0.008675 0.012685 3.36800 10.73241 11.24524 -0.000485 -0.006895 -0.007103 3.36800 5.32319 11.24524 -0.000485 0.006895 -0.007103 5.35517 8.02780 8.73269 0.005020 0.000000 -0.030002 6.51971 0.00000 7.33421 -0.009687 0.000000 -0.005687 0.74890 0.00000 8.81515 0.018040 0.000000 0.008645 0.59486 2.95677 2.00643 0.015537 -0.010140 -0.001735 0.59486 13.09883 2.00643 0.015537 0.010140 -0.001735 5.28328 13.63879 8.73810 -0.007692 0.000827 0.008422 5.28328 2.41681 8.73810 -0.007692 -0.000827 0.008422 0.41380 10.38603 8.60909 -0.005464 0.001872 0.014909 0.41380 5.66957 8.60909 -0.005464 -0.001872 0.014909 7.29946 3.10774 2.05763 0.006338 0.005533 0.005757 7.29946 12.94786 2.05763 0.006338 -0.005533 0.005757 5.35283 0.00000 4.81081 -0.021778 0.000000 0.009708 1.00750 0.00000 11.39540 -0.041626 0.000000 0.013503 1.28968 8.02780 6.16268 0.009098 0.000000 -0.012085 0.67434 8.02780 7.60091 -0.012095 0.000000 0.032198 6.94822 10.46531 2.66687 0.011562 0.002462 0.008399 6.94822 5.59029 2.66687 0.011562 -0.002462 0.008399 7.75937 9.78919 3.90698 -0.002965 0.002594 -0.008004 7.75937 6.26641 3.90698 -0.002965 -0.002594 -0.008004 2.40519 13.83103 6.19522 -0.006511 -0.000680 -0.000781 2.40519 2.22457 6.19522 -0.006511 0.000680 -0.000781 1.20384 14.44249 6.99454 0.002678 -0.008594 0.002865 1.20384 1.61311 6.99454 0.002678 0.008594 0.002865 8.24502 10.26423 7.65891 -0.006670 0.000112 0.019532 8.24502 5.79137 7.65891 -0.006670 -0.000112 0.019532 7.19905 9.68384 6.63151 -0.000518 -0.003864 -0.002968 7.19905 6.37176 6.63151 -0.000518 0.003864 -0.002968 0.79629 10.02380 3.85659 -0.003788 -0.001293 -0.007424 0.79629 6.03180 3.85659 -0.003788 0.001293 -0.007424 1.31408 11.14402 4.87391 -0.004088 0.010345 -0.000657 1.31408 4.91158 4.87391 -0.004088 -0.010345 -0.000657 5.45938 8.02780 9.69812 0.008474 0.000000 0.001723 6.24479 8.02780 8.34857 -0.016001 0.000000 0.001017 6.17499 0.00000 6.41689 0.000065 0.000000 -0.017061 0.91353 0.00000 9.80967 -0.029649 0.000000 0.007223 5.74196 0.00000 7.91610 -0.006852 0.000000 0.014070 1.62201 0.00000 8.39678 0.003852 0.000000 -0.017719 1.35590 2.59733 2.57261 -0.013393 0.005015 -0.003014 1.35590 13.45827 2.57261 -0.013393 -0.005015 -0.003014 0.32440 2.14690 1.49063 -0.004065 0.006105 0.007986 0.32440 13.90870 1.49063 -0.004065 -0.006105 0.007986 4.50897 13.42802 9.30157 -0.014935 -0.006966 -0.010083 4.50897 2.62758 9.30157 -0.014935 0.006966 -0.010083 6.01243 14.06854 9.25976 0.015430 0.005969 -0.004570 6.01243 1.98706 9.25976 0.015430 -0.005969 -0.004570 9.47289 10.69619 9.36721 0.009076 0.001414 0.000915 9.47289 5.35941 9.36721 0.009076 -0.001414 0.000915 1.24435 9.92394 8.96873 0.007711 0.000562 -0.003167 1.24435 6.13166 8.96873 0.007711 -0.000562 -0.003167 7.12345 2.15962 1.83334 -0.006546 0.004516 -0.001942 7.12345 13.89598 1.83334 -0.006546 -0.004516 -0.001942 6.73861 3.70088 1.50177 -0.002473 -0.005117 0.004897 6.73861 12.35472 1.50177 -0.002473 0.005117 0.004897 5.70649 0.00000 3.87625 -0.002382 0.000000 0.000575 0.16980 0.00000 11.88868 0.000452 0.000000 -0.014793 4.37885 0.00000 4.72170 0.017546 0.000000 0.003284 1.73015 0.00000 12.03967 -0.008342 0.000000 0.011832 ----------------------------------------------------------------------------------- total drift: -0.030788 0.000000 0.011366 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4624845342 eV energy without entropy= -680.4624845342 energy(sigma->0) = -680.46248453 d Force = 0.3590290E-03[ 0.181E-03, 0.537E-03] d Energy = 0.3886616E-03-0.296E-04 d Force = 0.9288230E+00[ 0.931E+00, 0.927E+00] d Ewald = 0.9288226E+00 0.341E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1458363E-02 (-0.7947284E-01) number of electron 559.9999998 magnetization augmentation part 34.9606015 magnetization free energy = -0.670926893586E+03 energy without entropy= -0.670926893586E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1699364E-02 (-0.1953423E-02) number of electron 559.9999998 magnetization augmentation part 34.9594063 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0280 1.0280 free energy = -0.670928592951E+03 energy without entropy= -0.670928592951E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1232940E-03 (-0.5616784E-04) number of electron 559.9999998 magnetization augmentation part 34.9596645 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5287 1.0204 2.0371 free energy = -0.670928469657E+03 energy without entropy= -0.670928469657E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.8480900E-05 (-0.4153456E-04) number of electron 559.9999998 magnetization augmentation part 34.9602392 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3991 2.2145 0.9914 0.9914 free energy = -0.670928461176E+03 energy without entropy= -0.670928461176E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.7794224E-05 (-0.1010032E-04) number of electron 559.9999998 magnetization augmentation part 34.9598105 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3944 2.5721 1.1090 1.1090 0.7876 free energy = -0.670928453381E+03 energy without entropy= -0.670928453381E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1960063E-05 (-0.1614561E-05) number of electron 559.9999998 magnetization augmentation part 34.9598105 magnetization free energy = -0.670928455342E+03 energy without entropy= -0.670928455342E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1111 2 -39.8240 3 -39.5809 4 -39.5809 5 -39.9193 6 -40.5877 7 -40.5063 8 -40.5063 9 -44.2090 10 -44.2090 11 -42.3786 12 -42.3786 13 -42.3292 14 -42.3745 15 -42.3090 16 -42.3090 17 -99.0689 18 -99.0689 19 -98.7300 20 -98.7300 21 -97.1096 22 -97.1096 23 -97.1934 24 -97.1934 25 -98.1925 26 -98.3756 27 -98.1957 28 -98.1957 29 -98.0984 30 -97.5103 31 -98.1445 32 -98.1445 33 -78.2655 34 -78.2655 35 -78.5255 36 -78.5255 37 -78.5056 38 -78.5056 39 -78.6819 40 -78.6819 41 -78.2799 42 -78.2799 43 -78.4179 44 -78.4179 45 -78.9683 46 -78.9683 47 -78.2700 48 -78.2700 49 -79.3856 50 -80.3074 51 -80.3074 52 -78.9140 53 -78.9140 54 -79.0254 55 -79.0254 56 -80.0011 57 -80.0011 58 -76.9867 59 -76.9867 60 -76.8783 61 -76.8783 62 -76.8278 63 -76.8278 64 -76.9840 65 -76.9840 66 -77.1808 67 -77.1808 68 -76.9122 69 -76.9122 70 -76.2181 71 -76.2181 72 -76.2685 73 -76.2685 74 -78.5344 75 -78.6381 76 -77.9807 77 -80.2153 78 -80.2153 79 -78.1528 80 -78.1528 81 -78.5201 82 -78.5201 83 -80.3570 84 -80.3570 85 -79.5552 86 -77.9553 87 -43.4440 88 -43.2140 89 -43.3170 90 -43.3170 91 -43.5493 92 -43.5493 93 -42.7818 94 -42.7818 95 -42.4176 96 -42.4176 97 -42.4367 98 -42.4367 99 -42.9028 100 -42.9028 101 -43.6492 102 -43.6492 103 -42.6653 104 -42.6653 105 -42.3716 106 -42.4962 107 -42.3538 108 -40.8697 109 -42.5753 110 -42.2727 111 -43.2238 112 -43.2238 113 -43.4029 114 -43.4029 115 -41.7517 116 -41.7517 117 -41.4308 118 -41.4308 119 -42.1272 120 -42.1272 121 -41.3587 122 -41.3587 123 -43.6749 124 -43.6749 125 -43.7906 126 -43.7906 127 -42.8972 128 -41.7493 129 -43.4222 130 -42.0513 E-fermi : -2.6569 XC(G=0): -3.8684 alpha+bet : -3.0568 Fermi energy: -2.6569428747 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8118 2.00000 2 -33.3026 2.00000 3 -33.2286 2.00000 4 -33.2285 2.00000 5 -32.6353 2.00000 6 -32.5519 2.00000 7 -32.3238 2.00000 8 -32.3233 2.00000 9 -27.4987 2.00000 10 -27.4914 2.00000 11 -27.1233 2.00000 12 -27.1158 2.00000 13 -25.5476 2.00000 14 -25.5412 2.00000 15 -25.4450 2.00000 16 -25.4395 2.00000 17 -24.9972 2.00000 18 -24.9953 2.00000 19 -24.7931 2.00000 20 -24.7903 2.00000 21 -24.7567 2.00000 22 -24.7549 2.00000 23 -24.5213 2.00000 24 -24.5195 2.00000 25 -24.2257 2.00000 26 -24.1056 2.00000 27 -23.7351 2.00000 28 -23.7061 2.00000 29 -23.6967 2.00000 30 -23.6817 2.00000 31 -23.3997 2.00000 32 -23.3384 2.00000 33 -23.3262 2.00000 34 -23.3026 2.00000 35 -23.2993 2.00000 36 -23.2636 2.00000 37 -23.1898 2.00000 38 -23.1738 2.00000 39 -23.0803 2.00000 40 -23.0739 2.00000 41 -23.0272 2.00000 42 -22.9676 2.00000 43 -22.9100 2.00000 44 -22.9001 2.00000 45 -22.8568 2.00000 46 -22.7891 2.00000 47 -22.7819 2.00000 48 -22.7619 2.00000 49 -22.7542 2.00000 50 -22.4193 2.00000 51 -21.4771 2.00000 52 -21.4658 2.00000 53 -21.3867 2.00000 54 -21.3836 2.00000 55 -21.3525 2.00000 56 -21.3402 2.00000 57 -21.3130 2.00000 58 -21.2979 2.00000 59 -21.2657 2.00000 60 -21.2462 2.00000 61 -21.2433 2.00000 62 -21.2278 2.00000 63 -18.0100 2.00000 64 -17.8970 2.00000 65 -17.8284 2.00000 66 -17.7987 2.00000 67 -17.7834 2.00000 68 -17.6867 2.00000 69 -17.6685 2.00000 70 -17.3238 2.00000 71 -17.2531 2.00000 72 -17.1788 2.00000 73 -17.1618 2.00000 74 -16.8318 2.00000 75 -16.7873 2.00000 76 -16.7717 2.00000 77 -16.7455 2.00000 78 -16.7308 2.00000 79 -16.7216 2.00000 80 -16.6569 2.00000 81 -16.6552 2.00000 82 -16.5407 2.00000 83 -16.1620 2.00000 84 -16.1521 2.00000 85 -16.0879 2.00000 86 -16.0635 2.00000 87 -16.0522 2.00000 88 -16.0332 2.00000 89 -15.8858 2.00000 90 -15.8686 2.00000 91 -15.8467 2.00000 92 -15.8397 2.00000 93 -15.8272 2.00000 94 -15.8218 2.00000 95 -13.4628 2.00000 96 -13.3076 2.00000 97 -13.2011 2.00000 98 -13.1163 2.00000 99 -12.9862 2.00000 100 -12.8179 2.00000 101 -12.6585 2.00000 102 -12.5615 2.00000 103 -12.4091 2.00000 104 -12.3595 2.00000 105 -12.2381 2.00000 106 -12.2254 2.00000 107 -12.1691 2.00000 108 -12.0150 2.00000 109 -11.8389 2.00000 110 -11.8261 2.00000 111 -11.7243 2.00000 112 -11.6549 2.00000 113 -11.6505 2.00000 114 -11.5944 2.00000 115 -11.5374 2.00000 116 -11.3473 2.00000 117 -11.3135 2.00000 118 -11.1754 2.00000 119 -11.0850 2.00000 120 -11.0182 2.00000 121 -10.9530 2.00000 122 -10.9414 2.00000 123 -10.8800 2.00000 124 -10.8392 2.00000 125 -10.7465 2.00000 126 -10.7415 2.00000 127 -10.6972 2.00000 128 -10.6499 2.00000 129 -10.5953 2.00000 130 -10.5883 2.00000 131 -10.4921 2.00000 132 -10.4138 2.00000 133 -10.3976 2.00000 134 -10.2129 2.00000 135 -10.1751 2.00000 136 -10.0950 2.00000 137 -10.0804 2.00000 138 -10.0567 2.00000 139 -9.9655 2.00000 140 -9.9420 2.00000 141 -9.6916 2.00000 142 -9.6533 2.00000 143 -9.5228 2.00000 144 -9.4260 2.00000 145 -9.3617 2.00000 146 -9.3612 2.00000 147 -9.3542 2.00000 148 -9.2667 2.00000 149 -9.2259 2.00000 150 -8.9691 2.00000 151 -8.9559 2.00000 152 -8.8923 2.00000 153 -8.8782 2.00000 154 -8.7044 2.00000 155 -8.4047 2.00000 156 -8.3649 2.00000 157 -8.3511 2.00000 158 -8.3114 2.00000 159 -8.2151 2.00000 160 -8.1536 2.00000 161 -8.0374 2.00000 162 -8.0003 2.00000 163 -7.9622 2.00000 164 -7.8885 2.00000 165 -7.8842 2.00000 166 -7.8341 2.00000 167 -7.8029 2.00000 168 -7.7691 2.00000 169 -7.7320 2.00000 170 -7.6549 2.00000 171 -7.6497 2.00000 172 -7.5805 2.00000 173 -7.5029 2.00000 174 -7.4543 2.00000 175 -7.4476 2.00000 176 -7.3354 2.00000 177 -7.3296 2.00000 178 -7.2886 2.00000 179 -7.2832 2.00000 180 -7.2443 2.00000 181 -7.2171 2.00000 182 -7.2033 2.00000 183 -7.1727 2.00000 184 -7.1053 2.00000 185 -7.0759 2.00000 186 -7.0674 2.00000 187 -6.9965 2.00000 188 -6.9750 2.00000 189 -6.9280 2.00000 190 -6.9068 2.00000 191 -6.9036 2.00000 192 -6.8375 2.00000 193 -6.7617 2.00000 194 -6.7141 2.00000 195 -6.6907 2.00000 196 -6.6526 2.00000 197 -6.6197 2.00000 198 -6.5491 2.00000 199 -6.4399 2.00000 200 -6.4229 2.00000 201 -6.4152 2.00000 202 -6.3479 2.00000 203 -6.2322 2.00000 204 -6.2311 2.00000 205 -6.2095 2.00000 206 -6.1328 2.00000 207 -6.1224 2.00000 208 -6.0904 2.00000 209 -6.0775 2.00000 210 -6.0696 2.00000 211 -6.0527 2.00000 212 -6.0368 2.00000 213 -6.0269 2.00000 214 -6.0055 2.00000 215 -6.0037 2.00000 216 -5.9871 2.00000 217 -5.9645 2.00000 218 -5.9343 2.00000 219 -5.9311 2.00000 220 -5.8903 2.00000 221 -5.8848 2.00000 222 -5.8745 2.00000 223 -5.8250 2.00000 224 -5.8231 2.00000 225 -5.7956 2.00000 226 -5.7761 2.00000 227 -5.7753 2.00000 228 -5.7253 2.00000 229 -5.7143 2.00000 230 -5.6769 2.00000 231 -5.6484 2.00000 232 -5.6353 2.00000 233 -5.6216 2.00000 234 -5.5296 2.00000 235 -5.5019 2.00000 236 -5.4706 2.00000 237 -5.3942 2.00000 238 -5.3084 2.00000 239 -5.2816 2.00000 240 -5.2487 2.00000 241 -5.2006 2.00000 242 -5.1709 2.00000 243 -5.1436 2.00000 244 -5.1399 2.00000 245 -5.1239 2.00000 246 -5.0951 2.00000 247 -5.0871 2.00000 248 -5.0785 2.00000 249 -5.0538 2.00000 250 -5.0352 2.00000 251 -5.0177 2.00000 252 -5.0094 2.00000 253 -4.9861 2.00000 254 -4.9826 2.00000 255 -4.9567 2.00000 256 -4.9130 2.00000 257 -4.8736 2.00000 258 -4.8252 2.00000 259 -4.8042 2.00000 260 -4.7917 2.00000 261 -4.7830 2.00000 262 -4.7344 2.00000 263 -4.7257 2.00000 264 -4.6988 2.00000 265 -4.6741 2.00000 266 -4.5695 2.00000 267 -4.4648 2.00000 268 -4.3619 2.00000 269 -3.8822 2.00000 270 -3.7092 2.00000 271 -3.6011 2.00000 272 -3.4620 2.00000 273 -3.1287 2.00000 274 -3.0750 2.00000 275 -3.0737 2.00000 276 -3.0443 2.00000 277 -3.0381 2.00000 278 -2.9575 2.00000 279 -2.9255 2.00000 280 -2.9089 2.00000 281 -0.5691 0.00000 282 0.2149 0.00000 283 0.2518 0.00000 284 0.7005 0.00000 285 1.1244 0.00000 286 1.1680 0.00000 287 1.1955 0.00000 288 1.3516 0.00000 289 1.4592 0.00000 290 1.5543 0.00000 291 1.7174 0.00000 292 1.7533 0.00000 293 1.8134 0.00000 294 1.8534 0.00000 295 1.9666 0.00000 296 2.0366 0.00000 297 2.0823 0.00000 298 2.1799 0.00000 299 2.2308 0.00000 300 2.2478 0.00000 301 2.3393 0.00000 302 2.3812 0.00000 303 2.4371 0.00000 304 2.4731 0.00000 305 2.5780 0.00000 306 2.6337 0.00000 307 2.7049 0.00000 308 2.7802 0.00000 309 2.7928 0.00000 310 2.8084 0.00000 311 2.8510 0.00000 312 2.8710 0.00000 313 2.9117 0.00000 314 2.9673 0.00000 315 3.0498 0.00000 316 3.0682 0.00000 317 3.1369 0.00000 318 3.1641 0.00000 319 3.1812 0.00000 320 3.2023 0.00000 321 3.2861 0.00000 322 3.2905 0.00000 323 3.3404 0.00000 324 3.3821 0.00000 325 3.4289 0.00000 326 3.4313 0.00000 327 3.5021 0.00000 328 3.5048 0.00000 329 3.5625 0.00000 330 3.5650 0.00000 331 3.6190 0.00000 332 3.6654 0.00000 333 3.6679 0.00000 334 3.7146 0.00000 335 3.7308 0.00000 336 3.7561 0.00000 337 3.7900 0.00000 338 3.8272 0.00000 339 3.8745 0.00000 340 3.8931 0.00000 341 3.9293 0.00000 342 3.9351 0.00000 343 3.9955 0.00000 344 4.0173 0.00000 345 4.0342 0.00000 346 4.0502 0.00000 347 4.0522 0.00000 348 4.0914 0.00000 349 4.1210 0.00000 350 4.1359 0.00000 351 4.1806 0.00000 352 4.1858 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8118 2.00000 2 -33.3026 2.00000 3 -33.2286 2.00000 4 -33.2285 2.00000 5 -32.6353 2.00000 6 -32.5519 2.00000 7 -32.3238 2.00000 8 -32.3233 2.00000 9 -27.4986 2.00000 10 -27.4913 2.00000 11 -27.1234 2.00000 12 -27.1160 2.00000 13 -25.5468 2.00000 14 -25.5404 2.00000 15 -25.4458 2.00000 16 -25.4403 2.00000 17 -24.9973 2.00000 18 -24.9954 2.00000 19 -24.7932 2.00000 20 -24.7903 2.00000 21 -24.7568 2.00000 22 -24.7550 2.00000 23 -24.5209 2.00000 24 -24.5191 2.00000 25 -24.2257 2.00000 26 -24.1057 2.00000 27 -23.7342 2.00000 28 -23.7052 2.00000 29 -23.6992 2.00000 30 -23.6838 2.00000 31 -23.3991 2.00000 32 -23.3371 2.00000 33 -23.3235 2.00000 34 -23.3034 2.00000 35 -23.2982 2.00000 36 -23.2636 2.00000 37 -23.1900 2.00000 38 -23.1740 2.00000 39 -23.0779 2.00000 40 -23.0726 2.00000 41 -23.0269 2.00000 42 -22.9683 2.00000 43 -22.9128 2.00000 44 -22.9022 2.00000 45 -22.8567 2.00000 46 -22.7886 2.00000 47 -22.7812 2.00000 48 -22.7628 2.00000 49 -22.7550 2.00000 50 -22.4193 2.00000 51 -21.4742 2.00000 52 -21.4631 2.00000 53 -21.3771 2.00000 54 -21.3766 2.00000 55 -21.3545 2.00000 56 -21.3414 2.00000 57 -21.3199 2.00000 58 -21.3012 2.00000 59 -21.2664 2.00000 60 -21.2498 2.00000 61 -21.2465 2.00000 62 -21.2295 2.00000 63 -18.0135 2.00000 64 -17.8971 2.00000 65 -17.8287 2.00000 66 -17.7915 2.00000 67 -17.7837 2.00000 68 -17.6922 2.00000 69 -17.6805 2.00000 70 -17.3232 2.00000 71 -17.2528 2.00000 72 -17.1606 2.00000 73 -17.1472 2.00000 74 -16.8317 2.00000 75 -16.7870 2.00000 76 -16.7716 2.00000 77 -16.7449 2.00000 78 -16.7310 2.00000 79 -16.7231 2.00000 80 -16.6558 2.00000 81 -16.6546 2.00000 82 -16.5613 2.00000 83 -16.1610 2.00000 84 -16.1528 2.00000 85 -16.0881 2.00000 86 -16.0650 2.00000 87 -16.0529 2.00000 88 -16.0331 2.00000 89 -15.8850 2.00000 90 -15.8690 2.00000 91 -15.8466 2.00000 92 -15.8379 2.00000 93 -15.8279 2.00000 94 -15.8219 2.00000 95 -13.4153 2.00000 96 -13.2599 2.00000 97 -13.1900 2.00000 98 -13.1175 2.00000 99 -13.0475 2.00000 100 -12.8991 2.00000 101 -12.6551 2.00000 102 -12.5614 2.00000 103 -12.4060 2.00000 104 -12.3572 2.00000 105 -12.2386 2.00000 106 -12.2248 2.00000 107 -12.1697 2.00000 108 -12.0130 2.00000 109 -11.8609 2.00000 110 -11.8564 2.00000 111 -11.7424 2.00000 112 -11.6488 2.00000 113 -11.6173 2.00000 114 -11.5213 2.00000 115 -11.5205 2.00000 116 -11.3400 2.00000 117 -11.3217 2.00000 118 -11.2003 2.00000 119 -11.0939 2.00000 120 -11.0561 2.00000 121 -10.9232 2.00000 122 -10.8925 2.00000 123 -10.8827 2.00000 124 -10.8374 2.00000 125 -10.7944 2.00000 126 -10.7902 2.00000 127 -10.7370 2.00000 128 -10.6568 2.00000 129 -10.5855 2.00000 130 -10.5655 2.00000 131 -10.4319 2.00000 132 -10.4287 2.00000 133 -10.3734 2.00000 134 -10.1778 2.00000 135 -10.1666 2.00000 136 -10.0887 2.00000 137 -10.0880 2.00000 138 -10.0600 2.00000 139 -9.9792 2.00000 140 -9.9371 2.00000 141 -9.7117 2.00000 142 -9.6762 2.00000 143 -9.5340 2.00000 144 -9.4302 2.00000 145 -9.3989 2.00000 146 -9.3598 2.00000 147 -9.2992 2.00000 148 -9.2633 2.00000 149 -9.1157 2.00000 150 -9.0328 2.00000 151 -8.9611 2.00000 152 -8.9297 2.00000 153 -8.8771 2.00000 154 -8.6781 2.00000 155 -8.4501 2.00000 156 -8.4020 2.00000 157 -8.3747 2.00000 158 -8.2860 2.00000 159 -8.2079 2.00000 160 -8.1485 2.00000 161 -7.9868 2.00000 162 -7.9761 2.00000 163 -7.9514 2.00000 164 -7.9411 2.00000 165 -7.9113 2.00000 166 -7.8356 2.00000 167 -7.7690 2.00000 168 -7.7618 2.00000 169 -7.7270 2.00000 170 -7.6385 2.00000 171 -7.6291 2.00000 172 -7.5684 2.00000 173 -7.4996 2.00000 174 -7.4818 2.00000 175 -7.4727 2.00000 176 -7.4118 2.00000 177 -7.3936 2.00000 178 -7.2834 2.00000 179 -7.2273 2.00000 180 -7.2084 2.00000 181 -7.1767 2.00000 182 -7.1637 2.00000 183 -7.1172 2.00000 184 -7.0841 2.00000 185 -7.0650 2.00000 186 -7.0411 2.00000 187 -7.0233 2.00000 188 -6.9418 2.00000 189 -6.9376 2.00000 190 -6.8962 2.00000 191 -6.8952 2.00000 192 -6.8187 2.00000 193 -6.8145 2.00000 194 -6.7254 2.00000 195 -6.7230 2.00000 196 -6.7016 2.00000 197 -6.6607 2.00000 198 -6.5466 2.00000 199 -6.4562 2.00000 200 -6.3926 2.00000 201 -6.3418 2.00000 202 -6.3155 2.00000 203 -6.2667 2.00000 204 -6.2289 2.00000 205 -6.1983 2.00000 206 -6.1453 2.00000 207 -6.1129 2.00000 208 -6.0978 2.00000 209 -6.0628 2.00000 210 -6.0442 2.00000 211 -6.0405 2.00000 212 -6.0389 2.00000 213 -6.0229 2.00000 214 -6.0130 2.00000 215 -5.9956 2.00000 216 -5.9857 2.00000 217 -5.9730 2.00000 218 -5.9700 2.00000 219 -5.9456 2.00000 220 -5.9139 2.00000 221 -5.8702 2.00000 222 -5.8585 2.00000 223 -5.8525 2.00000 224 -5.8231 2.00000 225 -5.7942 2.00000 226 -5.7743 2.00000 227 -5.7701 2.00000 228 -5.7575 2.00000 229 -5.7318 2.00000 230 -5.6872 2.00000 231 -5.6660 2.00000 232 -5.6367 2.00000 233 -5.5988 2.00000 234 -5.4929 2.00000 235 -5.4695 2.00000 236 -5.4664 2.00000 237 -5.3800 2.00000 238 -5.3318 2.00000 239 -5.2689 2.00000 240 -5.2659 2.00000 241 -5.1777 2.00000 242 -5.1664 2.00000 243 -5.1651 2.00000 244 -5.1490 2.00000 245 -5.1449 2.00000 246 -5.1129 2.00000 247 -5.1125 2.00000 248 -5.1004 2.00000 249 -5.0753 2.00000 250 -5.0462 2.00000 251 -5.0337 2.00000 252 -5.0058 2.00000 253 -5.0021 2.00000 254 -4.9589 2.00000 255 -4.9034 2.00000 256 -4.9009 2.00000 257 -4.8805 2.00000 258 -4.8740 2.00000 259 -4.8191 2.00000 260 -4.8007 2.00000 261 -4.7814 2.00000 262 -4.7453 2.00000 263 -4.7280 2.00000 264 -4.6988 2.00000 265 -4.6823 2.00000 266 -4.5673 2.00000 267 -4.4645 2.00000 268 -4.3643 2.00000 269 -3.8275 2.00000 270 -3.6608 2.00000 271 -3.6488 2.00000 272 -3.5104 2.00000 273 -3.1323 2.00000 274 -3.0848 2.00000 275 -3.0694 2.00000 276 -3.0516 2.00000 277 -3.0068 2.00000 278 -2.9456 2.00000 279 -2.9413 2.00000 280 -2.9234 2.00000 281 -0.0800 0.00000 282 -0.0422 0.00000 283 0.5410 0.00000 284 0.7122 0.00000 285 0.7401 0.00000 286 0.8990 0.00000 287 0.9335 0.00000 288 1.2249 0.00000 289 1.6073 0.00000 290 1.7068 0.00000 291 1.7171 0.00000 292 1.7759 0.00000 293 1.8595 0.00000 294 1.8813 0.00000 295 1.9657 0.00000 296 2.0793 0.00000 297 2.1115 0.00000 298 2.1424 0.00000 299 2.2230 0.00000 300 2.3489 0.00000 301 2.3757 0.00000 302 2.4194 0.00000 303 2.5110 0.00000 304 2.5421 0.00000 305 2.5862 0.00000 306 2.6388 0.00000 307 2.6843 0.00000 308 2.6849 0.00000 309 2.7687 0.00000 310 2.7952 0.00000 311 2.8323 0.00000 312 2.8994 0.00000 313 2.9134 0.00000 314 2.9986 0.00000 315 3.0240 0.00000 316 3.1041 0.00000 317 3.1700 0.00000 318 3.1762 0.00000 319 3.2192 0.00000 320 3.2316 0.00000 321 3.2430 0.00000 322 3.2712 0.00000 323 3.2739 0.00000 324 3.3593 0.00000 325 3.3906 0.00000 326 3.4193 0.00000 327 3.4582 0.00000 328 3.4744 0.00000 329 3.5407 0.00000 330 3.5881 0.00000 331 3.6134 0.00000 332 3.6511 0.00000 333 3.6751 0.00000 334 3.7332 0.00000 335 3.7544 0.00000 336 3.7604 0.00000 337 3.7700 0.00000 338 3.8063 0.00000 339 3.8132 0.00000 340 3.8254 0.00000 341 3.8708 0.00000 342 3.8942 0.00000 343 3.9205 0.00000 344 3.9311 0.00000 345 3.9749 0.00000 346 4.0516 0.00000 347 4.0617 0.00000 348 4.1015 0.00000 349 4.1157 0.00000 350 4.1276 0.00000 351 4.1675 0.00000 352 4.1751 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.522 -1.097 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.097 -1.334 0.000 0.003 -0.002 0.000 0.003 -0.002 0.000 0.000 -18.266 0.000 -0.000 -17.966 0.000 -0.000 0.001 0.003 0.000 -18.270 0.007 0.000 -17.971 0.007 -0.001 -0.002 -0.000 0.007 -18.263 -0.000 0.007 -17.963 0.000 0.000 -17.966 0.000 -0.000 -17.664 0.000 -0.000 0.001 0.003 0.000 -17.971 0.007 0.000 -17.669 0.006 -0.001 -0.002 -0.000 0.007 -17.963 -0.000 0.006 -17.662 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 0.000 0.000 0.002 0.000 -0.000 0.002 0.000 -0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.006 0.001 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.046 -0.021 0.000 -0.047 0.022 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.197 0.000 -0.226 0.093 0.000 0.192 -0.079 0.000 0.000 -0.008 0.007 0.001 0.000 0.000 3.140 0.000 0.000 -1.130 0.000 0.000 0.057 -0.037 0.000 0.000 0.000 0.046 -0.226 0.000 2.639 0.361 0.000 -0.689 -0.290 0.000 0.000 -0.042 0.007 0.007 -0.021 0.093 0.000 0.361 3.155 0.000 -0.290 -1.126 0.000 0.000 -0.014 -0.025 -0.026 0.000 0.000 -1.130 0.000 0.000 1.130 0.000 0.000 -0.049 0.030 0.000 0.000 0.000 -0.047 0.192 0.000 -0.689 -0.290 0.000 0.747 0.221 0.000 0.000 0.033 -0.005 -0.006 0.022 -0.079 0.000 -0.290 -1.126 0.000 0.221 1.106 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.057 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.037 0.000 0.000 0.030 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.042 -0.014 0.000 0.033 0.012 0.000 0.000 0.005 -0.001 -0.000 -0.004 0.007 0.000 0.007 -0.025 0.000 -0.005 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.007 -0.026 0.000 -0.006 0.025 0.000 0.000 -0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130484 Edisp (eV): -9.53349 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127561.53565126833.02094************ 0.00000 0.00000 701.94905 Hartree136565.83571136528.27637************ -0.00000 -0.00000 438.42778 E(xc) -2505.59077 -2509.44755 -2506.62703 0.00000 0.00000 2.12168 Local ************************254966.95588 -0.00000 0.00000 -1092.25290 n-local -683.12822 -691.82549 -680.53892 0.00000 0.00000 -2.86539 augment 154.29930 169.97644 156.12810 0.00000 0.00000 -2.54474 Kinetic 10154.33453 10373.94253 10181.00588 -0.00000 0.00000 -45.21042 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.69737 -11.24277 -8.36807 -0.00000 0.00000 0.42283 ------------------------------------------------------------------------------------- Total -5.37401 -5.96816 -3.04153 0.00000 0.00000 0.04789 in kB -2.23403 -2.48102 -1.26439 0.00000 0.00000 0.01991 external pressure = -1.99 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.609E+02 0.719E-11 0.133E+04 0.603E+02 -.169E-13 -.133E+04 0.598E+00 0.000E+00 -.134E+01 0.149E-02 0.326E-12 -.282E-02 -.489E+02 0.195E-11 0.871E+03 0.484E+02 0.442E-13 -.868E+03 0.459E+00 0.000E+00 -.321E+01 0.520E-03 0.119E-12 -.331E-02 0.875E+02 -.648E+02 0.674E+03 -.877E+02 0.644E+02 -.671E+03 0.123E+00 0.363E+00 -.245E+01 0.887E-03 0.197E-02 -.860E-03 0.875E+02 0.648E+02 0.674E+03 -.877E+02 -.644E+02 -.671E+03 0.123E+00 -.363E+00 -.245E+01 0.887E-03 -.197E-02 -.860E-03 -.857E+02 0.418E-12 0.774E+03 0.853E+02 0.111E-13 -.773E+03 0.363E+00 0.000E+00 -.620E+00 -.149E-02 -.610E-12 -.968E-03 -.592E+02 -.382E-12 0.135E+04 0.579E+02 -.882E-15 -.134E+04 0.128E+01 0.000E+00 -.253E+01 -.248E-03 -.112E-11 -.153E-02 -.489E+01 -.465E+02 0.135E+04 0.603E+01 0.469E+02 -.135E+04 -.105E+01 -.410E+00 -.305E+01 -.150E-02 -.596E-04 -.462E-02 -.489E+01 0.465E+02 0.135E+04 0.603E+01 -.469E+02 -.135E+04 -.105E+01 0.410E+00 -.305E+01 -.150E-02 0.596E-04 -.462E-02 -.556E+01 0.213E+02 0.231E+03 0.523E+01 -.206E+02 -.230E+03 0.329E+00 -.629E+00 -.110E+01 0.136E-04 0.645E-04 -.387E-03 -.556E+01 -.213E+02 0.231E+03 0.523E+01 0.206E+02 -.230E+03 0.329E+00 0.629E+00 -.110E+01 0.136E-04 -.645E-04 -.387E-03 -.134E+02 0.650E+01 -.130E+03 0.133E+02 -.589E+01 0.132E+03 0.571E-01 -.604E+00 -.195E+01 -.415E-03 -.214E-03 0.912E-03 -.134E+02 -.650E+01 -.130E+03 0.133E+02 0.589E+01 0.132E+03 0.571E-01 0.604E+00 -.195E+01 -.415E-03 0.214E-03 0.912E-03 0.105E+02 0.273E-12 -.153E+03 -.109E+02 0.192E-14 0.154E+03 0.336E+00 0.000E+00 -.148E+01 0.854E-04 -.193E-13 0.834E-03 0.483E+01 -.254E-12 -.137E+03 -.457E+01 0.651E-14 0.138E+03 -.253E+00 0.000E+00 -.128E+01 -.591E-03 -.205E-13 0.102E-02 -.582E+00 0.182E+02 -.152E+03 0.304E+00 -.181E+02 0.154E+03 0.272E+00 -.776E-01 -.186E+01 0.487E-03 0.117E-03 0.679E-03 -.582E+00 -.182E+02 -.152E+03 0.304E+00 0.181E+02 0.154E+03 0.272E+00 0.776E-01 -.186E+01 0.487E-03 -.117E-03 0.679E-03 0.564E+01 0.266E+02 0.789E+02 -.587E+01 -.287E+02 -.748E+02 0.201E+00 0.205E+01 -.412E+01 0.596E-03 0.976E-03 -.385E-03 0.564E+01 -.266E+02 0.789E+02 -.587E+01 0.287E+02 -.748E+02 0.201E+00 -.205E+01 -.412E+01 0.596E-03 -.976E-03 -.385E-03 -.217E+01 0.128E+02 0.106E+03 0.351E+01 -.134E+02 -.106E+03 -.130E+01 0.597E+00 -.494E+00 0.324E-03 0.139E-02 0.291E-02 -.217E+01 -.128E+02 0.106E+03 0.351E+01 0.134E+02 -.106E+03 -.130E+01 -.597E+00 -.494E+00 0.324E-03 -.139E-02 0.291E-02 0.217E+02 0.427E+02 -.859E+03 -.200E+02 -.433E+02 0.866E+03 -.177E+01 0.514E+00 -.707E+01 0.244E-03 -.760E-03 0.525E-02 0.217E+02 -.427E+02 -.859E+03 -.200E+02 0.433E+02 0.866E+03 -.177E+01 -.514E+00 -.707E+01 0.244E-03 0.760E-03 0.525E-02 -.696E+01 0.155E+02 -.847E+03 0.777E+01 -.142E+02 0.854E+03 -.857E+00 -.131E+01 -.771E+01 -.291E-02 -.111E-02 0.537E-02 -.696E+01 -.155E+02 -.847E+03 0.777E+01 0.142E+02 0.854E+03 -.857E+00 0.131E+01 -.771E+01 -.291E-02 0.111E-02 0.537E-02 0.128E+02 0.246E-11 0.864E+03 -.127E+02 -.939E-15 -.864E+03 -.164E+00 0.000E+00 0.114E+00 -.472E-03 -.277E-13 -.242E-02 -.669E+02 0.825E-12 0.288E+03 0.670E+02 0.192E-13 -.287E+03 -.159E+00 0.000E+00 -.797E+00 0.189E-02 0.373E-12 -.320E-03 -.480E+02 -.545E+02 0.622E+03 0.485E+02 0.547E+02 -.621E+03 -.343E+00 -.246E+00 -.698E+00 -.118E-02 0.112E-02 -.116E-02 -.480E+02 0.545E+02 0.622E+03 0.485E+02 -.547E+02 -.621E+03 -.343E+00 0.246E+00 -.698E+00 -.118E-02 -.112E-02 -.116E-02 0.133E+02 0.743E-12 0.100E+04 -.127E+02 0.311E-13 -.100E+04 -.595E+00 0.000E+00 0.553E+00 -.504E-04 -.833E-12 0.220E-03 0.273E+02 0.113E-11 0.110E+04 -.278E+02 -.448E-15 -.110E+04 0.563E+00 0.000E+00 0.617E+00 -.251E-03 -.988E-12 -.222E-03 0.478E+02 -.347E+02 0.110E+04 -.484E+02 0.350E+02 -.110E+04 0.527E+00 -.382E+00 0.103E+01 0.770E-03 -.481E-04 -.255E-02 0.478E+02 0.347E+02 0.110E+04 -.484E+02 -.350E+02 -.110E+04 0.527E+00 0.382E+00 0.103E+01 0.770E-03 0.481E-04 -.255E-02 -.140E+03 -.145E+03 -.144E+03 0.165E+03 0.174E+03 0.162E+03 -.254E+02 -.292E+02 -.181E+02 -.879E-04 -.337E-02 -.274E-02 -.140E+03 0.145E+03 -.144E+03 0.165E+03 -.174E+03 0.162E+03 -.254E+02 0.292E+02 -.181E+02 -.879E-04 0.337E-02 -.274E-02 -.128E+03 0.247E+03 -.280E+02 0.155E+03 -.283E+03 0.338E+02 -.270E+02 0.360E+02 -.588E+01 -.104E-02 0.100E-02 0.189E-02 -.128E+03 -.247E+03 -.280E+02 0.155E+03 0.283E+03 0.338E+02 -.270E+02 -.360E+02 -.588E+01 -.104E-02 -.100E-02 0.189E-02 0.236E+03 0.619E+02 -.131E+03 -.278E+03 -.683E+02 0.147E+03 0.425E+02 0.646E+01 -.161E+02 0.171E-02 -.213E-02 0.148E-02 0.236E+03 -.619E+02 -.131E+03 -.278E+03 0.683E+02 0.147E+03 0.425E+02 -.646E+01 -.161E+02 0.171E-02 0.213E-02 0.148E-02 -.909E+02 -.199E+03 -.853E+02 0.105E+03 0.237E+03 0.969E+02 -.142E+02 -.380E+02 -.117E+02 -.169E-02 -.694E-06 0.189E-02 -.909E+02 0.199E+03 -.853E+02 0.105E+03 -.237E+03 0.969E+02 -.142E+02 0.380E+02 -.117E+02 -.169E-02 0.694E-06 0.189E-02 -.629E+02 0.217E+03 -.657E+02 0.709E+02 -.257E+03 0.774E+02 -.803E+01 0.400E+02 -.118E+02 -.366E-02 0.187E-02 -.327E-02 -.629E+02 -.217E+03 -.657E+02 0.709E+02 0.257E+03 0.774E+02 -.803E+01 -.400E+02 -.118E+02 -.366E-02 -.187E-02 -.327E-02 0.204E+03 -.337E+02 0.991E+01 -.242E+03 0.452E+02 -.277E+01 0.376E+02 -.115E+02 -.717E+01 0.316E-02 0.190E-02 -.832E-04 0.204E+03 0.337E+02 0.991E+01 -.242E+03 -.452E+02 -.277E+01 0.376E+02 0.115E+02 -.717E+01 0.316E-02 -.190E-02 -.832E-04 0.157E+02 -.200E+02 0.611E+03 -.211E+02 0.305E+02 -.644E+03 0.537E+01 -.105E+02 0.329E+02 0.177E-02 -.139E-02 -.810E-03 0.157E+02 0.200E+02 0.611E+03 -.211E+02 -.305E+02 -.644E+03 0.537E+01 0.105E+02 0.329E+02 0.177E-02 0.139E-02 -.810E-03 -.673E+02 0.184E+02 0.653E+03 0.753E+02 -.175E+02 -.695E+03 -.796E+01 -.967E+00 0.413E+02 -.106E-03 0.123E-02 0.272E-02 -.673E+02 -.184E+02 0.653E+03 0.753E+02 0.175E+02 -.695E+03 -.796E+01 0.967E+00 0.413E+02 -.106E-03 -.123E-02 0.272E-02 0.130E+03 0.778E-12 -.165E+03 -.942E+02 0.179E-13 0.181E+03 -.363E+02 0.000E+00 -.160E+02 -.400E-02 0.231E-13 0.658E-02 -.370E+02 0.454E+02 0.626E+03 0.589E+02 -.276E+02 -.632E+03 -.220E+02 -.178E+02 0.542E+01 0.169E-02 -.236E-02 -.357E-02 -.370E+02 -.454E+02 0.626E+03 0.589E+02 0.276E+02 -.632E+03 -.220E+02 0.178E+02 0.542E+01 0.169E-02 0.236E-02 -.357E-02 -.186E+03 -.113E+03 -.221E+03 0.208E+03 0.110E+03 0.258E+03 -.219E+02 0.284E+01 -.368E+02 -.289E-02 0.168E-02 0.188E-02 -.186E+03 0.113E+03 -.221E+03 0.208E+03 -.110E+03 0.258E+03 -.219E+02 -.284E+01 -.368E+02 -.289E-02 -.168E-02 0.188E-02 -.230E+02 0.156E+03 -.303E+03 -.514E+01 -.148E+03 0.329E+03 0.282E+02 -.797E+01 -.259E+02 0.300E-02 -.485E-03 0.598E-02 -.230E+02 -.156E+03 -.303E+03 -.514E+01 0.148E+03 0.329E+03 0.282E+02 0.797E+01 -.259E+02 0.300E-02 0.485E-03 0.598E-02 0.478E+02 0.672E+02 0.541E+03 -.578E+02 -.423E+02 -.557E+03 0.997E+01 -.249E+02 0.160E+02 -.140E-02 -.136E-02 -.156E-02 0.478E+02 -.672E+02 0.541E+03 -.578E+02 0.423E+02 -.557E+03 0.997E+01 0.249E+02 0.160E+02 -.140E-02 0.136E-02 -.156E-02 0.731E+02 -.250E+03 -.650E+03 -.835E+02 0.284E+03 0.638E+03 0.104E+02 -.346E+02 0.115E+02 0.311E-03 -.325E-04 -.163E-03 0.731E+02 0.250E+03 -.650E+03 -.835E+02 -.284E+03 0.638E+03 0.104E+02 0.346E+02 0.115E+02 0.311E-03 0.325E-04 -.163E-03 0.133E+03 0.287E+03 -.749E+03 -.149E+03 -.320E+03 0.743E+03 0.161E+02 0.334E+02 0.621E+01 0.861E-03 -.297E-02 0.556E-02 0.133E+03 -.287E+03 -.749E+03 -.149E+03 0.320E+03 0.743E+03 0.161E+02 -.334E+02 0.621E+01 0.861E-03 0.297E-02 0.556E-02 -.260E+03 0.206E+02 -.652E+03 0.296E+03 -.155E+02 0.638E+03 -.360E+02 -.522E+01 0.138E+02 0.275E-02 -.230E-03 0.435E-02 -.260E+03 -.206E+02 -.652E+03 0.296E+03 0.155E+02 0.638E+03 -.360E+02 0.522E+01 0.138E+02 0.275E-02 0.230E-03 0.435E-02 0.183E+03 -.197E+03 -.724E+03 -.204E+03 0.225E+03 0.716E+03 0.208E+02 -.278E+02 0.831E+01 -.193E-03 0.364E-02 0.196E-02 0.183E+03 0.197E+03 -.724E+03 -.204E+03 -.225E+03 0.716E+03 0.208E+02 0.278E+02 0.831E+01 -.193E-03 -.364E-02 0.196E-02 0.134E+03 0.220E+03 -.661E+03 -.151E+03 -.247E+03 0.649E+03 0.171E+02 0.263E+02 0.111E+02 -.158E-02 -.872E-03 0.212E-02 0.134E+03 -.220E+03 -.661E+03 -.151E+03 0.247E+03 0.649E+03 0.171E+02 -.263E+02 0.111E+02 -.158E-02 0.872E-03 0.212E-02 -.280E+03 0.534E+02 -.747E+03 0.320E+03 -.607E+02 0.742E+03 -.400E+02 0.738E+01 0.522E+01 0.588E-03 -.122E-02 0.325E-02 -.280E+03 -.534E+02 -.747E+03 0.320E+03 0.607E+02 0.742E+03 -.400E+02 -.738E+01 0.522E+01 0.588E-03 0.122E-02 0.325E-02 -.882E+00 0.479E+02 -.125E+04 0.552E+01 -.469E+02 0.131E+04 -.463E+01 -.991E+00 -.533E+02 0.131E-03 0.326E-03 0.308E-02 -.882E+00 -.479E+02 -.125E+04 0.552E+01 0.469E+02 0.131E+04 -.463E+01 0.991E+00 -.533E+02 0.131E-03 -.326E-03 0.308E-02 0.326E+02 0.208E+02 -.125E+04 -.397E+02 -.218E+02 0.130E+04 0.714E+01 0.934E+00 -.536E+02 -.144E-02 0.174E-02 0.412E-02 0.326E+02 -.208E+02 -.125E+04 -.397E+02 0.218E+02 0.130E+04 0.714E+01 -.934E+00 -.536E+02 -.144E-02 -.174E-02 0.412E-02 -.129E+03 0.416E-11 -.600E+03 0.982E+02 -.154E-13 0.581E+03 0.312E+02 0.000E+00 0.185E+02 0.989E-03 -.907E-13 -.166E-02 0.139E+03 0.109E-11 -.260E+03 -.104E+03 0.127E-13 0.269E+03 -.355E+02 0.000E+00 -.865E+01 0.175E-02 -.393E-12 0.189E-02 -.144E+03 0.110E-11 -.570E+03 0.113E+03 -.704E-14 0.560E+03 0.309E+02 0.000E+00 0.105E+02 -.305E-02 -.656E-13 0.299E-02 -.237E+01 -.660E+02 0.901E+03 -.591E+01 0.983E+02 -.907E+03 0.831E+01 -.323E+02 0.555E+01 -.120E-02 0.173E-03 -.109E-02 -.237E+01 0.660E+02 0.901E+03 -.591E+01 -.983E+02 -.907E+03 0.831E+01 0.323E+02 0.555E+01 -.120E-02 -.173E-03 -.109E-02 0.125E+03 -.128E+03 -.573E+03 -.124E+03 0.127E+03 0.534E+03 -.472E+00 0.823E+00 0.384E+02 0.305E-02 -.377E-03 -.955E-03 0.125E+03 0.128E+03 -.573E+03 -.124E+03 -.127E+03 0.534E+03 -.472E+00 -.823E+00 0.384E+02 0.305E-02 0.377E-03 -.955E-03 0.101E+03 0.168E+03 -.539E+03 -.108E+03 -.169E+03 0.503E+03 0.711E+01 0.116E+01 0.356E+02 0.163E-02 -.356E-03 0.448E-02 0.101E+03 -.168E+03 -.539E+03 -.108E+03 0.169E+03 0.503E+03 0.711E+01 -.116E+01 0.356E+02 0.163E-02 0.356E-03 0.448E-02 0.139E+02 0.451E+01 0.866E+03 0.713E+01 0.524E+01 -.842E+03 -.210E+02 -.973E+01 -.238E+02 -.105E-02 0.126E-02 -.417E-03 0.139E+02 -.451E+01 0.866E+03 0.713E+01 -.524E+01 -.842E+03 -.210E+02 0.973E+01 -.238E+02 -.105E-02 -.126E-02 -.417E-03 0.624E+02 0.154E-11 0.277E+03 -.395E+02 0.107E-13 -.244E+03 -.230E+02 0.000E+00 -.322E+02 -.790E-03 -.462E-12 -.167E-02 -.133E+03 -.113E-11 -.943E+03 0.136E+03 0.113E-13 0.903E+03 -.345E+01 0.000E+00 0.400E+02 -.119E-01 0.144E-12 0.605E-02 0.410E+02 0.282E-12 0.885E+02 -.428E+02 -.336E-15 -.968E+02 0.174E+01 0.000E+00 0.831E+01 -.457E-03 0.659E-14 0.192E-03 0.909E+02 -.304E-12 -.896E+02 -.981E+02 0.358E-14 0.941E+02 0.718E+01 0.000E+00 -.453E+01 -.109E-05 0.173E-13 0.508E-03 0.533E+02 0.103E+02 0.150E+03 -.590E+02 -.105E+02 -.153E+03 0.575E+01 0.186E+00 0.379E+01 0.351E-03 -.715E-04 -.335E-03 0.533E+02 -.103E+02 0.150E+03 -.590E+02 0.105E+02 -.153E+03 0.575E+01 -.186E+00 0.379E+01 0.351E-03 0.715E-04 -.335E-03 -.162E+01 0.535E+02 0.307E+02 0.146E+01 -.588E+02 -.255E+02 0.139E+00 0.527E+01 -.517E+01 0.255E-03 -.202E-05 -.440E-03 -.162E+01 -.535E+02 0.307E+02 0.146E+01 0.588E+02 -.255E+02 0.139E+00 -.527E+01 -.517E+01 0.255E-03 0.202E-05 -.440E-03 -.427E+02 -.748E+01 0.730E+02 0.456E+02 0.590E+01 -.806E+02 -.286E+01 0.162E+01 0.755E+01 -.169E-03 0.161E-03 -.112E-03 -.427E+02 0.748E+01 0.730E+02 0.456E+02 -.590E+01 -.806E+02 -.286E+01 -.162E+01 0.755E+01 -.169E-03 -.161E-03 -.112E-03 0.199E+02 -.448E+02 -.175E+02 -.269E+02 0.482E+02 0.170E+02 0.703E+01 -.341E+01 0.562E+00 -.234E-03 0.531E-04 0.208E-03 0.199E+02 0.448E+02 -.175E+02 -.269E+02 -.482E+02 0.170E+02 0.703E+01 0.341E+01 0.562E+00 -.234E-03 -.531E-04 0.208E-03 -.648E+02 0.267E+02 -.632E+02 0.726E+02 -.257E+02 0.649E+02 -.783E+01 -.108E+01 -.164E+01 0.284E-03 -.716E-04 0.571E-03 -.648E+02 -.267E+02 -.632E+02 0.726E+02 0.257E+02 0.649E+02 -.783E+01 0.108E+01 -.164E+01 0.284E-03 0.716E-04 0.571E-03 -.390E+01 0.524E+02 0.521E+02 0.304E+01 -.564E+02 -.593E+02 0.891E+00 0.393E+01 0.722E+01 0.348E-03 -.225E-03 0.124E-03 -.390E+01 -.524E+02 0.521E+02 0.304E+01 0.564E+02 -.593E+02 0.891E+00 -.393E+01 0.722E+01 0.348E-03 0.225E-03 0.124E-03 0.896E+01 0.885E+02 0.979E+02 -.906E+01 -.964E+02 -.993E+02 0.111E+00 0.787E+01 0.132E+01 -.197E-03 0.157E-04 -.236E-03 0.896E+01 -.885E+02 0.979E+02 -.906E+01 0.964E+02 -.993E+02 0.111E+00 -.787E+01 0.132E+01 -.197E-03 -.157E-04 -.236E-03 -.152E+02 0.290E+01 0.137E+02 0.187E+02 -.174E+01 -.768E+01 -.348E+01 -.118E+01 -.601E+01 -.286E-03 -.766E-04 -.247E-03 -.152E+02 -.290E+01 0.137E+02 0.187E+02 0.174E+01 -.768E+01 -.348E+01 0.118E+01 -.601E+01 -.286E-03 0.766E-04 -.247E-03 -.348E+02 -.637E-13 -.220E+03 0.356E+02 0.905E-15 0.228E+03 -.735E+00 0.000E+00 -.854E+01 0.708E-04 -.280E-13 0.754E-03 -.948E+02 0.389E-12 -.578E+02 0.103E+03 -.247E-14 0.543E+02 -.778E+01 0.000E+00 0.352E+01 0.182E-03 0.429E-14 0.252E-03 0.441E+02 0.513E-13 0.532E+02 -.469E+02 -.130E-14 -.609E+02 0.273E+01 0.000E+00 0.765E+01 0.164E-03 -.763E-13 0.132E-04 -.396E+02 -.358E-12 -.180E+03 0.406E+02 0.714E-15 0.187E+03 -.103E+01 0.000E+00 -.699E+01 -.547E-03 0.149E-13 0.696E-03 0.936E+02 -.138E-12 -.115E+03 -.100E+03 0.418E-15 0.120E+03 0.668E+01 0.000E+00 -.521E+01 0.213E-03 -.345E-13 0.321E-03 -.105E+03 0.531E-14 -.527E+02 0.113E+03 0.371E-14 0.490E+02 -.765E+01 0.000E+00 0.369E+01 -.223E-03 -.210E-13 0.284E-03 -.508E+02 0.218E+02 0.969E+02 0.558E+02 -.242E+02 -.932E+02 -.509E+01 0.235E+01 -.378E+01 -.977E-04 -.502E-04 -.171E-03 -.508E+02 -.218E+02 0.969E+02 0.558E+02 0.242E+02 -.932E+02 -.509E+01 -.235E+01 -.378E+01 -.977E-04 0.502E-04 -.171E-03 0.196E+02 0.488E+02 0.193E+03 -.217E+02 -.549E+02 -.197E+03 0.209E+01 0.609E+01 0.400E+01 -.749E-04 -.442E-04 -.167E-03 0.196E+02 -.488E+02 0.193E+03 -.217E+02 0.549E+02 -.197E+03 0.209E+01 -.609E+01 0.400E+01 -.749E-04 0.442E-04 -.167E-03 0.628E+02 -.187E+02 -.167E+03 -.694E+02 0.168E+02 0.171E+03 0.663E+01 0.185E+01 -.446E+01 -.156E-03 -.102E-03 0.564E-03 0.628E+02 0.187E+02 -.167E+03 -.694E+02 -.168E+02 0.171E+03 0.663E+01 -.185E+01 -.446E+01 -.156E-03 0.102E-03 0.564E-03 -.967E+01 -.459E+02 -.162E+03 0.154E+02 0.493E+02 0.166E+03 -.577E+01 -.336E+01 -.382E+01 0.563E-03 0.127E-03 0.478E-03 -.967E+01 0.459E+02 -.162E+03 0.154E+02 -.493E+02 0.166E+03 -.577E+01 0.336E+01 -.382E+01 0.563E-03 -.127E-03 0.478E-03 0.451E+02 0.162E+02 -.188E+03 -.498E+02 -.136E+02 0.194E+03 0.465E+01 -.264E+01 -.617E+01 0.170E-03 -.980E-04 0.511E-03 0.451E+02 -.162E+02 -.188E+03 -.498E+02 0.136E+02 0.194E+03 0.465E+01 0.264E+01 -.617E+01 0.170E-03 0.980E-04 0.511E-03 -.114E+02 0.503E+02 -.134E+03 0.170E+02 -.534E+02 0.137E+03 -.560E+01 0.318E+01 -.228E+01 -.338E-03 -.539E-04 0.524E-03 -.114E+02 -.503E+02 -.134E+03 0.170E+02 0.534E+02 0.137E+03 -.560E+01 -.318E+01 -.228E+01 -.338E-03 0.539E-04 0.524E-03 0.176E+02 0.693E+02 0.167E+03 -.189E+02 -.769E+02 -.169E+03 0.127E+01 0.756E+01 0.165E+01 0.516E-05 -.378E-04 -.146E-03 0.176E+02 -.693E+02 0.167E+03 -.189E+02 0.769E+02 -.169E+03 0.127E+01 -.756E+01 0.165E+01 0.516E-05 0.378E-04 -.146E-03 0.457E+02 -.372E+02 0.198E+03 -.501E+02 0.421E+02 -.203E+03 0.441E+01 -.489E+01 0.437E+01 0.542E-04 0.343E-04 -.170E-03 0.457E+02 0.372E+02 0.198E+03 -.501E+02 -.421E+02 -.203E+03 0.441E+01 0.489E+01 0.437E+01 0.542E-04 -.343E-04 -.170E-03 -.169E+02 0.166E-12 0.146E+03 0.197E+02 -.522E-14 -.153E+03 -.278E+01 0.000E+00 0.679E+01 0.585E-04 -.755E-13 -.302E-03 0.631E+02 0.637E-12 -.207E+03 -.705E+02 0.163E-14 0.211E+03 0.744E+01 0.000E+00 -.407E+01 -.829E-04 0.139E-13 0.194E-03 0.849E+02 -.251E-12 0.525E+02 -.931E+02 -.316E-14 -.530E+02 0.819E+01 0.000E+00 0.565E+00 -.564E-05 -.683E-13 -.218E-03 -.820E+02 0.381E-12 -.208E+03 0.885E+02 0.669E-15 0.214E+03 -.651E+01 0.000E+00 -.554E+01 -.686E-03 0.231E-13 0.629E-03 ----------------------------------------------------------------------------------------------- 0.649E+02 0.427E-10 0.132E+03 -.938E-12 0.143E-12 -.159E-11 -.649E+02 0.000E+00 -.132E+03 -.133E-01 0.480E-12 0.805E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.93524 8.02780 1.57919 0.002947 0.000000 -0.009145 4.45561 8.02780 4.09537 -0.002555 0.000000 0.002401 5.59140 13.19137 4.55328 0.005210 0.005444 0.002608 5.59140 2.86423 4.55328 0.005210 -0.005444 0.002608 0.03376 0.00000 4.20346 -0.005673 0.000000 0.000925 3.42083 0.00000 1.33922 -0.002992 0.000000 0.003452 2.87697 4.95621 2.18811 -0.004449 -0.006466 0.002898 2.87697 11.09939 2.18811 -0.004449 0.006466 0.002898 8.88049 12.18457 3.26354 -0.009326 0.016625 0.000829 8.88049 3.87103 3.26354 -0.009326 -0.016625 0.000829 1.39449 12.18497 7.97624 0.006169 -0.000127 -0.002957 1.39449 3.87063 7.97624 0.006169 0.000127 -0.002957 8.39606 0.00000 8.23203 0.017282 0.000000 0.014839 3.46648 8.02780 7.98904 0.013131 0.000000 -0.010477 6.15174 11.80953 8.21175 0.006864 -0.012452 0.003437 6.15174 4.24607 8.21175 0.006864 0.012452 0.003437 8.52737 13.35824 6.15536 -0.042529 0.015301 0.018555 8.52737 2.69736 6.15536 -0.042529 -0.015301 0.018555 3.78735 10.75457 5.95170 0.022582 0.026583 0.059874 3.78735 5.30103 5.95170 0.022582 -0.026583 0.059874 8.52513 13.27863 9.89954 -0.039489 0.001924 -0.218474 8.52513 2.77697 9.89954 -0.039489 -0.001924 -0.218474 3.55991 10.75972 9.82107 -0.025138 0.050054 -0.032505 3.55991 5.29588 9.82107 -0.025138 -0.050054 -0.032505 1.37492 8.02780 2.79895 0.000672 0.000000 -0.006716 7.54335 8.02780 4.89783 0.006972 0.000000 -0.006976 2.77381 14.11952 3.69253 -0.006330 -0.003087 -0.004752 2.77381 1.93608 3.69253 -0.006330 0.003087 -0.004752 6.45509 0.00000 1.98952 0.004643 0.000000 -0.005020 0.41717 0.00000 1.02269 0.000755 0.000000 -0.001524 5.69391 5.70218 1.18289 0.002161 0.008623 -0.002753 5.69391 10.35342 1.18289 0.002161 -0.008623 -0.002753 4.73997 11.67981 6.60215 0.044597 0.002393 0.027114 4.73997 4.37579 6.60215 0.044597 -0.002393 0.027114 9.48550 12.28002 6.43996 0.025133 -0.011477 -0.001683 9.48550 3.77558 6.43996 0.025133 0.011477 -0.001683 7.18540 13.06406 6.66188 0.015288 0.003973 -0.014779 7.18540 2.99154 6.66188 0.015288 -0.003973 -0.014779 9.03492 14.68314 6.61028 0.007956 -0.008471 0.001230 9.03492 1.37246 6.61028 0.007956 0.008471 0.001230 3.98197 9.36510 6.41748 0.008929 -0.079081 0.038922 3.98197 6.69050 6.41748 0.008929 0.079081 0.038922 2.37698 11.21130 6.20384 -0.088572 0.020810 -0.012032 2.37698 4.84430 6.20384 -0.088572 -0.020810 -0.012032 8.41618 13.48893 4.62772 0.003868 -0.007879 -0.009056 8.41618 2.56667 4.62772 0.003868 0.007879 -0.009056 4.03484 10.77808 4.47452 0.005167 0.007588 -0.123064 4.03484 5.27752 4.47452 0.005167 -0.007588 -0.123064 1.50944 8.02780 7.10725 -0.028790 0.000000 -0.027726 7.79477 10.50910 3.21646 -0.005267 -0.022822 -0.011318 7.79477 5.54650 3.21646 -0.005267 0.022822 -0.011318 2.08989 14.01604 7.10240 0.000654 0.022928 0.011020 2.08989 2.03956 7.10240 0.000654 -0.022928 0.011020 7.28353 10.14252 7.48933 0.071113 -0.012799 -0.010337 7.28353 5.91308 7.48933 0.071113 0.012799 -0.010337 0.80442 10.99643 4.01020 0.015542 -0.000304 0.003904 0.80442 5.05917 4.01020 0.015542 0.000304 0.003904 2.96086 11.99323 9.17523 0.023709 -0.022094 0.011431 2.96086 4.06237 9.17523 0.023709 0.022094 0.011431 7.74633 12.06496 9.42774 0.039307 0.050237 0.019601 7.74633 3.99064 9.42774 0.039307 -0.050237 0.019601 0.24266 13.24480 9.19679 -0.044178 -0.010332 0.053773 0.24266 2.81080 9.19679 -0.044178 0.010332 0.053773 7.77413 14.50618 9.37919 0.014182 -0.046621 0.048960 7.77413 1.54942 9.37919 0.014182 0.046621 0.048960 2.84275 9.56881 9.15314 0.012645 -0.011950 0.015477 2.84275 6.48679 9.15314 0.012645 0.011950 0.015477 4.99415 10.71149 9.41908 0.003367 0.006937 -0.002902 4.99415 5.34411 9.41908 0.003367 -0.006937 -0.002902 8.64912 13.31630 11.33148 0.018621 0.016736 0.100606 8.64912 2.73930 11.33148 0.018621 -0.016736 0.100606 3.36832 10.73383 11.24461 -0.001864 -0.011943 -0.001104 3.36832 5.32177 11.24461 -0.001864 0.011943 -0.001104 5.35519 8.02780 8.73079 -0.004583 0.000000 -0.091102 6.51966 0.00000 7.33433 -0.014005 0.000000 -0.005932 0.74842 0.00000 8.81517 0.023252 0.000000 0.006707 0.59447 2.95689 2.00650 0.015431 -0.009246 -0.000966 0.59447 13.09871 2.00650 0.015431 0.009246 -0.000966 5.28381 13.63854 8.73649 -0.017455 -0.001434 0.017318 5.28381 2.41706 8.73649 -0.017455 0.001434 0.017318 0.41484 10.38632 8.60995 -0.012955 0.001697 0.024197 0.41484 5.66928 8.60995 -0.012955 -0.001697 0.024197 7.29872 3.10821 2.05809 0.014166 0.013652 0.013643 7.29872 12.94739 2.05809 0.014166 -0.013652 0.013643 5.35213 0.00000 4.81065 -0.056150 0.000000 0.019528 1.00437 0.00000 11.39662 -0.084591 0.000000 -0.037455 1.28826 8.02780 6.16371 0.012410 0.000000 0.006392 0.67368 8.02780 7.60279 -0.009456 0.000000 0.029419 6.94894 10.46423 2.66565 0.007028 0.002054 0.008945 6.94894 5.59137 2.66565 0.007028 -0.002054 0.008945 7.76004 9.78788 3.90605 -0.005244 0.003671 -0.008192 7.76004 6.26772 3.90605 -0.005244 -0.003671 -0.008192 2.40497 13.83226 6.19564 -0.005710 -0.002119 -0.005647 2.40497 2.22334 6.19564 -0.005710 0.002119 -0.005647 1.20295 14.44262 6.99510 0.006064 -0.007914 0.002265 1.20295 1.61298 6.99510 0.006064 0.007914 0.002265 8.24622 10.26240 7.66265 -0.042003 -0.001618 0.013516 8.24622 5.79320 7.66265 -0.042003 0.001618 0.013516 7.20122 9.68409 6.63233 -0.000984 0.001302 0.005278 7.20122 6.37151 6.63233 -0.000984 -0.001302 0.005278 0.79646 10.02349 3.85616 -0.002496 -0.010209 -0.006084 0.79646 6.03211 3.85616 -0.002496 0.010209 -0.006084 1.31434 11.14406 4.87320 0.000165 0.009530 0.009971 1.31434 4.91154 4.87320 0.000165 -0.009530 0.009971 5.45952 8.02780 9.69492 0.016337 0.000000 0.064799 6.24451 8.02780 8.34613 -0.013652 0.000000 -0.000564 6.17526 0.00000 6.41687 -0.002747 0.000000 -0.013187 0.91169 0.00000 9.80972 -0.027563 0.000000 0.010109 5.74206 0.00000 7.91658 -0.004340 0.000000 0.007296 1.62235 0.00000 8.39824 -0.002058 0.000000 -0.017333 1.35542 2.59769 2.57294 -0.012277 0.004347 -0.002763 1.35542 13.45791 2.57294 -0.012277 -0.004347 -0.002763 0.32411 2.14671 1.49113 -0.004158 0.005661 0.006869 0.32411 13.90889 1.49113 -0.004158 -0.005661 0.006869 4.50886 13.42751 9.29936 -0.010709 -0.005771 -0.015623 4.50886 2.62809 9.29936 -0.010709 0.005771 -0.015623 6.01219 14.06827 9.25912 0.019516 0.007123 -0.005454 6.01219 1.98733 9.25912 0.019516 -0.007123 -0.005454 9.47464 10.69659 9.36886 0.013892 -0.000587 -0.008422 9.47464 5.35901 9.36886 0.013892 0.000587 -0.008422 1.24574 9.92413 8.96914 0.006753 0.001831 -0.005794 1.24574 6.13147 8.96914 0.006753 -0.001831 -0.005794 7.12286 2.16039 1.83393 -0.009308 -0.007239 -0.005470 7.12286 13.89521 1.83393 -0.009308 0.007239 -0.005470 6.73806 3.70146 1.50240 -0.006490 -0.001878 0.000929 6.73806 12.35414 1.50240 -0.006490 0.001878 0.000929 5.70518 0.00000 3.87621 0.003693 0.000000 -0.010244 0.16586 0.00000 11.88809 -0.006176 0.000000 -0.008163 4.37751 0.00000 4.72155 0.046062 0.000000 0.007368 1.72525 0.00000 12.04095 0.038877 0.000000 0.056252 ----------------------------------------------------------------------------------- total drift: -0.039680 0.000000 0.016941 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4619474041 eV energy without entropy= -680.4619474041 energy(sigma->0) = -680.46194740 d Force =-0.5416477E-03[-0.145E-02, 0.362E-03] d Energy =-0.5371301E-03-0.452E-05 d Force = 0.1870378E+01[ 0.188E+01, 0.186E+01] d Ewald = 0.1870376E+01 0.189E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.9320564E-03 (-0.5075889E-01) number of electron 559.9999996 magnetization augmentation part 34.9574676 magnetization free energy = -0.670927521325E+03 energy without entropy= -0.670927521325E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1078220E-02 (-0.1252386E-02) number of electron 559.9999996 magnetization augmentation part 34.9585964 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0130 1.0130 free energy = -0.670928599545E+03 energy without entropy= -0.670928599545E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.7934486E-04 (-0.3659334E-04) number of electron 559.9999996 magnetization augmentation part 34.9582117 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5199 1.0235 2.0163 free energy = -0.670928520201E+03 energy without entropy= -0.670928520201E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3366746E-05 (-0.2842733E-04) number of electron 559.9999996 magnetization augmentation part 34.9577031 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3851 2.1984 0.9785 0.9785 free energy = -0.670928516834E+03 energy without entropy= -0.670928516834E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4536858E-05 (-0.6636055E-05) number of electron 559.9999996 magnetization augmentation part 34.9577031 magnetization free energy = -0.670928512297E+03 energy without entropy= -0.670928512297E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1103 2 -39.8241 3 -39.5823 4 -39.5823 5 -39.9193 6 -40.5880 7 -40.5044 8 -40.5044 9 -44.2089 10 -44.2089 11 -42.3806 12 -42.3806 13 -42.3345 14 -42.3738 15 -42.3110 16 -42.3110 17 -99.0697 18 -99.0697 19 -98.7374 20 -98.7374 21 -97.1078 22 -97.1078 23 -97.1928 24 -97.1928 25 -98.1919 26 -98.3755 27 -98.1965 28 -98.1965 29 -98.0991 30 -97.5102 31 -98.1440 32 -98.1440 33 -78.2776 34 -78.2776 35 -78.5256 36 -78.5256 37 -78.5080 38 -78.5080 39 -78.6833 40 -78.6833 41 -78.2848 42 -78.2848 43 -78.4210 44 -78.4210 45 -78.9675 46 -78.9675 47 -78.2693 48 -78.2693 49 -79.3859 50 -80.3081 51 -80.3081 52 -78.9155 53 -78.9155 54 -79.0283 55 -79.0283 56 -79.9999 57 -79.9999 58 -76.9908 59 -76.9908 60 -76.8834 61 -76.8834 62 -76.8300 63 -76.8300 64 -76.9887 65 -76.9887 66 -77.1792 67 -77.1792 68 -76.9096 69 -76.9096 70 -76.2037 71 -76.2037 72 -76.2673 73 -76.2673 74 -78.5332 75 -78.6384 76 -77.9823 77 -80.2151 78 -80.2151 79 -78.1539 80 -78.1539 81 -78.5209 82 -78.5209 83 -80.3560 84 -80.3560 85 -79.5565 86 -77.9559 87 -43.4477 88 -43.2152 89 -43.3164 90 -43.3164 91 -43.5506 92 -43.5506 93 -42.7818 94 -42.7818 95 -42.4198 96 -42.4198 97 -42.4477 98 -42.4477 99 -42.9067 100 -42.9067 101 -43.6467 102 -43.6467 103 -42.6609 104 -42.6609 105 -42.3575 106 -42.4956 107 -42.3535 108 -40.8686 109 -42.5764 110 -42.2757 111 -43.2236 112 -43.2236 113 -43.4029 114 -43.4029 115 -41.7554 116 -41.7554 117 -41.4317 118 -41.4317 119 -42.1304 120 -42.1304 121 -41.3616 122 -41.3616 123 -43.6709 124 -43.6709 125 -43.7893 126 -43.7893 127 -42.8958 128 -41.7484 129 -43.4295 130 -42.0385 E-fermi : -2.6577 XC(G=0): -3.8762 alpha+bet : -3.0568 Fermi energy: -2.6577440294 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8110 2.00000 2 -33.3029 2.00000 3 -33.2269 2.00000 4 -33.2269 2.00000 5 -32.6354 2.00000 6 -32.5520 2.00000 7 -32.3251 2.00000 8 -32.3247 2.00000 9 -27.4982 2.00000 10 -27.4909 2.00000 11 -27.1158 2.00000 12 -27.1083 2.00000 13 -25.5485 2.00000 14 -25.5421 2.00000 15 -25.4490 2.00000 16 -25.4435 2.00000 17 -24.9962 2.00000 18 -24.9943 2.00000 19 -24.7930 2.00000 20 -24.7902 2.00000 21 -24.7558 2.00000 22 -24.7540 2.00000 23 -24.5193 2.00000 24 -24.5175 2.00000 25 -24.2280 2.00000 26 -24.1077 2.00000 27 -23.7369 2.00000 28 -23.7083 2.00000 29 -23.7020 2.00000 30 -23.6869 2.00000 31 -23.3998 2.00000 32 -23.3401 2.00000 33 -23.3268 2.00000 34 -23.3026 2.00000 35 -23.2990 2.00000 36 -23.2582 2.00000 37 -23.1888 2.00000 38 -23.1731 2.00000 39 -23.0823 2.00000 40 -23.0759 2.00000 41 -23.0286 2.00000 42 -22.9711 2.00000 43 -22.9108 2.00000 44 -22.8984 2.00000 45 -22.8558 2.00000 46 -22.7815 2.00000 47 -22.7762 2.00000 48 -22.7609 2.00000 49 -22.7547 2.00000 50 -22.4170 2.00000 51 -21.4748 2.00000 52 -21.4636 2.00000 53 -21.3920 2.00000 54 -21.3878 2.00000 55 -21.3515 2.00000 56 -21.3388 2.00000 57 -21.3141 2.00000 58 -21.2966 2.00000 59 -21.2657 2.00000 60 -21.2485 2.00000 61 -21.2457 2.00000 62 -21.2317 2.00000 63 -18.0100 2.00000 64 -17.8979 2.00000 65 -17.8293 2.00000 66 -17.7981 2.00000 67 -17.7828 2.00000 68 -17.6863 2.00000 69 -17.6689 2.00000 70 -17.3229 2.00000 71 -17.2523 2.00000 72 -17.1789 2.00000 73 -17.1610 2.00000 74 -16.8319 2.00000 75 -16.7871 2.00000 76 -16.7702 2.00000 77 -16.7442 2.00000 78 -16.7293 2.00000 79 -16.7203 2.00000 80 -16.6553 2.00000 81 -16.6537 2.00000 82 -16.5409 2.00000 83 -16.1621 2.00000 84 -16.1522 2.00000 85 -16.0880 2.00000 86 -16.0637 2.00000 87 -16.0523 2.00000 88 -16.0330 2.00000 89 -15.8871 2.00000 90 -15.8699 2.00000 91 -15.8482 2.00000 92 -15.8412 2.00000 93 -15.8284 2.00000 94 -15.8231 2.00000 95 -13.4643 2.00000 96 -13.3087 2.00000 97 -13.1995 2.00000 98 -13.1155 2.00000 99 -12.9912 2.00000 100 -12.8219 2.00000 101 -12.6574 2.00000 102 -12.5600 2.00000 103 -12.4092 2.00000 104 -12.3590 2.00000 105 -12.2366 2.00000 106 -12.2251 2.00000 107 -12.1701 2.00000 108 -12.0180 2.00000 109 -11.8418 2.00000 110 -11.8299 2.00000 111 -11.7250 2.00000 112 -11.6556 2.00000 113 -11.6507 2.00000 114 -11.5958 2.00000 115 -11.5388 2.00000 116 -11.3494 2.00000 117 -11.3131 2.00000 118 -11.1712 2.00000 119 -11.0849 2.00000 120 -11.0187 2.00000 121 -10.9549 2.00000 122 -10.9444 2.00000 123 -10.8818 2.00000 124 -10.8390 2.00000 125 -10.7482 2.00000 126 -10.7432 2.00000 127 -10.6988 2.00000 128 -10.6516 2.00000 129 -10.5961 2.00000 130 -10.5892 2.00000 131 -10.4932 2.00000 132 -10.4116 2.00000 133 -10.3982 2.00000 134 -10.2146 2.00000 135 -10.1771 2.00000 136 -10.0967 2.00000 137 -10.0820 2.00000 138 -10.0575 2.00000 139 -9.9662 2.00000 140 -9.9442 2.00000 141 -9.6918 2.00000 142 -9.6534 2.00000 143 -9.5237 2.00000 144 -9.4269 2.00000 145 -9.3632 2.00000 146 -9.3624 2.00000 147 -9.3548 2.00000 148 -9.2682 2.00000 149 -9.2263 2.00000 150 -8.9697 2.00000 151 -8.9570 2.00000 152 -8.8936 2.00000 153 -8.8795 2.00000 154 -8.7054 2.00000 155 -8.4063 2.00000 156 -8.3653 2.00000 157 -8.3523 2.00000 158 -8.3114 2.00000 159 -8.2167 2.00000 160 -8.1550 2.00000 161 -8.0387 2.00000 162 -8.0018 2.00000 163 -7.9629 2.00000 164 -7.8896 2.00000 165 -7.8850 2.00000 166 -7.8346 2.00000 167 -7.8030 2.00000 168 -7.7688 2.00000 169 -7.7321 2.00000 170 -7.6553 2.00000 171 -7.6500 2.00000 172 -7.5807 2.00000 173 -7.5029 2.00000 174 -7.4548 2.00000 175 -7.4481 2.00000 176 -7.3356 2.00000 177 -7.3299 2.00000 178 -7.2887 2.00000 179 -7.2837 2.00000 180 -7.2442 2.00000 181 -7.2168 2.00000 182 -7.2034 2.00000 183 -7.1726 2.00000 184 -7.1054 2.00000 185 -7.0770 2.00000 186 -7.0666 2.00000 187 -6.9959 2.00000 188 -6.9752 2.00000 189 -6.9291 2.00000 190 -6.9083 2.00000 191 -6.9033 2.00000 192 -6.8375 2.00000 193 -6.7617 2.00000 194 -6.7156 2.00000 195 -6.6919 2.00000 196 -6.6536 2.00000 197 -6.6196 2.00000 198 -6.5486 2.00000 199 -6.4412 2.00000 200 -6.4242 2.00000 201 -6.4164 2.00000 202 -6.3482 2.00000 203 -6.2332 2.00000 204 -6.2314 2.00000 205 -6.2099 2.00000 206 -6.1333 2.00000 207 -6.1231 2.00000 208 -6.0910 2.00000 209 -6.0787 2.00000 210 -6.0702 2.00000 211 -6.0529 2.00000 212 -6.0366 2.00000 213 -6.0275 2.00000 214 -6.0065 2.00000 215 -6.0051 2.00000 216 -5.9872 2.00000 217 -5.9641 2.00000 218 -5.9351 2.00000 219 -5.9310 2.00000 220 -5.8907 2.00000 221 -5.8853 2.00000 222 -5.8761 2.00000 223 -5.8262 2.00000 224 -5.8229 2.00000 225 -5.7958 2.00000 226 -5.7761 2.00000 227 -5.7759 2.00000 228 -5.7276 2.00000 229 -5.7141 2.00000 230 -5.6787 2.00000 231 -5.6504 2.00000 232 -5.6366 2.00000 233 -5.6247 2.00000 234 -5.5318 2.00000 235 -5.5033 2.00000 236 -5.4706 2.00000 237 -5.3950 2.00000 238 -5.3093 2.00000 239 -5.2819 2.00000 240 -5.2506 2.00000 241 -5.2008 2.00000 242 -5.1713 2.00000 243 -5.1442 2.00000 244 -5.1401 2.00000 245 -5.1257 2.00000 246 -5.0942 2.00000 247 -5.0863 2.00000 248 -5.0784 2.00000 249 -5.0532 2.00000 250 -5.0349 2.00000 251 -5.0177 2.00000 252 -5.0103 2.00000 253 -4.9857 2.00000 254 -4.9825 2.00000 255 -4.9583 2.00000 256 -4.9126 2.00000 257 -4.8761 2.00000 258 -4.8259 2.00000 259 -4.8051 2.00000 260 -4.7960 2.00000 261 -4.7837 2.00000 262 -4.7347 2.00000 263 -4.7295 2.00000 264 -4.7032 2.00000 265 -4.6774 2.00000 266 -4.5713 2.00000 267 -4.4666 2.00000 268 -4.3624 2.00000 269 -3.8819 2.00000 270 -3.7089 2.00000 271 -3.6031 2.00000 272 -3.4640 2.00000 273 -3.1273 2.00000 274 -3.0728 2.00000 275 -3.0719 2.00000 276 -3.0432 2.00000 277 -3.0322 2.00000 278 -2.9521 2.00000 279 -2.9213 2.00000 280 -2.9048 2.00000 281 -0.5686 0.00000 282 0.2156 0.00000 283 0.2526 0.00000 284 0.7015 0.00000 285 1.1247 0.00000 286 1.1685 0.00000 287 1.1960 0.00000 288 1.3516 0.00000 289 1.4605 0.00000 290 1.5549 0.00000 291 1.7174 0.00000 292 1.7533 0.00000 293 1.8124 0.00000 294 1.8537 0.00000 295 1.9672 0.00000 296 2.0352 0.00000 297 2.0823 0.00000 298 2.1797 0.00000 299 2.2307 0.00000 300 2.2478 0.00000 301 2.3388 0.00000 302 2.3810 0.00000 303 2.4367 0.00000 304 2.4701 0.00000 305 2.5750 0.00000 306 2.6334 0.00000 307 2.7030 0.00000 308 2.7784 0.00000 309 2.7900 0.00000 310 2.8075 0.00000 311 2.8515 0.00000 312 2.8687 0.00000 313 2.9095 0.00000 314 2.9655 0.00000 315 3.0491 0.00000 316 3.0614 0.00000 317 3.1365 0.00000 318 3.1622 0.00000 319 3.1776 0.00000 320 3.2008 0.00000 321 3.2850 0.00000 322 3.2873 0.00000 323 3.3385 0.00000 324 3.3779 0.00000 325 3.4255 0.00000 326 3.4289 0.00000 327 3.5004 0.00000 328 3.5006 0.00000 329 3.5599 0.00000 330 3.5602 0.00000 331 3.6140 0.00000 332 3.6652 0.00000 333 3.6663 0.00000 334 3.7132 0.00000 335 3.7247 0.00000 336 3.7486 0.00000 337 3.7837 0.00000 338 3.8223 0.00000 339 3.8728 0.00000 340 3.8921 0.00000 341 3.9246 0.00000 342 3.9347 0.00000 343 3.9906 0.00000 344 4.0148 0.00000 345 4.0308 0.00000 346 4.0507 0.00000 347 4.0512 0.00000 348 4.0869 0.00000 349 4.1168 0.00000 350 4.1278 0.00000 351 4.1784 0.00000 352 4.1846 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8110 2.00000 2 -33.3029 2.00000 3 -33.2269 2.00000 4 -33.2269 2.00000 5 -32.6354 2.00000 6 -32.5520 2.00000 7 -32.3251 2.00000 8 -32.3247 2.00000 9 -27.4981 2.00000 10 -27.4908 2.00000 11 -27.1159 2.00000 12 -27.1084 2.00000 13 -25.5476 2.00000 14 -25.5412 2.00000 15 -25.4499 2.00000 16 -25.4444 2.00000 17 -24.9963 2.00000 18 -24.9944 2.00000 19 -24.7930 2.00000 20 -24.7902 2.00000 21 -24.7558 2.00000 22 -24.7540 2.00000 23 -24.5189 2.00000 24 -24.5172 2.00000 25 -24.2280 2.00000 26 -24.1077 2.00000 27 -23.7359 2.00000 28 -23.7073 2.00000 29 -23.7046 2.00000 30 -23.6892 2.00000 31 -23.3992 2.00000 32 -23.3389 2.00000 33 -23.3241 2.00000 34 -23.3034 2.00000 35 -23.2979 2.00000 36 -23.2581 2.00000 37 -23.1891 2.00000 38 -23.1733 2.00000 39 -23.0800 2.00000 40 -23.0746 2.00000 41 -23.0284 2.00000 42 -22.9720 2.00000 43 -22.9136 2.00000 44 -22.9004 2.00000 45 -22.8557 2.00000 46 -22.7810 2.00000 47 -22.7755 2.00000 48 -22.7617 2.00000 49 -22.7555 2.00000 50 -22.4170 2.00000 51 -21.4718 2.00000 52 -21.4607 2.00000 53 -21.3808 2.00000 54 -21.3798 2.00000 55 -21.3543 2.00000 56 -21.3403 2.00000 57 -21.3234 2.00000 58 -21.3028 2.00000 59 -21.2657 2.00000 60 -21.2505 2.00000 61 -21.2479 2.00000 62 -21.2330 2.00000 63 -18.0135 2.00000 64 -17.8979 2.00000 65 -17.8296 2.00000 66 -17.7909 2.00000 67 -17.7831 2.00000 68 -17.6920 2.00000 69 -17.6806 2.00000 70 -17.3223 2.00000 71 -17.2520 2.00000 72 -17.1598 2.00000 73 -17.1473 2.00000 74 -16.8319 2.00000 75 -16.7868 2.00000 76 -16.7701 2.00000 77 -16.7435 2.00000 78 -16.7295 2.00000 79 -16.7219 2.00000 80 -16.6541 2.00000 81 -16.6530 2.00000 82 -16.5615 2.00000 83 -16.1611 2.00000 84 -16.1529 2.00000 85 -16.0882 2.00000 86 -16.0652 2.00000 87 -16.0530 2.00000 88 -16.0329 2.00000 89 -15.8863 2.00000 90 -15.8703 2.00000 91 -15.8481 2.00000 92 -15.8394 2.00000 93 -15.8291 2.00000 94 -15.8232 2.00000 95 -13.4157 2.00000 96 -13.2595 2.00000 97 -13.1887 2.00000 98 -13.1186 2.00000 99 -13.0519 2.00000 100 -12.9045 2.00000 101 -12.6539 2.00000 102 -12.5598 2.00000 103 -12.4060 2.00000 104 -12.3568 2.00000 105 -12.2371 2.00000 106 -12.2244 2.00000 107 -12.1706 2.00000 108 -12.0159 2.00000 109 -11.8642 2.00000 110 -11.8594 2.00000 111 -11.7426 2.00000 112 -11.6496 2.00000 113 -11.6177 2.00000 114 -11.5230 2.00000 115 -11.5226 2.00000 116 -11.3427 2.00000 117 -11.3212 2.00000 118 -11.1959 2.00000 119 -11.0938 2.00000 120 -11.0564 2.00000 121 -10.9239 2.00000 122 -10.8940 2.00000 123 -10.8849 2.00000 124 -10.8389 2.00000 125 -10.7958 2.00000 126 -10.7923 2.00000 127 -10.7379 2.00000 128 -10.6580 2.00000 129 -10.5863 2.00000 130 -10.5665 2.00000 131 -10.4326 2.00000 132 -10.4266 2.00000 133 -10.3742 2.00000 134 -10.1800 2.00000 135 -10.1681 2.00000 136 -10.0909 2.00000 137 -10.0901 2.00000 138 -10.0607 2.00000 139 -9.9798 2.00000 140 -9.9392 2.00000 141 -9.7117 2.00000 142 -9.6761 2.00000 143 -9.5349 2.00000 144 -9.4309 2.00000 145 -9.4002 2.00000 146 -9.3603 2.00000 147 -9.3003 2.00000 148 -9.2643 2.00000 149 -9.1168 2.00000 150 -9.0343 2.00000 151 -8.9622 2.00000 152 -8.9305 2.00000 153 -8.8782 2.00000 154 -8.6791 2.00000 155 -8.4506 2.00000 156 -8.4029 2.00000 157 -8.3764 2.00000 158 -8.2857 2.00000 159 -8.2093 2.00000 160 -8.1499 2.00000 161 -7.9886 2.00000 162 -7.9779 2.00000 163 -7.9520 2.00000 164 -7.9419 2.00000 165 -7.9121 2.00000 166 -7.8359 2.00000 167 -7.7688 2.00000 168 -7.7615 2.00000 169 -7.7271 2.00000 170 -7.6394 2.00000 171 -7.6296 2.00000 172 -7.5685 2.00000 173 -7.5003 2.00000 174 -7.4821 2.00000 175 -7.4735 2.00000 176 -7.4120 2.00000 177 -7.3940 2.00000 178 -7.2832 2.00000 179 -7.2272 2.00000 180 -7.2080 2.00000 181 -7.1766 2.00000 182 -7.1634 2.00000 183 -7.1169 2.00000 184 -7.0830 2.00000 185 -7.0651 2.00000 186 -7.0412 2.00000 187 -7.0232 2.00000 188 -6.9431 2.00000 189 -6.9391 2.00000 190 -6.8969 2.00000 191 -6.8960 2.00000 192 -6.8190 2.00000 193 -6.8146 2.00000 194 -6.7255 2.00000 195 -6.7234 2.00000 196 -6.7027 2.00000 197 -6.6614 2.00000 198 -6.5468 2.00000 199 -6.4574 2.00000 200 -6.3936 2.00000 201 -6.3428 2.00000 202 -6.3155 2.00000 203 -6.2677 2.00000 204 -6.2293 2.00000 205 -6.1987 2.00000 206 -6.1473 2.00000 207 -6.1140 2.00000 208 -6.0980 2.00000 209 -6.0628 2.00000 210 -6.0439 2.00000 211 -6.0407 2.00000 212 -6.0406 2.00000 213 -6.0235 2.00000 214 -6.0131 2.00000 215 -5.9963 2.00000 216 -5.9866 2.00000 217 -5.9727 2.00000 218 -5.9712 2.00000 219 -5.9454 2.00000 220 -5.9146 2.00000 221 -5.8720 2.00000 222 -5.8599 2.00000 223 -5.8530 2.00000 224 -5.8229 2.00000 225 -5.7945 2.00000 226 -5.7746 2.00000 227 -5.7701 2.00000 228 -5.7603 2.00000 229 -5.7315 2.00000 230 -5.6895 2.00000 231 -5.6692 2.00000 232 -5.6378 2.00000 233 -5.6000 2.00000 234 -5.4937 2.00000 235 -5.4709 2.00000 236 -5.4665 2.00000 237 -5.3811 2.00000 238 -5.3325 2.00000 239 -5.2709 2.00000 240 -5.2666 2.00000 241 -5.1781 2.00000 242 -5.1668 2.00000 243 -5.1656 2.00000 244 -5.1497 2.00000 245 -5.1457 2.00000 246 -5.1125 2.00000 247 -5.1116 2.00000 248 -5.0999 2.00000 249 -5.0760 2.00000 250 -5.0457 2.00000 251 -5.0339 2.00000 252 -5.0074 2.00000 253 -5.0017 2.00000 254 -4.9591 2.00000 255 -4.9037 2.00000 256 -4.9006 2.00000 257 -4.8829 2.00000 258 -4.8727 2.00000 259 -4.8170 2.00000 260 -4.8041 2.00000 261 -4.7855 2.00000 262 -4.7459 2.00000 263 -4.7339 2.00000 264 -4.7033 2.00000 265 -4.6850 2.00000 266 -4.5691 2.00000 267 -4.4664 2.00000 268 -4.3648 2.00000 269 -3.8268 2.00000 270 -3.6600 2.00000 271 -3.6511 2.00000 272 -3.5129 2.00000 273 -3.1307 2.00000 274 -3.0813 2.00000 275 -3.0677 2.00000 276 -3.0501 2.00000 277 -3.0032 2.00000 278 -2.9405 2.00000 279 -2.9367 2.00000 280 -2.9187 2.00000 281 -0.0786 0.00000 282 -0.0421 0.00000 283 0.5424 0.00000 284 0.7124 0.00000 285 0.7407 0.00000 286 0.8993 0.00000 287 0.9353 0.00000 288 1.2246 0.00000 289 1.6068 0.00000 290 1.7075 0.00000 291 1.7194 0.00000 292 1.7758 0.00000 293 1.8592 0.00000 294 1.8817 0.00000 295 1.9649 0.00000 296 2.0778 0.00000 297 2.1101 0.00000 298 2.1418 0.00000 299 2.2216 0.00000 300 2.3466 0.00000 301 2.3754 0.00000 302 2.4212 0.00000 303 2.5103 0.00000 304 2.5396 0.00000 305 2.5868 0.00000 306 2.6381 0.00000 307 2.6832 0.00000 308 2.6843 0.00000 309 2.7670 0.00000 310 2.7940 0.00000 311 2.8306 0.00000 312 2.8964 0.00000 313 2.9131 0.00000 314 2.9981 0.00000 315 3.0243 0.00000 316 3.1054 0.00000 317 3.1687 0.00000 318 3.1723 0.00000 319 3.2176 0.00000 320 3.2280 0.00000 321 3.2410 0.00000 322 3.2690 0.00000 323 3.2730 0.00000 324 3.3578 0.00000 325 3.3816 0.00000 326 3.4169 0.00000 327 3.4524 0.00000 328 3.4731 0.00000 329 3.5391 0.00000 330 3.5828 0.00000 331 3.6085 0.00000 332 3.6491 0.00000 333 3.6727 0.00000 334 3.7309 0.00000 335 3.7499 0.00000 336 3.7554 0.00000 337 3.7698 0.00000 338 3.8032 0.00000 339 3.8084 0.00000 340 3.8176 0.00000 341 3.8691 0.00000 342 3.8896 0.00000 343 3.9152 0.00000 344 3.9250 0.00000 345 3.9707 0.00000 346 4.0469 0.00000 347 4.0488 0.00000 348 4.0883 0.00000 349 4.1113 0.00000 350 4.1213 0.00000 351 4.1632 0.00000 352 4.1698 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.097 -0.000 0.001 -0.001 -0.000 0.001 -0.001 -1.097 -1.334 -0.000 0.003 -0.002 -0.000 0.003 -0.002 -0.000 -0.000 -18.265 0.000 0.000 -17.966 0.000 0.000 0.001 0.003 0.000 -18.270 0.007 0.000 -17.970 0.007 -0.001 -0.002 0.000 0.007 -18.263 0.000 0.007 -17.963 -0.000 -0.000 -17.966 0.000 0.000 -17.664 0.000 0.000 0.001 0.003 0.000 -17.970 0.007 0.000 -17.669 0.006 -0.001 -0.002 0.000 0.007 -17.963 0.000 0.006 -17.662 0.000 0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 0.000 0.000 0.002 -0.000 -0.000 0.002 -0.000 -0.000 -0.003 -0.001 0.000 0.003 0.001 0.000 0.003 0.001 0.006 0.001 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.046 -0.021 0.000 -0.047 0.022 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.197 0.000 -0.226 0.093 0.000 0.192 -0.079 0.000 0.000 -0.008 0.007 0.001 0.000 0.000 3.139 0.000 0.000 -1.129 0.000 0.000 0.057 -0.037 0.000 0.000 0.000 0.046 -0.226 0.000 2.640 0.361 0.000 -0.690 -0.290 0.000 0.000 -0.042 0.007 0.007 -0.021 0.093 0.000 0.361 3.156 0.000 -0.290 -1.126 0.000 0.000 -0.014 -0.025 -0.026 0.000 0.000 -1.129 0.000 0.000 1.130 0.000 0.000 -0.049 0.029 0.000 0.000 0.000 -0.047 0.192 0.000 -0.690 -0.290 0.000 0.748 0.221 0.000 0.000 0.033 -0.005 -0.006 0.022 -0.079 0.000 -0.290 -1.126 0.000 0.221 1.107 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.057 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.037 0.000 0.000 0.029 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.042 -0.014 0.000 0.033 0.012 0.000 0.000 0.005 -0.001 -0.000 -0.004 0.007 0.000 0.007 -0.025 0.000 -0.005 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.007 -0.026 0.000 -0.006 0.025 0.000 0.000 -0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130481 Edisp (eV): -9.53401 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127565.46774126834.89133************ -0.00000 0.00000 702.83952 Hartree136567.36830136528.37995************ -0.00000 -0.00000 438.76794 E(xc) -2505.55974 -2509.41410 -2506.59432 0.00000 -0.00000 2.12258 Local ************************254972.14531 0.00000 -0.00000 -1093.49435 n-local -683.08624 -691.75993 -680.63095 0.00000 0.00000 -2.83036 augment 154.28293 169.96928 156.11443 -0.00000 -0.00000 -2.54430 Kinetic 10154.06165 10373.68405 10181.01106 -0.00000 -0.00000 -45.26817 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.69693 -11.24429 -8.36696 -0.00000 0.00000 0.42367 ------------------------------------------------------------------------------------- Total -5.35024 -5.99175 -3.46199 0.00000 0.00000 0.01654 in kB -2.22414 -2.49083 -1.43918 0.00000 0.00000 0.00688 external pressure = -2.05 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.609E+02 0.419E-11 0.133E+04 0.603E+02 0.211E-12 -.133E+04 0.599E+00 0.000E+00 -.135E+01 -.145E-02 0.107E-11 0.247E-02 -.488E+02 -.984E-12 0.871E+03 0.483E+02 -.153E-10 -.868E+03 0.457E+00 0.000E+00 -.320E+01 -.612E-03 -.364E-13 0.327E-02 0.877E+02 -.646E+02 0.674E+03 -.878E+02 0.642E+02 -.671E+03 0.121E+00 0.359E+00 -.245E+01 -.527E-03 -.251E-02 0.568E-03 0.877E+02 0.646E+02 0.674E+03 -.878E+02 -.642E+02 -.671E+03 0.121E+00 -.359E+00 -.245E+01 -.527E-03 0.251E-02 0.568E-03 -.859E+02 0.147E-11 0.774E+03 0.855E+02 -.118E-11 -.773E+03 0.364E+00 0.000E+00 -.620E+00 0.129E-02 0.839E-12 0.617E-03 -.593E+02 0.239E-11 0.135E+04 0.580E+02 -.124E-11 -.134E+04 0.128E+01 0.000E+00 -.253E+01 0.240E-03 0.810E-12 0.935E-03 -.490E+01 -.466E+02 0.135E+04 0.603E+01 0.470E+02 -.135E+04 -.105E+01 -.409E+00 -.305E+01 0.168E-02 -.839E-04 0.427E-02 -.490E+01 0.466E+02 0.135E+04 0.603E+01 -.470E+02 -.135E+04 -.105E+01 0.409E+00 -.305E+01 0.168E-02 0.839E-04 0.427E-02 -.558E+01 0.213E+02 0.231E+03 0.525E+01 -.206E+02 -.230E+03 0.329E+00 -.621E+00 -.109E+01 -.107E-03 0.230E-05 0.488E-03 -.558E+01 -.213E+02 0.231E+03 0.525E+01 0.206E+02 -.230E+03 0.329E+00 0.621E+00 -.109E+01 -.107E-03 -.230E-05 0.488E-03 -.134E+02 0.648E+01 -.130E+03 0.133E+02 -.587E+01 0.132E+03 0.537E-01 -.602E+00 -.195E+01 0.352E-03 -.133E-06 -.712E-03 -.134E+02 -.648E+01 -.130E+03 0.133E+02 0.587E+01 0.132E+03 0.537E-01 0.602E+00 -.195E+01 0.352E-03 0.133E-06 -.712E-03 0.106E+02 0.181E-12 -.153E+03 -.109E+02 -.122E-12 0.155E+03 0.324E+00 0.000E+00 -.147E+01 0.367E-05 0.136E-12 -.669E-03 0.485E+01 0.704E-12 -.137E+03 -.459E+01 -.786E-13 0.138E+03 -.254E+00 0.000E+00 -.127E+01 0.301E-03 -.941E-13 -.793E-03 -.614E+00 0.182E+02 -.152E+03 0.332E+00 -.181E+02 0.154E+03 0.277E+00 -.756E-01 -.186E+01 -.286E-03 -.503E-04 -.731E-03 -.614E+00 -.182E+02 -.152E+03 0.332E+00 0.181E+02 0.154E+03 0.277E+00 0.756E-01 -.186E+01 -.286E-03 0.503E-04 -.731E-03 0.555E+01 0.267E+02 0.789E+02 -.578E+01 -.288E+02 -.748E+02 0.218E+00 0.203E+01 -.412E+01 -.756E-03 0.527E-03 -.110E-02 0.555E+01 -.267E+02 0.789E+02 -.578E+01 0.288E+02 -.748E+02 0.218E+00 -.203E+01 -.412E+01 -.756E-03 -.527E-03 -.110E-02 -.236E+01 0.127E+02 0.106E+03 0.368E+01 -.133E+02 -.106E+03 -.131E+01 0.598E+00 -.526E+00 0.127E-02 0.512E-03 0.173E-02 -.236E+01 -.127E+02 0.106E+03 0.368E+01 0.133E+02 -.106E+03 -.131E+01 -.598E+00 -.526E+00 0.127E-02 -.512E-03 0.173E-02 0.217E+02 0.428E+02 -.860E+03 -.199E+02 -.433E+02 0.867E+03 -.176E+01 0.506E+00 -.693E+01 -.166E-02 -.614E-03 -.423E-02 0.217E+02 -.428E+02 -.860E+03 -.199E+02 0.433E+02 0.867E+03 -.176E+01 -.506E+00 -.693E+01 -.166E-02 0.614E-03 -.423E-02 -.698E+01 0.155E+02 -.847E+03 0.778E+01 -.142E+02 0.855E+03 -.840E+00 -.131E+01 -.770E+01 0.340E-03 0.235E-03 -.196E-02 -.698E+01 -.155E+02 -.847E+03 0.778E+01 0.142E+02 0.855E+03 -.840E+00 0.131E+01 -.770E+01 0.340E-03 -.235E-03 -.196E-02 0.128E+02 0.103E-11 0.864E+03 -.127E+02 -.686E-12 -.864E+03 -.165E+00 0.000E+00 0.116E+00 -.149E-03 0.215E-12 0.212E-02 -.669E+02 -.132E-11 0.288E+03 0.670E+02 -.293E-12 -.287E+03 -.163E+00 0.000E+00 -.798E+00 -.184E-02 -.776E-13 -.213E-03 -.481E+02 -.545E+02 0.622E+03 0.485E+02 0.547E+02 -.621E+03 -.341E+00 -.247E+00 -.699E+00 0.138E-02 -.142E-02 0.605E-03 -.481E+02 0.545E+02 0.622E+03 0.485E+02 -.547E+02 -.621E+03 -.341E+00 0.247E+00 -.699E+00 0.138E-02 0.142E-02 0.605E-03 0.134E+02 -.417E-12 0.100E+04 -.128E+02 -.920E-12 -.100E+04 -.595E+00 0.000E+00 0.554E+00 0.520E-03 0.597E-12 -.111E-02 0.273E+02 0.535E-11 0.110E+04 -.278E+02 -.508E-12 -.110E+04 0.563E+00 0.000E+00 0.615E+00 0.195E-03 0.148E-12 -.251E-03 0.478E+02 -.347E+02 0.110E+04 -.483E+02 0.351E+02 -.110E+04 0.526E+00 -.383E+00 0.103E+01 -.922E-03 0.149E-03 0.258E-02 0.478E+02 0.347E+02 0.110E+04 -.483E+02 -.351E+02 -.110E+04 0.526E+00 0.383E+00 0.103E+01 -.922E-03 -.149E-03 0.258E-02 -.139E+03 -.145E+03 -.144E+03 0.165E+03 0.174E+03 0.162E+03 -.254E+02 -.293E+02 -.181E+02 0.267E-02 0.413E-02 0.322E-02 -.139E+03 0.145E+03 -.144E+03 0.165E+03 -.174E+03 0.162E+03 -.254E+02 0.293E+02 -.181E+02 0.267E-02 -.413E-02 0.322E-02 -.128E+03 0.247E+03 -.278E+02 0.155E+03 -.283E+03 0.336E+02 -.270E+02 0.360E+02 -.587E+01 0.123E-02 -.107E-02 -.117E-02 -.128E+03 -.247E+03 -.278E+02 0.155E+03 0.283E+03 0.336E+02 -.270E+02 -.360E+02 -.587E+01 0.123E-02 0.107E-02 -.117E-02 0.236E+03 0.617E+02 -.131E+03 -.278E+03 -.681E+02 0.147E+03 0.425E+02 0.643E+01 -.161E+02 -.159E-02 0.937E-03 -.126E-02 0.236E+03 -.617E+02 -.131E+03 -.278E+03 0.681E+02 0.147E+03 0.425E+02 -.643E+01 -.161E+02 -.159E-02 -.937E-03 -.126E-02 -.911E+02 -.199E+03 -.852E+02 0.105E+03 0.237E+03 0.968E+02 -.142E+02 -.380E+02 -.116E+02 0.819E-03 0.277E-03 -.127E-02 -.911E+02 0.199E+03 -.852E+02 0.105E+03 -.237E+03 0.968E+02 -.142E+02 0.380E+02 -.116E+02 0.819E-03 -.277E-03 -.127E-02 -.632E+02 0.216E+03 -.659E+02 0.712E+02 -.256E+03 0.777E+02 -.805E+01 0.399E+02 -.118E+02 0.277E-02 -.397E-02 0.255E-02 -.632E+02 -.216E+03 -.659E+02 0.712E+02 0.256E+03 0.777E+02 -.805E+01 -.399E+02 -.118E+02 0.277E-02 0.397E-02 0.255E-02 0.204E+03 -.332E+02 0.100E+02 -.241E+03 0.446E+02 -.295E+01 0.376E+02 -.114E+02 -.712E+01 -.453E-02 0.325E-03 0.957E-03 0.204E+03 0.332E+02 0.100E+02 -.241E+03 -.446E+02 -.295E+01 0.376E+02 0.114E+02 -.712E+01 -.453E-02 -.325E-03 0.957E-03 0.157E+02 -.200E+02 0.611E+03 -.211E+02 0.305E+02 -.644E+03 0.539E+01 -.105E+02 0.329E+02 -.137E-02 0.940E-03 0.131E-03 0.157E+02 0.200E+02 0.611E+03 -.211E+02 -.305E+02 -.644E+03 0.539E+01 0.105E+02 0.329E+02 -.137E-02 -.940E-03 0.131E-03 -.672E+02 0.185E+02 0.652E+03 0.751E+02 -.176E+02 -.694E+03 -.789E+01 -.940E+00 0.413E+02 0.127E-02 -.612E-03 -.573E-02 -.672E+02 -.185E+02 0.652E+03 0.751E+02 0.176E+02 -.694E+03 -.789E+01 0.940E+00 0.413E+02 0.127E-02 0.612E-03 -.573E-02 0.130E+03 0.224E-11 -.165E+03 -.942E+02 -.192E-12 0.181E+03 -.363E+02 0.000E+00 -.161E+02 0.391E-02 -.342E-12 -.595E-02 -.370E+02 0.455E+02 0.626E+03 0.589E+02 -.278E+02 -.632E+03 -.220E+02 -.178E+02 0.544E+01 -.135E-02 0.178E-02 0.271E-02 -.370E+02 -.455E+02 0.626E+03 0.589E+02 0.278E+02 -.632E+03 -.220E+02 0.178E+02 0.544E+01 -.135E-02 -.178E-02 0.271E-02 -.186E+03 -.113E+03 -.221E+03 0.208E+03 0.110E+03 0.258E+03 -.219E+02 0.284E+01 -.368E+02 0.240E-02 -.172E-02 -.184E-02 -.186E+03 0.113E+03 -.221E+03 0.208E+03 -.110E+03 0.258E+03 -.219E+02 -.284E+01 -.368E+02 0.240E-02 0.172E-02 -.184E-02 -.230E+02 0.156E+03 -.303E+03 -.519E+01 -.148E+03 0.329E+03 0.282E+02 -.795E+01 -.259E+02 -.289E-02 0.752E-03 -.498E-02 -.230E+02 -.156E+03 -.303E+03 -.519E+01 0.148E+03 0.329E+03 0.282E+02 0.795E+01 -.259E+02 -.289E-02 -.752E-03 -.498E-02 0.478E+02 0.672E+02 0.541E+03 -.577E+02 -.423E+02 -.557E+03 0.993E+01 -.249E+02 0.160E+02 0.112E-02 0.131E-02 0.157E-02 0.478E+02 -.672E+02 0.541E+03 -.577E+02 0.423E+02 -.557E+03 0.993E+01 0.249E+02 0.160E+02 0.112E-02 -.131E-02 0.157E-02 0.732E+02 -.250E+03 -.650E+03 -.836E+02 0.285E+03 0.639E+03 0.104E+02 -.346E+02 0.115E+02 0.766E-03 -.862E-03 0.473E-04 0.732E+02 0.250E+03 -.650E+03 -.836E+02 -.285E+03 0.639E+03 0.104E+02 0.346E+02 0.115E+02 0.766E-03 0.862E-03 0.473E-04 0.133E+03 0.287E+03 -.749E+03 -.149E+03 -.321E+03 0.742E+03 0.162E+02 0.334E+02 0.623E+01 0.682E-04 0.310E-02 -.361E-02 0.133E+03 -.287E+03 -.749E+03 -.149E+03 0.321E+03 0.742E+03 0.162E+02 -.334E+02 0.623E+01 0.682E-04 -.310E-02 -.361E-02 -.261E+03 0.207E+02 -.652E+03 0.297E+03 -.155E+02 0.638E+03 -.361E+02 -.522E+01 0.138E+02 -.397E-02 0.264E-03 -.275E-02 -.261E+03 -.207E+02 -.652E+03 0.297E+03 0.155E+02 0.638E+03 -.361E+02 0.522E+01 0.138E+02 -.397E-02 -.264E-03 -.275E-02 0.183E+03 -.198E+03 -.724E+03 -.204E+03 0.225E+03 0.716E+03 0.208E+02 -.279E+02 0.828E+01 0.117E-02 -.436E-02 -.117E-02 0.183E+03 0.198E+03 -.724E+03 -.204E+03 -.225E+03 0.716E+03 0.208E+02 0.279E+02 0.828E+01 0.117E-02 0.436E-02 -.117E-02 0.134E+03 0.221E+03 -.661E+03 -.152E+03 -.247E+03 0.649E+03 0.171E+02 0.263E+02 0.111E+02 0.166E-02 0.159E-02 -.144E-02 0.134E+03 -.221E+03 -.661E+03 -.152E+03 0.247E+03 0.649E+03 0.171E+02 -.263E+02 0.111E+02 0.166E-02 -.159E-02 -.144E-02 -.280E+03 0.532E+02 -.747E+03 0.320E+03 -.606E+02 0.742E+03 -.400E+02 0.736E+01 0.522E+01 -.133E-02 0.131E-02 -.258E-02 -.280E+03 -.532E+02 -.747E+03 0.320E+03 0.606E+02 0.742E+03 -.400E+02 -.736E+01 0.522E+01 -.133E-02 -.131E-02 -.258E-02 -.947E+00 0.479E+02 -.125E+04 0.558E+01 -.469E+02 0.131E+04 -.464E+01 -.995E+00 -.532E+02 -.224E-03 -.236E-03 -.558E-03 -.947E+00 -.479E+02 -.125E+04 0.558E+01 0.469E+02 0.131E+04 -.464E+01 0.995E+00 -.532E+02 -.224E-03 0.236E-03 -.558E-03 0.325E+02 0.210E+02 -.125E+04 -.396E+02 -.220E+02 0.130E+04 0.712E+01 0.987E+00 -.536E+02 0.143E-02 -.588E-03 -.339E-02 0.325E+02 -.210E+02 -.125E+04 -.396E+02 0.220E+02 0.130E+04 0.712E+01 -.987E+00 -.536E+02 0.143E-02 0.588E-03 -.339E-02 -.130E+03 0.319E-11 -.600E+03 0.984E+02 0.629E-13 0.582E+03 0.312E+02 0.000E+00 0.185E+02 -.754E-03 0.309E-12 0.184E-02 0.139E+03 0.142E-11 -.260E+03 -.104E+03 -.695E-12 0.269E+03 -.355E+02 0.000E+00 -.865E+01 -.123E-02 0.612E-12 -.177E-02 -.144E+03 -.220E-11 -.570E+03 0.113E+03 -.337E-12 0.560E+03 0.309E+02 0.000E+00 0.104E+02 0.249E-02 0.842E-12 -.208E-02 -.241E+01 -.661E+02 0.901E+03 -.587E+01 0.984E+02 -.906E+03 0.831E+01 -.323E+02 0.553E+01 0.917E-03 -.256E-03 0.885E-03 -.241E+01 0.661E+02 0.901E+03 -.587E+01 -.984E+02 -.906E+03 0.831E+01 0.323E+02 0.553E+01 0.917E-03 0.256E-03 0.885E-03 0.125E+03 -.128E+03 -.573E+03 -.124E+03 0.127E+03 0.535E+03 -.445E+00 0.830E+00 0.384E+02 -.234E-02 -.523E-03 0.808E-03 0.125E+03 0.128E+03 -.573E+03 -.124E+03 -.127E+03 0.535E+03 -.445E+00 -.830E+00 0.384E+02 -.234E-02 0.523E-03 0.808E-03 0.101E+03 0.168E+03 -.539E+03 -.108E+03 -.169E+03 0.503E+03 0.710E+01 0.116E+01 0.356E+02 -.111E-02 0.664E-03 -.303E-02 0.101E+03 -.168E+03 -.539E+03 -.108E+03 0.169E+03 0.503E+03 0.710E+01 -.116E+01 0.356E+02 -.111E-02 -.664E-03 -.303E-02 0.139E+02 0.444E+01 0.866E+03 0.712E+01 0.530E+01 -.842E+03 -.210E+02 -.972E+01 -.238E+02 0.868E-03 -.135E-02 0.591E-03 0.139E+02 -.444E+01 0.866E+03 0.712E+01 -.530E+01 -.842E+03 -.210E+02 0.972E+01 -.238E+02 0.868E-03 0.135E-02 0.591E-03 0.624E+02 0.164E-11 0.277E+03 -.395E+02 -.160E-11 -.244E+03 -.230E+02 0.000E+00 -.322E+02 0.614E-03 0.123E-11 0.134E-02 -.133E+03 0.227E-12 -.943E+03 0.136E+03 -.117E-12 0.903E+03 -.342E+01 0.000E+00 0.399E+02 0.106E-01 0.993E-12 -.388E-02 0.410E+02 0.530E-12 0.886E+02 -.427E+02 -.819E-13 -.969E+02 0.174E+01 0.000E+00 0.831E+01 0.442E-03 -.445E-13 0.187E-04 0.909E+02 -.188E-12 -.895E+02 -.982E+02 0.156E-13 0.940E+02 0.718E+01 0.000E+00 -.453E+01 0.612E-04 -.480E-13 -.341E-03 0.533E+02 0.103E+02 0.150E+03 -.590E+02 -.105E+02 -.153E+03 0.575E+01 0.186E+00 0.378E+01 -.812E-04 0.391E-04 0.399E-03 0.533E+02 -.103E+02 0.150E+03 -.590E+02 0.105E+02 -.153E+03 0.575E+01 -.186E+00 0.378E+01 -.812E-04 -.391E-04 0.399E-03 -.160E+01 0.535E+02 0.307E+02 0.143E+01 -.588E+02 -.255E+02 0.142E+00 0.527E+01 -.517E+01 -.214E-03 0.178E-03 0.161E-03 -.160E+01 -.535E+02 0.307E+02 0.143E+01 0.588E+02 -.255E+02 0.142E+00 -.527E+01 -.517E+01 -.214E-03 -.178E-03 0.161E-03 -.427E+02 -.744E+01 0.730E+02 0.456E+02 0.586E+01 -.806E+02 -.286E+01 0.163E+01 0.755E+01 0.125E-03 -.193E-03 0.835E-04 -.427E+02 0.744E+01 0.730E+02 0.456E+02 -.586E+01 -.806E+02 -.286E+01 -.163E+01 0.755E+01 0.125E-03 0.193E-03 0.835E-04 0.199E+02 -.449E+02 -.175E+02 -.269E+02 0.483E+02 0.169E+02 0.703E+01 -.342E+01 0.565E+00 0.120E-03 0.850E-05 -.165E-03 0.199E+02 0.449E+02 -.175E+02 -.269E+02 -.483E+02 0.169E+02 0.703E+01 0.342E+01 0.565E+00 0.120E-03 -.850E-05 -.165E-03 -.649E+02 0.266E+02 -.630E+02 0.728E+02 -.255E+02 0.646E+02 -.785E+01 -.109E+01 -.163E+01 -.115E-03 0.135E-03 -.288E-03 -.649E+02 -.266E+02 -.630E+02 0.728E+02 0.255E+02 0.646E+02 -.785E+01 0.109E+01 -.163E+01 -.115E-03 -.135E-03 -.288E-03 -.381E+01 0.525E+02 0.521E+02 0.293E+01 -.565E+02 -.593E+02 0.903E+00 0.394E+01 0.722E+01 -.270E-03 0.243E-03 -.127E-03 -.381E+01 -.525E+02 0.521E+02 0.293E+01 0.565E+02 -.593E+02 0.903E+00 -.394E+01 0.722E+01 -.270E-03 -.243E-03 -.127E-03 0.898E+01 0.885E+02 0.979E+02 -.908E+01 -.964E+02 -.992E+02 0.112E+00 0.786E+01 0.132E+01 0.131E-03 0.169E-03 0.219E-03 0.898E+01 -.885E+02 0.979E+02 -.908E+01 0.964E+02 -.992E+02 0.112E+00 -.786E+01 0.132E+01 0.131E-03 -.169E-03 0.219E-03 -.152E+02 0.294E+01 0.138E+02 0.186E+02 -.179E+01 -.772E+01 -.347E+01 -.117E+01 -.600E+01 0.105E-03 0.106E-03 0.849E-04 -.152E+02 -.294E+01 0.138E+02 0.186E+02 0.179E+01 -.772E+01 -.347E+01 0.117E+01 -.600E+01 0.105E-03 -.106E-03 0.849E-04 -.348E+02 -.836E-12 -.220E+03 0.355E+02 0.232E-13 0.228E+03 -.730E+00 0.000E+00 -.851E+01 0.329E-04 0.170E-13 -.422E-03 -.949E+02 -.268E-12 -.580E+02 0.103E+03 0.583E-14 0.545E+02 -.778E+01 0.000E+00 0.351E+01 0.130E-03 0.331E-13 -.383E-03 0.441E+02 -.186E-12 0.532E+02 -.469E+02 -.166E-12 -.609E+02 0.273E+01 0.000E+00 0.765E+01 -.165E-03 0.118E-12 -.115E-03 -.396E+02 0.541E-12 -.179E+03 0.407E+02 -.395E-13 0.186E+03 -.104E+01 0.000E+00 -.698E+01 0.404E-03 0.135E-12 -.120E-03 0.936E+02 0.244E-12 -.115E+03 -.100E+03 -.107E-12 0.120E+03 0.669E+01 0.000E+00 -.521E+01 -.225E-03 0.103E-12 -.211E-03 -.105E+03 0.230E-13 -.526E+02 0.113E+03 -.760E-13 0.489E+02 -.765E+01 0.000E+00 0.371E+01 0.296E-03 0.151E-12 -.221E-03 -.508E+02 0.218E+02 0.970E+02 0.558E+02 -.242E+02 -.932E+02 -.509E+01 0.235E+01 -.378E+01 0.140E-03 -.164E-05 0.200E-03 -.508E+02 -.218E+02 0.970E+02 0.558E+02 0.242E+02 -.932E+02 -.509E+01 -.235E+01 -.378E+01 0.140E-03 0.164E-05 0.200E-03 0.196E+02 0.488E+02 0.193E+03 -.217E+02 -.549E+02 -.197E+03 0.209E+01 0.609E+01 0.401E+01 0.260E-04 -.612E-04 0.721E-04 0.196E+02 -.488E+02 0.193E+03 -.217E+02 0.549E+02 -.197E+03 0.209E+01 -.609E+01 0.401E+01 0.260E-04 0.612E-04 0.721E-04 0.628E+02 -.187E+02 -.167E+03 -.694E+02 0.168E+02 0.172E+03 0.663E+01 0.185E+01 -.447E+01 -.101E-03 -.724E-04 -.323E-03 0.628E+02 0.187E+02 -.167E+03 -.694E+02 -.168E+02 0.172E+03 0.663E+01 -.185E+01 -.447E+01 -.101E-03 0.724E-04 -.323E-03 -.970E+01 -.460E+02 -.162E+03 0.155E+02 0.493E+02 0.166E+03 -.577E+01 -.336E+01 -.382E+01 -.142E-03 -.698E-04 -.176E-03 -.970E+01 0.460E+02 -.162E+03 0.155E+02 -.493E+02 0.166E+03 -.577E+01 0.336E+01 -.382E+01 -.142E-03 0.698E-04 -.176E-03 0.452E+02 0.163E+02 -.188E+03 -.499E+02 -.136E+02 0.194E+03 0.466E+01 -.264E+01 -.617E+01 0.478E-04 0.264E-04 -.485E-03 0.452E+02 -.163E+02 -.188E+03 -.499E+02 0.136E+02 0.194E+03 0.466E+01 0.264E+01 -.617E+01 0.478E-04 -.264E-04 -.485E-03 -.115E+02 0.503E+02 -.134E+03 0.171E+02 -.535E+02 0.137E+03 -.560E+01 0.318E+01 -.228E+01 0.411E-04 0.254E-03 -.436E-03 -.115E+02 -.503E+02 -.134E+03 0.171E+02 0.535E+02 0.137E+03 -.560E+01 -.318E+01 -.228E+01 0.411E-04 -.254E-03 -.436E-03 0.176E+02 0.693E+02 0.167E+03 -.189E+02 -.769E+02 -.169E+03 0.127E+01 0.755E+01 0.165E+01 -.347E-04 -.148E-04 0.138E-03 0.176E+02 -.693E+02 0.167E+03 -.189E+02 0.769E+02 -.169E+03 0.127E+01 -.755E+01 0.165E+01 -.347E-04 0.148E-04 0.138E-03 0.457E+02 -.372E+02 0.198E+03 -.501E+02 0.421E+02 -.203E+03 0.441E+01 -.488E+01 0.437E+01 -.902E-04 -.292E-05 0.148E-03 0.457E+02 0.372E+02 0.198E+03 -.501E+02 -.421E+02 -.203E+03 0.441E+01 0.488E+01 0.437E+01 -.902E-04 0.292E-05 0.148E-03 -.169E+02 0.163E-12 0.146E+03 0.197E+02 -.244E-12 -.153E+03 -.278E+01 0.000E+00 0.678E+01 -.103E-03 0.148E-12 0.281E-03 0.630E+02 -.333E-12 -.207E+03 -.704E+02 -.132E-13 0.211E+03 0.743E+01 0.000E+00 -.408E+01 0.155E-03 0.154E-12 -.142E-03 0.850E+02 -.244E-12 0.525E+02 -.932E+02 -.311E-12 -.531E+02 0.821E+01 0.000E+00 0.567E+00 0.201E-04 0.199E-12 0.186E-03 -.819E+02 -.797E-13 -.208E+03 0.884E+02 -.148E-13 0.213E+03 -.649E+01 0.000E+00 -.552E+01 -.788E-04 0.105E-12 -.618E-03 ----------------------------------------------------------------------------------------------- 0.646E+02 0.403E-10 0.132E+03 0.213E-12 -.121E-12 0.321E-11 -.647E+02 0.000E+00 -.132E+03 0.128E-01 -.615E-12 -.468E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.93479 8.02780 1.57977 0.002213 0.000000 -0.009257 4.45537 8.02780 4.09596 -0.002491 0.000000 0.002631 5.59164 13.19096 4.55266 0.005217 0.005572 0.001224 5.59164 2.86464 4.55266 0.005217 -0.005572 0.001224 0.03445 0.00000 4.20311 -0.006193 0.000000 0.000048 3.42087 0.00000 1.33917 -0.002611 0.000000 0.003080 2.87709 4.95620 2.18893 -0.005333 -0.006138 0.000007 2.87709 11.09940 2.18893 -0.005333 0.006138 0.000007 8.88082 12.18473 3.26350 -0.009981 0.022174 0.003133 8.88082 3.87087 3.26350 -0.009981 -0.022174 0.003133 1.39466 12.18468 7.97638 0.001429 0.001631 -0.004075 1.39466 3.87092 7.97638 0.001429 -0.001631 -0.004075 8.39686 0.00000 8.23183 0.010994 0.000000 0.017279 3.46670 8.02780 7.98951 0.012162 0.000000 -0.003082 6.15128 11.80972 8.21184 0.006482 -0.011953 0.006871 6.15128 4.24588 8.21184 0.006482 0.011953 0.006871 8.52730 13.35866 6.15518 -0.030992 0.009509 0.010971 8.52730 2.69694 6.15518 -0.030992 -0.009509 0.010971 3.78773 10.75481 5.95311 0.001956 0.011733 0.020093 3.78773 5.30079 5.95311 0.001956 -0.011733 0.020093 8.52469 13.27849 9.89818 -0.020716 0.005118 -0.100253 8.52469 2.77711 9.89818 -0.020716 -0.005118 -0.100253 3.55909 10.75976 9.82147 -0.008310 0.030699 -0.022491 3.55909 5.29584 9.82147 -0.008310 -0.030699 -0.022491 1.37437 8.02780 2.79928 0.001883 0.000000 -0.006641 7.54332 8.02780 4.89744 0.006331 0.000000 -0.006356 2.77416 14.11934 3.69236 -0.006275 -0.002427 -0.004027 2.77416 1.93626 3.69236 -0.006275 0.002427 -0.004027 6.45543 0.00000 1.98869 0.003278 0.000000 -0.001851 0.41729 0.00000 1.02240 0.000599 0.000000 -0.001610 5.69375 5.70221 1.18332 0.002962 0.007761 -0.002486 5.69375 10.35339 1.18332 0.002962 -0.007761 -0.002486 4.73972 11.68138 6.60351 0.022800 -0.013402 0.008041 4.73972 4.37422 6.60351 0.022800 0.013402 0.008041 9.48543 12.27995 6.43951 0.012323 -0.001148 -0.004023 9.48543 3.77565 6.43951 0.012323 0.001148 -0.004023 7.18525 13.06521 6.66171 0.012894 0.001036 -0.010057 7.18525 2.99039 6.66171 0.012894 -0.001036 -0.010057 9.03569 14.68333 6.60981 0.006289 -0.007075 0.006837 9.03569 1.37227 6.60981 0.006289 0.007075 0.006837 3.98330 9.36498 6.41942 0.011151 -0.042633 0.024809 3.98330 6.69062 6.41942 0.011151 0.042633 0.024809 2.37572 11.21005 6.20417 -0.049938 0.015809 -0.007398 2.37572 4.84555 6.20417 -0.049938 -0.015809 -0.007398 8.41561 13.48979 4.62747 0.008392 -0.014965 -0.008063 8.41561 2.56581 4.62747 0.008392 0.014965 -0.008063 4.03442 10.77767 4.47441 0.007680 0.009647 -0.058063 4.03442 5.27793 4.47441 0.007680 -0.009647 -0.058063 1.51018 8.02780 7.10621 -0.026106 0.000000 -0.014495 7.79450 10.51000 3.21714 -0.012154 -0.025681 -0.013195 7.79450 5.54560 3.21714 -0.012154 0.025681 -0.013195 2.09034 14.01555 7.10216 0.003772 0.020469 0.007488 2.09034 2.04005 7.10216 0.003772 -0.020469 0.007488 7.28311 10.14288 7.48806 0.041433 -0.009452 -0.007368 7.28311 5.91272 7.48806 0.041433 0.009452 -0.007368 0.80449 10.99691 4.01015 0.021130 -0.009547 0.013258 0.80449 5.05869 4.01015 0.021130 0.009547 0.013258 2.95993 11.99302 9.17653 0.015280 -0.008833 0.004335 2.95993 4.06258 9.17653 0.015280 0.008833 0.004335 7.74624 12.06556 9.42667 0.021970 0.022507 0.010851 7.74624 3.99004 9.42667 0.021970 -0.022507 0.010851 0.24177 13.24468 9.19612 -0.015681 -0.011399 0.035385 0.24177 2.81092 9.19612 -0.015681 0.011399 0.035385 7.77430 14.50564 9.37940 -0.004357 -0.011262 0.027047 7.77430 1.54996 9.37940 -0.004357 0.011262 0.027047 2.84232 9.56865 9.15359 0.010121 -0.010399 0.010530 2.84232 6.48695 9.15359 0.010121 0.010399 0.010530 4.99342 10.71217 9.41902 -0.000808 0.005440 -0.001177 4.99342 5.34343 9.41902 -0.000808 -0.005440 -0.001177 8.64920 13.31617 11.33143 0.011004 0.010260 0.029341 8.64920 2.73943 11.33143 0.011004 -0.010260 0.029341 3.36807 10.73269 11.24511 -0.001551 -0.008341 -0.002299 3.36807 5.32291 11.24511 -0.001551 0.008341 -0.002299 5.35517 8.02780 8.73231 0.003966 0.000000 -0.042489 6.51970 0.00000 7.33423 -0.010357 0.000000 -0.005563 0.74880 0.00000 8.81515 0.019100 0.000000 0.008843 0.59478 2.95680 2.00645 0.015520 -0.010146 -0.001706 0.59478 13.09880 2.00645 0.015520 0.010146 -0.001706 5.28339 13.63874 8.73778 -0.009281 0.000596 0.010893 5.28339 2.41686 8.73778 -0.009281 -0.000596 0.010893 0.41401 10.38609 8.60926 -0.007051 0.001352 0.016086 0.41401 5.66951 8.60926 -0.007051 -0.001352 0.016086 7.29931 3.10783 2.05772 0.008081 0.007270 0.006898 7.29931 12.94777 2.05772 0.008081 -0.007270 0.006898 5.35269 0.00000 4.81078 -0.029079 0.000000 0.011142 1.00687 0.00000 11.39564 -0.050517 0.000000 0.002592 1.28939 8.02780 6.16289 0.009806 0.000000 -0.008646 0.67421 8.02780 7.60129 -0.011609 0.000000 0.031580 6.94836 10.46509 2.66663 0.010598 0.002383 0.008599 6.94836 5.59051 2.66663 0.010598 -0.002383 0.008599 7.75951 9.78893 3.90679 -0.003371 0.002661 -0.007900 7.75951 6.26667 3.90679 -0.003371 -0.002661 -0.007900 2.40514 13.83128 6.19531 -0.006239 -0.001060 -0.001743 2.40514 2.22432 6.19531 -0.006239 0.001060 -0.001743 1.20366 14.44251 6.99465 0.003602 -0.008482 0.002673 1.20366 1.61309 6.99465 0.003602 0.008482 0.002673 8.24526 10.26387 7.65966 -0.013872 -0.000343 0.018346 8.24526 5.79173 7.65966 -0.013872 0.000343 0.018346 7.19949 9.68389 6.63167 -0.000552 -0.002760 -0.001443 7.19949 6.37171 6.63167 -0.000552 0.002760 -0.001443 0.79633 10.02374 3.85650 -0.003399 -0.003079 -0.007138 0.79633 6.03186 3.85650 -0.003399 0.003079 -0.007138 1.31414 11.14403 4.87377 -0.002852 0.010230 0.001782 1.31414 4.91157 4.87377 -0.002852 -0.010230 0.001782 5.45941 8.02780 9.69748 0.010115 0.000000 0.013614 6.24473 8.02780 8.34808 -0.015974 0.000000 0.000602 6.17504 0.00000 6.41688 -0.000374 0.000000 -0.016309 0.91316 0.00000 9.80968 -0.029245 0.000000 0.007056 5.74198 0.00000 7.91620 -0.006234 0.000000 0.012597 1.62208 0.00000 8.39707 0.002764 0.000000 -0.017659 1.35581 2.59740 2.57268 -0.012960 0.004838 -0.002823 1.35581 13.45820 2.57268 -0.012960 -0.004838 -0.002823 0.32434 2.14686 1.49073 -0.003985 0.006102 0.007840 0.32434 13.90874 1.49073 -0.003985 -0.006102 0.007840 4.50895 13.42791 9.30113 -0.013917 -0.006671 -0.011526 4.50895 2.62769 9.30113 -0.013917 0.006671 -0.011526 6.01238 14.06848 9.25963 0.015940 0.006013 -0.005159 6.01238 1.98712 9.25963 0.015940 -0.006013 -0.005159 9.47324 10.69627 9.36754 0.009980 0.001211 -0.000731 9.47324 5.35933 9.36754 0.009980 -0.001211 -0.000731 1.24463 9.92397 8.96881 0.007969 0.000778 -0.003669 1.24463 6.13163 8.96881 0.007969 -0.000778 -0.003669 7.12333 2.15977 1.83346 -0.007067 0.002140 -0.002641 7.12333 13.89583 1.83346 -0.007067 -0.002140 -0.002641 6.73850 3.70100 1.50190 -0.003060 -0.004685 0.004305 6.73850 12.35460 1.50190 -0.003060 0.004685 0.004305 5.70623 0.00000 3.87624 -0.001163 0.000000 -0.001521 0.16901 0.00000 11.88856 -0.000804 0.000000 -0.013523 4.37858 0.00000 4.72167 0.023467 0.000000 0.004191 1.72917 0.00000 12.03993 0.001529 0.000000 0.021369 ----------------------------------------------------------------------------------- total drift: -0.045763 0.000000 0.016865 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4625184484 eV energy without entropy= -680.4625184484 energy(sigma->0) = -680.46251845 d Force = 0.5886713E-03[ 0.215E-04, 0.116E-02] d Energy = 0.5710442E-03 0.176E-04 d Force =-0.1497015E+01[-0.149E+01,-0.150E+01] d Ewald =-0.1497015E+01-0.404E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.4130075E-03 (-0.1204132E-01) number of electron 559.9999997 magnetization augmentation part 34.9588690 magnetization free energy = -0.670928929841E+03 energy without entropy= -0.670928929841E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2321225E-03 (-0.2715570E-03) number of electron 559.9999997 magnetization augmentation part 34.9588375 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9274 0.9274 free energy = -0.670929161964E+03 energy without entropy= -0.670929161964E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1655357E-04 (-0.6619160E-05) number of electron 559.9999997 magnetization augmentation part 34.9588296 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3465 1.0385 1.6544 free energy = -0.670929145410E+03 energy without entropy= -0.670929145410E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.3328758E-05 (-0.5654794E-05) number of electron 559.9999997 magnetization augmentation part 34.9588296 magnetization free energy = -0.670929142081E+03 energy without entropy= -0.670929142081E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1104 2 -39.8241 3 -39.5834 4 -39.5834 5 -39.9203 6 -40.5883 7 -40.5049 8 -40.5049 9 -44.2097 10 -44.2097 11 -42.3819 12 -42.3819 13 -42.3356 14 -42.3736 15 -42.3128 16 -42.3128 17 -99.0712 18 -99.0712 19 -98.7366 20 -98.7366 21 -97.1085 22 -97.1085 23 -97.1935 24 -97.1935 25 -98.1920 26 -98.3754 27 -98.1965 28 -98.1965 29 -98.1000 30 -97.5104 31 -98.1436 32 -98.1436 33 -78.2793 34 -78.2793 35 -78.5244 36 -78.5244 37 -78.5118 38 -78.5118 39 -78.6853 40 -78.6853 41 -78.2838 42 -78.2838 43 -78.4217 44 -78.4217 45 -78.9695 46 -78.9695 47 -78.2673 48 -78.2673 49 -79.3856 50 -80.3088 51 -80.3088 52 -78.9164 53 -78.9164 54 -79.0284 55 -79.0284 56 -80.0005 57 -80.0005 58 -76.9927 59 -76.9927 60 -76.8858 61 -76.8858 62 -76.8317 63 -76.8317 64 -76.9904 65 -76.9904 66 -77.1798 67 -77.1798 68 -76.9096 69 -76.9096 70 -76.1989 71 -76.1989 72 -76.2676 73 -76.2676 74 -78.5335 75 -78.6400 76 -77.9832 77 -80.2160 78 -80.2160 79 -78.1546 80 -78.1546 81 -78.5219 82 -78.5219 83 -80.3573 84 -80.3573 85 -79.5576 86 -77.9550 87 -43.4472 88 -43.2135 89 -43.3195 90 -43.3195 91 -43.5519 92 -43.5519 93 -42.7824 94 -42.7824 95 -42.4214 96 -42.4214 97 -42.4481 98 -42.4481 99 -42.9066 100 -42.9066 101 -43.6479 102 -43.6479 103 -42.6641 104 -42.6641 105 -42.3588 106 -42.4996 107 -42.3547 108 -40.8705 109 -42.5767 110 -42.2762 111 -43.2265 112 -43.2265 113 -43.4047 114 -43.4047 115 -41.7559 116 -41.7559 117 -41.4321 118 -41.4321 119 -42.1318 120 -42.1318 121 -41.3602 122 -41.3602 123 -43.6727 124 -43.6727 125 -43.7904 126 -43.7904 127 -42.8962 128 -41.7523 129 -43.4321 130 -42.0391 E-fermi : -2.6604 XC(G=0): -3.8824 alpha+bet : -3.0568 Fermi energy: -2.6604457107 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8111 2.00000 2 -33.3032 2.00000 3 -33.2273 2.00000 4 -33.2273 2.00000 5 -32.6364 2.00000 6 -32.5520 2.00000 7 -32.3262 2.00000 8 -32.3258 2.00000 9 -27.5005 2.00000 10 -27.4932 2.00000 11 -27.1165 2.00000 12 -27.1090 2.00000 13 -25.5492 2.00000 14 -25.5428 2.00000 15 -25.4487 2.00000 16 -25.4432 2.00000 17 -24.9978 2.00000 18 -24.9959 2.00000 19 -24.7949 2.00000 20 -24.7920 2.00000 21 -24.7577 2.00000 22 -24.7558 2.00000 23 -24.5207 2.00000 24 -24.5190 2.00000 25 -24.2296 2.00000 26 -24.1063 2.00000 27 -23.7383 2.00000 28 -23.7095 2.00000 29 -23.7022 2.00000 30 -23.6872 2.00000 31 -23.4002 2.00000 32 -23.3439 2.00000 33 -23.3296 2.00000 34 -23.3036 2.00000 35 -23.2993 2.00000 36 -23.2603 2.00000 37 -23.1907 2.00000 38 -23.1750 2.00000 39 -23.0828 2.00000 40 -23.0764 2.00000 41 -23.0287 2.00000 42 -22.9717 2.00000 43 -22.9123 2.00000 44 -22.8995 2.00000 45 -22.8568 2.00000 46 -22.7813 2.00000 47 -22.7760 2.00000 48 -22.7609 2.00000 49 -22.7550 2.00000 50 -22.4183 2.00000 51 -21.4755 2.00000 52 -21.4645 2.00000 53 -21.3938 2.00000 54 -21.3891 2.00000 55 -21.3509 2.00000 56 -21.3384 2.00000 57 -21.3151 2.00000 58 -21.2969 2.00000 59 -21.2664 2.00000 60 -21.2497 2.00000 61 -21.2436 2.00000 62 -21.2299 2.00000 63 -18.0099 2.00000 64 -17.8979 2.00000 65 -17.8293 2.00000 66 -17.7979 2.00000 67 -17.7826 2.00000 68 -17.6866 2.00000 69 -17.6695 2.00000 70 -17.3230 2.00000 71 -17.2523 2.00000 72 -17.1791 2.00000 73 -17.1611 2.00000 74 -16.8322 2.00000 75 -16.7874 2.00000 76 -16.7706 2.00000 77 -16.7446 2.00000 78 -16.7297 2.00000 79 -16.7207 2.00000 80 -16.6557 2.00000 81 -16.6541 2.00000 82 -16.5412 2.00000 83 -16.1631 2.00000 84 -16.1531 2.00000 85 -16.0880 2.00000 86 -16.0646 2.00000 87 -16.0523 2.00000 88 -16.0330 2.00000 89 -15.8881 2.00000 90 -15.8710 2.00000 91 -15.8494 2.00000 92 -15.8424 2.00000 93 -15.8296 2.00000 94 -15.8242 2.00000 95 -13.4658 2.00000 96 -13.3103 2.00000 97 -13.2013 2.00000 98 -13.1171 2.00000 99 -12.9919 2.00000 100 -12.8230 2.00000 101 -12.6597 2.00000 102 -12.5624 2.00000 103 -12.4114 2.00000 104 -12.3614 2.00000 105 -12.2393 2.00000 106 -12.2275 2.00000 107 -12.1712 2.00000 108 -12.0192 2.00000 109 -11.8430 2.00000 110 -11.8309 2.00000 111 -11.7261 2.00000 112 -11.6567 2.00000 113 -11.6516 2.00000 114 -11.5976 2.00000 115 -11.5400 2.00000 116 -11.3507 2.00000 117 -11.3148 2.00000 118 -11.1728 2.00000 119 -11.0866 2.00000 120 -11.0199 2.00000 121 -10.9561 2.00000 122 -10.9453 2.00000 123 -10.8827 2.00000 124 -10.8406 2.00000 125 -10.7496 2.00000 126 -10.7445 2.00000 127 -10.6997 2.00000 128 -10.6524 2.00000 129 -10.5964 2.00000 130 -10.5894 2.00000 131 -10.4939 2.00000 132 -10.4141 2.00000 133 -10.3995 2.00000 134 -10.2148 2.00000 135 -10.1768 2.00000 136 -10.0975 2.00000 137 -10.0827 2.00000 138 -10.0575 2.00000 139 -9.9661 2.00000 140 -9.9442 2.00000 141 -9.6927 2.00000 142 -9.6542 2.00000 143 -9.5243 2.00000 144 -9.4266 2.00000 145 -9.3637 2.00000 146 -9.3628 2.00000 147 -9.3546 2.00000 148 -9.2690 2.00000 149 -9.2270 2.00000 150 -8.9710 2.00000 151 -8.9579 2.00000 152 -8.8940 2.00000 153 -8.8799 2.00000 154 -8.7038 2.00000 155 -8.4061 2.00000 156 -8.3656 2.00000 157 -8.3519 2.00000 158 -8.3118 2.00000 159 -8.2177 2.00000 160 -8.1558 2.00000 161 -8.0395 2.00000 162 -8.0023 2.00000 163 -7.9638 2.00000 164 -7.8903 2.00000 165 -7.8856 2.00000 166 -7.8356 2.00000 167 -7.8040 2.00000 168 -7.7692 2.00000 169 -7.7331 2.00000 170 -7.6559 2.00000 171 -7.6507 2.00000 172 -7.5814 2.00000 173 -7.5037 2.00000 174 -7.4555 2.00000 175 -7.4489 2.00000 176 -7.3370 2.00000 177 -7.3309 2.00000 178 -7.2893 2.00000 179 -7.2851 2.00000 180 -7.2449 2.00000 181 -7.2178 2.00000 182 -7.2042 2.00000 183 -7.1737 2.00000 184 -7.1061 2.00000 185 -7.0777 2.00000 186 -7.0671 2.00000 187 -6.9966 2.00000 188 -6.9763 2.00000 189 -6.9296 2.00000 190 -6.9090 2.00000 191 -6.9043 2.00000 192 -6.8380 2.00000 193 -6.7623 2.00000 194 -6.7161 2.00000 195 -6.6926 2.00000 196 -6.6541 2.00000 197 -6.6206 2.00000 198 -6.5492 2.00000 199 -6.4414 2.00000 200 -6.4248 2.00000 201 -6.4173 2.00000 202 -6.3482 2.00000 203 -6.2343 2.00000 204 -6.2316 2.00000 205 -6.2100 2.00000 206 -6.1334 2.00000 207 -6.1233 2.00000 208 -6.0914 2.00000 209 -6.0793 2.00000 210 -6.0705 2.00000 211 -6.0532 2.00000 212 -6.0367 2.00000 213 -6.0281 2.00000 214 -6.0071 2.00000 215 -6.0060 2.00000 216 -5.9873 2.00000 217 -5.9640 2.00000 218 -5.9355 2.00000 219 -5.9311 2.00000 220 -5.8909 2.00000 221 -5.8857 2.00000 222 -5.8765 2.00000 223 -5.8266 2.00000 224 -5.8230 2.00000 225 -5.7957 2.00000 226 -5.7769 2.00000 227 -5.7756 2.00000 228 -5.7283 2.00000 229 -5.7142 2.00000 230 -5.6794 2.00000 231 -5.6511 2.00000 232 -5.6367 2.00000 233 -5.6257 2.00000 234 -5.5333 2.00000 235 -5.5043 2.00000 236 -5.4708 2.00000 237 -5.3960 2.00000 238 -5.3100 2.00000 239 -5.2828 2.00000 240 -5.2521 2.00000 241 -5.2014 2.00000 242 -5.1717 2.00000 243 -5.1457 2.00000 244 -5.1406 2.00000 245 -5.1266 2.00000 246 -5.0940 2.00000 247 -5.0864 2.00000 248 -5.0786 2.00000 249 -5.0535 2.00000 250 -5.0357 2.00000 251 -5.0181 2.00000 252 -5.0112 2.00000 253 -4.9863 2.00000 254 -4.9828 2.00000 255 -4.9593 2.00000 256 -4.9128 2.00000 257 -4.8761 2.00000 258 -4.8258 2.00000 259 -4.8057 2.00000 260 -4.7959 2.00000 261 -4.7841 2.00000 262 -4.7349 2.00000 263 -4.7295 2.00000 264 -4.7030 2.00000 265 -4.6778 2.00000 266 -4.5718 2.00000 267 -4.4669 2.00000 268 -4.3619 2.00000 269 -3.8833 2.00000 270 -3.7102 2.00000 271 -3.6048 2.00000 272 -3.4657 2.00000 273 -3.1272 2.00000 274 -3.0724 2.00000 275 -3.0717 2.00000 276 -3.0432 2.00000 277 -3.0307 2.00000 278 -2.9508 2.00000 279 -2.9201 2.00000 280 -2.9036 2.00000 281 -0.5690 0.00000 282 0.2150 0.00000 283 0.2520 0.00000 284 0.7007 0.00000 285 1.1242 0.00000 286 1.1681 0.00000 287 1.1956 0.00000 288 1.3514 0.00000 289 1.4589 0.00000 290 1.5540 0.00000 291 1.7159 0.00000 292 1.7531 0.00000 293 1.8121 0.00000 294 1.8532 0.00000 295 1.9664 0.00000 296 2.0353 0.00000 297 2.0813 0.00000 298 2.1781 0.00000 299 2.2305 0.00000 300 2.2463 0.00000 301 2.3385 0.00000 302 2.3805 0.00000 303 2.4352 0.00000 304 2.4691 0.00000 305 2.5717 0.00000 306 2.6334 0.00000 307 2.6969 0.00000 308 2.7770 0.00000 309 2.7903 0.00000 310 2.8054 0.00000 311 2.8491 0.00000 312 2.8635 0.00000 313 2.9029 0.00000 314 2.9636 0.00000 315 3.0477 0.00000 316 3.0523 0.00000 317 3.1353 0.00000 318 3.1615 0.00000 319 3.1739 0.00000 320 3.1955 0.00000 321 3.2837 0.00000 322 3.2847 0.00000 323 3.3370 0.00000 324 3.3755 0.00000 325 3.4175 0.00000 326 3.4247 0.00000 327 3.4946 0.00000 328 3.4999 0.00000 329 3.5562 0.00000 330 3.5570 0.00000 331 3.6095 0.00000 332 3.6626 0.00000 333 3.6663 0.00000 334 3.7107 0.00000 335 3.7230 0.00000 336 3.7446 0.00000 337 3.7801 0.00000 338 3.8189 0.00000 339 3.8722 0.00000 340 3.8899 0.00000 341 3.9237 0.00000 342 3.9314 0.00000 343 3.9885 0.00000 344 4.0128 0.00000 345 4.0245 0.00000 346 4.0471 0.00000 347 4.0506 0.00000 348 4.0850 0.00000 349 4.1142 0.00000 350 4.1235 0.00000 351 4.1774 0.00000 352 4.1814 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8111 2.00000 2 -33.3032 2.00000 3 -33.2273 2.00000 4 -33.2273 2.00000 5 -32.6364 2.00000 6 -32.5520 2.00000 7 -32.3262 2.00000 8 -32.3258 2.00000 9 -27.5004 2.00000 10 -27.4931 2.00000 11 -27.1166 2.00000 12 -27.1091 2.00000 13 -25.5484 2.00000 14 -25.5420 2.00000 15 -25.4495 2.00000 16 -25.4440 2.00000 17 -24.9979 2.00000 18 -24.9960 2.00000 19 -24.7949 2.00000 20 -24.7921 2.00000 21 -24.7577 2.00000 22 -24.7559 2.00000 23 -24.5204 2.00000 24 -24.5186 2.00000 25 -24.2296 2.00000 26 -24.1063 2.00000 27 -23.7373 2.00000 28 -23.7086 2.00000 29 -23.7048 2.00000 30 -23.6894 2.00000 31 -23.3997 2.00000 32 -23.3427 2.00000 33 -23.3270 2.00000 34 -23.3043 2.00000 35 -23.2981 2.00000 36 -23.2602 2.00000 37 -23.1909 2.00000 38 -23.1752 2.00000 39 -23.0805 2.00000 40 -23.0751 2.00000 41 -23.0285 2.00000 42 -22.9727 2.00000 43 -22.9150 2.00000 44 -22.9014 2.00000 45 -22.8567 2.00000 46 -22.7808 2.00000 47 -22.7753 2.00000 48 -22.7617 2.00000 49 -22.7559 2.00000 50 -22.4183 2.00000 51 -21.4724 2.00000 52 -21.4616 2.00000 53 -21.3822 2.00000 54 -21.3808 2.00000 55 -21.3542 2.00000 56 -21.3402 2.00000 57 -21.3248 2.00000 58 -21.3037 2.00000 59 -21.2668 2.00000 60 -21.2516 2.00000 61 -21.2450 2.00000 62 -21.2309 2.00000 63 -18.0134 2.00000 64 -17.8979 2.00000 65 -17.8296 2.00000 66 -17.7908 2.00000 67 -17.7829 2.00000 68 -17.6923 2.00000 69 -17.6811 2.00000 70 -17.3224 2.00000 71 -17.2520 2.00000 72 -17.1598 2.00000 73 -17.1476 2.00000 74 -16.8322 2.00000 75 -16.7871 2.00000 76 -16.7705 2.00000 77 -16.7439 2.00000 78 -16.7299 2.00000 79 -16.7223 2.00000 80 -16.6546 2.00000 81 -16.6535 2.00000 82 -16.5618 2.00000 83 -16.1620 2.00000 84 -16.1538 2.00000 85 -16.0882 2.00000 86 -16.0661 2.00000 87 -16.0530 2.00000 88 -16.0329 2.00000 89 -15.8873 2.00000 90 -15.8714 2.00000 91 -15.8493 2.00000 92 -15.8405 2.00000 93 -15.8302 2.00000 94 -15.8243 2.00000 95 -13.4174 2.00000 96 -13.2613 2.00000 97 -13.1906 2.00000 98 -13.1199 2.00000 99 -13.0526 2.00000 100 -12.9054 2.00000 101 -12.6562 2.00000 102 -12.5622 2.00000 103 -12.4082 2.00000 104 -12.3592 2.00000 105 -12.2399 2.00000 106 -12.2269 2.00000 107 -12.1717 2.00000 108 -12.0171 2.00000 109 -11.8652 2.00000 110 -11.8606 2.00000 111 -11.7440 2.00000 112 -11.6510 2.00000 113 -11.6187 2.00000 114 -11.5241 2.00000 115 -11.5240 2.00000 116 -11.3439 2.00000 117 -11.3229 2.00000 118 -11.1976 2.00000 119 -11.0956 2.00000 120 -11.0578 2.00000 121 -10.9250 2.00000 122 -10.8952 2.00000 123 -10.8856 2.00000 124 -10.8401 2.00000 125 -10.7967 2.00000 126 -10.7934 2.00000 127 -10.7392 2.00000 128 -10.6584 2.00000 129 -10.5863 2.00000 130 -10.5672 2.00000 131 -10.4342 2.00000 132 -10.4288 2.00000 133 -10.3754 2.00000 134 -10.1803 2.00000 135 -10.1683 2.00000 136 -10.0911 2.00000 137 -10.0908 2.00000 138 -10.0607 2.00000 139 -9.9797 2.00000 140 -9.9393 2.00000 141 -9.7126 2.00000 142 -9.6769 2.00000 143 -9.5355 2.00000 144 -9.4306 2.00000 145 -9.4011 2.00000 146 -9.3600 2.00000 147 -9.3012 2.00000 148 -9.2649 2.00000 149 -9.1175 2.00000 150 -9.0347 2.00000 151 -8.9628 2.00000 152 -8.9316 2.00000 153 -8.8788 2.00000 154 -8.6776 2.00000 155 -8.4507 2.00000 156 -8.4027 2.00000 157 -8.3762 2.00000 158 -8.2864 2.00000 159 -8.2105 2.00000 160 -8.1508 2.00000 161 -7.9891 2.00000 162 -7.9788 2.00000 163 -7.9527 2.00000 164 -7.9426 2.00000 165 -7.9127 2.00000 166 -7.8370 2.00000 167 -7.7699 2.00000 168 -7.7621 2.00000 169 -7.7279 2.00000 170 -7.6400 2.00000 171 -7.6302 2.00000 172 -7.5693 2.00000 173 -7.5013 2.00000 174 -7.4829 2.00000 175 -7.4743 2.00000 176 -7.4129 2.00000 177 -7.3950 2.00000 178 -7.2842 2.00000 179 -7.2284 2.00000 180 -7.2087 2.00000 181 -7.1773 2.00000 182 -7.1640 2.00000 183 -7.1182 2.00000 184 -7.0834 2.00000 185 -7.0657 2.00000 186 -7.0422 2.00000 187 -7.0238 2.00000 188 -6.9436 2.00000 189 -6.9399 2.00000 190 -6.8980 2.00000 191 -6.8970 2.00000 192 -6.8196 2.00000 193 -6.8154 2.00000 194 -6.7265 2.00000 195 -6.7238 2.00000 196 -6.7029 2.00000 197 -6.6622 2.00000 198 -6.5469 2.00000 199 -6.4574 2.00000 200 -6.3944 2.00000 201 -6.3433 2.00000 202 -6.3156 2.00000 203 -6.2688 2.00000 204 -6.2295 2.00000 205 -6.1988 2.00000 206 -6.1481 2.00000 207 -6.1145 2.00000 208 -6.0978 2.00000 209 -6.0629 2.00000 210 -6.0440 2.00000 211 -6.0413 2.00000 212 -6.0407 2.00000 213 -6.0240 2.00000 214 -6.0131 2.00000 215 -5.9965 2.00000 216 -5.9874 2.00000 217 -5.9726 2.00000 218 -5.9721 2.00000 219 -5.9456 2.00000 220 -5.9148 2.00000 221 -5.8725 2.00000 222 -5.8605 2.00000 223 -5.8536 2.00000 224 -5.8229 2.00000 225 -5.7948 2.00000 226 -5.7748 2.00000 227 -5.7700 2.00000 228 -5.7613 2.00000 229 -5.7317 2.00000 230 -5.6901 2.00000 231 -5.6705 2.00000 232 -5.6378 2.00000 233 -5.6008 2.00000 234 -5.4952 2.00000 235 -5.4719 2.00000 236 -5.4667 2.00000 237 -5.3820 2.00000 238 -5.3331 2.00000 239 -5.2724 2.00000 240 -5.2676 2.00000 241 -5.1787 2.00000 242 -5.1672 2.00000 243 -5.1661 2.00000 244 -5.1506 2.00000 245 -5.1476 2.00000 246 -5.1125 2.00000 247 -5.1111 2.00000 248 -5.0999 2.00000 249 -5.0767 2.00000 250 -5.0460 2.00000 251 -5.0343 2.00000 252 -5.0085 2.00000 253 -5.0024 2.00000 254 -4.9596 2.00000 255 -4.9042 2.00000 256 -4.9010 2.00000 257 -4.8828 2.00000 258 -4.8726 2.00000 259 -4.8167 2.00000 260 -4.8042 2.00000 261 -4.7856 2.00000 262 -4.7467 2.00000 263 -4.7343 2.00000 264 -4.7032 2.00000 265 -4.6853 2.00000 266 -4.5696 2.00000 267 -4.4667 2.00000 268 -4.3644 2.00000 269 -3.8280 2.00000 270 -3.6612 2.00000 271 -3.6530 2.00000 272 -3.5147 2.00000 273 -3.1307 2.00000 274 -3.0806 2.00000 275 -3.0675 2.00000 276 -3.0499 2.00000 277 -3.0024 2.00000 278 -2.9391 2.00000 279 -2.9357 2.00000 280 -2.9174 2.00000 281 -0.0792 0.00000 282 -0.0425 0.00000 283 0.5417 0.00000 284 0.7120 0.00000 285 0.7403 0.00000 286 0.8989 0.00000 287 0.9345 0.00000 288 1.2240 0.00000 289 1.6066 0.00000 290 1.7070 0.00000 291 1.7180 0.00000 292 1.7745 0.00000 293 1.8585 0.00000 294 1.8812 0.00000 295 1.9636 0.00000 296 2.0773 0.00000 297 2.1104 0.00000 298 2.1415 0.00000 299 2.2212 0.00000 300 2.3446 0.00000 301 2.3748 0.00000 302 2.4191 0.00000 303 2.5093 0.00000 304 2.5404 0.00000 305 2.5862 0.00000 306 2.6372 0.00000 307 2.6827 0.00000 308 2.6830 0.00000 309 2.7651 0.00000 310 2.7911 0.00000 311 2.8297 0.00000 312 2.8928 0.00000 313 2.9120 0.00000 314 2.9936 0.00000 315 3.0239 0.00000 316 3.0922 0.00000 317 3.1636 0.00000 318 3.1671 0.00000 319 3.2153 0.00000 320 3.2227 0.00000 321 3.2392 0.00000 322 3.2676 0.00000 323 3.2698 0.00000 324 3.3492 0.00000 325 3.3736 0.00000 326 3.4133 0.00000 327 3.4466 0.00000 328 3.4710 0.00000 329 3.5362 0.00000 330 3.5708 0.00000 331 3.6063 0.00000 332 3.6458 0.00000 333 3.6724 0.00000 334 3.7247 0.00000 335 3.7437 0.00000 336 3.7499 0.00000 337 3.7693 0.00000 338 3.8002 0.00000 339 3.8034 0.00000 340 3.8081 0.00000 341 3.8679 0.00000 342 3.8883 0.00000 343 3.9136 0.00000 344 3.9224 0.00000 345 3.9675 0.00000 346 4.0406 0.00000 347 4.0441 0.00000 348 4.0714 0.00000 349 4.1086 0.00000 350 4.1147 0.00000 351 4.1627 0.00000 352 4.1679 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.522 -1.097 -0.000 0.001 -0.001 -0.000 0.001 -0.001 -1.097 -1.334 -0.000 0.003 -0.002 -0.000 0.003 -0.002 -0.000 -0.000 -18.265 -0.000 -0.000 -17.966 -0.000 -0.000 0.001 0.003 -0.000 -18.270 0.007 -0.000 -17.970 0.007 -0.001 -0.002 -0.000 0.007 -18.263 -0.000 0.007 -17.963 -0.000 -0.000 -17.966 -0.000 -0.000 -17.664 -0.000 -0.000 0.001 0.003 -0.000 -17.970 0.007 -0.000 -17.669 0.006 -0.001 -0.002 -0.000 0.007 -17.963 -0.000 0.006 -17.662 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 0.002 -0.000 -0.000 0.002 -0.000 -0.000 -0.003 -0.001 0.000 0.003 0.001 0.000 0.003 0.001 0.006 0.001 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.021 0.000 -0.047 0.022 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.197 0.000 -0.226 0.093 0.000 0.192 -0.079 0.000 0.000 -0.008 0.007 0.001 0.000 0.000 3.140 0.000 0.000 -1.129 0.000 0.000 0.057 -0.037 0.000 0.000 0.000 0.047 -0.226 0.000 2.640 0.361 0.000 -0.690 -0.290 0.000 0.000 -0.042 0.007 0.007 -0.021 0.093 0.000 0.361 3.156 0.000 -0.290 -1.126 0.000 0.000 -0.014 -0.025 -0.026 0.000 0.000 -1.129 0.000 0.000 1.130 0.000 0.000 -0.049 0.029 0.000 0.000 0.000 -0.047 0.192 0.000 -0.690 -0.290 0.000 0.748 0.221 0.000 0.000 0.033 -0.005 -0.006 0.022 -0.079 0.000 -0.290 -1.126 0.000 0.221 1.107 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.057 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.037 0.000 0.000 0.029 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.042 -0.014 0.000 0.033 0.012 0.000 0.000 0.005 -0.001 -0.000 -0.004 0.007 0.000 0.007 -0.025 0.000 -0.005 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.007 -0.026 0.000 -0.006 0.025 0.000 0.000 -0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130487 Edisp (eV): -9.53396 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127564.33239126833.96259************ -0.00000 -0.00000 702.64098 Hartree136565.34861136527.00020************ -0.00000 -0.00000 438.70848 E(xc) -2505.56959 -2509.42591 -2506.60716 0.00000 0.00000 2.12342 Local ************************254969.82713 -0.00000 -0.00000 -1093.22149 n-local -683.09254 -691.78378 -680.69900 0.00000 -0.00000 -2.85250 augment 154.28892 169.97601 156.11856 -0.00000 -0.00000 -2.54669 Kinetic 10154.06056 10373.74662 10181.12097 -0.00000 -0.00000 -45.26392 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.69615 -11.24271 -8.36670 -0.00000 0.00000 0.42359 ------------------------------------------------------------------------------------- Total -5.23495 -5.96630 -3.47429 0.00000 0.00000 0.01188 in kB -2.17622 -2.48025 -1.44430 0.00000 0.00000 0.00494 external pressure = -2.03 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.609E+02 0.510E-11 0.133E+04 0.603E+02 0.346E-13 -.133E+04 0.599E+00 0.000E+00 -.134E+01 -.153E-03 0.580E-12 0.377E-03 -.488E+02 0.602E-12 0.871E+03 0.484E+02 0.169E-13 -.868E+03 0.458E+00 0.000E+00 -.320E+01 0.164E-03 0.141E-11 0.534E-03 0.876E+02 -.647E+02 0.674E+03 -.878E+02 0.643E+02 -.671E+03 0.123E+00 0.361E+00 -.244E+01 0.177E-02 0.127E-02 0.458E-03 0.876E+02 0.647E+02 0.674E+03 -.878E+02 -.643E+02 -.671E+03 0.123E+00 -.361E+00 -.244E+01 0.177E-02 -.127E-02 0.458E-03 -.858E+02 0.155E-11 0.774E+03 0.854E+02 -.142E-13 -.773E+03 0.363E+00 0.000E+00 -.619E+00 -.125E-02 0.117E-11 0.142E-02 -.593E+02 -.170E-12 0.135E+04 0.580E+02 0.160E-13 -.134E+04 0.128E+01 0.000E+00 -.253E+01 0.785E-03 -.105E-12 0.840E-03 -.489E+01 -.465E+02 0.135E+04 0.602E+01 0.469E+02 -.135E+04 -.105E+01 -.410E+00 -.305E+01 0.434E-03 -.957E-03 0.202E-02 -.489E+01 0.465E+02 0.135E+04 0.602E+01 -.469E+02 -.135E+04 -.105E+01 0.410E+00 -.305E+01 0.434E-03 0.957E-03 0.202E-02 -.558E+01 0.213E+02 0.231E+03 0.525E+01 -.206E+02 -.230E+03 0.331E+00 -.630E+00 -.110E+01 -.196E-03 0.447E-03 0.174E-03 -.558E+01 -.213E+02 0.231E+03 0.525E+01 0.206E+02 -.230E+03 0.331E+00 0.630E+00 -.110E+01 -.196E-03 -.447E-03 0.174E-03 -.134E+02 0.648E+01 -.130E+03 0.133E+02 -.587E+01 0.132E+03 0.557E-01 -.602E+00 -.194E+01 0.109E-03 0.397E-03 -.204E-03 -.134E+02 -.648E+01 -.130E+03 0.133E+02 0.587E+01 0.132E+03 0.557E-01 0.602E+00 -.194E+01 0.109E-03 -.397E-03 -.204E-03 0.106E+02 0.427E-12 -.153E+03 -.109E+02 -.577E-14 0.155E+03 0.328E+00 0.000E+00 -.147E+01 -.469E-03 -.151E-12 -.544E-03 0.487E+01 0.358E-13 -.137E+03 -.460E+01 -.821E-14 0.138E+03 -.257E+00 0.000E+00 -.127E+01 0.360E-03 0.276E-12 0.213E-03 -.609E+00 0.182E+02 -.152E+03 0.326E+00 -.181E+02 0.154E+03 0.277E+00 -.750E-01 -.186E+01 -.251E-04 0.319E-03 0.152E-03 -.609E+00 -.182E+02 -.152E+03 0.326E+00 0.181E+02 0.154E+03 0.277E+00 0.750E-01 -.186E+01 -.251E-04 -.319E-03 0.152E-03 0.553E+01 0.267E+02 0.789E+02 -.576E+01 -.287E+02 -.748E+02 0.234E+00 0.203E+01 -.413E+01 -.198E-02 0.354E-03 0.103E-02 0.553E+01 -.267E+02 0.789E+02 -.576E+01 0.287E+02 -.748E+02 0.234E+00 -.203E+01 -.413E+01 -.198E-02 -.354E-03 0.103E-02 -.220E+01 0.128E+02 0.106E+03 0.353E+01 -.134E+02 -.106E+03 -.131E+01 0.584E+00 -.524E+00 -.135E-02 0.164E-03 -.474E-02 -.220E+01 -.128E+02 0.106E+03 0.353E+01 0.134E+02 -.106E+03 -.131E+01 -.584E+00 -.524E+00 -.135E-02 -.164E-03 -.474E-02 0.217E+02 0.427E+02 -.860E+03 -.200E+02 -.432E+02 0.867E+03 -.176E+01 0.514E+00 -.691E+01 -.196E-03 0.196E-02 -.426E-02 0.217E+02 -.427E+02 -.860E+03 -.200E+02 0.432E+02 0.867E+03 -.176E+01 -.514E+00 -.691E+01 -.196E-03 -.196E-02 -.426E-02 -.698E+01 0.155E+02 -.847E+03 0.778E+01 -.142E+02 0.855E+03 -.846E+00 -.132E+01 -.768E+01 0.340E-02 0.189E-02 -.619E-02 -.698E+01 -.155E+02 -.847E+03 0.778E+01 0.142E+02 0.855E+03 -.846E+00 0.132E+01 -.768E+01 0.340E-02 -.189E-02 -.619E-02 0.128E+02 0.731E-11 0.864E+03 -.127E+02 -.120E-13 -.864E+03 -.165E+00 0.000E+00 0.115E+00 0.353E-03 0.110E-11 -.292E-03 -.669E+02 0.403E-11 0.288E+03 0.670E+02 -.345E-14 -.287E+03 -.162E+00 0.000E+00 -.796E+00 0.191E-03 0.157E-11 0.600E-03 -.481E+02 -.545E+02 0.622E+03 0.485E+02 0.547E+02 -.621E+03 -.341E+00 -.246E+00 -.697E+00 -.319E-03 0.575E-03 0.840E-03 -.481E+02 0.545E+02 0.622E+03 0.485E+02 -.547E+02 -.621E+03 -.341E+00 0.246E+00 -.697E+00 -.319E-03 -.575E-03 0.840E-03 0.133E+02 0.767E-12 0.100E+04 -.128E+02 0.799E-14 -.100E+04 -.595E+00 0.000E+00 0.555E+00 -.117E-03 0.411E-12 0.172E-02 0.273E+02 0.120E-11 0.110E+04 -.278E+02 -.173E-13 -.110E+04 0.563E+00 0.000E+00 0.617E+00 -.542E-03 -.587E-12 0.114E-02 0.478E+02 -.347E+02 0.110E+04 -.484E+02 0.350E+02 -.110E+04 0.526E+00 -.383E+00 0.103E+01 0.630E-03 -.773E-03 0.153E-03 0.478E+02 0.347E+02 0.110E+04 -.484E+02 -.350E+02 -.110E+04 0.526E+00 0.383E+00 0.103E+01 0.630E-03 0.773E-03 0.153E-03 -.140E+03 -.145E+03 -.144E+03 0.165E+03 0.174E+03 0.162E+03 -.254E+02 -.293E+02 -.181E+02 -.311E-02 -.103E-03 -.116E-02 -.140E+03 0.145E+03 -.144E+03 0.165E+03 -.174E+03 0.162E+03 -.254E+02 0.293E+02 -.181E+02 -.311E-02 0.103E-03 -.116E-02 -.128E+03 0.247E+03 -.278E+02 0.155E+03 -.283E+03 0.337E+02 -.270E+02 0.360E+02 -.586E+01 -.157E-02 0.177E-02 -.411E-03 -.128E+03 -.247E+03 -.278E+02 0.155E+03 0.283E+03 0.337E+02 -.270E+02 -.360E+02 -.586E+01 -.157E-02 -.177E-02 -.411E-03 0.236E+03 0.618E+02 -.131E+03 -.278E+03 -.683E+02 0.147E+03 0.425E+02 0.646E+01 -.161E+02 -.480E-04 0.298E-02 -.603E-04 0.236E+03 -.618E+02 -.131E+03 -.278E+03 0.683E+02 0.147E+03 0.425E+02 -.646E+01 -.161E+02 -.480E-04 -.298E-02 -.603E-04 -.910E+02 -.199E+03 -.853E+02 0.105E+03 0.237E+03 0.969E+02 -.142E+02 -.380E+02 -.117E+02 -.597E-03 -.477E-04 -.770E-03 -.910E+02 0.199E+03 -.853E+02 0.105E+03 -.237E+03 0.969E+02 -.142E+02 0.380E+02 -.117E+02 -.597E-03 0.477E-04 -.770E-03 -.630E+02 0.216E+03 -.658E+02 0.711E+02 -.256E+03 0.775E+02 -.804E+01 0.399E+02 -.117E+02 0.212E-02 0.237E-02 0.187E-02 -.630E+02 -.216E+03 -.658E+02 0.711E+02 0.256E+03 0.775E+02 -.804E+01 -.399E+02 -.117E+02 0.212E-02 -.237E-02 0.187E-02 0.204E+03 -.333E+02 0.100E+02 -.241E+03 0.448E+02 -.293E+01 0.376E+02 -.115E+02 -.712E+01 -.430E-03 0.155E-03 0.737E-03 0.204E+03 0.333E+02 0.100E+02 -.241E+03 -.448E+02 -.293E+01 0.376E+02 0.115E+02 -.712E+01 -.430E-03 -.155E-03 0.737E-03 0.157E+02 -.200E+02 0.611E+03 -.211E+02 0.305E+02 -.644E+03 0.537E+01 -.105E+02 0.329E+02 -.166E-02 0.193E-02 0.155E-02 0.157E+02 0.200E+02 0.611E+03 -.211E+02 -.305E+02 -.644E+03 0.537E+01 0.105E+02 0.329E+02 -.166E-02 -.193E-02 0.155E-02 -.672E+02 0.185E+02 0.653E+03 0.751E+02 -.176E+02 -.694E+03 -.791E+01 -.951E+00 0.413E+02 0.980E-03 0.124E-02 -.158E-02 -.672E+02 -.185E+02 0.653E+03 0.751E+02 0.176E+02 -.694E+03 -.791E+01 0.951E+00 0.413E+02 0.980E-03 -.124E-02 -.158E-02 0.130E+03 -.207E-11 -.165E+03 -.942E+02 0.107E-13 0.181E+03 -.362E+02 0.000E+00 -.161E+02 0.864E-04 0.111E-11 0.417E-03 -.370E+02 0.454E+02 0.626E+03 0.590E+02 -.277E+02 -.632E+03 -.220E+02 -.178E+02 0.543E+01 -.210E-03 0.310E-02 0.157E-02 -.370E+02 -.454E+02 0.626E+03 0.590E+02 0.277E+02 -.632E+03 -.220E+02 0.178E+02 0.543E+01 -.210E-03 -.310E-02 0.157E-02 -.186E+03 -.113E+03 -.221E+03 0.208E+03 0.110E+03 0.258E+03 -.219E+02 0.283E+01 -.368E+02 0.162E-03 -.399E-03 0.537E-04 -.186E+03 0.113E+03 -.221E+03 0.208E+03 -.110E+03 0.258E+03 -.219E+02 -.283E+01 -.368E+02 0.162E-03 0.399E-03 0.537E-04 -.230E+02 0.156E+03 -.303E+03 -.524E+01 -.148E+03 0.329E+03 0.282E+02 -.795E+01 -.259E+02 -.688E-03 0.124E-02 -.539E-03 -.230E+02 -.156E+03 -.303E+03 -.524E+01 0.148E+03 0.329E+03 0.282E+02 0.795E+01 -.259E+02 -.688E-03 -.124E-02 -.539E-03 0.478E+02 0.672E+02 0.541E+03 -.577E+02 -.423E+02 -.557E+03 0.994E+01 -.249E+02 0.160E+02 -.335E-03 0.166E-02 0.352E-03 0.478E+02 -.672E+02 0.541E+03 -.577E+02 0.423E+02 -.557E+03 0.994E+01 0.249E+02 0.160E+02 -.335E-03 -.166E-02 0.352E-03 0.732E+02 -.250E+03 -.650E+03 -.836E+02 0.285E+03 0.639E+03 0.104E+02 -.346E+02 0.115E+02 -.978E-03 0.135E-02 -.349E-03 0.732E+02 0.250E+03 -.650E+03 -.836E+02 -.285E+03 0.639E+03 0.104E+02 0.346E+02 0.115E+02 -.978E-03 -.135E-02 -.349E-03 0.133E+03 0.287E+03 -.749E+03 -.149E+03 -.321E+03 0.743E+03 0.162E+02 0.335E+02 0.620E+01 -.134E-02 0.453E-03 -.469E-02 0.133E+03 -.287E+03 -.749E+03 -.149E+03 0.321E+03 0.743E+03 0.162E+02 -.335E+02 0.620E+01 -.134E-02 -.453E-03 -.469E-02 -.261E+03 0.207E+02 -.652E+03 0.297E+03 -.155E+02 0.638E+03 -.361E+02 -.521E+01 0.137E+02 0.634E-03 0.111E-03 -.517E-02 -.261E+03 -.207E+02 -.652E+03 0.297E+03 0.155E+02 0.638E+03 -.361E+02 0.521E+01 0.137E+02 0.634E-03 -.111E-03 -.517E-02 0.183E+03 -.198E+03 -.724E+03 -.204E+03 0.225E+03 0.716E+03 0.208E+02 -.279E+02 0.826E+01 -.192E-02 0.205E-02 -.492E-02 0.183E+03 0.198E+03 -.724E+03 -.204E+03 -.225E+03 0.716E+03 0.208E+02 0.279E+02 0.826E+01 -.192E-02 -.205E-02 -.492E-02 0.134E+03 0.221E+03 -.661E+03 -.151E+03 -.247E+03 0.650E+03 0.171E+02 0.263E+02 0.111E+02 -.175E-05 0.109E-02 -.394E-03 0.134E+03 -.221E+03 -.661E+03 -.151E+03 0.247E+03 0.650E+03 0.171E+02 -.263E+02 0.111E+02 -.175E-05 -.109E-02 -.394E-03 -.280E+03 0.533E+02 -.747E+03 0.320E+03 -.607E+02 0.742E+03 -.400E+02 0.738E+01 0.521E+01 0.173E-02 0.718E-03 -.120E-02 -.280E+03 -.533E+02 -.747E+03 0.320E+03 0.607E+02 0.742E+03 -.400E+02 -.738E+01 0.521E+01 0.173E-02 -.718E-03 -.120E-02 -.910E+00 0.479E+02 -.125E+04 0.554E+01 -.469E+02 0.131E+04 -.463E+01 -.992E+00 -.531E+02 -.291E-03 -.111E-02 -.322E-02 -.910E+00 -.479E+02 -.125E+04 0.554E+01 0.469E+02 0.131E+04 -.463E+01 0.992E+00 -.531E+02 -.291E-03 0.111E-02 -.322E-02 0.326E+02 0.210E+02 -.125E+04 -.397E+02 -.220E+02 0.130E+04 0.712E+01 0.979E+00 -.536E+02 0.999E-03 -.549E-03 -.626E-02 0.326E+02 -.210E+02 -.125E+04 -.397E+02 0.220E+02 0.130E+04 0.712E+01 -.979E+00 -.536E+02 0.999E-03 0.549E-03 -.626E-02 -.129E+03 -.156E-11 -.600E+03 0.983E+02 0.688E-14 0.582E+03 0.312E+02 0.000E+00 0.185E+02 0.420E-03 0.882E-12 0.663E-03 0.139E+03 -.350E-11 -.260E+03 -.104E+03 -.319E-13 0.269E+03 -.355E+02 0.000E+00 -.865E+01 0.903E-04 -.434E-12 -.244E-03 -.144E+03 -.164E-11 -.570E+03 0.113E+03 0.153E-13 0.560E+03 0.309E+02 0.000E+00 0.104E+02 -.808E-03 -.566E-12 -.312E-02 -.237E+01 -.661E+02 0.901E+03 -.591E+01 0.984E+02 -.907E+03 0.831E+01 -.324E+02 0.554E+01 -.713E-03 -.444E-03 0.690E-03 -.237E+01 0.661E+02 0.901E+03 -.591E+01 -.984E+02 -.907E+03 0.831E+01 0.324E+02 0.554E+01 -.713E-03 0.444E-03 0.690E-03 0.125E+03 -.128E+03 -.573E+03 -.124E+03 0.127E+03 0.535E+03 -.459E+00 0.823E+00 0.384E+02 -.779E-04 0.140E-02 -.334E-03 0.125E+03 0.128E+03 -.573E+03 -.124E+03 -.127E+03 0.535E+03 -.459E+00 -.823E+00 0.384E+02 -.779E-04 -.140E-02 -.334E-03 0.101E+03 0.168E+03 -.539E+03 -.108E+03 -.169E+03 0.503E+03 0.710E+01 0.117E+01 0.356E+02 -.794E-03 0.320E-03 -.112E-02 0.101E+03 -.168E+03 -.539E+03 -.108E+03 0.169E+03 0.503E+03 0.710E+01 -.117E+01 0.356E+02 -.794E-03 -.320E-03 -.112E-02 0.139E+02 0.448E+01 0.866E+03 0.713E+01 0.526E+01 -.842E+03 -.210E+02 -.973E+01 -.238E+02 0.482E-03 -.134E-02 0.557E-03 0.139E+02 -.448E+01 0.866E+03 0.713E+01 -.526E+01 -.842E+03 -.210E+02 0.973E+01 -.238E+02 0.482E-03 0.134E-02 0.557E-03 0.624E+02 0.538E-12 0.277E+03 -.394E+02 0.355E-14 -.244E+03 -.230E+02 0.000E+00 -.322E+02 0.222E-02 -.112E-11 0.117E-02 -.133E+03 0.333E-12 -.943E+03 0.137E+03 0.393E-15 0.903E+03 -.344E+01 0.000E+00 0.399E+02 0.298E-02 -.577E-12 -.512E-02 0.410E+02 -.159E-12 0.886E+02 -.427E+02 0.277E-14 -.969E+02 0.173E+01 0.000E+00 0.831E+01 -.395E-04 0.189E-12 -.191E-03 0.909E+02 0.234E-12 -.896E+02 -.981E+02 -.245E-14 0.941E+02 0.718E+01 0.000E+00 -.453E+01 -.234E-03 0.137E-12 0.770E-04 0.533E+02 0.103E+02 0.150E+03 -.591E+02 -.105E+02 -.153E+03 0.576E+01 0.185E+00 0.379E+01 -.107E-03 0.306E-03 0.924E-04 0.533E+02 -.103E+02 0.150E+03 -.591E+02 0.105E+02 -.153E+03 0.576E+01 -.185E+00 0.379E+01 -.107E-03 -.306E-03 0.924E-04 -.161E+01 0.535E+02 0.307E+02 0.145E+01 -.588E+02 -.255E+02 0.140E+00 0.527E+01 -.518E+01 -.455E-04 0.177E-03 0.210E-03 -.161E+01 -.535E+02 0.307E+02 0.145E+01 0.588E+02 -.255E+02 0.140E+00 -.527E+01 -.518E+01 -.455E-04 -.177E-03 0.210E-03 -.427E+02 -.745E+01 0.730E+02 0.456E+02 0.586E+01 -.806E+02 -.286E+01 0.163E+01 0.755E+01 0.960E-06 0.632E-04 0.159E-03 -.427E+02 0.745E+01 0.730E+02 0.456E+02 -.586E+01 -.806E+02 -.286E+01 -.163E+01 0.755E+01 0.960E-06 -.632E-04 0.159E-03 0.199E+02 -.448E+02 -.175E+02 -.269E+02 0.482E+02 0.169E+02 0.703E+01 -.341E+01 0.564E+00 -.753E-04 -.149E-04 -.507E-04 0.199E+02 0.448E+02 -.175E+02 -.269E+02 -.482E+02 0.169E+02 0.703E+01 0.341E+01 0.564E+00 -.753E-04 0.149E-04 -.507E-04 -.649E+02 0.266E+02 -.631E+02 0.728E+02 -.256E+02 0.648E+02 -.785E+01 -.109E+01 -.164E+01 -.668E-04 0.151E-03 -.143E-03 -.649E+02 -.266E+02 -.631E+02 0.728E+02 0.256E+02 0.648E+02 -.785E+01 0.109E+01 -.164E+01 -.668E-04 -.151E-03 -.143E-03 -.382E+01 0.525E+02 0.521E+02 0.295E+01 -.564E+02 -.593E+02 0.901E+00 0.394E+01 0.722E+01 -.116E-03 0.142E-03 0.602E-04 -.382E+01 -.525E+02 0.521E+02 0.295E+01 0.564E+02 -.593E+02 0.901E+00 -.394E+01 0.722E+01 -.116E-03 -.142E-03 0.602E-04 0.898E+01 0.885E+02 0.979E+02 -.908E+01 -.964E+02 -.993E+02 0.113E+00 0.786E+01 0.132E+01 -.329E-05 0.557E-04 0.536E-04 0.898E+01 -.885E+02 0.979E+02 -.908E+01 0.964E+02 -.993E+02 0.113E+00 -.786E+01 0.132E+01 -.329E-05 -.557E-04 0.536E-04 -.152E+02 0.291E+01 0.137E+02 0.187E+02 -.175E+01 -.769E+01 -.348E+01 -.118E+01 -.601E+01 0.151E-03 0.207E-03 0.281E-03 -.152E+02 -.291E+01 0.137E+02 0.187E+02 0.175E+01 -.769E+01 -.348E+01 0.118E+01 -.601E+01 0.151E-03 -.207E-03 0.281E-03 -.348E+02 -.712E-12 -.220E+03 0.355E+02 0.226E-14 0.228E+03 -.731E+00 0.000E+00 -.851E+01 -.969E-05 0.119E-12 -.439E-03 -.949E+02 0.280E-12 -.579E+02 0.103E+03 -.369E-14 0.544E+02 -.779E+01 0.000E+00 0.352E+01 -.316E-03 0.130E-12 0.324E-03 0.441E+02 0.204E-12 0.532E+02 -.469E+02 -.461E-14 -.609E+02 0.273E+01 0.000E+00 0.765E+01 0.174E-03 -.941E-13 0.679E-04 -.396E+02 0.141E-12 -.180E+03 0.406E+02 0.104E-14 0.187E+03 -.103E+01 0.000E+00 -.699E+01 0.458E-04 -.111E-12 -.786E-03 0.936E+02 -.343E-12 -.115E+03 -.100E+03 0.212E-14 0.120E+03 0.668E+01 0.000E+00 -.521E+01 0.165E-03 -.131E-12 -.155E-03 -.105E+03 -.216E-12 -.526E+02 0.113E+03 0.395E-14 0.489E+02 -.765E+01 0.000E+00 0.370E+01 0.816E-05 -.914E-13 -.401E-03 -.508E+02 0.218E+02 0.969E+02 0.559E+02 -.242E+02 -.932E+02 -.509E+01 0.235E+01 -.378E+01 -.118E-03 -.868E-04 0.792E-04 -.508E+02 -.218E+02 0.969E+02 0.559E+02 0.242E+02 -.932E+02 -.509E+01 -.235E+01 -.378E+01 -.118E-03 0.868E-04 0.792E-04 0.196E+02 0.488E+02 0.193E+03 -.217E+02 -.549E+02 -.197E+03 0.209E+01 0.610E+01 0.401E+01 -.887E-04 -.437E-05 0.166E-03 0.196E+02 -.488E+02 0.193E+03 -.217E+02 0.549E+02 -.197E+03 0.209E+01 -.610E+01 0.401E+01 -.887E-04 0.437E-05 0.166E-03 0.628E+02 -.187E+02 -.167E+03 -.694E+02 0.168E+02 0.172E+03 0.664E+01 0.185E+01 -.447E+01 0.245E-03 0.110E-03 -.432E-03 0.628E+02 0.187E+02 -.167E+03 -.694E+02 -.168E+02 0.172E+03 0.664E+01 -.185E+01 -.447E+01 0.245E-03 -.110E-03 -.432E-03 -.967E+01 -.459E+02 -.162E+03 0.154E+02 0.493E+02 0.166E+03 -.577E+01 -.336E+01 -.382E+01 -.171E-03 0.790E-04 -.648E-03 -.967E+01 0.459E+02 -.162E+03 0.154E+02 -.493E+02 0.166E+03 -.577E+01 0.336E+01 -.382E+01 -.171E-03 -.790E-04 -.648E-03 0.452E+02 0.162E+02 -.188E+03 -.498E+02 -.136E+02 0.194E+03 0.465E+01 -.264E+01 -.617E+01 -.271E-03 0.894E-04 -.209E-03 0.452E+02 -.162E+02 -.188E+03 -.498E+02 0.136E+02 0.194E+03 0.465E+01 0.264E+01 -.617E+01 -.271E-03 -.894E-04 -.209E-03 -.115E+02 0.503E+02 -.134E+03 0.171E+02 -.534E+02 0.137E+03 -.560E+01 0.318E+01 -.228E+01 0.201E-03 -.284E-04 -.631E-04 -.115E+02 -.503E+02 -.134E+03 0.171E+02 0.534E+02 0.137E+03 -.560E+01 -.318E+01 -.228E+01 0.201E-03 0.284E-04 -.631E-04 0.176E+02 0.693E+02 0.167E+03 -.189E+02 -.769E+02 -.169E+03 0.127E+01 0.756E+01 0.165E+01 0.484E-04 -.466E-04 0.173E-03 0.176E+02 -.693E+02 0.167E+03 -.189E+02 0.769E+02 -.169E+03 0.127E+01 -.756E+01 0.165E+01 0.484E-04 0.466E-04 0.173E-03 0.457E+02 -.372E+02 0.198E+03 -.501E+02 0.421E+02 -.203E+03 0.441E+01 -.488E+01 0.437E+01 0.132E-03 -.292E-03 0.163E-03 0.457E+02 0.372E+02 0.198E+03 -.501E+02 -.421E+02 -.203E+03 0.441E+01 0.488E+01 0.437E+01 0.132E-03 0.292E-03 0.163E-03 -.169E+02 -.186E-12 0.146E+03 0.197E+02 0.144E-14 -.153E+03 -.278E+01 0.000E+00 0.678E+01 0.245E-03 -.460E-13 0.119E-03 0.630E+02 0.146E-11 -.207E+03 -.705E+02 -.437E-14 0.211E+03 0.745E+01 0.000E+00 -.408E+01 0.660E-04 -.114E-12 -.280E-03 0.850E+02 0.308E-12 0.525E+02 -.932E+02 -.333E-15 -.531E+02 0.821E+01 0.000E+00 0.568E+00 0.198E-03 -.178E-12 0.132E-03 -.819E+02 -.970E-12 -.208E+03 0.884E+02 -.555E-15 0.213E+03 -.649E+01 0.000E+00 -.552E+01 0.829E-03 -.899E-13 -.300E-03 ----------------------------------------------------------------------------------------------- 0.648E+02 0.955E-10 0.132E+03 0.145E-11 0.181E-12 -.284E-12 -.649E+02 0.000E+00 -.132E+03 -.585E-02 -.600E-11 -.730E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.93501 8.02780 1.57944 0.002559 0.000000 -0.009315 4.45546 8.02780 4.09571 -0.002278 0.000000 0.002299 5.59157 13.19118 4.55295 0.004411 0.005740 0.001177 5.59157 2.86442 4.55295 0.004411 -0.005740 0.001177 0.03409 0.00000 4.20327 -0.005369 0.000000 0.000350 3.42083 0.00000 1.33922 -0.002892 0.000000 0.003200 2.87699 4.95616 2.18856 -0.005008 -0.006057 0.000374 2.87699 11.09944 2.18856 -0.005008 0.006057 0.000374 8.88060 12.18482 3.26354 -0.008258 0.015447 0.001209 8.88060 3.87078 3.26354 -0.008258 -0.015447 0.001209 1.39460 12.18482 7.97629 0.002112 0.001243 -0.003440 1.39460 3.87078 7.97629 0.002112 -0.001243 -0.003440 8.39658 0.00000 8.23205 0.013295 0.000000 0.015252 3.46669 8.02780 7.98928 0.010511 0.000000 -0.004714 6.15153 11.80955 8.21185 0.006858 -0.012874 0.006817 6.15153 4.24605 8.21185 0.006858 0.012874 0.006817 8.52710 13.35854 6.15534 -0.010155 0.004181 0.005542 8.52710 2.69706 6.15534 -0.010155 -0.004181 0.005542 3.78758 10.75479 5.95263 0.003650 0.002187 0.020100 3.78758 5.30081 5.95263 0.003650 -0.002187 0.020100 8.52473 13.27859 9.89804 -0.018278 0.005097 -0.064221 8.52473 2.77701 9.89804 -0.018278 -0.005097 -0.064221 3.55940 10.75997 9.82112 -0.011018 0.021759 -0.008891 3.55940 5.29563 9.82112 -0.011018 -0.021759 -0.008891 1.37463 8.02780 2.79908 0.001005 0.000000 -0.006391 7.54338 8.02780 4.89757 0.006359 0.000000 -0.006306 2.77396 14.11941 3.69240 -0.005359 -0.002343 -0.003677 2.77396 1.93619 3.69240 -0.005359 0.002343 -0.003677 6.45530 0.00000 1.98905 0.003880 0.000000 -0.002824 0.41724 0.00000 1.02252 0.000853 0.000000 -0.001281 5.69385 5.70225 1.18311 0.002061 0.007560 -0.002585 5.69385 10.35335 1.18311 0.002061 -0.007560 -0.002585 4.74000 11.68058 6.60296 0.030291 -0.003017 0.017692 4.74000 4.37502 6.60296 0.030291 0.003017 0.017692 9.48555 12.27997 6.43968 0.009905 0.000752 -0.003541 9.48555 3.77563 6.43968 0.009905 -0.000752 -0.003541 7.18541 13.06470 6.66171 -0.000931 0.001152 -0.005884 7.18541 2.99090 6.66171 -0.000931 -0.001152 -0.005884 9.03539 14.68319 6.61007 0.005190 -0.005405 0.004204 9.03539 1.37241 6.61007 0.005190 0.005405 0.004204 3.98278 9.36471 6.41873 0.008406 -0.036504 0.024859 3.98278 6.69089 6.41873 0.008406 0.036504 0.024859 2.37591 11.21073 6.20397 -0.050025 0.012337 -0.008203 2.37591 4.84487 6.20397 -0.050025 -0.012337 -0.008203 8.41593 13.48930 4.62752 0.002993 -0.007188 -0.003311 8.41593 2.56630 4.62752 0.002993 0.007188 -0.003311 4.03467 10.77792 4.47402 0.002646 0.007280 -0.060551 4.03467 5.27768 4.47402 0.002646 -0.007280 -0.060551 1.50966 8.02780 7.10657 -0.025387 0.000000 -0.012868 7.79453 10.50940 3.21674 -0.000200 -0.016341 -0.010030 7.79453 5.54620 3.21674 -0.000200 0.016341 -0.010030 2.09017 14.01592 7.10232 0.007231 0.018502 0.005936 2.09017 2.03968 7.10232 0.007231 -0.018502 0.005936 7.28361 10.14265 7.48857 0.035959 -0.009515 -0.009801 7.28361 5.91295 7.48857 0.035959 0.009515 -0.009801 0.80462 10.99662 4.01027 0.013681 -0.001885 0.002856 0.80462 5.05898 4.01027 0.013681 0.001885 0.002856 2.96046 11.99305 9.17598 0.011036 -0.004317 0.001600 2.96046 4.06255 9.17598 0.011036 0.004317 0.001600 7.74645 12.06546 9.42723 0.017535 0.023272 0.001070 7.74645 3.99014 9.42723 0.017535 -0.023272 0.001070 0.24205 13.24465 9.19668 -0.014689 -0.010797 0.026340 0.24205 2.81095 9.19668 -0.014689 0.010797 0.026340 7.77419 14.50580 9.37951 -0.002142 -0.016146 0.023866 7.77419 1.54980 9.37951 -0.002142 0.016146 0.023866 2.84259 9.56864 9.15347 0.009296 -0.007366 0.011164 2.84259 6.48696 9.15347 0.009296 0.007366 0.011164 4.99374 10.71191 9.41904 0.001532 0.008166 -0.004160 4.99374 5.34369 9.41904 0.001532 -0.008166 -0.004160 8.64925 13.31630 11.33167 0.008433 0.011495 0.010905 8.64925 2.73930 11.33167 0.008433 -0.011495 0.010905 3.36817 10.73314 11.24487 -0.001190 -0.008646 -0.010503 3.36817 5.32246 11.24487 -0.001190 0.008646 -0.010503 5.35521 8.02780 8.73131 -0.008231 0.000000 -0.034492 6.51961 0.00000 7.33423 -0.011711 0.000000 -0.004920 0.74877 0.00000 8.81523 0.015749 0.000000 0.003518 0.59476 2.95676 2.00646 0.010362 -0.003630 -0.002455 0.59476 13.09884 2.00646 0.010362 0.003630 -0.002455 5.28351 13.63865 8.73728 -0.007227 0.001060 0.011844 5.28351 2.41695 8.73728 -0.007227 -0.001060 0.011844 0.41433 10.38620 8.60969 -0.004973 -0.000123 0.012961 0.41433 5.66940 8.60969 -0.004973 0.000123 0.012961 7.29910 3.10806 2.05794 0.009669 0.005833 0.007896 7.29910 12.94754 2.05794 0.009669 -0.005833 0.007896 5.35222 0.00000 4.81080 -0.019988 0.000000 0.010818 1.00538 0.00000 11.39610 -0.031891 0.000000 -0.011633 1.28896 8.02780 6.16319 0.007682 0.000000 -0.005532 0.67388 8.02780 7.60219 -0.007380 0.000000 0.025581 6.94870 10.46472 2.66625 0.002675 0.001232 0.005224 6.94870 5.59088 2.66625 0.002675 -0.001232 0.005224 7.75972 9.78848 3.90640 -0.004801 -0.000163 -0.005235 7.75972 6.26712 3.90640 -0.004801 0.000163 -0.005235 2.40502 13.83171 6.19545 -0.006838 -0.000905 -0.000751 2.40502 2.22389 6.19545 -0.006838 0.000905 -0.000751 1.20337 14.44250 6.99487 0.001617 -0.006547 0.002124 1.20337 1.61310 6.99487 0.001617 0.006547 0.002124 8.24559 10.26321 7.66114 -0.010720 -0.000232 0.016635 8.24559 5.79239 7.66114 -0.010720 0.000232 0.016635 7.20026 9.68396 6.63196 0.001226 -0.001791 0.000581 7.20026 6.37164 6.63196 0.001226 0.001791 0.000581 0.79636 10.02361 3.85629 -0.002040 -0.006874 -0.005575 0.79636 6.03199 3.85629 -0.002040 0.006874 -0.005575 1.31421 11.14412 4.87353 0.000657 0.008998 0.008742 1.31421 4.91148 4.87353 0.000657 -0.008998 0.008742 5.45954 8.02780 9.69643 0.009779 0.000000 0.016520 6.24451 8.02780 8.34721 -0.002267 0.000000 -0.005872 6.17514 0.00000 6.41675 -0.001967 0.000000 -0.012487 0.91228 0.00000 9.80975 -0.025353 0.000000 0.011463 5.74197 0.00000 7.91646 -0.003792 0.000000 0.007514 1.62222 0.00000 8.39747 0.002064 0.000000 -0.016100 1.35554 2.59757 2.57277 -0.007791 0.002082 0.000170 1.35554 13.45803 2.57277 -0.007791 -0.002082 0.000170 0.32421 2.14684 1.49097 -0.004337 0.002885 0.005562 0.32421 13.90876 1.49097 -0.004337 -0.002885 0.005562 4.50880 13.42768 9.30025 -0.013348 -0.005972 -0.010410 4.50880 2.62792 9.30025 -0.013348 0.005972 -0.010410 6.01241 14.06843 9.25937 0.013391 0.004817 -0.005671 6.01241 1.98717 9.25937 0.013391 -0.004817 -0.005671 9.47394 10.69642 9.36813 0.008882 0.001769 0.001654 9.47394 5.35918 9.36813 0.008882 -0.001769 0.001654 1.24519 9.92405 8.96893 0.006497 0.001507 -0.004331 1.24519 6.13155 8.96893 0.006497 -0.001507 -0.004331 7.12307 2.16007 1.83365 -0.006815 0.000353 -0.002764 7.12307 13.89553 1.83365 -0.006815 -0.000353 -0.002764 6.73828 3.70117 1.50216 -0.004210 -0.002424 0.002913 6.73828 12.35443 1.50216 -0.004210 0.002424 0.002913 5.70575 0.00000 3.87622 -0.000951 0.000000 0.000018 0.16759 0.00000 11.88825 -0.019121 0.000000 -0.001283 4.37828 0.00000 4.72165 0.015881 0.000000 0.004139 1.72742 0.00000 12.04055 0.003260 0.000000 0.023290 ----------------------------------------------------------------------------------- total drift: -0.055284 0.000000 0.014752 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4631043735 eV energy without entropy= -680.4631043735 energy(sigma->0) = -680.46310437 d Force = 0.5570707E-03[ 0.459E-03, 0.655E-03] d Energy = 0.5859251E-03-0.289E-04 d Force = 0.1386811E+01[ 0.139E+01, 0.138E+01] d Ewald = 0.1386811E+01 0.487E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000586 1 .order -0.000557 -0.000655 -0.000459 (g-gl).g = 0.430E-02 g.g = 0.431E-02 gl.gl = 0.342E-02 g(Force) = 0.431E-02 g(Stress)= 0.000E+00 ortho =-0.497E-04 gamma = 1.25513 trial = 0.15445 opt step = 0.51516 (harmonic = 0.51516) maximal distance =0.00493014 next E = -680.463611 (d E = -0.00109) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3186563E-03 (-0.6564892E-01) number of electron 560.0000000 magnetization augmentation part 34.9607023 magnetization free energy = -0.670928826754E+03 energy without entropy= -0.670928826754E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1305290E-02 (-0.1503023E-02) number of electron 560.0000000 magnetization augmentation part 34.9606578 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9338 0.9338 free energy = -0.670930132044E+03 energy without entropy= -0.670930132044E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9020725E-04 (-0.3665682E-04) number of electron 560.0000000 magnetization augmentation part 34.9605859 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3578 1.0157 1.7000 free energy = -0.670930041837E+03 energy without entropy= -0.670930041837E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1858604E-04 (-0.3163437E-04) number of electron 560.0000000 magnetization augmentation part 34.9606794 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2737 1.9355 0.9427 0.9427 free energy = -0.670930023251E+03 energy without entropy= -0.670930023251E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2990731E-05 (-0.6202276E-05) number of electron 560.0000000 magnetization augmentation part 34.9606794 magnetization free energy = -0.670930020260E+03 energy without entropy= -0.670930020260E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1104 2 -39.8221 3 -39.5855 4 -39.5855 5 -39.9232 6 -40.5890 7 -40.5056 8 -40.5056 9 -44.2120 10 -44.2120 11 -42.3852 12 -42.3852 13 -42.3384 14 -42.3727 15 -42.3171 16 -42.3171 17 -99.0750 18 -99.0750 19 -98.7355 20 -98.7355 21 -97.1092 22 -97.1092 23 -97.1951 24 -97.1951 25 -98.1917 26 -98.3744 27 -98.1961 28 -98.1961 29 -98.1022 30 -97.5110 31 -98.1425 32 -98.1425 33 -78.2775 34 -78.2775 35 -78.5226 36 -78.5226 37 -78.5222 38 -78.5222 39 -78.6893 40 -78.6893 41 -78.2805 42 -78.2805 43 -78.4232 44 -78.4232 45 -78.9729 46 -78.9729 47 -78.2675 48 -78.2675 49 -79.3836 50 -80.3094 51 -80.3094 52 -78.9183 53 -78.9183 54 -79.0284 55 -79.0284 56 -80.0003 57 -80.0003 58 -76.9988 59 -76.9988 60 -76.8894 61 -76.8894 62 -76.8366 63 -76.8366 64 -76.9966 65 -76.9966 66 -77.1803 67 -77.1803 68 -76.9136 69 -76.9136 70 -76.1885 71 -76.1885 72 -76.2641 73 -76.2641 74 -78.5356 75 -78.6443 76 -77.9852 77 -80.2185 78 -80.2185 79 -78.1575 80 -78.1575 81 -78.5226 82 -78.5226 83 -80.3607 84 -80.3607 85 -79.5599 86 -77.9510 87 -43.4451 88 -43.2095 89 -43.3267 90 -43.3267 91 -43.5545 92 -43.5545 93 -42.7833 94 -42.7833 95 -42.4250 96 -42.4250 97 -42.4487 98 -42.4487 99 -42.9057 100 -42.9057 101 -43.6502 102 -43.6502 103 -42.6708 104 -42.6708 105 -42.3616 106 -42.5092 107 -42.3578 108 -40.8750 109 -42.5781 110 -42.2770 111 -43.2332 112 -43.2332 113 -43.4090 114 -43.4090 115 -41.7575 116 -41.7575 117 -41.4337 118 -41.4337 119 -42.1353 120 -42.1353 121 -41.3576 122 -41.3576 123 -43.6774 124 -43.6774 125 -43.7934 126 -43.7934 127 -42.8969 128 -41.7609 129 -43.4382 130 -42.0386 E-fermi : -2.6630 XC(G=0): -3.8836 alpha+bet : -3.0568 Fermi energy: -2.6630371501 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8111 2.00000 2 -33.3039 2.00000 3 -33.2280 2.00000 4 -33.2279 2.00000 5 -32.6392 2.00000 6 -32.5501 2.00000 7 -32.3283 2.00000 8 -32.3279 2.00000 9 -27.5061 2.00000 10 -27.4988 2.00000 11 -27.1176 2.00000 12 -27.1101 2.00000 13 -25.5510 2.00000 14 -25.5446 2.00000 15 -25.4480 2.00000 16 -25.4425 2.00000 17 -25.0018 2.00000 18 -24.9999 2.00000 19 -24.7991 2.00000 20 -24.7963 2.00000 21 -24.7622 2.00000 22 -24.7604 2.00000 23 -24.5233 2.00000 24 -24.5215 2.00000 25 -24.2332 2.00000 26 -24.1021 2.00000 27 -23.7415 2.00000 28 -23.7124 2.00000 29 -23.7023 2.00000 30 -23.6872 2.00000 31 -23.4017 2.00000 32 -23.3533 2.00000 33 -23.3383 2.00000 34 -23.3046 2.00000 35 -23.3000 2.00000 36 -23.2657 2.00000 37 -23.1948 2.00000 38 -23.1791 2.00000 39 -23.0836 2.00000 40 -23.0771 2.00000 41 -23.0272 2.00000 42 -22.9709 2.00000 43 -22.9144 2.00000 44 -22.9011 2.00000 45 -22.8582 2.00000 46 -22.7821 2.00000 47 -22.7766 2.00000 48 -22.7618 2.00000 49 -22.7566 2.00000 50 -22.4205 2.00000 51 -21.4784 2.00000 52 -21.4681 2.00000 53 -21.3986 2.00000 54 -21.3923 2.00000 55 -21.3489 2.00000 56 -21.3375 2.00000 57 -21.3185 2.00000 58 -21.2981 2.00000 59 -21.2702 2.00000 60 -21.2535 2.00000 61 -21.2357 2.00000 62 -21.2239 2.00000 63 -18.0092 2.00000 64 -17.8976 2.00000 65 -17.8289 2.00000 66 -17.7972 2.00000 67 -17.7818 2.00000 68 -17.6869 2.00000 69 -17.6710 2.00000 70 -17.3231 2.00000 71 -17.2523 2.00000 72 -17.1798 2.00000 73 -17.1611 2.00000 74 -16.8329 2.00000 75 -16.7880 2.00000 76 -16.7711 2.00000 77 -16.7450 2.00000 78 -16.7302 2.00000 79 -16.7212 2.00000 80 -16.6564 2.00000 81 -16.6547 2.00000 82 -16.5421 2.00000 83 -16.1658 2.00000 84 -16.1558 2.00000 85 -16.0861 2.00000 86 -16.0673 2.00000 87 -16.0505 2.00000 88 -16.0313 2.00000 89 -15.8901 2.00000 90 -15.8731 2.00000 91 -15.8515 2.00000 92 -15.8446 2.00000 93 -15.8318 2.00000 94 -15.8263 2.00000 95 -13.4693 2.00000 96 -13.3140 2.00000 97 -13.2056 2.00000 98 -13.1209 2.00000 99 -12.9930 2.00000 100 -12.8251 2.00000 101 -12.6648 2.00000 102 -12.5680 2.00000 103 -12.4167 2.00000 104 -12.3669 2.00000 105 -12.2452 2.00000 106 -12.2325 2.00000 107 -12.1730 2.00000 108 -12.0219 2.00000 109 -11.8459 2.00000 110 -11.8331 2.00000 111 -11.7287 2.00000 112 -11.6594 2.00000 113 -11.6538 2.00000 114 -11.6018 2.00000 115 -11.5426 2.00000 116 -11.3538 2.00000 117 -11.3191 2.00000 118 -11.1768 2.00000 119 -11.0906 2.00000 120 -11.0228 2.00000 121 -10.9589 2.00000 122 -10.9477 2.00000 123 -10.8847 2.00000 124 -10.8438 2.00000 125 -10.7526 2.00000 126 -10.7475 2.00000 127 -10.7009 2.00000 128 -10.6545 2.00000 129 -10.5969 2.00000 130 -10.5896 2.00000 131 -10.4957 2.00000 132 -10.4190 2.00000 133 -10.4025 2.00000 134 -10.2148 2.00000 135 -10.1761 2.00000 136 -10.0985 2.00000 137 -10.0838 2.00000 138 -10.0573 2.00000 139 -9.9658 2.00000 140 -9.9436 2.00000 141 -9.6951 2.00000 142 -9.6562 2.00000 143 -9.5259 2.00000 144 -9.4255 2.00000 145 -9.3653 2.00000 146 -9.3642 2.00000 147 -9.3538 2.00000 148 -9.2712 2.00000 149 -9.2289 2.00000 150 -8.9743 2.00000 151 -8.9606 2.00000 152 -8.8953 2.00000 153 -8.8811 2.00000 154 -8.6995 2.00000 155 -8.4056 2.00000 156 -8.3666 2.00000 157 -8.3509 2.00000 158 -8.3126 2.00000 159 -8.2202 2.00000 160 -8.1576 2.00000 161 -8.0413 2.00000 162 -8.0032 2.00000 163 -7.9658 2.00000 164 -7.8919 2.00000 165 -7.8869 2.00000 166 -7.8380 2.00000 167 -7.8065 2.00000 168 -7.7702 2.00000 169 -7.7353 2.00000 170 -7.6571 2.00000 171 -7.6520 2.00000 172 -7.5828 2.00000 173 -7.5051 2.00000 174 -7.4573 2.00000 175 -7.4508 2.00000 176 -7.3398 2.00000 177 -7.3334 2.00000 178 -7.2911 2.00000 179 -7.2882 2.00000 180 -7.2462 2.00000 181 -7.2204 2.00000 182 -7.2056 2.00000 183 -7.1765 2.00000 184 -7.1078 2.00000 185 -7.0788 2.00000 186 -7.0678 2.00000 187 -6.9981 2.00000 188 -6.9785 2.00000 189 -6.9301 2.00000 190 -6.9095 2.00000 191 -6.9066 2.00000 192 -6.8384 2.00000 193 -6.7634 2.00000 194 -6.7170 2.00000 195 -6.6940 2.00000 196 -6.6547 2.00000 197 -6.6224 2.00000 198 -6.5502 2.00000 199 -6.4415 2.00000 200 -6.4256 2.00000 201 -6.4195 2.00000 202 -6.3477 2.00000 203 -6.2372 2.00000 204 -6.2315 2.00000 205 -6.2099 2.00000 206 -6.1334 2.00000 207 -6.1236 2.00000 208 -6.0921 2.00000 209 -6.0807 2.00000 210 -6.0713 2.00000 211 -6.0536 2.00000 212 -6.0366 2.00000 213 -6.0291 2.00000 214 -6.0083 2.00000 215 -6.0081 2.00000 216 -5.9874 2.00000 217 -5.9636 2.00000 218 -5.9359 2.00000 219 -5.9310 2.00000 220 -5.8912 2.00000 221 -5.8864 2.00000 222 -5.8770 2.00000 223 -5.8274 2.00000 224 -5.8230 2.00000 225 -5.7952 2.00000 226 -5.7789 2.00000 227 -5.7745 2.00000 228 -5.7298 2.00000 229 -5.7142 2.00000 230 -5.6816 2.00000 231 -5.6529 2.00000 232 -5.6367 2.00000 233 -5.6283 2.00000 234 -5.5369 2.00000 235 -5.5068 2.00000 236 -5.4714 2.00000 237 -5.3982 2.00000 238 -5.3116 2.00000 239 -5.2851 2.00000 240 -5.2557 2.00000 241 -5.2029 2.00000 242 -5.1728 2.00000 243 -5.1493 2.00000 244 -5.1418 2.00000 245 -5.1287 2.00000 246 -5.0937 2.00000 247 -5.0873 2.00000 248 -5.0791 2.00000 249 -5.0546 2.00000 250 -5.0376 2.00000 251 -5.0192 2.00000 252 -5.0137 2.00000 253 -4.9879 2.00000 254 -4.9837 2.00000 255 -4.9617 2.00000 256 -4.9133 2.00000 257 -4.8757 2.00000 258 -4.8258 2.00000 259 -4.8075 2.00000 260 -4.7949 2.00000 261 -4.7851 2.00000 262 -4.7347 2.00000 263 -4.7290 2.00000 264 -4.7018 2.00000 265 -4.6780 2.00000 266 -4.5726 2.00000 267 -4.4680 2.00000 268 -4.3599 2.00000 269 -3.8873 2.00000 270 -3.7142 2.00000 271 -3.6093 2.00000 272 -3.4700 2.00000 273 -3.1264 2.00000 274 -3.0715 2.00000 275 -3.0709 2.00000 276 -3.0428 2.00000 277 -3.0276 2.00000 278 -2.9484 2.00000 279 -2.9176 2.00000 280 -2.9009 2.00000 281 -0.5696 0.00000 282 0.2142 0.00000 283 0.2511 0.00000 284 0.6997 0.00000 285 1.1233 0.00000 286 1.1674 0.00000 287 1.1951 0.00000 288 1.3511 0.00000 289 1.4570 0.00000 290 1.5527 0.00000 291 1.7142 0.00000 292 1.7535 0.00000 293 1.8117 0.00000 294 1.8525 0.00000 295 1.9656 0.00000 296 2.0362 0.00000 297 2.0799 0.00000 298 2.1773 0.00000 299 2.2309 0.00000 300 2.2454 0.00000 301 2.3381 0.00000 302 2.3800 0.00000 303 2.4339 0.00000 304 2.4685 0.00000 305 2.5694 0.00000 306 2.6339 0.00000 307 2.6912 0.00000 308 2.7762 0.00000 309 2.7923 0.00000 310 2.8031 0.00000 311 2.8467 0.00000 312 2.8600 0.00000 313 2.8976 0.00000 314 2.9627 0.00000 315 3.0460 0.00000 316 3.0470 0.00000 317 3.1336 0.00000 318 3.1608 0.00000 319 3.1713 0.00000 320 3.1914 0.00000 321 3.2830 0.00000 322 3.2838 0.00000 323 3.3358 0.00000 324 3.3743 0.00000 325 3.4117 0.00000 326 3.4213 0.00000 327 3.4910 0.00000 328 3.4994 0.00000 329 3.5545 0.00000 330 3.5553 0.00000 331 3.6069 0.00000 332 3.6614 0.00000 333 3.6666 0.00000 334 3.7091 0.00000 335 3.7234 0.00000 336 3.7435 0.00000 337 3.7775 0.00000 338 3.8166 0.00000 339 3.8713 0.00000 340 3.8877 0.00000 341 3.9244 0.00000 342 3.9286 0.00000 343 3.9876 0.00000 344 4.0113 0.00000 345 4.0189 0.00000 346 4.0447 0.00000 347 4.0500 0.00000 348 4.0842 0.00000 349 4.1118 0.00000 350 4.1248 0.00000 351 4.1769 0.00000 352 4.1782 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8111 2.00000 2 -33.3039 2.00000 3 -33.2280 2.00000 4 -33.2279 2.00000 5 -32.6392 2.00000 6 -32.5501 2.00000 7 -32.3283 2.00000 8 -32.3279 2.00000 9 -27.5060 2.00000 10 -27.4987 2.00000 11 -27.1177 2.00000 12 -27.1102 2.00000 13 -25.5502 2.00000 14 -25.5438 2.00000 15 -25.4488 2.00000 16 -25.4433 2.00000 17 -25.0019 2.00000 18 -25.0000 2.00000 19 -24.7991 2.00000 20 -24.7963 2.00000 21 -24.7623 2.00000 22 -24.7605 2.00000 23 -24.5229 2.00000 24 -24.5212 2.00000 25 -24.2332 2.00000 26 -24.1021 2.00000 27 -23.7406 2.00000 28 -23.7114 2.00000 29 -23.7048 2.00000 30 -23.6894 2.00000 31 -23.4012 2.00000 32 -23.3522 2.00000 33 -23.3362 2.00000 34 -23.3049 2.00000 35 -23.2988 2.00000 36 -23.2657 2.00000 37 -23.1950 2.00000 38 -23.1794 2.00000 39 -23.0812 2.00000 40 -23.0758 2.00000 41 -23.0270 2.00000 42 -22.9720 2.00000 43 -22.9171 2.00000 44 -22.9029 2.00000 45 -22.8581 2.00000 46 -22.7816 2.00000 47 -22.7761 2.00000 48 -22.7626 2.00000 49 -22.7574 2.00000 50 -22.4205 2.00000 51 -21.4752 2.00000 52 -21.4650 2.00000 53 -21.3857 2.00000 54 -21.3830 2.00000 55 -21.3540 2.00000 56 -21.3407 2.00000 57 -21.3282 2.00000 58 -21.3055 2.00000 59 -21.2713 2.00000 60 -21.2552 2.00000 61 -21.2359 2.00000 62 -21.2241 2.00000 63 -18.0127 2.00000 64 -17.8976 2.00000 65 -17.8292 2.00000 66 -17.7900 2.00000 67 -17.7821 2.00000 68 -17.6932 2.00000 69 -17.6821 2.00000 70 -17.3226 2.00000 71 -17.2520 2.00000 72 -17.1599 2.00000 73 -17.1484 2.00000 74 -16.8328 2.00000 75 -16.7877 2.00000 76 -16.7711 2.00000 77 -16.7444 2.00000 78 -16.7304 2.00000 79 -16.7228 2.00000 80 -16.6552 2.00000 81 -16.6541 2.00000 82 -16.5626 2.00000 83 -16.1648 2.00000 84 -16.1566 2.00000 85 -16.0863 2.00000 86 -16.0688 2.00000 87 -16.0512 2.00000 88 -16.0312 2.00000 89 -15.8893 2.00000 90 -15.8735 2.00000 91 -15.8514 2.00000 92 -15.8427 2.00000 93 -15.8324 2.00000 94 -15.8264 2.00000 95 -13.4215 2.00000 96 -13.2655 2.00000 97 -13.1951 2.00000 98 -13.1229 2.00000 99 -13.0539 2.00000 100 -12.9066 2.00000 101 -12.6613 2.00000 102 -12.5678 2.00000 103 -12.4135 2.00000 104 -12.3646 2.00000 105 -12.2457 2.00000 106 -12.2320 2.00000 107 -12.1736 2.00000 108 -12.0198 2.00000 109 -11.8673 2.00000 110 -11.8632 2.00000 111 -11.7473 2.00000 112 -11.6542 2.00000 113 -11.6212 2.00000 114 -11.5271 2.00000 115 -11.5266 2.00000 116 -11.3469 2.00000 117 -11.3271 2.00000 118 -11.2017 2.00000 119 -11.0998 2.00000 120 -11.0612 2.00000 121 -10.9274 2.00000 122 -10.8980 2.00000 123 -10.8871 2.00000 124 -10.8425 2.00000 125 -10.7988 2.00000 126 -10.7965 2.00000 127 -10.7420 2.00000 128 -10.6593 2.00000 129 -10.5860 2.00000 130 -10.5689 2.00000 131 -10.4375 2.00000 132 -10.4333 2.00000 133 -10.3780 2.00000 134 -10.1804 2.00000 135 -10.1686 2.00000 136 -10.0916 2.00000 137 -10.0913 2.00000 138 -10.0607 2.00000 139 -9.9795 2.00000 140 -9.9387 2.00000 141 -9.7149 2.00000 142 -9.6787 2.00000 143 -9.5368 2.00000 144 -9.4295 2.00000 145 -9.4037 2.00000 146 -9.3590 2.00000 147 -9.3033 2.00000 148 -9.2667 2.00000 149 -9.1197 2.00000 150 -9.0356 2.00000 151 -8.9645 2.00000 152 -8.9345 2.00000 153 -8.8808 2.00000 154 -8.6734 2.00000 155 -8.4508 2.00000 156 -8.4020 2.00000 157 -8.3756 2.00000 158 -8.2885 2.00000 159 -8.2132 2.00000 160 -8.1527 2.00000 161 -7.9901 2.00000 162 -7.9807 2.00000 163 -7.9541 2.00000 164 -7.9439 2.00000 165 -7.9141 2.00000 166 -7.8395 2.00000 167 -7.7726 2.00000 168 -7.7635 2.00000 169 -7.7298 2.00000 170 -7.6413 2.00000 171 -7.6312 2.00000 172 -7.5709 2.00000 173 -7.5035 2.00000 174 -7.4844 2.00000 175 -7.4762 2.00000 176 -7.4151 2.00000 177 -7.3975 2.00000 178 -7.2867 2.00000 179 -7.2314 2.00000 180 -7.2106 2.00000 181 -7.1784 2.00000 182 -7.1651 2.00000 183 -7.1212 2.00000 184 -7.0840 2.00000 185 -7.0666 2.00000 186 -7.0446 2.00000 187 -7.0250 2.00000 188 -6.9437 2.00000 189 -6.9407 2.00000 190 -6.9009 2.00000 191 -6.8994 2.00000 192 -6.8202 2.00000 193 -6.8169 2.00000 194 -6.7281 2.00000 195 -6.7244 2.00000 196 -6.7028 2.00000 197 -6.6636 2.00000 198 -6.5467 2.00000 199 -6.4568 2.00000 200 -6.3962 2.00000 201 -6.3446 2.00000 202 -6.3152 2.00000 203 -6.2718 2.00000 204 -6.2295 2.00000 205 -6.1987 2.00000 206 -6.1502 2.00000 207 -6.1155 2.00000 208 -6.0970 2.00000 209 -6.0629 2.00000 210 -6.0440 2.00000 211 -6.0428 2.00000 212 -6.0406 2.00000 213 -6.0254 2.00000 214 -6.0128 2.00000 215 -5.9968 2.00000 216 -5.9888 2.00000 217 -5.9740 2.00000 218 -5.9721 2.00000 219 -5.9456 2.00000 220 -5.9152 2.00000 221 -5.8733 2.00000 222 -5.8615 2.00000 223 -5.8551 2.00000 224 -5.8229 2.00000 225 -5.7956 2.00000 226 -5.7751 2.00000 227 -5.7697 2.00000 228 -5.7631 2.00000 229 -5.7316 2.00000 230 -5.6915 2.00000 231 -5.6740 2.00000 232 -5.6375 2.00000 233 -5.6028 2.00000 234 -5.4990 2.00000 235 -5.4741 2.00000 236 -5.4673 2.00000 237 -5.3838 2.00000 238 -5.3347 2.00000 239 -5.2761 2.00000 240 -5.2702 2.00000 241 -5.1801 2.00000 242 -5.1684 2.00000 243 -5.1671 2.00000 244 -5.1530 2.00000 245 -5.1519 2.00000 246 -5.1130 2.00000 247 -5.1103 2.00000 248 -5.1002 2.00000 249 -5.0786 2.00000 250 -5.0470 2.00000 251 -5.0355 2.00000 252 -5.0114 2.00000 253 -5.0041 2.00000 254 -4.9608 2.00000 255 -4.9052 2.00000 256 -4.9022 2.00000 257 -4.8823 2.00000 258 -4.8729 2.00000 259 -4.8159 2.00000 260 -4.8043 2.00000 261 -4.7848 2.00000 262 -4.7491 2.00000 263 -4.7339 2.00000 264 -4.7022 2.00000 265 -4.6853 2.00000 266 -4.5703 2.00000 267 -4.4677 2.00000 268 -4.3624 2.00000 269 -3.8316 2.00000 270 -3.6649 2.00000 271 -3.6578 2.00000 272 -3.5193 2.00000 273 -3.1297 2.00000 274 -3.0791 2.00000 275 -3.0668 2.00000 276 -3.0493 2.00000 277 -3.0006 2.00000 278 -2.9358 2.00000 279 -2.9337 2.00000 280 -2.9142 2.00000 281 -0.0799 0.00000 282 -0.0432 0.00000 283 0.5405 0.00000 284 0.7112 0.00000 285 0.7399 0.00000 286 0.8985 0.00000 287 0.9336 0.00000 288 1.2231 0.00000 289 1.6068 0.00000 290 1.7067 0.00000 291 1.7162 0.00000 292 1.7725 0.00000 293 1.8575 0.00000 294 1.8803 0.00000 295 1.9626 0.00000 296 2.0769 0.00000 297 2.1112 0.00000 298 2.1413 0.00000 299 2.2211 0.00000 300 2.3427 0.00000 301 2.3738 0.00000 302 2.4170 0.00000 303 2.5083 0.00000 304 2.5430 0.00000 305 2.5858 0.00000 306 2.6366 0.00000 307 2.6814 0.00000 308 2.6822 0.00000 309 2.7632 0.00000 310 2.7894 0.00000 311 2.8293 0.00000 312 2.8905 0.00000 313 2.9108 0.00000 314 2.9893 0.00000 315 3.0240 0.00000 316 3.0800 0.00000 317 3.1579 0.00000 318 3.1653 0.00000 319 3.2140 0.00000 320 3.2180 0.00000 321 3.2379 0.00000 322 3.2661 0.00000 323 3.2663 0.00000 324 3.3419 0.00000 325 3.3709 0.00000 326 3.4108 0.00000 327 3.4448 0.00000 328 3.4690 0.00000 329 3.5332 0.00000 330 3.5625 0.00000 331 3.6054 0.00000 332 3.6438 0.00000 333 3.6727 0.00000 334 3.7194 0.00000 335 3.7383 0.00000 336 3.7497 0.00000 337 3.7687 0.00000 338 3.7962 0.00000 339 3.7986 0.00000 340 3.8081 0.00000 341 3.8671 0.00000 342 3.8898 0.00000 343 3.9131 0.00000 344 3.9239 0.00000 345 3.9657 0.00000 346 4.0358 0.00000 347 4.0429 0.00000 348 4.0621 0.00000 349 4.1068 0.00000 350 4.1131 0.00000 351 4.1628 0.00000 352 4.1680 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.522 -1.097 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.097 -1.334 0.000 0.003 -0.002 0.000 0.003 -0.002 0.000 0.000 -18.265 -0.000 -0.000 -17.966 -0.000 -0.000 0.001 0.003 -0.000 -18.270 0.007 -0.000 -17.970 0.007 -0.001 -0.002 -0.000 0.007 -18.263 -0.000 0.007 -17.963 0.000 0.000 -17.966 -0.000 -0.000 -17.664 -0.000 -0.000 0.001 0.003 -0.000 -17.970 0.007 -0.000 -17.669 0.006 -0.001 -0.002 -0.000 0.007 -17.963 -0.000 0.006 -17.662 -0.000 -0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.000 -0.000 0.002 0.000 0.000 0.002 0.000 0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.006 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.021 0.000 -0.047 0.022 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.197 0.000 -0.226 0.093 0.000 0.192 -0.079 0.000 0.000 -0.008 0.007 0.001 0.000 0.000 3.141 0.000 0.000 -1.131 0.000 0.000 0.057 -0.037 0.000 0.000 0.000 0.047 -0.226 0.000 2.639 0.361 0.000 -0.689 -0.290 0.000 0.000 -0.042 0.007 0.007 -0.021 0.093 0.000 0.361 3.155 0.000 -0.290 -1.126 0.000 0.000 -0.014 -0.025 -0.026 0.000 0.000 -1.131 0.000 0.000 1.132 0.000 0.000 -0.049 0.030 0.000 0.000 0.000 -0.047 0.192 0.000 -0.689 -0.290 0.000 0.747 0.221 0.000 0.000 0.033 -0.005 -0.006 0.022 -0.079 0.000 -0.290 -1.126 0.000 0.221 1.107 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.057 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.037 0.000 0.000 0.030 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.042 -0.014 0.000 0.033 0.012 0.000 0.000 0.005 -0.001 -0.000 -0.004 0.007 0.000 0.007 -0.025 0.000 -0.005 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.007 -0.026 0.000 -0.006 0.025 0.000 0.000 -0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130486 Edisp (eV): -9.53386 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127561.66665126831.78536************ 0.00000 -0.00000 702.17838 Hartree136560.65586136523.79904************ -0.00000 -0.00000 438.55767 E(xc) -2505.59324 -2509.45349 -2506.63680 0.00000 0.00000 2.12427 Local ************************254964.44950 -0.00000 -0.00000 -1092.56344 n-local -683.10682 -691.83421 -680.85606 -0.00000 0.00000 -2.89383 augment 154.30007 169.98993 156.12665 -0.00000 -0.00000 -2.55175 Kinetic 10154.06158 10373.89525 10181.37688 0.00000 -0.00000 -45.25099 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.69431 -11.23899 -8.36608 -0.00000 -0.00000 0.42342 ------------------------------------------------------------------------------------- Total -4.98151 -5.90222 -3.49812 0.00000 0.00000 0.02372 in kB -2.07086 -2.45361 -1.45420 0.00000 0.00000 0.00986 external pressure = -1.99 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.610E+02 -.836E-11 0.133E+04 0.604E+02 0.125E-13 -.133E+04 0.599E+00 0.000E+00 -.134E+01 0.121E-02 0.963E-12 -.188E-02 -.489E+02 0.157E-11 0.871E+03 0.484E+02 0.162E-12 -.868E+03 0.461E+00 0.000E+00 -.321E+01 0.147E-02 -.176E-12 -.148E-04 0.875E+02 -.649E+02 0.674E+03 -.877E+02 0.645E+02 -.671E+03 0.130E+00 0.368E+00 -.244E+01 0.369E-02 0.618E-02 0.383E-02 0.875E+02 0.649E+02 0.674E+03 -.877E+02 -.645E+02 -.671E+03 0.130E+00 -.368E+00 -.244E+01 0.369E-02 -.618E-02 0.383E-02 -.856E+02 0.736E-12 0.774E+03 0.852E+02 0.110E-12 -.773E+03 0.358E+00 0.000E+00 -.615E+00 -.488E-02 -.338E-12 0.365E-02 -.593E+02 0.496E-12 0.135E+04 0.580E+02 0.400E-13 -.134E+04 0.128E+01 0.000E+00 -.253E+01 0.112E-02 0.673E-12 0.116E-02 -.486E+01 -.464E+02 0.135E+04 0.600E+01 0.469E+02 -.135E+04 -.105E+01 -.411E+00 -.305E+01 -.164E-02 -.339E-02 -.209E-02 -.486E+01 0.464E+02 0.135E+04 0.600E+01 -.469E+02 -.135E+04 -.105E+01 0.411E+00 -.305E+01 -.164E-02 0.339E-02 -.209E-02 -.559E+01 0.213E+02 0.231E+03 0.526E+01 -.207E+02 -.230E+03 0.335E+00 -.651E+00 -.110E+01 -.348E-03 0.114E-02 0.314E-03 -.559E+01 -.213E+02 0.231E+03 0.526E+01 0.207E+02 -.230E+03 0.335E+00 0.651E+00 -.110E+01 -.348E-03 -.114E-02 0.314E-03 -.134E+02 0.648E+01 -.130E+03 0.134E+02 -.588E+01 0.132E+03 0.608E-01 -.602E+00 -.194E+01 -.238E-03 0.536E-03 -.281E-04 -.134E+02 -.648E+01 -.130E+03 0.134E+02 0.588E+01 0.132E+03 0.608E-01 0.602E+00 -.194E+01 -.238E-03 -.536E-03 -.281E-04 0.105E+02 0.713E-13 -.153E+03 -.109E+02 0.193E-12 0.155E+03 0.336E+00 0.000E+00 -.148E+01 -.640E-03 -.142E-12 -.121E-02 0.491E+01 0.474E-12 -.137E+03 -.465E+01 0.151E-12 0.138E+03 -.264E+00 0.000E+00 -.128E+01 0.152E-03 -.234E-12 0.942E-03 -.597E+00 0.182E+02 -.152E+03 0.314E+00 -.181E+02 0.154E+03 0.278E+00 -.739E-01 -.186E+01 0.163E-03 0.957E-03 -.132E-03 -.597E+00 -.182E+02 -.152E+03 0.314E+00 0.181E+02 0.154E+03 0.278E+00 0.739E-01 -.186E+01 0.163E-03 -.957E-03 -.132E-03 0.549E+01 0.265E+02 0.789E+02 -.571E+01 -.286E+02 -.748E+02 0.273E+00 0.204E+01 -.415E+01 -.210E-02 0.180E-02 0.190E-02 0.549E+01 -.265E+02 0.789E+02 -.571E+01 0.286E+02 -.748E+02 0.273E+00 -.204E+01 -.415E+01 -.210E-02 -.180E-02 0.190E-02 -.182E+01 0.131E+02 0.107E+03 0.318E+01 -.137E+02 -.106E+03 -.133E+01 0.546E+00 -.535E+00 -.527E-03 0.252E-02 0.366E-03 -.182E+01 -.131E+02 0.107E+03 0.318E+01 0.137E+02 -.106E+03 -.133E+01 -.546E+00 -.535E+00 -.527E-03 -.252E-02 0.366E-03 0.218E+02 0.425E+02 -.860E+03 -.201E+02 -.431E+02 0.867E+03 -.177E+01 0.540E+00 -.685E+01 -.333E-03 0.135E-02 -.611E-02 0.218E+02 -.425E+02 -.860E+03 -.201E+02 0.431E+02 0.867E+03 -.177E+01 -.540E+00 -.685E+01 -.333E-03 -.135E-02 -.611E-02 -.697E+01 0.156E+02 -.847E+03 0.777E+01 -.142E+02 0.854E+03 -.851E+00 -.134E+01 -.766E+01 0.792E-03 0.147E-02 -.294E-02 -.697E+01 -.156E+02 -.847E+03 0.777E+01 0.142E+02 0.854E+03 -.851E+00 0.134E+01 -.766E+01 0.792E-03 -.147E-02 -.294E-02 0.128E+02 -.790E-12 0.864E+03 -.127E+02 0.230E-13 -.864E+03 -.164E+00 0.000E+00 0.111E+00 -.529E-03 0.191E-12 -.156E-02 -.669E+02 -.245E-11 0.288E+03 0.670E+02 0.251E-12 -.287E+03 -.159E+00 0.000E+00 -.795E+00 0.156E-02 0.951E-13 0.208E-02 -.481E+02 -.545E+02 0.622E+03 0.485E+02 0.547E+02 -.621E+03 -.340E+00 -.245E+00 -.695E+00 -.880E-03 0.250E-02 0.154E-02 -.481E+02 0.545E+02 0.622E+03 0.485E+02 -.547E+02 -.621E+03 -.340E+00 0.245E+00 -.695E+00 -.880E-03 -.250E-02 0.154E-02 0.132E+02 -.299E-11 0.100E+04 -.127E+02 0.364E-13 -.100E+04 -.596E+00 0.000E+00 0.556E+00 0.221E-03 -.383E-12 0.321E-02 0.273E+02 -.920E-12 0.110E+04 -.278E+02 0.129E-13 -.110E+04 0.561E+00 0.000E+00 0.618E+00 -.128E-02 0.597E-12 0.178E-02 0.478E+02 -.346E+02 0.110E+04 -.484E+02 0.350E+02 -.110E+04 0.525E+00 -.384E+00 0.102E+01 0.173E-02 -.185E-02 -.152E-02 0.478E+02 0.346E+02 0.110E+04 -.484E+02 -.350E+02 -.110E+04 0.525E+00 0.384E+00 0.102E+01 0.173E-02 0.185E-02 -.152E-02 -.140E+03 -.145E+03 -.144E+03 0.166E+03 0.174E+03 0.162E+03 -.255E+02 -.292E+02 -.181E+02 -.214E-03 0.279E-02 0.145E-02 -.140E+03 0.145E+03 -.144E+03 0.166E+03 -.174E+03 0.162E+03 -.255E+02 0.292E+02 -.181E+02 -.214E-03 -.279E-02 0.145E-02 -.128E+03 0.247E+03 -.280E+02 0.155E+03 -.283E+03 0.338E+02 -.270E+02 0.360E+02 -.584E+01 -.263E-02 0.348E-02 0.144E-02 -.128E+03 -.247E+03 -.280E+02 0.155E+03 0.283E+03 0.338E+02 -.270E+02 -.360E+02 -.584E+01 -.263E-02 -.348E-02 0.144E-02 0.236E+03 0.620E+02 -.131E+03 -.278E+03 -.686E+02 0.147E+03 0.425E+02 0.652E+01 -.161E+02 0.105E-02 0.320E-02 0.525E-03 0.236E+03 -.620E+02 -.131E+03 -.278E+03 0.686E+02 0.147E+03 0.425E+02 -.652E+01 -.161E+02 0.105E-02 -.320E-02 0.525E-03 -.909E+02 -.199E+03 -.854E+02 0.105E+03 0.237E+03 0.970E+02 -.142E+02 -.380E+02 -.117E+02 -.212E-02 0.849E-03 -.134E-03 -.909E+02 0.199E+03 -.854E+02 0.105E+03 -.237E+03 0.970E+02 -.142E+02 0.380E+02 -.117E+02 -.212E-02 -.849E-03 -.134E-03 -.626E+02 0.216E+03 -.654E+02 0.706E+02 -.256E+03 0.770E+02 -.802E+01 0.399E+02 -.117E+02 0.118E-02 0.240E-02 0.402E-02 -.626E+02 -.216E+03 -.654E+02 0.706E+02 0.256E+03 0.770E+02 -.802E+01 -.399E+02 -.117E+02 0.118E-02 -.240E-02 0.402E-02 0.203E+03 -.336E+02 0.100E+02 -.241E+03 0.452E+02 -.289E+01 0.376E+02 -.115E+02 -.714E+01 -.631E-03 0.282E-02 0.282E-02 0.203E+03 0.336E+02 0.100E+02 -.241E+03 -.452E+02 -.289E+01 0.376E+02 0.115E+02 -.714E+01 -.631E-03 -.282E-02 0.282E-02 0.156E+02 -.199E+02 0.611E+03 -.209E+02 0.304E+02 -.644E+03 0.531E+01 -.105E+02 0.328E+02 -.144E-02 0.253E-02 0.216E-02 0.156E+02 0.199E+02 0.611E+03 -.209E+02 -.304E+02 -.644E+03 0.531E+01 0.105E+02 0.328E+02 -.144E-02 -.253E-02 0.216E-02 -.673E+02 0.184E+02 0.653E+03 0.753E+02 -.175E+02 -.694E+03 -.796E+01 -.972E+00 0.413E+02 0.926E-03 0.387E-02 0.258E-02 -.673E+02 -.184E+02 0.653E+03 0.753E+02 0.175E+02 -.694E+03 -.796E+01 0.972E+00 0.413E+02 0.926E-03 -.387E-02 0.258E-02 0.130E+03 0.119E-11 -.165E+03 -.943E+02 0.109E-12 0.181E+03 -.362E+02 0.000E+00 -.160E+02 -.263E-02 -.838E-12 0.581E-02 -.371E+02 0.452E+02 0.627E+03 0.591E+02 -.275E+02 -.632E+03 -.220E+02 -.178E+02 0.542E+01 0.380E-03 0.259E-02 -.734E-04 -.371E+02 -.452E+02 0.627E+03 0.591E+02 0.275E+02 -.632E+03 -.220E+02 0.178E+02 0.542E+01 0.380E-03 -.259E-02 -.734E-04 -.186E+03 -.113E+03 -.221E+03 0.208E+03 0.110E+03 0.258E+03 -.219E+02 0.281E+01 -.368E+02 -.126E-02 0.179E-02 0.146E-02 -.186E+03 0.113E+03 -.221E+03 0.208E+03 -.110E+03 0.258E+03 -.219E+02 -.281E+01 -.368E+02 -.126E-02 -.179E-02 0.146E-02 -.229E+02 0.156E+03 -.303E+03 -.535E+01 -.148E+03 0.329E+03 0.283E+02 -.796E+01 -.258E+02 0.259E-02 0.222E-02 0.351E-02 -.229E+02 -.156E+03 -.303E+03 -.535E+01 0.148E+03 0.329E+03 0.283E+02 0.796E+01 -.258E+02 0.259E-02 -.222E-02 0.351E-02 0.480E+02 0.672E+02 0.541E+03 -.579E+02 -.423E+02 -.557E+03 0.997E+01 -.249E+02 0.160E+02 -.168E-02 0.255E-02 0.100E-02 0.480E+02 -.672E+02 0.541E+03 -.579E+02 0.423E+02 -.557E+03 0.997E+01 0.249E+02 0.160E+02 -.168E-02 -.255E-02 0.100E-02 0.732E+02 -.250E+03 -.650E+03 -.836E+02 0.285E+03 0.638E+03 0.104E+02 -.346E+02 0.115E+02 0.386E-04 0.121E-02 -.176E-02 0.732E+02 0.250E+03 -.650E+03 -.836E+02 -.285E+03 0.638E+03 0.104E+02 0.346E+02 0.115E+02 0.386E-04 -.121E-02 -.176E-02 0.133E+03 0.287E+03 -.749E+03 -.149E+03 -.321E+03 0.743E+03 0.162E+02 0.335E+02 0.612E+01 -.450E-03 0.318E-03 -.464E-02 0.133E+03 -.287E+03 -.749E+03 -.149E+03 0.321E+03 0.743E+03 0.162E+02 -.335E+02 0.612E+01 -.450E-03 -.318E-03 -.464E-02 -.261E+03 0.207E+02 -.652E+03 0.297E+03 -.155E+02 0.638E+03 -.361E+02 -.518E+01 0.137E+02 0.519E-03 -.667E-03 -.448E-02 -.261E+03 -.207E+02 -.652E+03 0.297E+03 0.155E+02 0.638E+03 -.361E+02 0.518E+01 0.137E+02 0.519E-03 0.667E-03 -.448E-02 0.183E+03 -.197E+03 -.724E+03 -.204E+03 0.225E+03 0.716E+03 0.208E+02 -.279E+02 0.821E+01 -.240E-02 0.216E-02 -.692E-02 0.183E+03 0.197E+03 -.724E+03 -.204E+03 -.225E+03 0.716E+03 0.208E+02 0.279E+02 0.821E+01 -.240E-02 -.216E-02 -.692E-02 0.134E+03 0.221E+03 -.661E+03 -.151E+03 -.247E+03 0.650E+03 0.171E+02 0.264E+02 0.111E+02 -.122E-02 0.249E-03 0.499E-03 0.134E+03 -.221E+03 -.661E+03 -.151E+03 0.247E+03 0.650E+03 0.171E+02 -.264E+02 0.111E+02 -.122E-02 -.249E-03 0.499E-03 -.280E+03 0.535E+02 -.748E+03 0.320E+03 -.609E+02 0.742E+03 -.400E+02 0.742E+01 0.518E+01 0.238E-03 0.155E-02 -.126E-02 -.280E+03 -.535E+02 -.748E+03 0.320E+03 0.609E+02 0.742E+03 -.400E+02 -.742E+01 0.518E+01 0.238E-03 -.155E-02 -.126E-02 -.826E+00 0.479E+02 -.125E+04 0.545E+01 -.469E+02 0.131E+04 -.463E+01 -.981E+00 -.531E+02 -.348E-03 -.166E-02 -.545E-02 -.826E+00 -.479E+02 -.125E+04 0.545E+01 0.469E+02 0.131E+04 -.463E+01 0.981E+00 -.531E+02 -.348E-03 0.166E-02 -.545E-02 0.326E+02 0.209E+02 -.125E+04 -.397E+02 -.218E+02 0.130E+04 0.713E+01 0.962E+00 -.536E+02 -.827E-03 -.119E-02 -.173E-02 0.326E+02 -.209E+02 -.125E+04 -.397E+02 0.218E+02 0.130E+04 0.713E+01 -.962E+00 -.536E+02 -.827E-03 0.119E-02 -.173E-02 -.129E+03 0.515E-11 -.600E+03 0.980E+02 0.127E-11 0.581E+03 0.312E+02 0.000E+00 0.185E+02 0.128E-02 -.763E-12 -.231E-02 0.139E+03 0.137E-11 -.260E+03 -.104E+03 0.937E-12 0.269E+03 -.354E+02 0.000E+00 -.864E+01 0.410E-03 -.886E-13 -.831E-03 -.144E+03 -.701E-12 -.570E+03 0.113E+03 0.190E-12 0.559E+03 0.308E+02 0.000E+00 0.105E+02 -.211E-02 -.550E-12 -.504E-02 -.230E+01 -.660E+02 0.901E+03 -.598E+01 0.984E+02 -.907E+03 0.830E+01 -.324E+02 0.558E+01 -.176E-02 -.181E-02 0.841E-03 -.230E+01 0.660E+02 0.901E+03 -.598E+01 -.984E+02 -.907E+03 0.830E+01 0.324E+02 0.558E+01 -.176E-02 0.181E-02 0.841E-03 0.125E+03 -.128E+03 -.573E+03 -.124E+03 0.127E+03 0.534E+03 -.489E+00 0.807E+00 0.384E+02 0.113E-02 0.151E-02 -.376E-02 0.125E+03 0.128E+03 -.573E+03 -.124E+03 -.127E+03 0.534E+03 -.489E+00 -.807E+00 0.384E+02 0.113E-02 -.151E-02 -.376E-02 0.101E+03 0.168E+03 -.539E+03 -.108E+03 -.169E+03 0.504E+03 0.712E+01 0.118E+01 0.356E+02 -.662E-03 0.736E-03 0.636E-03 0.101E+03 -.168E+03 -.539E+03 -.108E+03 0.169E+03 0.504E+03 0.712E+01 -.118E+01 0.356E+02 -.662E-03 -.736E-03 0.636E-03 0.139E+02 0.456E+01 0.866E+03 0.717E+01 0.519E+01 -.842E+03 -.210E+02 -.973E+01 -.238E+02 0.364E-03 -.188E-02 0.155E-02 0.139E+02 -.456E+01 0.866E+03 0.717E+01 -.519E+01 -.842E+03 -.210E+02 0.973E+01 -.238E+02 0.364E-03 0.188E-02 0.155E-02 0.622E+02 0.217E-11 0.276E+03 -.392E+02 0.242E-12 -.244E+03 -.230E+02 0.000E+00 -.322E+02 0.115E-02 -.409E-12 0.279E-02 -.133E+03 -.468E-12 -.943E+03 0.137E+03 0.640E-13 0.903E+03 -.351E+01 0.000E+00 0.399E+02 -.669E-02 -.301E-12 -.663E-02 0.409E+02 0.125E-12 0.885E+02 -.427E+02 0.152E-13 -.968E+02 0.173E+01 0.000E+00 0.831E+01 -.311E-03 -.952E-13 0.260E-03 0.908E+02 0.682E-13 -.897E+02 -.980E+02 0.282E-13 0.942E+02 0.717E+01 0.000E+00 -.454E+01 -.229E-03 -.648E-13 0.517E-03 0.533E+02 0.102E+02 0.150E+03 -.592E+02 -.104E+02 -.154E+03 0.577E+01 0.182E+00 0.380E+01 0.130E-03 0.548E-03 -.188E-04 0.533E+02 -.102E+02 0.150E+03 -.592E+02 0.104E+02 -.154E+03 0.577E+01 -.182E+00 0.380E+01 0.130E-03 -.548E-03 -.188E-04 -.165E+01 0.535E+02 0.307E+02 0.148E+01 -.588E+02 -.255E+02 0.136E+00 0.527E+01 -.518E+01 0.948E-04 0.360E-03 0.223E-03 -.165E+01 -.535E+02 0.307E+02 0.148E+01 0.588E+02 -.255E+02 0.136E+00 -.527E+01 -.518E+01 0.948E-04 -.360E-03 0.223E-03 -.427E+02 -.746E+01 0.730E+02 0.456E+02 0.588E+01 -.806E+02 -.286E+01 0.163E+01 0.754E+01 -.136E-04 0.324E-03 0.306E-03 -.427E+02 0.746E+01 0.730E+02 0.456E+02 -.588E+01 -.806E+02 -.286E+01 -.163E+01 0.754E+01 -.136E-04 -.324E-03 0.306E-03 0.199E+02 -.448E+02 -.176E+02 -.270E+02 0.482E+02 0.170E+02 0.704E+01 -.341E+01 0.564E+00 -.320E-03 0.997E-04 -.190E-04 0.199E+02 0.448E+02 -.176E+02 -.270E+02 -.482E+02 0.170E+02 0.704E+01 0.341E+01 0.564E+00 -.320E-03 -.997E-04 -.190E-04 -.649E+02 0.267E+02 -.634E+02 0.727E+02 -.257E+02 0.651E+02 -.785E+01 -.108E+01 -.166E+01 0.177E-04 0.330E-03 0.189E-03 -.649E+02 -.267E+02 -.634E+02 0.727E+02 0.257E+02 0.651E+02 -.785E+01 0.108E+01 -.166E+01 0.177E-04 -.330E-03 0.189E-03 -.386E+01 0.524E+02 0.521E+02 0.300E+01 -.564E+02 -.593E+02 0.896E+00 0.393E+01 0.722E+01 0.773E-04 0.291E-03 0.379E-03 -.386E+01 -.524E+02 0.521E+02 0.300E+01 0.564E+02 -.593E+02 0.896E+00 -.393E+01 0.722E+01 0.773E-04 -.291E-03 0.379E-03 0.900E+01 0.885E+02 0.980E+02 -.910E+01 -.964E+02 -.993E+02 0.115E+00 0.787E+01 0.133E+01 -.244E-03 0.318E-03 0.987E-04 0.900E+01 -.885E+02 0.980E+02 -.910E+01 0.964E+02 -.993E+02 0.115E+00 -.787E+01 0.133E+01 -.244E-03 -.318E-03 0.987E-04 -.152E+02 0.283E+01 0.137E+02 0.187E+02 -.167E+01 -.762E+01 -.349E+01 -.119E+01 -.602E+01 -.218E-03 0.463E-03 0.436E-03 -.152E+02 -.283E+01 0.137E+02 0.187E+02 0.167E+01 -.762E+01 -.349E+01 0.119E+01 -.602E+01 -.218E-03 -.463E-03 0.436E-03 -.348E+02 -.487E-12 -.220E+03 0.356E+02 0.153E-12 0.228E+03 -.733E+00 0.000E+00 -.852E+01 -.211E-04 -.960E-13 -.311E-03 -.949E+02 -.543E-12 -.578E+02 0.103E+03 0.251E-12 0.543E+02 -.781E+01 0.000E+00 0.352E+01 -.399E-03 -.556E-13 0.558E-03 0.441E+02 -.177E-14 0.533E+02 -.468E+02 0.113E-12 -.609E+02 0.272E+01 0.000E+00 0.765E+01 0.311E-03 -.298E-13 0.198E-04 -.395E+02 -.996E-13 -.180E+03 0.405E+02 0.224E-13 0.187E+03 -.102E+01 0.000E+00 -.700E+01 -.181E-03 -.517E-13 -.135E-02 0.935E+02 0.566E-13 -.115E+03 -.100E+03 0.174E-12 0.120E+03 0.667E+01 0.000E+00 -.521E+01 0.215E-03 0.146E-13 -.285E-03 -.105E+03 -.814E-13 -.527E+02 0.113E+03 0.343E-13 0.491E+02 -.765E+01 0.000E+00 0.370E+01 -.833E-04 -.582E-13 -.684E-03 -.508E+02 0.218E+02 0.968E+02 0.559E+02 -.242E+02 -.931E+02 -.510E+01 0.235E+01 -.379E+01 -.367E-03 -.289E-03 0.589E-04 -.508E+02 -.218E+02 0.968E+02 0.559E+02 0.242E+02 -.931E+02 -.510E+01 -.235E+01 -.379E+01 -.367E-03 0.289E-03 0.589E-04 0.197E+02 0.488E+02 0.193E+03 -.218E+02 -.550E+02 -.197E+03 0.209E+01 0.610E+01 0.401E+01 -.214E-03 -.820E-04 0.269E-03 0.197E+02 -.488E+02 0.193E+03 -.218E+02 0.550E+02 -.197E+03 0.209E+01 -.610E+01 0.401E+01 -.214E-03 0.820E-04 0.269E-03 0.628E+02 -.187E+02 -.167E+03 -.695E+02 0.168E+02 0.171E+03 0.664E+01 0.185E+01 -.446E+01 0.253E-03 0.124E-03 -.661E-03 0.628E+02 0.187E+02 -.167E+03 -.695E+02 -.168E+02 0.171E+03 0.664E+01 -.185E+01 -.446E+01 0.253E-03 -.124E-03 -.661E-03 -.963E+01 -.459E+02 -.162E+03 0.154E+02 0.493E+02 0.166E+03 -.577E+01 -.336E+01 -.382E+01 -.115E-04 0.145E-03 -.102E-02 -.963E+01 0.459E+02 -.162E+03 0.154E+02 -.493E+02 0.166E+03 -.577E+01 0.336E+01 -.382E+01 -.115E-04 -.145E-03 -.102E-02 0.451E+02 0.162E+02 -.188E+03 -.498E+02 -.136E+02 0.194E+03 0.465E+01 -.264E+01 -.618E+01 -.224E-03 0.562E-04 -.414E-03 0.451E+02 -.162E+02 -.188E+03 -.498E+02 0.136E+02 0.194E+03 0.465E+01 0.264E+01 -.618E+01 -.224E-03 -.562E-04 -.414E-03 -.114E+02 0.503E+02 -.134E+03 0.170E+02 -.534E+02 0.137E+03 -.560E+01 0.317E+01 -.227E+01 0.473E-04 -.440E-05 0.954E-04 -.114E+02 -.503E+02 -.134E+03 0.170E+02 0.534E+02 0.137E+03 -.560E+01 -.317E+01 -.227E+01 0.473E-04 0.440E-05 0.954E-04 0.176E+02 0.693E+02 0.167E+03 -.189E+02 -.769E+02 -.169E+03 0.127E+01 0.756E+01 0.165E+01 0.101E-03 -.251E-03 0.287E-03 0.176E+02 -.693E+02 0.167E+03 -.189E+02 0.769E+02 -.169E+03 0.127E+01 -.756E+01 0.165E+01 0.101E-03 0.251E-03 0.287E-03 0.457E+02 -.372E+02 0.198E+03 -.501E+02 0.421E+02 -.203E+03 0.442E+01 -.489E+01 0.437E+01 0.306E-03 -.622E-03 0.223E-03 0.457E+02 0.372E+02 0.198E+03 -.501E+02 -.421E+02 -.203E+03 0.442E+01 0.489E+01 0.437E+01 0.306E-03 0.622E-03 0.223E-03 -.169E+02 -.101E-12 0.146E+03 0.197E+02 0.170E-13 -.153E+03 -.278E+01 0.000E+00 0.678E+01 0.423E-03 -.108E-12 0.250E-03 0.632E+02 0.212E-12 -.207E+03 -.708E+02 0.159E-13 0.211E+03 0.748E+01 0.000E+00 -.409E+01 0.193E-03 -.550E-13 -.915E-03 0.850E+02 0.319E-13 0.525E+02 -.933E+02 0.271E-13 -.531E+02 0.822E+01 0.000E+00 0.570E+00 0.494E-03 -.371E-13 0.336E-03 -.819E+02 -.113E-12 -.208E+03 0.884E+02 0.116E-13 0.213E+03 -.649E+01 0.000E+00 -.553E+01 0.843E-03 0.509E-14 -.432E-03 ----------------------------------------------------------------------------------------------- 0.652E+02 0.403E-10 0.132E+03 0.128E-12 -.846E-13 -.142E-12 -.652E+02 0.000E+00 -.132E+03 -.279E-01 0.442E-11 -.204E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.93552 8.02780 1.57867 0.002787 0.000000 -0.010228 4.45567 8.02780 4.09514 -0.002473 0.000000 0.000875 5.59140 13.19171 4.55362 0.002608 0.005412 0.000268 5.59140 2.86389 4.55362 0.002608 -0.005412 0.000268 0.03326 0.00000 4.20364 -0.004787 0.000000 0.000464 3.42074 0.00000 1.33932 -0.003329 0.000000 0.002785 2.87678 4.95606 2.18771 -0.003577 -0.005207 0.002621 2.87678 11.09954 2.18771 -0.003577 0.005207 0.002621 8.88008 12.18504 3.26363 -0.004043 -0.000385 -0.003619 8.88008 3.87056 3.26363 -0.004043 0.000385 -0.003619 1.39444 12.18516 7.97606 0.003813 0.000296 -0.002255 1.39444 3.87044 7.97606 0.003813 -0.000296 -0.002255 8.39594 0.00000 8.23256 0.018248 0.000000 0.010820 3.46667 8.02780 7.98874 0.006372 0.000000 -0.009702 6.15212 11.80914 8.21187 0.006688 -0.016018 0.006842 6.15212 4.24646 8.21187 0.006688 0.016018 0.006842 8.52664 13.35827 6.15573 0.040107 -0.008750 -0.006781 8.52664 2.69733 6.15573 0.040107 0.008750 -0.006781 3.78721 10.75475 5.95150 0.011708 -0.017794 0.021450 3.78721 5.30085 5.95150 0.011708 0.017794 0.021450 8.52483 13.27882 9.89772 -0.012979 0.005045 0.022078 8.52483 2.77678 9.89772 -0.012979 -0.005045 0.022078 3.56010 10.76047 9.82031 -0.016877 0.000570 0.022018 3.56010 5.29513 9.82031 -0.016877 -0.000570 0.022018 1.37525 8.02780 2.79862 0.000482 0.000000 -0.008141 7.54352 8.02780 4.89787 0.006475 0.000000 -0.005337 2.77347 14.11955 3.69251 -0.004709 -0.002445 -0.002790 2.77347 1.93605 3.69251 -0.004709 0.002445 -0.002790 6.45500 0.00000 1.98988 0.004540 0.000000 -0.003862 0.41713 0.00000 1.02279 -0.000051 0.000000 -0.001075 5.69407 5.70236 1.18262 0.000342 0.007685 -0.004707 5.69407 10.35324 1.18262 0.000342 -0.007685 -0.004707 4.74066 11.67871 6.60168 0.047773 0.011970 0.035028 4.74066 4.37689 6.60168 0.047773 -0.011970 0.035028 9.48583 12.28003 6.44008 0.005012 0.006356 -0.000676 9.48583 3.77557 6.44008 0.005012 -0.006356 -0.000676 7.18579 13.06352 6.66172 -0.030910 -0.001955 0.003730 7.18579 2.99208 6.66172 -0.030910 0.001955 0.003730 9.03470 14.68288 6.61068 -0.000611 -0.003745 0.000874 9.03470 1.37272 6.61068 -0.000611 0.003745 0.000874 3.98159 9.36410 6.41713 -0.002438 -0.027403 0.018035 3.98159 6.69150 6.41713 -0.002438 0.027403 0.018035 2.37636 11.21231 6.20349 -0.053341 0.010600 -0.013828 2.37636 4.84329 6.20349 -0.053341 -0.010600 -0.013828 8.41668 13.48814 4.62764 -0.005540 0.004636 0.007870 8.41668 2.56746 4.62764 -0.005540 -0.004636 0.007870 4.03524 10.77852 4.47313 -0.006342 0.004287 -0.069498 4.03524 5.27708 4.47313 -0.006342 -0.004287 -0.069498 1.50842 8.02780 7.10740 -0.027729 0.000000 -0.003693 7.79460 10.50801 3.21580 0.027727 -0.000040 -0.005635 7.79460 5.54759 3.21580 0.027727 0.000040 -0.005635 2.08976 14.01679 7.10270 0.012391 0.015391 0.004933 2.08976 2.03881 7.10270 0.012391 -0.015391 0.004933 7.28476 10.14211 7.48978 0.026971 -0.010446 -0.011117 7.28476 5.91349 7.48978 0.026971 0.010446 -0.011117 0.80492 10.99595 4.01056 -0.003496 0.011795 -0.020653 0.80492 5.05965 4.01056 -0.003496 -0.011795 -0.020653 2.96170 11.99312 9.17470 0.008272 0.005487 -0.008739 2.96170 4.06248 9.17470 0.008272 -0.005487 -0.008739 7.74692 12.06522 9.42854 0.009373 0.023852 -0.015956 7.74692 3.99038 9.42854 0.009373 -0.023852 -0.015956 0.24271 13.24457 9.19799 -0.011394 -0.007883 0.011345 0.24271 2.81103 9.19799 -0.011394 0.007883 0.011345 7.77393 14.50617 9.37975 0.001040 -0.024051 0.017204 7.77393 1.54943 9.37975 0.001040 0.024051 0.017204 2.84322 9.56863 9.15318 0.010793 -0.001326 0.011125 2.84322 6.48697 9.15318 0.010793 0.001326 0.011125 4.99450 10.71128 9.41908 0.009210 0.012026 -0.009582 4.99450 5.34432 9.41908 0.009210 -0.012026 -0.009582 8.64936 13.31662 11.33223 0.002733 0.016512 -0.030536 8.64936 2.73898 11.33223 0.002733 -0.016512 -0.030536 3.36841 10.73419 11.24430 0.000324 -0.005790 -0.029179 3.36841 5.32141 11.24430 0.000324 0.005790 -0.029179 5.35529 8.02780 8.72898 -0.036184 0.000000 -0.024485 6.51939 0.00000 7.33424 -0.017324 0.000000 -0.003067 0.74871 0.00000 8.81540 0.007551 0.000000 -0.007777 0.59470 2.95668 2.00648 -0.002272 0.011105 -0.004327 0.59470 13.09892 2.00648 -0.002272 -0.011105 -0.004327 5.28378 13.63845 8.73613 -0.002470 0.001225 0.012210 5.28378 2.41715 8.73613 -0.002470 -0.001225 0.012210 0.41507 10.38646 8.61070 0.002746 -0.003761 0.009055 0.41507 5.66914 8.61070 0.002746 0.003761 0.009055 7.29862 3.10858 2.05845 0.011763 0.004438 0.011429 7.29862 12.94702 2.05845 0.011763 -0.004438 0.011429 5.35113 0.00000 4.81087 -0.001008 0.000000 0.008473 1.00188 0.00000 11.39716 0.007009 0.000000 -0.048478 1.28794 8.02780 6.16391 0.001863 0.000000 0.001115 0.67313 8.02780 7.60432 0.000746 0.000000 0.012120 6.94948 10.46386 2.66538 -0.016491 -0.002050 -0.003097 6.94948 5.59174 2.66538 -0.016491 0.002050 -0.003097 7.76022 9.78743 3.90549 -0.008589 -0.007455 0.001157 7.76022 6.26817 3.90549 -0.008589 0.007455 0.001157 2.40472 13.83272 6.19577 -0.008630 -0.000541 0.001310 2.40472 2.22288 6.19577 -0.008630 0.000541 0.001310 1.20268 14.44246 6.99538 -0.002960 -0.002169 0.000801 1.20268 1.61314 6.99538 -0.002960 0.002169 0.000801 8.24635 10.26167 7.66459 -0.004722 -0.000232 0.012940 8.24635 5.79393 7.66459 -0.004722 0.000232 0.012940 7.20206 9.68411 6.63262 0.005282 0.000620 0.005427 7.20206 6.37149 6.63262 0.005282 -0.000620 0.005427 0.79645 10.02329 3.85581 0.000801 -0.016005 -0.001917 0.79645 6.03231 3.85581 0.000801 0.016005 -0.001917 1.31437 11.14433 4.87297 0.008814 0.006093 0.025433 1.31437 4.91127 4.87297 0.008814 -0.006093 0.025433 5.45983 8.02780 9.69399 0.008679 0.000000 0.022601 6.24400 8.02780 8.34519 0.028037 0.000000 -0.021763 6.17536 0.00000 6.41646 -0.006226 0.000000 -0.003411 0.91024 0.00000 9.80992 -0.016590 0.000000 0.022251 5.74194 0.00000 7.91708 0.001668 0.000000 -0.004585 1.62255 0.00000 8.39838 -0.000180 0.000000 -0.012103 1.35491 2.59795 2.57300 0.003629 -0.004425 0.007034 1.35491 13.45765 2.57300 0.003629 0.004425 0.007034 0.32390 2.14678 1.49153 -0.005491 -0.004627 0.000163 0.32390 13.90882 1.49153 -0.005491 0.004627 0.000163 4.50846 13.42715 9.29820 -0.011962 -0.004468 -0.009028 4.50846 2.62845 9.29820 -0.011962 0.004468 -0.009028 6.01249 14.06831 9.25874 0.006471 0.001612 -0.007605 6.01249 1.98729 9.25874 0.006471 -0.001612 -0.007605 9.47558 10.69678 9.36949 0.005712 0.003583 0.008399 9.47558 5.35882 9.36949 0.005712 -0.003583 0.008399 1.24649 9.92422 8.96921 0.003174 0.003233 -0.005362 1.24649 6.13138 8.96921 0.003174 -0.003233 -0.005362 7.12245 2.16075 1.83410 -0.006853 -0.003792 -0.002981 7.12245 13.89485 1.83410 -0.006853 0.003792 -0.002981 6.73777 3.70158 1.50275 -0.007428 0.002965 -0.000112 6.73777 12.35402 1.50275 -0.007428 -0.002965 -0.000112 5.70463 0.00000 3.87615 -0.001071 0.000000 0.003244 0.16428 0.00000 11.88751 -0.063723 0.000000 0.027586 4.37757 0.00000 4.72160 -0.002664 0.000000 0.004175 1.72335 0.00000 12.04199 0.006576 0.000000 0.029595 ----------------------------------------------------------------------------------- total drift: -0.021387 0.000000 0.016238 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4638809525 eV energy without entropy= -680.4638809525 energy(sigma->0) = -680.46388095 d Force = 0.7360915E-03[ 0.401E-03, 0.107E-02] d Energy = 0.7765791E-03-0.405E-04 d Force = 0.3253416E+01[ 0.326E+01, 0.324E+01] d Ewald = 0.3253413E+01 0.293E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5549189E-02 (-0.2621119E+00) number of electron 560.0000004 magnetization augmentation part 34.9642771 magnetization free energy = -0.670924474062E+03 energy without entropy= -0.670924474062E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.5239470E-02 (-0.5950424E-02) number of electron 560.0000004 magnetization augmentation part 34.9644419 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9373 0.9373 free energy = -0.670929713532E+03 energy without entropy= -0.670929713532E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.3491199E-03 (-0.1410504E-03) number of electron 560.0000004 magnetization augmentation part 34.9640906 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3679 1.0187 1.7170 free energy = -0.670929364412E+03 energy without entropy= -0.670929364412E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.8134131E-04 (-0.1208488E-03) number of electron 560.0000004 magnetization augmentation part 34.9642275 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2751 1.9358 0.9447 0.9447 free energy = -0.670929283071E+03 energy without entropy= -0.670929283071E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.9648007E-05 (-0.2410490E-04) number of electron 560.0000004 magnetization augmentation part 34.9642258 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2874 2.2679 1.0236 1.0236 0.8346 free energy = -0.670929273423E+03 energy without entropy= -0.670929273423E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.3873050E-05 (-0.4471716E-05) number of electron 560.0000004 magnetization augmentation part 34.9642258 magnetization free energy = -0.670929277296E+03 energy without entropy= -0.670929277296E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1102 2 -39.8171 3 -39.5899 4 -39.5899 5 -39.9296 6 -40.5907 7 -40.5066 8 -40.5066 9 -44.2169 10 -44.2169 11 -42.3922 12 -42.3922 13 -42.3446 14 -42.3709 15 -42.3263 16 -42.3263 17 -99.0833 18 -99.0833 19 -98.7330 20 -98.7330 21 -97.1112 22 -97.1112 23 -97.1983 24 -97.1983 25 -98.1908 26 -98.3723 27 -98.1954 28 -98.1954 29 -98.1068 30 -97.5125 31 -98.1402 32 -98.1402 33 -78.2748 34 -78.2748 35 -78.5198 36 -78.5198 37 -78.5429 38 -78.5429 39 -78.6979 40 -78.6979 41 -78.2744 42 -78.2744 43 -78.4260 44 -78.4260 45 -78.9797 46 -78.9797 47 -78.2662 48 -78.2662 49 -79.3796 50 -80.3103 51 -80.3103 52 -78.9223 53 -78.9223 54 -79.0284 55 -79.0284 56 -79.9998 57 -79.9998 58 -77.0108 59 -77.0108 60 -76.8965 61 -76.8965 62 -76.8466 63 -76.8466 64 -77.0094 65 -77.0094 66 -77.1814 67 -77.1814 68 -76.9207 69 -76.9207 70 -76.1689 71 -76.1689 72 -76.2598 73 -76.2598 74 -78.5406 75 -78.6531 76 -77.9895 77 -80.2237 78 -80.2237 79 -78.1637 80 -78.1637 81 -78.5245 82 -78.5245 83 -80.3679 84 -80.3679 85 -79.5646 86 -77.9428 87 -43.4405 88 -43.2016 89 -43.3410 90 -43.3410 91 -43.5594 92 -43.5594 93 -42.7854 94 -42.7854 95 -42.4328 96 -42.4328 97 -42.4500 98 -42.4500 99 -42.9037 100 -42.9037 101 -43.6545 102 -43.6545 103 -42.6841 104 -42.6841 105 -42.3673 106 -42.5286 107 -42.3650 108 -40.8838 109 -42.5818 110 -42.2789 111 -43.2467 112 -43.2467 113 -43.4179 114 -43.4179 115 -41.7613 116 -41.7613 117 -41.4377 118 -41.4377 119 -42.1427 120 -42.1427 121 -41.3528 122 -41.3528 123 -43.6872 124 -43.6872 125 -43.7997 126 -43.7997 127 -42.8988 128 -41.7775 129 -43.4507 130 -42.0366 E-fermi : -2.6651 XC(G=0): -3.8859 alpha+bet : -3.0568 Fermi energy: -2.6651090634 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8110 2.00000 2 -33.3056 2.00000 3 -33.2289 2.00000 4 -33.2288 2.00000 5 -32.6455 2.00000 6 -32.5452 2.00000 7 -32.3328 2.00000 8 -32.3323 2.00000 9 -27.5179 2.00000 10 -27.5107 2.00000 11 -27.1195 2.00000 12 -27.1120 2.00000 13 -25.5550 2.00000 14 -25.5486 2.00000 15 -25.4471 2.00000 16 -25.4415 2.00000 17 -25.0099 2.00000 18 -25.0080 2.00000 19 -24.8076 2.00000 20 -24.8048 2.00000 21 -24.7716 2.00000 22 -24.7697 2.00000 23 -24.5282 2.00000 24 -24.5264 2.00000 25 -24.2409 2.00000 26 -24.0936 2.00000 27 -23.7484 2.00000 28 -23.7187 2.00000 29 -23.7022 2.00000 30 -23.6871 2.00000 31 -23.4057 2.00000 32 -23.3732 2.00000 33 -23.3588 2.00000 34 -23.3044 2.00000 35 -23.3017 2.00000 36 -23.2768 2.00000 37 -23.2028 2.00000 38 -23.1876 2.00000 39 -23.0856 2.00000 40 -23.0791 2.00000 41 -23.0243 2.00000 42 -22.9698 2.00000 43 -22.9186 2.00000 44 -22.9041 2.00000 45 -22.8610 2.00000 46 -22.7829 2.00000 47 -22.7783 2.00000 48 -22.7626 2.00000 49 -22.7597 2.00000 50 -22.4248 2.00000 51 -21.4841 2.00000 52 -21.4754 2.00000 53 -21.4089 2.00000 54 -21.3995 2.00000 55 -21.3472 2.00000 56 -21.3386 2.00000 57 -21.3254 2.00000 58 -21.3013 2.00000 59 -21.2810 2.00000 60 -21.2637 2.00000 61 -21.2153 2.00000 62 -21.2062 2.00000 63 -18.0075 2.00000 64 -17.8971 2.00000 65 -17.8283 2.00000 66 -17.7957 2.00000 67 -17.7801 2.00000 68 -17.6880 2.00000 69 -17.6736 2.00000 70 -17.3233 2.00000 71 -17.2520 2.00000 72 -17.1815 2.00000 73 -17.1609 2.00000 74 -16.8344 2.00000 75 -16.7893 2.00000 76 -16.7720 2.00000 77 -16.7457 2.00000 78 -16.7308 2.00000 79 -16.7221 2.00000 80 -16.6574 2.00000 81 -16.6557 2.00000 82 -16.5440 2.00000 83 -16.1720 2.00000 84 -16.1620 2.00000 85 -16.0812 2.00000 86 -16.0733 2.00000 87 -16.0458 2.00000 88 -16.0267 2.00000 89 -15.8944 2.00000 90 -15.8775 2.00000 91 -15.8562 2.00000 92 -15.8492 2.00000 93 -15.8365 2.00000 94 -15.8307 2.00000 95 -13.4767 2.00000 96 -13.3219 2.00000 97 -13.2144 2.00000 98 -13.1285 2.00000 99 -12.9950 2.00000 100 -12.8294 2.00000 101 -12.6749 2.00000 102 -12.5790 2.00000 103 -12.4273 2.00000 104 -12.3780 2.00000 105 -12.2570 2.00000 106 -12.2423 2.00000 107 -12.1766 2.00000 108 -12.0276 2.00000 109 -11.8520 2.00000 110 -11.8376 2.00000 111 -11.7343 2.00000 112 -11.6648 2.00000 113 -11.6584 2.00000 114 -11.6107 2.00000 115 -11.5482 2.00000 116 -11.3605 2.00000 117 -11.3282 2.00000 118 -11.1852 2.00000 119 -11.0990 2.00000 120 -11.0291 2.00000 121 -10.9650 2.00000 122 -10.9528 2.00000 123 -10.8892 2.00000 124 -10.8503 2.00000 125 -10.7589 2.00000 126 -10.7539 2.00000 127 -10.7037 2.00000 128 -10.6591 2.00000 129 -10.5980 2.00000 130 -10.5900 2.00000 131 -10.4992 2.00000 132 -10.4286 2.00000 133 -10.4091 2.00000 134 -10.2147 2.00000 135 -10.1743 2.00000 136 -10.1005 2.00000 137 -10.0860 2.00000 138 -10.0569 2.00000 139 -9.9654 2.00000 140 -9.9421 2.00000 141 -9.7002 2.00000 142 -9.6604 2.00000 143 -9.5294 2.00000 144 -9.4232 2.00000 145 -9.3685 2.00000 146 -9.3673 2.00000 147 -9.3518 2.00000 148 -9.2760 2.00000 149 -9.2329 2.00000 150 -8.9812 2.00000 151 -8.9664 2.00000 152 -8.8981 2.00000 153 -8.8838 2.00000 154 -8.6909 2.00000 155 -8.4049 2.00000 156 -8.3693 2.00000 157 -8.3490 2.00000 158 -8.3140 2.00000 159 -8.2255 2.00000 160 -8.1616 2.00000 161 -8.0455 2.00000 162 -8.0057 2.00000 163 -7.9704 2.00000 164 -7.8956 2.00000 165 -7.8899 2.00000 166 -7.8431 2.00000 167 -7.8118 2.00000 168 -7.7727 2.00000 169 -7.7402 2.00000 170 -7.6596 2.00000 171 -7.6550 2.00000 172 -7.5857 2.00000 173 -7.5084 2.00000 174 -7.4612 2.00000 175 -7.4548 2.00000 176 -7.3457 2.00000 177 -7.3388 2.00000 178 -7.2952 2.00000 179 -7.2946 2.00000 180 -7.2485 2.00000 181 -7.2260 2.00000 182 -7.2085 2.00000 183 -7.1822 2.00000 184 -7.1110 2.00000 185 -7.0812 2.00000 186 -7.0690 2.00000 187 -7.0013 2.00000 188 -6.9834 2.00000 189 -6.9312 2.00000 190 -6.9114 2.00000 191 -6.9106 2.00000 192 -6.8392 2.00000 193 -6.7657 2.00000 194 -6.7189 2.00000 195 -6.6971 2.00000 196 -6.6554 2.00000 197 -6.6256 2.00000 198 -6.5518 2.00000 199 -6.4432 2.00000 200 -6.4262 2.00000 201 -6.4243 2.00000 202 -6.3465 2.00000 203 -6.2432 2.00000 204 -6.2313 2.00000 205 -6.2096 2.00000 206 -6.1336 2.00000 207 -6.1242 2.00000 208 -6.0938 2.00000 209 -6.0836 2.00000 210 -6.0727 2.00000 211 -6.0544 2.00000 212 -6.0363 2.00000 213 -6.0311 2.00000 214 -6.0125 2.00000 215 -6.0112 2.00000 216 -5.9872 2.00000 217 -5.9624 2.00000 218 -5.9371 2.00000 219 -5.9306 2.00000 220 -5.8919 2.00000 221 -5.8879 2.00000 222 -5.8781 2.00000 223 -5.8293 2.00000 224 -5.8231 2.00000 225 -5.7938 2.00000 226 -5.7831 2.00000 227 -5.7722 2.00000 228 -5.7331 2.00000 229 -5.7139 2.00000 230 -5.6861 2.00000 231 -5.6571 2.00000 232 -5.6365 2.00000 233 -5.6338 2.00000 234 -5.5446 2.00000 235 -5.5121 2.00000 236 -5.4729 2.00000 237 -5.4029 2.00000 238 -5.3155 2.00000 239 -5.2903 2.00000 240 -5.2638 2.00000 241 -5.2060 2.00000 242 -5.1755 2.00000 243 -5.1569 2.00000 244 -5.1446 2.00000 245 -5.1332 2.00000 246 -5.0936 2.00000 247 -5.0904 2.00000 248 -5.0799 2.00000 249 -5.0575 2.00000 250 -5.0413 2.00000 251 -5.0216 2.00000 252 -5.0187 2.00000 253 -4.9911 2.00000 254 -4.9860 2.00000 255 -4.9670 2.00000 256 -4.9147 2.00000 257 -4.8747 2.00000 258 -4.8257 2.00000 259 -4.8118 2.00000 260 -4.7926 2.00000 261 -4.7868 2.00000 262 -4.7343 2.00000 263 -4.7282 2.00000 264 -4.6992 2.00000 265 -4.6785 2.00000 266 -4.5742 2.00000 267 -4.4706 2.00000 268 -4.3555 2.00000 269 -3.8952 2.00000 270 -3.7221 2.00000 271 -3.6186 2.00000 272 -3.4789 2.00000 273 -3.1256 2.00000 274 -3.0704 2.00000 275 -3.0700 2.00000 276 -3.0427 2.00000 277 -3.0216 2.00000 278 -2.9438 2.00000 279 -2.9125 2.00000 280 -2.8955 2.00000 281 -0.5704 0.00000 282 0.2129 0.00000 283 0.2496 0.00000 284 0.6988 0.00000 285 1.1216 0.00000 286 1.1663 0.00000 287 1.1945 0.00000 288 1.3507 0.00000 289 1.4548 0.00000 290 1.5508 0.00000 291 1.7121 0.00000 292 1.7548 0.00000 293 1.8109 0.00000 294 1.8514 0.00000 295 1.9651 0.00000 296 2.0375 0.00000 297 2.0779 0.00000 298 2.1765 0.00000 299 2.2322 0.00000 300 2.2450 0.00000 301 2.3374 0.00000 302 2.3788 0.00000 303 2.4323 0.00000 304 2.4670 0.00000 305 2.5664 0.00000 306 2.6352 0.00000 307 2.6839 0.00000 308 2.7746 0.00000 309 2.7949 0.00000 310 2.7995 0.00000 311 2.8443 0.00000 312 2.8571 0.00000 313 2.8917 0.00000 314 2.9622 0.00000 315 3.0424 0.00000 316 3.0434 0.00000 317 3.1307 0.00000 318 3.1594 0.00000 319 3.1688 0.00000 320 3.1866 0.00000 321 3.2819 0.00000 322 3.2831 0.00000 323 3.3341 0.00000 324 3.3730 0.00000 325 3.4057 0.00000 326 3.4174 0.00000 327 3.4875 0.00000 328 3.4983 0.00000 329 3.5522 0.00000 330 3.5527 0.00000 331 3.6036 0.00000 332 3.6605 0.00000 333 3.6667 0.00000 334 3.7075 0.00000 335 3.7233 0.00000 336 3.7431 0.00000 337 3.7733 0.00000 338 3.8146 0.00000 339 3.8693 0.00000 340 3.8832 0.00000 341 3.9253 0.00000 342 3.9256 0.00000 343 3.9853 0.00000 344 4.0094 0.00000 345 4.0130 0.00000 346 4.0413 0.00000 347 4.0490 0.00000 348 4.0818 0.00000 349 4.1077 0.00000 350 4.1271 0.00000 351 4.1740 0.00000 352 4.1756 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8110 2.00000 2 -33.3056 2.00000 3 -33.2289 2.00000 4 -33.2288 2.00000 5 -32.6455 2.00000 6 -32.5452 2.00000 7 -32.3328 2.00000 8 -32.3323 2.00000 9 -27.5178 2.00000 10 -27.5106 2.00000 11 -27.1196 2.00000 12 -27.1122 2.00000 13 -25.5542 2.00000 14 -25.5479 2.00000 15 -25.4479 2.00000 16 -25.4423 2.00000 17 -25.0100 2.00000 18 -25.0081 2.00000 19 -24.8076 2.00000 20 -24.8048 2.00000 21 -24.7716 2.00000 22 -24.7698 2.00000 23 -24.5278 2.00000 24 -24.5260 2.00000 25 -24.2409 2.00000 26 -24.0937 2.00000 27 -23.7475 2.00000 28 -23.7178 2.00000 29 -23.7047 2.00000 30 -23.6892 2.00000 31 -23.4051 2.00000 32 -23.3723 2.00000 33 -23.3573 2.00000 34 -23.3041 2.00000 35 -23.3000 2.00000 36 -23.2772 2.00000 37 -23.2030 2.00000 38 -23.1879 2.00000 39 -23.0831 2.00000 40 -23.0776 2.00000 41 -23.0242 2.00000 42 -22.9711 2.00000 43 -22.9213 2.00000 44 -22.9057 2.00000 45 -22.8609 2.00000 46 -22.7825 2.00000 47 -22.7780 2.00000 48 -22.7631 2.00000 49 -22.7606 2.00000 50 -22.4248 2.00000 51 -21.4809 2.00000 52 -21.4721 2.00000 53 -21.3944 2.00000 54 -21.3887 2.00000 55 -21.3576 2.00000 56 -21.3454 2.00000 57 -21.3322 2.00000 58 -21.3079 2.00000 59 -21.2820 2.00000 60 -21.2651 2.00000 61 -21.2148 2.00000 62 -21.2057 2.00000 63 -18.0110 2.00000 64 -17.8972 2.00000 65 -17.8286 2.00000 66 -17.7885 2.00000 67 -17.7805 2.00000 68 -17.6956 2.00000 69 -17.6833 2.00000 70 -17.3227 2.00000 71 -17.2517 2.00000 72 -17.1597 2.00000 73 -17.1502 2.00000 74 -16.8343 2.00000 75 -16.7890 2.00000 76 -16.7719 2.00000 77 -16.7450 2.00000 78 -16.7310 2.00000 79 -16.7236 2.00000 80 -16.6562 2.00000 81 -16.6551 2.00000 82 -16.5646 2.00000 83 -16.1710 2.00000 84 -16.1627 2.00000 85 -16.0814 2.00000 86 -16.0749 2.00000 87 -16.0464 2.00000 88 -16.0266 2.00000 89 -15.8936 2.00000 90 -15.8779 2.00000 91 -15.8561 2.00000 92 -15.8474 2.00000 93 -15.8372 2.00000 94 -15.8309 2.00000 95 -13.4300 2.00000 96 -13.2743 2.00000 97 -13.2041 2.00000 98 -13.1292 2.00000 99 -13.0561 2.00000 100 -12.9091 2.00000 101 -12.6715 2.00000 102 -12.5788 2.00000 103 -12.4241 2.00000 104 -12.3756 2.00000 105 -12.2574 2.00000 106 -12.2420 2.00000 107 -12.1774 2.00000 108 -12.0256 2.00000 109 -11.8719 2.00000 110 -11.8688 2.00000 111 -11.7545 2.00000 112 -11.6607 2.00000 113 -11.6266 2.00000 114 -11.5337 2.00000 115 -11.5319 2.00000 116 -11.3530 2.00000 117 -11.3360 2.00000 118 -11.2104 2.00000 119 -11.1086 2.00000 120 -11.0683 2.00000 121 -10.9329 2.00000 122 -10.9037 2.00000 123 -10.8906 2.00000 124 -10.8473 2.00000 125 -10.8031 2.00000 126 -10.8030 2.00000 127 -10.7479 2.00000 128 -10.6613 2.00000 129 -10.5854 2.00000 130 -10.5722 2.00000 131 -10.4446 2.00000 132 -10.4421 2.00000 133 -10.3833 2.00000 134 -10.1804 2.00000 135 -10.1690 2.00000 136 -10.0932 2.00000 137 -10.0913 2.00000 138 -10.0605 2.00000 139 -9.9790 2.00000 140 -9.9372 2.00000 141 -9.7196 2.00000 142 -9.6826 2.00000 143 -9.5398 2.00000 144 -9.4272 2.00000 145 -9.4092 2.00000 146 -9.3568 2.00000 147 -9.3080 2.00000 148 -9.2702 2.00000 149 -9.1243 2.00000 150 -9.0377 2.00000 151 -8.9682 2.00000 152 -8.9405 2.00000 153 -8.8849 2.00000 154 -8.6649 2.00000 155 -8.4513 2.00000 156 -8.4007 2.00000 157 -8.3747 2.00000 158 -8.2927 2.00000 159 -8.2191 2.00000 160 -8.1570 2.00000 161 -7.9927 2.00000 162 -7.9850 2.00000 163 -7.9575 2.00000 164 -7.9471 2.00000 165 -7.9174 2.00000 166 -7.8450 2.00000 167 -7.7783 2.00000 168 -7.7666 2.00000 169 -7.7340 2.00000 170 -7.6442 2.00000 171 -7.6337 2.00000 172 -7.5741 2.00000 173 -7.5082 2.00000 174 -7.4878 2.00000 175 -7.4803 2.00000 176 -7.4198 2.00000 177 -7.4027 2.00000 178 -7.2918 2.00000 179 -7.2375 2.00000 180 -7.2148 2.00000 181 -7.1810 2.00000 182 -7.1670 2.00000 183 -7.1271 2.00000 184 -7.0848 2.00000 185 -7.0688 2.00000 186 -7.0499 2.00000 187 -7.0275 2.00000 188 -6.9440 2.00000 189 -6.9428 2.00000 190 -6.9069 2.00000 191 -6.9042 2.00000 192 -6.8212 2.00000 193 -6.8198 2.00000 194 -6.7313 2.00000 195 -6.7256 2.00000 196 -6.7023 2.00000 197 -6.6665 2.00000 198 -6.5460 2.00000 199 -6.4557 2.00000 200 -6.4000 2.00000 201 -6.3472 2.00000 202 -6.3142 2.00000 203 -6.2780 2.00000 204 -6.2296 2.00000 205 -6.1985 2.00000 206 -6.1547 2.00000 207 -6.1172 2.00000 208 -6.0952 2.00000 209 -6.0630 2.00000 210 -6.0461 2.00000 211 -6.0436 2.00000 212 -6.0404 2.00000 213 -6.0283 2.00000 214 -6.0122 2.00000 215 -5.9977 2.00000 216 -5.9917 2.00000 217 -5.9777 2.00000 218 -5.9709 2.00000 219 -5.9454 2.00000 220 -5.9161 2.00000 221 -5.8748 2.00000 222 -5.8636 2.00000 223 -5.8583 2.00000 224 -5.8227 2.00000 225 -5.7979 2.00000 226 -5.7751 2.00000 227 -5.7721 2.00000 228 -5.7640 2.00000 229 -5.7312 2.00000 230 -5.6945 2.00000 231 -5.6812 2.00000 232 -5.6370 2.00000 233 -5.6069 2.00000 234 -5.5071 2.00000 235 -5.4790 2.00000 236 -5.4688 2.00000 237 -5.3877 2.00000 238 -5.3383 2.00000 239 -5.2842 2.00000 240 -5.2760 2.00000 241 -5.1833 2.00000 242 -5.1711 2.00000 243 -5.1700 2.00000 244 -5.1608 2.00000 245 -5.1583 2.00000 246 -5.1144 2.00000 247 -5.1089 2.00000 248 -5.1016 2.00000 249 -5.0828 2.00000 250 -5.0487 2.00000 251 -5.0384 2.00000 252 -5.0175 2.00000 253 -5.0077 2.00000 254 -4.9638 2.00000 255 -4.9075 2.00000 256 -4.9049 2.00000 257 -4.8809 2.00000 258 -4.8741 2.00000 259 -4.8149 2.00000 260 -4.8041 2.00000 261 -4.7832 2.00000 262 -4.7542 2.00000 263 -4.7330 2.00000 264 -4.7002 2.00000 265 -4.6854 2.00000 266 -4.5719 2.00000 267 -4.4701 2.00000 268 -4.3581 2.00000 269 -3.8389 2.00000 270 -3.6722 2.00000 271 -3.6677 2.00000 272 -3.5289 2.00000 273 -3.1286 2.00000 274 -3.0769 2.00000 275 -3.0662 2.00000 276 -3.0488 2.00000 277 -2.9973 2.00000 278 -2.9301 2.00000 279 -2.9294 2.00000 280 -2.9078 2.00000 281 -0.0807 0.00000 282 -0.0446 0.00000 283 0.5389 0.00000 284 0.7100 0.00000 285 0.7394 0.00000 286 0.8977 0.00000 287 0.9331 0.00000 288 1.2213 0.00000 289 1.6076 0.00000 290 1.7065 0.00000 291 1.7143 0.00000 292 1.7686 0.00000 293 1.8558 0.00000 294 1.8789 0.00000 295 1.9616 0.00000 296 2.0761 0.00000 297 2.1123 0.00000 298 2.1412 0.00000 299 2.2205 0.00000 300 2.3400 0.00000 301 2.3716 0.00000 302 2.4157 0.00000 303 2.5066 0.00000 304 2.5472 0.00000 305 2.5864 0.00000 306 2.6353 0.00000 307 2.6793 0.00000 308 2.6817 0.00000 309 2.7605 0.00000 310 2.7880 0.00000 311 2.8298 0.00000 312 2.8886 0.00000 313 2.9093 0.00000 314 2.9850 0.00000 315 3.0246 0.00000 316 3.0674 0.00000 317 3.1523 0.00000 318 3.1627 0.00000 319 3.2116 0.00000 320 3.2125 0.00000 321 3.2358 0.00000 322 3.2615 0.00000 323 3.2643 0.00000 324 3.3335 0.00000 325 3.3676 0.00000 326 3.4081 0.00000 327 3.4436 0.00000 328 3.4664 0.00000 329 3.5294 0.00000 330 3.5544 0.00000 331 3.6041 0.00000 332 3.6410 0.00000 333 3.6723 0.00000 334 3.7133 0.00000 335 3.7327 0.00000 336 3.7484 0.00000 337 3.7673 0.00000 338 3.7896 0.00000 339 3.7971 0.00000 340 3.8087 0.00000 341 3.8654 0.00000 342 3.8905 0.00000 343 3.9131 0.00000 344 3.9240 0.00000 345 3.9641 0.00000 346 4.0293 0.00000 347 4.0414 0.00000 348 4.0520 0.00000 349 4.1052 0.00000 350 4.1115 0.00000 351 4.1629 0.00000 352 4.1679 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.097 -0.000 0.001 -0.001 -0.000 0.001 -0.001 -1.097 -1.334 -0.000 0.003 -0.002 -0.000 0.003 -0.002 -0.000 -0.000 -18.265 0.000 -0.000 -17.966 0.000 -0.000 0.001 0.003 0.000 -18.270 0.007 0.000 -17.970 0.007 -0.001 -0.002 -0.000 0.007 -18.263 -0.000 0.007 -17.963 -0.000 -0.000 -17.966 0.000 -0.000 -17.664 0.000 -0.000 0.001 0.003 0.000 -17.970 0.007 0.000 -17.669 0.006 -0.001 -0.002 -0.000 0.007 -17.963 -0.000 0.006 -17.662 -0.000 -0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 0.000 0.000 0.002 -0.000 0.000 0.002 -0.000 0.000 -0.003 -0.001 0.000 0.003 0.001 0.000 0.003 0.001 0.006 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.046 -0.021 0.000 -0.047 0.022 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.197 0.000 -0.226 0.093 0.000 0.192 -0.079 0.000 0.000 -0.008 0.007 0.000 0.000 0.000 3.145 0.000 0.000 -1.134 0.000 0.000 0.057 -0.037 0.000 0.000 0.000 0.046 -0.226 0.000 2.638 0.361 0.000 -0.688 -0.290 0.000 0.000 -0.042 0.007 0.007 -0.021 0.093 0.000 0.361 3.155 0.000 -0.290 -1.125 0.000 0.000 -0.014 -0.025 -0.026 0.000 0.000 -1.134 0.000 0.000 1.135 0.000 0.000 -0.049 0.030 0.000 0.000 0.000 -0.047 0.192 0.000 -0.688 -0.290 0.000 0.747 0.221 0.000 0.000 0.033 -0.005 -0.006 0.022 -0.079 0.000 -0.290 -1.125 0.000 0.221 1.106 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.057 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.037 0.000 0.000 0.030 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.042 -0.014 0.000 0.033 0.012 0.000 0.000 0.005 -0.001 -0.000 -0.004 0.007 0.000 0.007 -0.025 0.000 -0.005 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.000 0.000 0.007 -0.026 0.000 -0.006 0.025 0.000 0.000 -0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130486 Edisp (eV): -9.53366 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127556.27495126827.39606************ -0.00000 -0.00000 701.25774 Hartree136551.14191136517.27626************ -0.00000 -0.00000 438.25030 E(xc) -2505.64036 -2509.50790 -2506.69532 0.00000 0.00000 2.12564 Local ************************254953.52954 0.00000 -0.00000 -1091.23501 n-local -683.12972 -691.93591 -681.15798 -0.00000 0.00000 -2.98526 augment 154.32168 170.01668 156.14181 0.00000 0.00000 -2.56209 Kinetic 10154.05231 10374.18603 10181.88297 -0.00000 0.00000 -45.22253 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.69062 -11.23152 -8.36477 -0.00000 0.00000 0.42310 ------------------------------------------------------------------------------------- Total -4.48977 -5.77060 -3.55372 0.00000 0.00000 0.05189 in kB -1.86644 -2.39890 -1.47732 0.00000 0.00000 0.02157 external pressure = -1.91 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.610E+02 -.405E-11 0.133E+04 0.604E+02 0.313E-11 -.133E+04 0.601E+00 0.000E+00 -.134E+01 0.180E-02 -.261E-12 -.264E-02 -.490E+02 0.874E-11 0.872E+03 0.485E+02 0.117E-11 -.868E+03 0.468E+00 0.000E+00 -.322E+01 0.194E-02 0.475E-12 0.719E-03 0.873E+02 -.652E+02 0.673E+03 -.875E+02 0.648E+02 -.671E+03 0.143E+00 0.380E+00 -.243E+01 0.480E-02 0.876E-02 0.602E-02 0.873E+02 0.652E+02 0.673E+03 -.875E+02 -.648E+02 -.671E+03 0.143E+00 -.380E+00 -.243E+01 0.480E-02 -.876E-02 0.602E-02 -.853E+02 -.338E-11 0.773E+03 0.849E+02 0.116E-11 -.773E+03 0.348E+00 0.000E+00 -.608E+00 -.690E-02 -.316E-12 0.510E-02 -.593E+02 -.237E-11 0.135E+04 0.580E+02 0.402E-12 -.134E+04 0.128E+01 0.000E+00 -.253E+01 0.165E-02 -.383E-12 0.174E-02 -.481E+01 -.462E+02 0.135E+04 0.596E+01 0.467E+02 -.135E+04 -.105E+01 -.415E+00 -.305E+01 -.259E-02 -.549E-02 -.335E-02 -.481E+01 0.462E+02 0.135E+04 0.596E+01 -.467E+02 -.135E+04 -.105E+01 0.415E+00 -.305E+01 -.259E-02 0.549E-02 -.335E-02 -.560E+01 0.215E+02 0.231E+03 0.527E+01 -.208E+02 -.230E+03 0.345E+00 -.694E+00 -.112E+01 -.544E-03 0.178E-02 0.721E-03 -.560E+01 -.215E+02 0.231E+03 0.527E+01 0.208E+02 -.230E+03 0.345E+00 0.694E+00 -.112E+01 -.544E-03 -.178E-02 0.721E-03 -.134E+02 0.649E+01 -.130E+03 0.134E+02 -.589E+01 0.132E+03 0.708E-01 -.601E+00 -.192E+01 -.380E-03 0.590E-03 0.474E-04 -.134E+02 -.649E+01 -.130E+03 0.134E+02 0.589E+01 0.132E+03 0.708E-01 0.601E+00 -.192E+01 -.380E-03 -.590E-03 0.474E-04 0.105E+02 0.127E-12 -.153E+03 -.109E+02 -.331E-13 0.154E+03 0.353E+00 0.000E+00 -.149E+01 -.756E-03 -.233E-12 -.221E-02 0.500E+01 -.169E-12 -.137E+03 -.473E+01 0.433E-13 0.138E+03 -.279E+00 0.000E+00 -.128E+01 -.252E-03 0.466E-12 0.151E-02 -.572E+00 0.182E+02 -.152E+03 0.288E+00 -.181E+02 0.154E+03 0.279E+00 -.722E-01 -.186E+01 0.352E-03 0.129E-02 -.532E-03 -.572E+00 -.182E+02 -.152E+03 0.288E+00 0.181E+02 0.154E+03 0.279E+00 0.722E-01 -.186E+01 0.352E-03 -.129E-02 -.532E-03 0.541E+01 0.262E+02 0.789E+02 -.560E+01 -.283E+02 -.748E+02 0.352E+00 0.204E+01 -.420E+01 -.255E-02 0.424E-02 0.657E-03 0.541E+01 -.262E+02 0.789E+02 -.560E+01 0.283E+02 -.748E+02 0.352E+00 -.204E+01 -.420E+01 -.255E-02 -.424E-02 0.657E-03 -.107E+01 0.137E+02 0.107E+03 0.248E+01 -.142E+02 -.107E+03 -.138E+01 0.473E+00 -.554E+00 0.290E-02 0.721E-02 0.708E-02 -.107E+01 -.137E+02 0.107E+03 0.248E+01 0.142E+02 -.107E+03 -.138E+01 -.473E+00 -.554E+00 0.290E-02 -.721E-02 0.708E-02 0.221E+02 0.421E+02 -.859E+03 -.204E+02 -.427E+02 0.866E+03 -.177E+01 0.592E+00 -.674E+01 -.131E-02 -.266E-02 -.104E-01 0.221E+02 -.421E+02 -.859E+03 -.204E+02 0.427E+02 0.866E+03 -.177E+01 -.592E+00 -.674E+01 -.131E-02 0.266E-02 -.104E-01 -.694E+01 0.156E+02 -.847E+03 0.775E+01 -.143E+02 0.854E+03 -.865E+00 -.138E+01 -.762E+01 -.133E-02 0.569E-03 -.191E-02 -.694E+01 -.156E+02 -.847E+03 0.775E+01 0.143E+02 0.854E+03 -.865E+00 0.138E+01 -.762E+01 -.133E-02 -.569E-03 -.191E-02 0.129E+02 0.564E-11 0.864E+03 -.127E+02 0.907E-12 -.864E+03 -.167E+00 0.000E+00 0.106E+00 -.978E-03 0.122E-12 -.210E-02 -.668E+02 0.539E-11 0.287E+03 0.670E+02 0.118E-11 -.287E+03 -.153E+00 0.000E+00 -.792E+00 0.217E-02 0.571E-12 0.326E-02 -.480E+02 -.545E+02 0.622E+03 0.484E+02 0.547E+02 -.621E+03 -.336E+00 -.243E+00 -.690E+00 -.121E-02 0.380E-02 0.229E-02 -.480E+02 0.545E+02 0.622E+03 0.484E+02 -.547E+02 -.621E+03 -.336E+00 0.243E+00 -.690E+00 -.121E-02 -.380E-02 0.229E-02 0.130E+02 0.135E-11 0.100E+04 -.125E+02 0.756E-11 -.100E+04 -.597E+00 0.000E+00 0.558E+00 0.376E-03 0.129E-12 0.457E-02 0.274E+02 0.689E-11 0.110E+04 -.279E+02 0.124E-11 -.110E+04 0.557E+00 0.000E+00 0.619E+00 -.188E-02 0.426E-13 0.252E-02 0.479E+02 -.344E+02 0.110E+04 -.485E+02 0.348E+02 -.110E+04 0.521E+00 -.386E+00 0.101E+01 0.265E-02 -.287E-02 -.219E-02 0.479E+02 0.344E+02 0.110E+04 -.485E+02 -.348E+02 -.110E+04 0.521E+00 0.386E+00 0.101E+01 0.265E-02 0.287E-02 -.219E-02 -.141E+03 -.144E+03 -.144E+03 0.167E+03 0.173E+03 0.162E+03 -.257E+02 -.291E+02 -.181E+02 0.332E-02 0.570E-03 -.821E-03 -.141E+03 0.144E+03 -.144E+03 0.167E+03 -.173E+03 0.162E+03 -.257E+02 0.291E+02 -.181E+02 0.332E-02 -.570E-03 -.821E-03 -.128E+03 0.246E+03 -.282E+02 0.155E+03 -.282E+03 0.340E+02 -.270E+02 0.359E+02 -.579E+01 -.272E-02 0.495E-02 0.270E-02 -.128E+03 -.246E+03 -.282E+02 0.155E+03 0.282E+03 0.340E+02 -.270E+02 -.359E+02 -.579E+01 -.272E-02 -.495E-02 0.270E-02 0.236E+03 0.625E+02 -.131E+03 -.279E+03 -.692E+02 0.148E+03 0.426E+02 0.664E+01 -.161E+02 0.175E-02 0.126E-02 0.551E-03 0.236E+03 -.625E+02 -.131E+03 -.279E+03 0.692E+02 0.148E+03 0.426E+02 -.664E+01 -.161E+02 0.175E-02 -.126E-02 0.551E-03 -.906E+02 -.199E+03 -.856E+02 0.105E+03 0.237E+03 0.972E+02 -.142E+02 -.380E+02 -.117E+02 -.399E-02 0.139E-02 0.867E-03 -.906E+02 0.199E+03 -.856E+02 0.105E+03 -.237E+03 0.972E+02 -.142E+02 0.380E+02 -.117E+02 -.399E-02 -.139E-02 0.867E-03 -.619E+02 0.216E+03 -.646E+02 0.698E+02 -.256E+03 0.762E+02 -.798E+01 0.399E+02 -.117E+02 -.181E-02 0.170E-02 0.125E-02 -.619E+02 -.216E+03 -.646E+02 0.698E+02 0.256E+03 0.762E+02 -.798E+01 -.399E+02 -.117E+02 -.181E-02 -.170E-02 0.125E-02 0.203E+03 -.343E+02 0.995E+01 -.241E+03 0.459E+02 -.282E+01 0.376E+02 -.117E+02 -.718E+01 0.496E-03 0.780E-02 0.243E-02 0.203E+03 0.343E+02 0.995E+01 -.241E+03 -.459E+02 -.282E+01 0.376E+02 0.117E+02 -.718E+01 0.496E-03 -.780E-02 0.243E-02 0.153E+02 -.198E+02 0.611E+03 -.206E+02 0.302E+02 -.644E+03 0.520E+01 -.104E+02 0.328E+02 0.445E-03 0.828E-03 0.179E-02 0.153E+02 0.198E+02 0.611E+03 -.206E+02 -.302E+02 -.644E+03 0.520E+01 0.104E+02 0.328E+02 0.445E-03 -.828E-03 0.179E-02 -.674E+02 0.182E+02 0.653E+03 0.755E+02 -.172E+02 -.695E+03 -.807E+01 -.102E+01 0.413E+02 0.210E-02 0.668E-02 0.329E-02 -.674E+02 -.182E+02 0.653E+03 0.755E+02 0.172E+02 -.695E+03 -.807E+01 0.102E+01 0.413E+02 0.210E-02 -.668E-02 0.329E-02 0.131E+03 0.751E-12 -.165E+03 -.944E+02 0.179E-12 0.181E+03 -.362E+02 0.000E+00 -.160E+02 -.583E-02 0.134E-11 0.106E-01 -.373E+02 0.448E+02 0.627E+03 0.594E+02 -.270E+02 -.632E+03 -.220E+02 -.178E+02 0.541E+01 0.248E-03 0.325E-04 -.249E-02 -.373E+02 -.448E+02 0.627E+03 0.594E+02 0.270E+02 -.632E+03 -.220E+02 0.178E+02 0.541E+01 0.248E-03 -.325E-04 -.249E-02 -.187E+03 -.113E+03 -.222E+03 0.209E+03 0.110E+03 0.258E+03 -.219E+02 0.276E+01 -.368E+02 -.276E-02 0.477E-02 0.246E-02 -.187E+03 0.113E+03 -.222E+03 0.209E+03 -.110E+03 0.258E+03 -.219E+02 -.276E+01 -.368E+02 -.276E-02 -.477E-02 0.246E-02 -.227E+02 0.156E+03 -.304E+03 -.556E+01 -.148E+03 0.329E+03 0.283E+02 -.797E+01 -.257E+02 0.621E-02 0.232E-02 0.846E-02 -.227E+02 -.156E+03 -.304E+03 -.556E+01 0.148E+03 0.329E+03 0.283E+02 0.797E+01 -.257E+02 0.621E-02 -.232E-02 0.846E-02 0.482E+02 0.672E+02 0.541E+03 -.583E+02 -.423E+02 -.557E+03 0.100E+02 -.248E+02 0.160E+02 -.161E-02 0.223E-02 0.242E-02 0.482E+02 -.672E+02 0.541E+03 -.583E+02 0.423E+02 -.557E+03 0.100E+02 0.248E+02 0.160E+02 -.161E-02 -.223E-02 0.242E-02 0.731E+02 -.250E+03 -.649E+03 -.835E+02 0.285E+03 0.637E+03 0.104E+02 -.347E+02 0.116E+02 0.371E-02 0.919E-03 -.536E-02 0.731E+02 0.250E+03 -.649E+03 -.835E+02 -.285E+03 0.637E+03 0.104E+02 0.347E+02 0.116E+02 0.371E-02 -.919E-03 -.536E-02 0.133E+03 0.287E+03 -.750E+03 -.149E+03 -.321E+03 0.744E+03 0.162E+02 0.336E+02 0.597E+01 0.993E-03 -.120E-02 -.167E-02 0.133E+03 -.287E+03 -.750E+03 -.149E+03 0.321E+03 0.744E+03 0.162E+02 -.336E+02 0.597E+01 0.993E-03 0.120E-02 -.167E-02 -.261E+03 0.207E+02 -.653E+03 0.297E+03 -.156E+02 0.639E+03 -.363E+02 -.514E+01 0.135E+02 0.107E-02 -.124E-02 -.171E-02 -.261E+03 -.207E+02 -.653E+03 0.297E+03 0.156E+02 0.639E+03 -.363E+02 0.514E+01 0.135E+02 0.107E-02 0.124E-02 -.171E-02 0.183E+03 -.197E+03 -.724E+03 -.204E+03 0.225E+03 0.716E+03 0.208E+02 -.279E+02 0.811E+01 -.296E-02 0.298E-02 -.787E-02 0.183E+03 0.197E+03 -.724E+03 -.204E+03 -.225E+03 0.716E+03 0.208E+02 0.279E+02 0.811E+01 -.296E-02 -.298E-02 -.787E-02 0.134E+03 0.221E+03 -.661E+03 -.151E+03 -.247E+03 0.650E+03 0.170E+02 0.264E+02 0.110E+02 -.198E-03 0.107E-03 0.271E-03 0.134E+03 -.221E+03 -.661E+03 -.151E+03 0.247E+03 0.650E+03 0.170E+02 -.264E+02 0.110E+02 -.198E-03 -.107E-03 0.271E-03 -.280E+03 0.539E+02 -.748E+03 0.320E+03 -.614E+02 0.743E+03 -.400E+02 0.752E+01 0.511E+01 0.104E-02 0.629E-03 -.186E-02 -.280E+03 -.539E+02 -.748E+03 0.320E+03 0.614E+02 0.743E+03 -.400E+02 -.752E+01 0.511E+01 0.104E-02 -.629E-03 -.186E-02 -.657E+00 0.480E+02 -.125E+04 0.526E+01 -.470E+02 0.130E+04 -.462E+01 -.961E+00 -.530E+02 -.408E-03 -.182E-02 -.971E-02 -.657E+00 -.480E+02 -.125E+04 0.526E+01 0.470E+02 0.130E+04 -.462E+01 0.961E+00 -.530E+02 -.408E-03 0.182E-02 -.971E-02 0.327E+02 0.206E+02 -.125E+04 -.398E+02 -.216E+02 0.130E+04 0.715E+01 0.924E+00 -.536E+02 0.227E-03 0.486E-03 -.583E-02 0.327E+02 -.206E+02 -.125E+04 -.398E+02 0.216E+02 0.130E+04 0.715E+01 -.924E+00 -.536E+02 0.227E-03 -.486E-03 -.583E-02 -.129E+03 0.360E-11 -.599E+03 0.975E+02 0.150E-12 0.580E+03 0.312E+02 0.000E+00 0.185E+02 0.373E-02 0.186E-11 -.856E-02 0.140E+03 -.123E-11 -.260E+03 -.104E+03 -.413E-13 0.269E+03 -.354E+02 0.000E+00 -.862E+01 0.323E-03 -.130E-12 -.152E-02 -.144E+03 -.135E-11 -.570E+03 0.113E+03 -.365E-13 0.559E+03 0.307E+02 0.000E+00 0.106E+02 -.323E-02 -.853E-12 -.734E-02 -.216E+01 -.660E+02 0.901E+03 -.614E+01 0.984E+02 -.907E+03 0.829E+01 -.324E+02 0.565E+01 -.215E-02 -.368E-02 0.117E-02 -.216E+01 0.660E+02 0.901E+03 -.614E+01 -.984E+02 -.907E+03 0.829E+01 0.324E+02 0.565E+01 -.215E-02 0.368E-02 0.117E-02 0.124E+03 -.128E+03 -.572E+03 -.124E+03 0.127E+03 0.534E+03 -.550E+00 0.774E+00 0.384E+02 0.203E-02 0.128E-02 -.894E-02 0.124E+03 0.128E+03 -.572E+03 -.124E+03 -.127E+03 0.534E+03 -.550E+00 -.774E+00 0.384E+02 0.203E-02 -.128E-02 -.894E-02 0.101E+03 0.168E+03 -.540E+03 -.108E+03 -.169E+03 0.504E+03 0.714E+01 0.122E+01 0.356E+02 0.250E-03 0.108E-02 0.347E-02 0.101E+03 -.168E+03 -.540E+03 -.108E+03 0.169E+03 0.504E+03 0.714E+01 -.122E+01 0.356E+02 0.250E-03 -.108E-02 0.347E-02 0.138E+02 0.473E+01 0.865E+03 0.724E+01 0.503E+01 -.842E+03 -.210E+02 -.975E+01 -.238E+02 -.596E-03 -.174E-02 0.317E-02 0.138E+02 -.473E+01 0.865E+03 0.724E+01 -.503E+01 -.842E+03 -.210E+02 0.975E+01 -.238E+02 -.596E-03 0.174E-02 0.317E-02 0.620E+02 0.125E-11 0.276E+03 -.389E+02 0.590E-12 -.244E+03 -.230E+02 0.000E+00 -.322E+02 -.122E-02 0.868E-12 0.401E-02 -.133E+03 -.446E-12 -.943E+03 0.137E+03 -.744E-14 0.903E+03 -.364E+01 0.000E+00 0.399E+02 -.182E-01 -.132E-11 -.722E-02 0.409E+02 -.372E-13 0.884E+02 -.427E+02 0.516E-13 -.967E+02 0.172E+01 0.000E+00 0.831E+01 -.575E-03 0.164E-12 0.792E-03 0.906E+02 0.406E-12 -.901E+02 -.977E+02 0.320E-13 0.946E+02 0.714E+01 0.000E+00 -.455E+01 -.162E-03 0.210E-12 0.830E-03 0.534E+02 0.101E+02 0.150E+03 -.593E+02 -.103E+02 -.154E+03 0.580E+01 0.175E+00 0.383E+01 0.619E-03 0.614E-03 0.105E-03 0.534E+02 -.101E+02 0.150E+03 -.593E+02 0.103E+02 -.154E+03 0.580E+01 -.175E+00 0.383E+01 0.619E-03 -.614E-03 0.105E-03 -.173E+01 0.535E+02 0.306E+02 0.156E+01 -.588E+02 -.254E+02 0.129E+00 0.528E+01 -.520E+01 0.157E-03 0.636E-03 -.895E-04 -.173E+01 -.535E+02 0.306E+02 0.156E+01 0.588E+02 -.254E+02 0.129E+00 -.528E+01 -.520E+01 0.157E-03 -.636E-03 -.895E-04 -.428E+02 -.749E+01 0.729E+02 0.456E+02 0.591E+01 -.805E+02 -.286E+01 0.162E+01 0.754E+01 -.656E-04 0.598E-03 0.376E-03 -.428E+02 0.749E+01 0.729E+02 0.456E+02 -.591E+01 -.805E+02 -.286E+01 -.162E+01 0.754E+01 -.656E-04 -.598E-03 0.376E-03 0.200E+02 -.447E+02 -.176E+02 -.271E+02 0.481E+02 0.170E+02 0.705E+01 -.340E+01 0.562E+00 -.408E-03 0.250E-03 -.486E-04 0.200E+02 0.447E+02 -.176E+02 -.271E+02 -.481E+02 0.170E+02 0.705E+01 0.340E+01 0.562E+00 -.408E-03 -.250E-03 -.486E-04 -.648E+02 0.268E+02 -.641E+02 0.727E+02 -.258E+02 0.658E+02 -.785E+01 -.106E+01 -.170E+01 -.158E-03 0.358E-03 0.567E-03 -.648E+02 -.268E+02 -.641E+02 0.727E+02 0.258E+02 0.658E+02 -.785E+01 0.106E+01 -.170E+01 -.158E-03 -.358E-03 0.567E-03 -.393E+01 0.523E+02 0.521E+02 0.309E+01 -.562E+02 -.593E+02 0.886E+00 0.391E+01 0.722E+01 0.346E-03 0.414E-03 0.839E-03 -.393E+01 -.523E+02 0.521E+02 0.309E+01 0.562E+02 -.593E+02 0.886E+00 -.391E+01 0.722E+01 0.346E-03 -.414E-03 0.839E-03 0.904E+01 0.885E+02 0.981E+02 -.914E+01 -.964E+02 -.995E+02 0.121E+00 0.788E+01 0.135E+01 -.345E-03 0.783E-03 0.260E-03 0.904E+01 -.885E+02 0.981E+02 -.914E+01 0.964E+02 -.995E+02 0.121E+00 -.788E+01 0.135E+01 -.345E-03 -.783E-03 0.260E-03 -.153E+02 0.268E+01 0.136E+02 0.189E+02 -.149E+01 -.747E+01 -.351E+01 -.121E+01 -.605E+01 -.520E-03 0.631E-03 0.325E-03 -.153E+02 -.268E+01 0.136E+02 0.189E+02 0.149E+01 -.747E+01 -.351E+01 0.121E+01 -.605E+01 -.520E-03 -.631E-03 0.325E-03 -.348E+02 0.205E-12 -.219E+03 0.356E+02 0.933E-14 0.228E+03 -.738E+00 0.000E+00 -.852E+01 0.183E-03 0.294E-12 0.195E-03 -.950E+02 -.898E-13 -.576E+02 0.103E+03 0.248E-13 0.540E+02 -.785E+01 0.000E+00 0.354E+01 0.153E-03 0.243E-12 0.163E-03 0.439E+02 0.124E-12 0.533E+02 -.467E+02 0.118E-13 -.609E+02 0.271E+01 0.000E+00 0.764E+01 0.419E-03 0.314E-13 0.332E-03 -.393E+02 0.666E-12 -.180E+03 0.403E+02 -.970E-14 0.187E+03 -.995E+00 0.000E+00 -.703E+01 -.579E-03 -.170E-12 -.215E-02 0.934E+02 -.921E-13 -.115E+03 -.100E+03 -.108E-13 0.120E+03 0.666E+01 0.000E+00 -.521E+01 0.500E-03 -.308E-13 -.751E-03 -.105E+03 0.743E-13 -.530E+02 0.113E+03 -.649E-14 0.493E+02 -.766E+01 0.000E+00 0.368E+01 -.141E-03 -.135E-12 -.109E-02 -.509E+02 0.218E+02 0.967E+02 0.560E+02 -.242E+02 -.929E+02 -.512E+01 0.236E+01 -.382E+01 -.416E-03 -.556E-03 0.191E-03 -.509E+02 -.218E+02 0.967E+02 0.560E+02 0.242E+02 -.929E+02 -.512E+01 -.236E+01 -.382E+01 -.416E-03 0.556E-03 0.191E-03 0.198E+02 0.489E+02 0.193E+03 -.219E+02 -.551E+02 -.197E+03 0.210E+01 0.611E+01 0.401E+01 -.311E-03 -.328E-03 0.307E-03 0.198E+02 -.489E+02 0.193E+03 -.219E+02 0.551E+02 -.197E+03 0.210E+01 -.611E+01 0.401E+01 -.311E-03 0.328E-03 0.307E-03 0.628E+02 -.187E+02 -.167E+03 -.695E+02 0.168E+02 0.171E+03 0.665E+01 0.185E+01 -.444E+01 0.275E-03 0.224E-04 -.122E-02 0.628E+02 0.187E+02 -.167E+03 -.695E+02 -.168E+02 0.171E+03 0.665E+01 -.185E+01 -.444E+01 0.275E-03 -.224E-04 -.122E-02 -.953E+01 -.459E+02 -.162E+03 0.153E+02 0.492E+02 0.166E+03 -.575E+01 -.336E+01 -.382E+01 -.285E-04 0.117E-03 -.161E-02 -.953E+01 0.459E+02 -.162E+03 0.153E+02 -.492E+02 0.166E+03 -.575E+01 0.336E+01 -.382E+01 -.285E-04 -.117E-03 -.161E-02 0.450E+02 0.161E+02 -.188E+03 -.497E+02 -.135E+02 0.194E+03 0.464E+01 -.265E+01 -.619E+01 -.484E-05 -.674E-04 -.802E-03 0.450E+02 -.161E+02 -.188E+03 -.497E+02 0.135E+02 0.194E+03 0.464E+01 0.265E+01 -.619E+01 -.484E-05 0.674E-04 -.802E-03 -.114E+02 0.502E+02 -.134E+03 0.170E+02 -.533E+02 0.137E+03 -.559E+01 0.317E+01 -.226E+01 -.361E-03 0.194E-03 0.611E-04 -.114E+02 -.502E+02 -.134E+03 0.170E+02 0.533E+02 0.137E+03 -.559E+01 -.317E+01 -.226E+01 -.361E-03 -.194E-03 0.611E-04 0.176E+02 0.694E+02 0.167E+03 -.189E+02 -.770E+02 -.169E+03 0.128E+01 0.756E+01 0.166E+01 0.293E-04 -.529E-03 0.440E-03 0.176E+02 -.694E+02 0.167E+03 -.189E+02 0.770E+02 -.169E+03 0.128E+01 -.756E+01 0.166E+01 0.293E-04 0.529E-03 0.440E-03 0.457E+02 -.372E+02 0.198E+03 -.502E+02 0.421E+02 -.203E+03 0.442E+01 -.489E+01 0.437E+01 0.363E-03 -.831E-03 0.352E-03 0.457E+02 0.372E+02 0.198E+03 -.502E+02 -.421E+02 -.203E+03 0.442E+01 0.489E+01 0.437E+01 0.363E-03 0.831E-03 0.352E-03 -.169E+02 -.354E-14 0.146E+03 0.197E+02 0.300E-12 -.153E+03 -.277E+01 0.000E+00 0.677E+01 0.378E-03 0.827E-13 0.397E-03 0.636E+02 0.173E-12 -.207E+03 -.713E+02 -.368E-15 0.211E+03 0.755E+01 0.000E+00 -.409E+01 -.346E-04 -.177E-12 -.160E-02 0.851E+02 -.956E-13 0.525E+02 -.934E+02 0.452E-13 -.531E+02 0.824E+01 0.000E+00 0.575E+00 0.842E-03 0.105E-12 0.533E-03 -.819E+02 0.142E-12 -.208E+03 0.884E+02 -.353E-14 0.214E+03 -.649E+01 0.000E+00 -.554E+01 0.437E-03 -.195E-12 -.419E-03 ----------------------------------------------------------------------------------------------- 0.660E+02 0.112E-09 0.132E+03 -.682E-12 -.305E-12 -.455E-12 -.660E+02 0.000E+00 -.132E+03 -.166E-01 -.613E-11 -.273E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.93655 8.02780 1.57714 0.004159 0.000000 -0.011524 4.45609 8.02780 4.09399 -0.001750 0.000000 0.000011 5.59107 13.19276 4.55496 -0.000747 0.004053 -0.001935 5.59107 2.86284 4.55496 -0.000747 -0.004053 -0.001935 0.03160 0.00000 4.20438 -0.002592 0.000000 0.000151 3.42055 0.00000 1.33954 -0.004396 0.000000 0.002774 2.87635 4.95588 2.18601 -0.002179 -0.003507 0.005224 2.87635 11.09972 2.18601 -0.002179 0.003507 0.005224 8.87904 12.18547 3.26381 0.005036 -0.032623 -0.013817 8.87904 3.87013 3.26381 0.005036 0.032623 -0.013817 1.39413 12.18583 7.97562 0.007753 -0.001351 -0.000333 1.39413 3.86977 7.97562 0.007753 0.001351 -0.000333 8.39466 0.00000 8.23357 0.028471 0.000000 0.002352 3.46664 8.02780 7.98765 -0.001517 0.000000 -0.020644 6.15331 11.80833 8.21191 0.007226 -0.022613 0.006409 6.15331 4.24727 8.21191 0.007226 0.022613 0.006409 8.52573 13.35772 6.15650 0.141757 -0.034745 -0.032113 8.52573 2.69788 6.15650 0.141757 0.034745 -0.032113 3.78647 10.75466 5.94925 0.027129 -0.057420 0.020560 3.78647 5.30094 5.94925 0.027129 0.057420 0.020560 8.52503 13.27929 9.89707 -0.002418 0.004420 0.191603 8.52503 2.77631 9.89707 -0.002418 -0.004420 0.191603 3.56151 10.76146 9.81868 -0.028626 -0.039186 0.081386 3.56151 5.29414 9.81868 -0.028626 0.039186 0.081386 1.37647 8.02780 2.79769 -0.000458 0.000000 -0.010494 7.54379 8.02780 4.89846 0.008391 0.000000 -0.003763 2.77250 14.11984 3.69272 -0.001772 -0.001658 -0.001021 2.77250 1.93576 3.69272 -0.001772 0.001658 -0.001021 6.45439 0.00000 1.99156 0.005420 0.000000 -0.005086 0.41691 0.00000 1.02333 -0.001157 0.000000 -0.000912 5.69451 5.70258 1.18164 -0.002740 0.006846 -0.008998 5.69451 10.35302 1.18164 -0.002740 -0.006846 -0.008998 4.74198 11.67497 6.59911 0.086584 0.057064 0.077803 4.74198 4.38063 6.59911 0.086584 -0.057064 0.077803 9.48639 12.28015 6.44088 -0.007232 0.019640 0.004080 9.48639 3.77545 6.44088 -0.007232 -0.019640 0.004080 7.18655 13.06115 6.66172 -0.090760 -0.003862 0.021770 7.18655 2.99445 6.66172 -0.090760 0.003862 0.021770 9.03331 14.68225 6.61189 -0.008523 0.000825 -0.007766 9.03331 1.37335 6.61189 -0.008523 -0.000825 -0.007766 3.97919 9.36287 6.41393 -0.018533 -0.005651 0.012195 3.97919 6.69273 6.41393 -0.018533 0.005651 0.012195 2.37726 11.21547 6.20253 -0.058393 0.000980 -0.020118 2.37726 4.84013 6.20253 -0.058393 -0.000980 -0.020118 8.41818 13.48582 4.62788 -0.025444 0.032018 0.031341 8.41818 2.56978 4.62788 -0.025444 -0.032018 0.031341 4.03640 10.77970 4.47135 -0.026408 -0.002940 -0.079323 4.03640 5.27590 4.47135 -0.026408 0.002940 -0.079323 1.50595 8.02780 7.10905 -0.029474 0.000000 0.011437 7.79473 10.50523 3.21392 0.083326 0.036575 0.005074 7.79473 5.55037 3.21392 0.083326 -0.036575 0.005074 2.08895 14.01852 7.10345 0.025352 0.006894 0.001785 2.08895 2.03708 7.10345 0.025352 -0.006894 0.001785 7.28707 10.14104 7.49219 0.005788 -0.012325 -0.017827 7.28707 5.91456 7.49219 0.005788 0.012325 -0.017827 0.80553 10.99460 4.01114 -0.040975 0.042596 -0.069767 0.80553 5.06100 4.01114 -0.040975 -0.042596 -0.069767 2.96418 11.99327 9.17214 -0.002373 0.023229 -0.023582 2.96418 4.06233 9.17214 -0.002373 -0.023229 -0.023582 7.74787 12.06474 9.43117 -0.010635 0.021863 -0.056142 7.74787 3.99086 9.43117 -0.010635 -0.021863 -0.056142 0.24401 13.24443 9.20062 -0.006102 -0.001602 -0.023098 0.24401 2.81117 9.20062 -0.006102 0.001602 -0.023098 7.77342 14.50691 9.38024 0.009387 -0.042341 0.003209 7.77342 1.54869 9.38024 0.009387 0.042341 0.003209 2.84448 9.56861 9.15262 0.010004 0.010469 0.011246 2.84448 6.48699 9.15262 0.010004 -0.010469 0.011246 4.99601 10.71004 9.41916 0.016833 0.022917 -0.020775 4.99601 5.34556 9.41916 0.016833 -0.022917 -0.020775 8.64958 13.31726 11.33335 -0.010132 0.025396 -0.120818 8.64958 2.73834 11.33335 -0.010132 -0.025396 -0.120818 3.36889 10.73628 11.24316 0.001221 -0.004269 -0.058355 3.36889 5.31932 11.24316 0.001221 0.004269 -0.058355 5.35547 8.02780 8.72433 -0.090906 0.000000 0.002583 6.51895 0.00000 7.33425 -0.025148 0.000000 0.000285 0.74858 0.00000 8.81576 -0.009120 0.000000 -0.032123 0.59459 2.95652 2.00653 -0.027360 0.040490 -0.008120 0.59459 13.09908 2.00653 -0.027360 -0.040490 -0.008120 5.28434 13.63805 8.73382 0.006281 0.000985 0.014555 5.28434 2.41755 8.73382 0.006281 -0.000985 0.014555 0.41657 10.38699 8.61271 0.015347 -0.009995 -0.001257 0.41657 5.66861 8.61271 0.015347 0.009995 -0.001257 7.29766 3.10963 2.05946 0.017091 0.000273 0.016858 7.29766 12.94597 2.05946 0.017091 -0.000273 0.016858 5.34893 0.00000 4.81101 0.037126 0.000000 0.005465 0.99490 0.00000 11.39929 0.088989 0.000000 -0.126461 1.28590 8.02780 6.16533 -0.009207 0.000000 0.014130 0.67163 8.02780 7.60856 0.017927 0.000000 -0.015333 6.95105 10.46213 2.66363 -0.054614 -0.008544 -0.019910 6.95105 5.59347 2.66363 -0.054614 0.008544 -0.019910 7.76121 9.78533 3.90366 -0.015746 -0.021823 0.013878 7.76121 6.27027 3.90366 -0.015746 0.021823 0.013878 2.40414 13.83474 6.19641 -0.011518 -0.000068 0.005387 2.40414 2.22086 6.19641 -0.011518 0.000068 0.005387 1.20130 14.44238 6.99641 -0.011310 0.006625 -0.001773 1.20130 1.61322 6.99641 -0.011310 -0.006625 -0.001773 8.24789 10.25860 7.67149 0.006962 -0.000389 0.005795 8.24789 5.79700 7.67149 0.006962 0.000389 0.005795 7.20566 9.68442 6.63394 0.013816 0.005478 0.014836 7.20566 6.37118 6.63394 0.013816 -0.005478 0.014836 0.79662 10.02267 3.85484 0.006967 -0.034518 0.005246 0.79662 6.03293 3.85484 0.006967 0.034518 0.005246 1.31470 11.14475 4.87185 0.026105 0.000384 0.059582 1.31470 4.91085 4.87185 0.026105 -0.000384 0.059582 5.46043 8.02780 9.68910 0.006902 0.000000 0.032561 6.24297 8.02780 8.34114 0.088361 0.000000 -0.052753 6.17581 0.00000 6.41586 -0.014100 0.000000 0.014398 0.90615 0.00000 9.81025 0.000940 0.000000 0.043479 5.74189 0.00000 7.91832 0.012720 0.000000 -0.028553 1.62322 0.00000 8.40020 -0.004223 0.000000 -0.004132 1.35364 2.59871 2.57346 0.027121 -0.017412 0.021084 1.35364 13.45689 2.57346 0.027121 0.017412 0.021084 0.32328 2.14666 1.49265 -0.007256 -0.019433 -0.010490 0.32328 13.90894 1.49265 -0.007256 0.019433 -0.010490 4.50778 13.42608 9.29410 -0.008625 -0.001331 -0.006037 4.50778 2.62952 9.29410 -0.008625 0.001331 -0.006037 6.01265 14.06806 9.25750 -0.006817 -0.004957 -0.011396 6.01265 1.98754 9.25750 -0.006817 0.004957 -0.011396 9.47885 10.69750 9.37223 -0.000471 0.007380 0.022209 9.47885 5.35810 9.37223 -0.000471 -0.007380 0.022209 1.24910 9.92457 8.96977 -0.003075 0.006762 -0.007569 1.24910 6.13103 8.96977 -0.003075 -0.006762 -0.007569 7.12123 2.16212 1.83499 -0.006338 -0.012448 -0.003852 7.12123 13.89348 1.83499 -0.006338 0.012448 -0.003852 6.73674 3.70239 1.50395 -0.013332 0.013806 -0.006246 6.73674 12.35321 1.50395 -0.013332 -0.013806 -0.006246 5.70240 0.00000 3.87602 -0.000941 0.000000 0.009718 0.15765 0.00000 11.88604 -0.152746 0.000000 0.085225 4.37614 0.00000 4.72150 -0.039111 0.000000 0.004053 1.71521 0.00000 12.04487 0.014174 0.000000 0.041804 ----------------------------------------------------------------------------------- total drift: -0.027577 0.000000 0.021161 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4629382781 eV energy without entropy= -680.4629382781 energy(sigma->0) = -680.46293828 d Force =-0.9363102E-03[-0.267E-02, 0.801E-03] d Energy =-0.9426745E-03 0.636E-05 d Force = 0.6568648E+01[ 0.661E+01, 0.653E+01] d Ewald = 0.6568631E+01 0.168E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1981067E-02 (-0.1550685E+00) number of electron 560.0000001 magnetization augmentation part 34.9615790 magnetization free energy = -0.670927292356E+03 energy without entropy= -0.670927292356E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3097576E-02 (-0.3528787E-02) number of electron 560.0000001 magnetization augmentation part 34.9619853 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9249 0.9249 free energy = -0.670930389932E+03 energy without entropy= -0.670930389932E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1957810E-03 (-0.8486093E-04) number of electron 560.0000001 magnetization augmentation part 34.9617529 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3465 1.0277 1.6653 free energy = -0.670930194151E+03 energy without entropy= -0.670930194151E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3069011E-04 (-0.7291714E-04) number of electron 560.0000001 magnetization augmentation part 34.9614548 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2645 1.9128 0.9404 0.9404 free energy = -0.670930163461E+03 energy without entropy= -0.670930163461E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.2467561E-05 (-0.1394899E-04) number of electron 560.0000001 magnetization augmentation part 34.9615088 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2846 2.2576 1.0187 1.0187 0.8435 free energy = -0.670930160993E+03 energy without entropy= -0.670930160993E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.3858644E-05 (-0.2569300E-05) number of electron 560.0000001 magnetization augmentation part 34.9615088 magnetization free energy = -0.670930164852E+03 energy without entropy= -0.670930164852E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1099 2 -39.8192 3 -39.5883 4 -39.5883 5 -39.9272 6 -40.5906 7 -40.5054 8 -40.5054 9 -44.2146 10 -44.2146 11 -42.3887 12 -42.3887 13 -42.3422 14 -42.3728 15 -42.3214 16 -42.3214 17 -99.0794 18 -99.0794 19 -98.7354 20 -98.7354 21 -97.1105 22 -97.1105 23 -97.1971 24 -97.1971 25 -98.1909 26 -98.3738 27 -98.1971 28 -98.1971 29 -98.1050 30 -97.5128 31 -98.1420 32 -98.1420 33 -78.2781 34 -78.2781 35 -78.5241 36 -78.5241 37 -78.5292 38 -78.5292 39 -78.6937 40 -78.6937 41 -78.2792 42 -78.2792 43 -78.4242 44 -78.4242 45 -78.9769 46 -78.9769 47 -78.2668 48 -78.2668 49 -79.3829 50 -80.3099 51 -80.3099 52 -78.9210 53 -78.9210 54 -79.0297 55 -79.0297 56 -80.0004 57 -80.0004 58 -77.0029 59 -77.0029 60 -76.8925 61 -76.8925 62 -76.8401 63 -76.8401 64 -77.0007 65 -77.0007 66 -77.1819 67 -77.1819 68 -76.9164 69 -76.9164 70 -76.1844 71 -76.1844 72 -76.2643 73 -76.2643 74 -78.5380 75 -78.6494 76 -77.9871 77 -80.2208 78 -80.2208 79 -78.1613 80 -78.1613 81 -78.5246 82 -78.5246 83 -80.3637 84 -80.3637 85 -79.5632 86 -77.9471 87 -43.4436 88 -43.2085 89 -43.3302 90 -43.3302 91 -43.5558 92 -43.5558 93 -42.7852 94 -42.7852 95 -42.4291 96 -42.4291 97 -42.4509 98 -42.4509 99 -42.9059 100 -42.9059 101 -43.6512 102 -43.6512 103 -42.6741 104 -42.6741 105 -42.3631 106 -42.5152 107 -42.3630 108 -40.8772 109 -42.5828 110 -42.2788 111 -43.2374 112 -43.2374 113 -43.4123 114 -43.4123 115 -41.7610 116 -41.7610 117 -41.4373 118 -41.4373 119 -42.1388 120 -42.1388 121 -41.3584 122 -41.3584 123 -43.6813 124 -43.6813 125 -43.7963 126 -43.7963 127 -42.8994 128 -41.7628 129 -43.4436 130 -42.0339 E-fermi : -2.6610 XC(G=0): -3.8722 alpha+bet : -3.0568 Fermi energy: -2.6610026354 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8107 2.00000 2 -33.3055 2.00000 3 -33.2277 2.00000 4 -33.2277 2.00000 5 -32.6432 2.00000 6 -32.5471 2.00000 7 -32.3312 2.00000 8 -32.3307 2.00000 9 -27.5113 2.00000 10 -27.5040 2.00000 11 -27.1182 2.00000 12 -27.1108 2.00000 13 -25.5532 2.00000 14 -25.5469 2.00000 15 -25.4488 2.00000 16 -25.4432 2.00000 17 -25.0047 2.00000 18 -25.0028 2.00000 19 -24.8018 2.00000 20 -24.7990 2.00000 21 -24.7655 2.00000 22 -24.7637 2.00000 23 -24.5247 2.00000 24 -24.5230 2.00000 25 -24.2373 2.00000 26 -24.1003 2.00000 27 -23.7449 2.00000 28 -23.7156 2.00000 29 -23.7036 2.00000 30 -23.6886 2.00000 31 -23.4056 2.00000 32 -23.3604 2.00000 33 -23.3453 2.00000 34 -23.3070 2.00000 35 -23.3030 2.00000 36 -23.2694 2.00000 37 -23.1992 2.00000 38 -23.1836 2.00000 39 -23.0859 2.00000 40 -23.0794 2.00000 41 -23.0269 2.00000 42 -22.9713 2.00000 43 -22.9160 2.00000 44 -22.9021 2.00000 45 -22.8583 2.00000 46 -22.7825 2.00000 47 -22.7782 2.00000 48 -22.7629 2.00000 49 -22.7593 2.00000 50 -22.4207 2.00000 51 -21.4809 2.00000 52 -21.4709 2.00000 53 -21.4023 2.00000 54 -21.3952 2.00000 55 -21.3494 2.00000 56 -21.3387 2.00000 57 -21.3215 2.00000 58 -21.3001 2.00000 59 -21.2739 2.00000 60 -21.2571 2.00000 61 -21.2318 2.00000 62 -21.2208 2.00000 63 -18.0085 2.00000 64 -17.8985 2.00000 65 -17.8298 2.00000 66 -17.7966 2.00000 67 -17.7812 2.00000 68 -17.6873 2.00000 69 -17.6727 2.00000 70 -17.3228 2.00000 71 -17.2519 2.00000 72 -17.1816 2.00000 73 -17.1606 2.00000 74 -16.8343 2.00000 75 -16.7891 2.00000 76 -16.7710 2.00000 77 -16.7449 2.00000 78 -16.7299 2.00000 79 -16.7212 2.00000 80 -16.6562 2.00000 81 -16.6546 2.00000 82 -16.5438 2.00000 83 -16.1697 2.00000 84 -16.1598 2.00000 85 -16.0832 2.00000 86 -16.0711 2.00000 87 -16.0477 2.00000 88 -16.0285 2.00000 89 -15.8929 2.00000 90 -15.8759 2.00000 91 -15.8544 2.00000 92 -15.8475 2.00000 93 -15.8347 2.00000 94 -15.8291 2.00000 95 -13.4731 2.00000 96 -13.3179 2.00000 97 -13.2085 2.00000 98 -13.1235 2.00000 99 -12.9941 2.00000 100 -12.8268 2.00000 101 -12.6679 2.00000 102 -12.5712 2.00000 103 -12.4202 2.00000 104 -12.3703 2.00000 105 -12.2484 2.00000 106 -12.2351 2.00000 107 -12.1744 2.00000 108 -12.0254 2.00000 109 -11.8488 2.00000 110 -11.8355 2.00000 111 -11.7315 2.00000 112 -11.6620 2.00000 113 -11.6562 2.00000 114 -11.6060 2.00000 115 -11.5456 2.00000 116 -11.3570 2.00000 117 -11.3234 2.00000 118 -11.1799 2.00000 119 -11.0945 2.00000 120 -11.0260 2.00000 121 -10.9623 2.00000 122 -10.9507 2.00000 123 -10.8875 2.00000 124 -10.8456 2.00000 125 -10.7558 2.00000 126 -10.7508 2.00000 127 -10.7024 2.00000 128 -10.6573 2.00000 129 -10.5984 2.00000 130 -10.5905 2.00000 131 -10.4977 2.00000 132 -10.4201 2.00000 133 -10.4059 2.00000 134 -10.2155 2.00000 135 -10.1758 2.00000 136 -10.1001 2.00000 137 -10.0854 2.00000 138 -10.0580 2.00000 139 -9.9665 2.00000 140 -9.9433 2.00000 141 -9.6975 2.00000 142 -9.6583 2.00000 143 -9.5279 2.00000 144 -9.4256 2.00000 145 -9.3673 2.00000 146 -9.3662 2.00000 147 -9.3540 2.00000 148 -9.2739 2.00000 149 -9.2312 2.00000 150 -8.9783 2.00000 151 -8.9632 2.00000 152 -8.8973 2.00000 153 -8.8831 2.00000 154 -8.6980 2.00000 155 -8.4065 2.00000 156 -8.3682 2.00000 157 -8.3517 2.00000 158 -8.3141 2.00000 159 -8.2234 2.00000 160 -8.1604 2.00000 161 -8.0434 2.00000 162 -8.0049 2.00000 163 -7.9689 2.00000 164 -7.8938 2.00000 165 -7.8886 2.00000 166 -7.8410 2.00000 167 -7.8091 2.00000 168 -7.7723 2.00000 169 -7.7381 2.00000 170 -7.6590 2.00000 171 -7.6541 2.00000 172 -7.5844 2.00000 173 -7.5073 2.00000 174 -7.4596 2.00000 175 -7.4531 2.00000 176 -7.3426 2.00000 177 -7.3366 2.00000 178 -7.2940 2.00000 179 -7.2912 2.00000 180 -7.2474 2.00000 181 -7.2231 2.00000 182 -7.2072 2.00000 183 -7.1792 2.00000 184 -7.1097 2.00000 185 -7.0806 2.00000 186 -7.0686 2.00000 187 -7.0000 2.00000 188 -6.9812 2.00000 189 -6.9313 2.00000 190 -6.9106 2.00000 191 -6.9093 2.00000 192 -6.8391 2.00000 193 -6.7648 2.00000 194 -6.7185 2.00000 195 -6.6963 2.00000 196 -6.6556 2.00000 197 -6.6238 2.00000 198 -6.5511 2.00000 199 -6.4424 2.00000 200 -6.4262 2.00000 201 -6.4222 2.00000 202 -6.3475 2.00000 203 -6.2400 2.00000 204 -6.2318 2.00000 205 -6.2104 2.00000 206 -6.1337 2.00000 207 -6.1249 2.00000 208 -6.0937 2.00000 209 -6.0824 2.00000 210 -6.0727 2.00000 211 -6.0540 2.00000 212 -6.0366 2.00000 213 -6.0302 2.00000 214 -6.0104 2.00000 215 -6.0102 2.00000 216 -5.9876 2.00000 217 -5.9633 2.00000 218 -5.9374 2.00000 219 -5.9306 2.00000 220 -5.8923 2.00000 221 -5.8879 2.00000 222 -5.8783 2.00000 223 -5.8288 2.00000 224 -5.8235 2.00000 225 -5.7949 2.00000 226 -5.7817 2.00000 227 -5.7738 2.00000 228 -5.7321 2.00000 229 -5.7138 2.00000 230 -5.6840 2.00000 231 -5.6554 2.00000 232 -5.6377 2.00000 233 -5.6311 2.00000 234 -5.5409 2.00000 235 -5.5097 2.00000 236 -5.4731 2.00000 237 -5.4009 2.00000 238 -5.3145 2.00000 239 -5.2880 2.00000 240 -5.2594 2.00000 241 -5.2049 2.00000 242 -5.1749 2.00000 243 -5.1529 2.00000 244 -5.1439 2.00000 245 -5.1311 2.00000 246 -5.0947 2.00000 247 -5.0894 2.00000 248 -5.0806 2.00000 249 -5.0566 2.00000 250 -5.0399 2.00000 251 -5.0212 2.00000 252 -5.0169 2.00000 253 -4.9898 2.00000 254 -4.9853 2.00000 255 -4.9650 2.00000 256 -4.9148 2.00000 257 -4.8756 2.00000 258 -4.8262 2.00000 259 -4.8101 2.00000 260 -4.7947 2.00000 261 -4.7865 2.00000 262 -4.7352 2.00000 263 -4.7295 2.00000 264 -4.7015 2.00000 265 -4.6788 2.00000 266 -4.5739 2.00000 267 -4.4695 2.00000 268 -4.3575 2.00000 269 -3.8905 2.00000 270 -3.7174 2.00000 271 -3.6129 2.00000 272 -3.4735 2.00000 273 -3.1274 2.00000 274 -3.0723 2.00000 275 -3.0718 2.00000 276 -3.0439 2.00000 277 -3.0269 2.00000 278 -2.9480 2.00000 279 -2.9172 2.00000 280 -2.9004 2.00000 281 -0.5695 0.00000 282 0.2143 0.00000 283 0.2513 0.00000 284 0.7010 0.00000 285 1.1220 0.00000 286 1.1673 0.00000 287 1.1952 0.00000 288 1.3507 0.00000 289 1.4591 0.00000 290 1.5534 0.00000 291 1.7147 0.00000 292 1.7541 0.00000 293 1.8109 0.00000 294 1.8520 0.00000 295 1.9667 0.00000 296 2.0359 0.00000 297 2.0796 0.00000 298 2.1784 0.00000 299 2.2317 0.00000 300 2.2469 0.00000 301 2.3375 0.00000 302 2.3794 0.00000 303 2.4346 0.00000 304 2.4663 0.00000 305 2.5707 0.00000 306 2.6344 0.00000 307 2.6966 0.00000 308 2.7775 0.00000 309 2.7932 0.00000 310 2.8029 0.00000 311 2.8489 0.00000 312 2.8634 0.00000 313 2.9027 0.00000 314 2.9649 0.00000 315 3.0459 0.00000 316 3.0545 0.00000 317 3.1332 0.00000 318 3.1599 0.00000 319 3.1737 0.00000 320 3.1954 0.00000 321 3.2831 0.00000 322 3.2862 0.00000 323 3.3354 0.00000 324 3.3776 0.00000 325 3.4171 0.00000 326 3.4246 0.00000 327 3.4985 0.00000 328 3.4991 0.00000 329 3.5585 0.00000 330 3.5594 0.00000 331 3.6122 0.00000 332 3.6636 0.00000 333 3.6655 0.00000 334 3.7112 0.00000 335 3.7265 0.00000 336 3.7495 0.00000 337 3.7867 0.00000 338 3.8235 0.00000 339 3.8701 0.00000 340 3.8875 0.00000 341 3.9282 0.00000 342 3.9309 0.00000 343 3.9937 0.00000 344 4.0118 0.00000 345 4.0276 0.00000 346 4.0495 0.00000 347 4.0510 0.00000 348 4.0880 0.00000 349 4.1160 0.00000 350 4.1282 0.00000 351 4.1784 0.00000 352 4.1806 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8107 2.00000 2 -33.3055 2.00000 3 -33.2277 2.00000 4 -33.2277 2.00000 5 -32.6432 2.00000 6 -32.5471 2.00000 7 -32.3312 2.00000 8 -32.3307 2.00000 9 -27.5112 2.00000 10 -27.5039 2.00000 11 -27.1184 2.00000 12 -27.1109 2.00000 13 -25.5524 2.00000 14 -25.5461 2.00000 15 -25.4496 2.00000 16 -25.4440 2.00000 17 -25.0048 2.00000 18 -25.0029 2.00000 19 -24.8018 2.00000 20 -24.7990 2.00000 21 -24.7656 2.00000 22 -24.7638 2.00000 23 -24.5243 2.00000 24 -24.5226 2.00000 25 -24.2373 2.00000 26 -24.1004 2.00000 27 -23.7441 2.00000 28 -23.7147 2.00000 29 -23.7061 2.00000 30 -23.6907 2.00000 31 -23.4050 2.00000 32 -23.3593 2.00000 33 -23.3433 2.00000 34 -23.3071 2.00000 35 -23.3017 2.00000 36 -23.2694 2.00000 37 -23.1994 2.00000 38 -23.1839 2.00000 39 -23.0834 2.00000 40 -23.0779 2.00000 41 -23.0268 2.00000 42 -22.9725 2.00000 43 -22.9187 2.00000 44 -22.9039 2.00000 45 -22.8582 2.00000 46 -22.7820 2.00000 47 -22.7778 2.00000 48 -22.7635 2.00000 49 -22.7601 2.00000 50 -22.4207 2.00000 51 -21.4777 2.00000 52 -21.4678 2.00000 53 -21.3890 2.00000 54 -21.3856 2.00000 55 -21.3556 2.00000 56 -21.3425 2.00000 57 -21.3309 2.00000 58 -21.3076 2.00000 59 -21.2750 2.00000 60 -21.2587 2.00000 61 -21.2318 2.00000 62 -21.2208 2.00000 63 -18.0121 2.00000 64 -17.8985 2.00000 65 -17.8300 2.00000 66 -17.7895 2.00000 67 -17.7816 2.00000 68 -17.6945 2.00000 69 -17.6828 2.00000 70 -17.3223 2.00000 71 -17.2515 2.00000 72 -17.1595 2.00000 73 -17.1501 2.00000 74 -16.8342 2.00000 75 -16.7888 2.00000 76 -16.7710 2.00000 77 -16.7442 2.00000 78 -16.7301 2.00000 79 -16.7228 2.00000 80 -16.6551 2.00000 81 -16.6540 2.00000 82 -16.5644 2.00000 83 -16.1687 2.00000 84 -16.1605 2.00000 85 -16.0834 2.00000 86 -16.0726 2.00000 87 -16.0483 2.00000 88 -16.0284 2.00000 89 -15.8921 2.00000 90 -15.8763 2.00000 91 -15.8543 2.00000 92 -15.8456 2.00000 93 -15.8353 2.00000 94 -15.8292 2.00000 95 -13.4258 2.00000 96 -13.2696 2.00000 97 -13.1982 2.00000 98 -13.1250 2.00000 99 -13.0550 2.00000 100 -12.9077 2.00000 101 -12.6644 2.00000 102 -12.5710 2.00000 103 -12.4170 2.00000 104 -12.3681 2.00000 105 -12.2489 2.00000 106 -12.2346 2.00000 107 -12.1751 2.00000 108 -12.0234 2.00000 109 -11.8698 2.00000 110 -11.8658 2.00000 111 -11.7507 2.00000 112 -11.6574 2.00000 113 -11.6240 2.00000 114 -11.5305 2.00000 115 -11.5295 2.00000 116 -11.3498 2.00000 117 -11.3312 2.00000 118 -11.2049 2.00000 119 -11.1039 2.00000 120 -11.0646 2.00000 121 -10.9305 2.00000 122 -10.9007 2.00000 123 -10.8896 2.00000 124 -10.8446 2.00000 125 -10.8010 2.00000 126 -10.8001 2.00000 127 -10.7444 2.00000 128 -10.6610 2.00000 129 -10.5867 2.00000 130 -10.5710 2.00000 131 -10.4412 2.00000 132 -10.4343 2.00000 133 -10.3802 2.00000 134 -10.1811 2.00000 135 -10.1695 2.00000 136 -10.0931 2.00000 137 -10.0920 2.00000 138 -10.0614 2.00000 139 -9.9801 2.00000 140 -9.9384 2.00000 141 -9.7171 2.00000 142 -9.6807 2.00000 143 -9.5387 2.00000 144 -9.4296 2.00000 145 -9.4065 2.00000 146 -9.3592 2.00000 147 -9.3057 2.00000 148 -9.2688 2.00000 149 -9.1224 2.00000 150 -9.0376 2.00000 151 -8.9666 2.00000 152 -8.9379 2.00000 153 -8.8831 2.00000 154 -8.6719 2.00000 155 -8.4521 2.00000 156 -8.4029 2.00000 157 -8.3764 2.00000 158 -8.2906 2.00000 159 -8.2166 2.00000 160 -8.1556 2.00000 161 -7.9920 2.00000 162 -7.9828 2.00000 163 -7.9564 2.00000 164 -7.9457 2.00000 165 -7.9164 2.00000 166 -7.8425 2.00000 167 -7.7753 2.00000 168 -7.7657 2.00000 169 -7.7324 2.00000 170 -7.6434 2.00000 171 -7.6332 2.00000 172 -7.5726 2.00000 173 -7.5061 2.00000 174 -7.4868 2.00000 175 -7.4787 2.00000 176 -7.4179 2.00000 177 -7.4005 2.00000 178 -7.2892 2.00000 179 -7.2341 2.00000 180 -7.2128 2.00000 181 -7.1800 2.00000 182 -7.1664 2.00000 183 -7.1240 2.00000 184 -7.0846 2.00000 185 -7.0682 2.00000 186 -7.0475 2.00000 187 -7.0267 2.00000 188 -6.9444 2.00000 189 -6.9422 2.00000 190 -6.9043 2.00000 191 -6.9023 2.00000 192 -6.8210 2.00000 193 -6.8186 2.00000 194 -6.7297 2.00000 195 -6.7256 2.00000 196 -6.7032 2.00000 197 -6.6656 2.00000 198 -6.5470 2.00000 199 -6.4564 2.00000 200 -6.3984 2.00000 201 -6.3462 2.00000 202 -6.3151 2.00000 203 -6.2747 2.00000 204 -6.2302 2.00000 205 -6.1991 2.00000 206 -6.1524 2.00000 207 -6.1171 2.00000 208 -6.0964 2.00000 209 -6.0632 2.00000 210 -6.0448 2.00000 211 -6.0436 2.00000 212 -6.0410 2.00000 213 -6.0274 2.00000 214 -6.0130 2.00000 215 -5.9980 2.00000 216 -5.9906 2.00000 217 -5.9763 2.00000 218 -5.9719 2.00000 219 -5.9453 2.00000 220 -5.9165 2.00000 221 -5.8747 2.00000 222 -5.8629 2.00000 223 -5.8574 2.00000 224 -5.8232 2.00000 225 -5.7972 2.00000 226 -5.7758 2.00000 227 -5.7705 2.00000 228 -5.7644 2.00000 229 -5.7311 2.00000 230 -5.6936 2.00000 231 -5.6771 2.00000 232 -5.6383 2.00000 233 -5.6051 2.00000 234 -5.5035 2.00000 235 -5.4769 2.00000 236 -5.4689 2.00000 237 -5.3861 2.00000 238 -5.3373 2.00000 239 -5.2799 2.00000 240 -5.2735 2.00000 241 -5.1821 2.00000 242 -5.1704 2.00000 243 -5.1689 2.00000 244 -5.1562 2.00000 245 -5.1559 2.00000 246 -5.1146 2.00000 247 -5.1110 2.00000 248 -5.1017 2.00000 249 -5.0811 2.00000 250 -5.0487 2.00000 251 -5.0374 2.00000 252 -5.0149 2.00000 253 -5.0063 2.00000 254 -4.9631 2.00000 255 -4.9071 2.00000 256 -4.9038 2.00000 257 -4.8820 2.00000 258 -4.8744 2.00000 259 -4.8165 2.00000 260 -4.8047 2.00000 261 -4.7848 2.00000 262 -4.7519 2.00000 263 -4.7342 2.00000 264 -4.7021 2.00000 265 -4.6859 2.00000 266 -4.5716 2.00000 267 -4.4691 2.00000 268 -4.3600 2.00000 269 -3.8347 2.00000 270 -3.6679 2.00000 271 -3.6615 2.00000 272 -3.5229 2.00000 273 -3.1306 2.00000 274 -3.0795 2.00000 275 -3.0678 2.00000 276 -3.0503 2.00000 277 -3.0007 2.00000 278 -2.9350 2.00000 279 -2.9337 2.00000 280 -2.9135 2.00000 281 -0.0787 0.00000 282 -0.0439 0.00000 283 0.5409 0.00000 284 0.7111 0.00000 285 0.7401 0.00000 286 0.8982 0.00000 287 0.9359 0.00000 288 1.2215 0.00000 289 1.6069 0.00000 290 1.7075 0.00000 291 1.7191 0.00000 292 1.7711 0.00000 293 1.8567 0.00000 294 1.8801 0.00000 295 1.9629 0.00000 296 2.0760 0.00000 297 2.1102 0.00000 298 2.1413 0.00000 299 2.2193 0.00000 300 2.3426 0.00000 301 2.3725 0.00000 302 2.4215 0.00000 303 2.5075 0.00000 304 2.5426 0.00000 305 2.5878 0.00000 306 2.6358 0.00000 307 2.6814 0.00000 308 2.6815 0.00000 309 2.7631 0.00000 310 2.7910 0.00000 311 2.8300 0.00000 312 2.8929 0.00000 313 2.9114 0.00000 314 2.9932 0.00000 315 3.0246 0.00000 316 3.0970 0.00000 317 3.1630 0.00000 318 3.1661 0.00000 319 3.2163 0.00000 320 3.2194 0.00000 321 3.2384 0.00000 322 3.2669 0.00000 323 3.2687 0.00000 324 3.3516 0.00000 325 3.3795 0.00000 326 3.4119 0.00000 327 3.4450 0.00000 328 3.4683 0.00000 329 3.5340 0.00000 330 3.5753 0.00000 331 3.6086 0.00000 332 3.6465 0.00000 333 3.6718 0.00000 334 3.7239 0.00000 335 3.7495 0.00000 336 3.7505 0.00000 337 3.7672 0.00000 338 3.8014 0.00000 339 3.8043 0.00000 340 3.8087 0.00000 341 3.8680 0.00000 342 3.9046 0.00000 343 3.9141 0.00000 344 3.9228 0.00000 345 3.9687 0.00000 346 4.0455 0.00000 347 4.0535 0.00000 348 4.0835 0.00000 349 4.1099 0.00000 350 4.1180 0.00000 351 4.1617 0.00000 352 4.1713 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.097 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.097 -1.334 0.000 0.003 -0.002 0.000 0.003 -0.002 0.000 0.000 -18.265 -0.000 0.000 -17.966 -0.000 0.000 0.001 0.003 -0.000 -18.270 0.007 -0.000 -17.970 0.007 -0.001 -0.002 0.000 0.007 -18.263 0.000 0.007 -17.963 0.000 0.000 -17.966 -0.000 0.000 -17.664 -0.000 0.000 0.001 0.003 -0.000 -17.970 0.007 -0.000 -17.668 0.006 -0.001 -0.002 0.000 0.007 -17.963 0.000 0.006 -17.661 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.000 -0.000 0.002 0.000 0.000 0.002 0.000 0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.006 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.046 -0.021 0.000 -0.047 0.022 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.197 0.000 -0.226 0.093 0.000 0.192 -0.079 0.000 0.000 -0.008 0.007 0.001 0.000 0.000 3.142 0.000 0.000 -1.132 0.000 0.000 0.057 -0.037 0.000 0.000 0.000 0.046 -0.226 0.000 2.639 0.361 0.000 -0.689 -0.290 0.000 0.000 -0.042 0.007 0.007 -0.021 0.093 0.000 0.361 3.155 0.000 -0.290 -1.125 0.000 0.000 -0.014 -0.025 -0.026 0.000 0.000 -1.132 0.000 0.000 1.132 0.000 0.000 -0.049 0.030 0.000 0.000 0.000 -0.047 0.192 0.000 -0.689 -0.290 0.000 0.747 0.221 0.000 0.000 0.033 -0.005 -0.006 0.022 -0.079 0.000 -0.290 -1.125 0.000 0.221 1.106 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.057 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.037 0.000 0.000 0.030 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.042 -0.014 0.000 0.033 0.012 0.000 0.000 0.005 -0.001 -0.000 -0.004 0.007 0.000 0.007 -0.025 0.000 -0.005 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.007 -0.026 0.000 -0.006 0.025 0.000 0.000 -0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130478 Edisp (eV): -9.53381 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127560.43061126830.77744************ -0.00000 0.00000 701.96557 Hartree136558.78622136522.58990************ -0.00000 -0.00000 438.49095 E(xc) -2505.60329 -2509.46458 -2506.64870 0.00000 0.00000 2.12403 Local ************************254962.23265 0.00000 0.00000 -1092.26028 n-local -683.10559 -691.85852 -680.92960 -0.00000 -0.00000 -2.91744 augment 154.30361 169.99528 156.12987 0.00000 0.00000 -2.55388 Kinetic 10154.05962 10373.96711 10181.51344 0.00000 -0.00000 -45.24219 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.69347 -11.23728 -8.36578 -0.00000 -0.00000 0.42334 ------------------------------------------------------------------------------------- Total -4.86721 -5.86759 -3.49153 0.00000 0.00000 0.03011 in kB -2.02335 -2.43921 -1.45146 0.00000 0.00000 0.01252 external pressure = -1.97 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.610E+02 -.380E-11 0.133E+04 0.604E+02 0.340E-13 -.133E+04 0.600E+00 0.000E+00 -.134E+01 -.128E-02 -.907E-12 0.167E-02 -.489E+02 0.287E-11 0.871E+03 0.484E+02 0.137E-13 -.868E+03 0.464E+00 0.000E+00 -.321E+01 -.119E-02 -.699E-12 0.533E-03 0.875E+02 -.650E+02 0.674E+03 -.877E+02 0.646E+02 -.671E+03 0.135E+00 0.374E+00 -.244E+01 -.274E-02 -.444E-02 -.354E-02 0.875E+02 0.650E+02 0.674E+03 -.877E+02 -.646E+02 -.671E+03 0.135E+00 -.374E+00 -.244E+01 -.274E-02 0.444E-02 -.354E-02 -.856E+02 -.113E-11 0.774E+03 0.852E+02 -.132E-14 -.773E+03 0.352E+00 0.000E+00 -.612E+00 0.413E-02 0.216E-12 -.302E-02 -.593E+02 -.118E-11 0.135E+04 0.580E+02 0.204E-13 -.134E+04 0.128E+01 0.000E+00 -.253E+01 -.825E-03 -.782E-12 -.103E-02 -.485E+01 -.464E+02 0.135E+04 0.599E+01 0.468E+02 -.135E+04 -.105E+01 -.414E+00 -.305E+01 0.164E-02 0.235E-02 0.249E-02 -.485E+01 0.464E+02 0.135E+04 0.599E+01 -.468E+02 -.135E+04 -.105E+01 0.414E+00 -.305E+01 0.164E-02 -.235E-02 0.249E-02 -.559E+01 0.214E+02 0.231E+03 0.526E+01 -.207E+02 -.230E+03 0.338E+00 -.661E+00 -.111E+01 0.327E-03 -.844E-03 -.382E-03 -.559E+01 -.214E+02 0.231E+03 0.526E+01 0.207E+02 -.230E+03 0.338E+00 0.661E+00 -.111E+01 0.327E-03 0.844E-03 -.382E-03 -.134E+02 0.648E+01 -.130E+03 0.134E+02 -.588E+01 0.132E+03 0.631E-01 -.601E+00 -.193E+01 0.215E-03 -.389E-03 -.199E-03 -.134E+02 -.648E+01 -.130E+03 0.134E+02 0.588E+01 0.132E+03 0.631E-01 0.601E+00 -.193E+01 0.215E-03 0.389E-03 -.199E-03 0.105E+02 -.128E-13 -.153E+03 -.109E+02 -.135E-13 0.154E+03 0.340E+00 0.000E+00 -.148E+01 0.356E-03 0.382E-14 0.940E-03 0.493E+01 -.365E-13 -.137E+03 -.467E+01 -.360E-15 0.138E+03 -.268E+00 0.000E+00 -.128E+01 0.138E-03 -.225E-12 -.827E-03 -.591E+00 0.182E+02 -.152E+03 0.308E+00 -.181E+02 0.154E+03 0.278E+00 -.735E-01 -.186E+01 -.223E-03 -.785E-03 0.189E-03 -.591E+00 -.182E+02 -.152E+03 0.308E+00 0.181E+02 0.154E+03 0.278E+00 0.735E-01 -.186E+01 -.223E-03 0.785E-03 0.189E-03 0.547E+01 0.264E+02 0.789E+02 -.569E+01 -.285E+02 -.748E+02 0.291E+00 0.204E+01 -.416E+01 0.157E-02 -.229E-02 -.374E-03 0.547E+01 -.264E+02 0.789E+02 -.569E+01 0.285E+02 -.748E+02 0.291E+00 -.204E+01 -.416E+01 0.157E-02 0.229E-02 -.374E-03 -.165E+01 0.132E+02 0.107E+03 0.302E+01 -.138E+02 -.106E+03 -.134E+01 0.529E+00 -.538E+00 -.214E-02 -.445E-02 -.414E-02 -.165E+01 -.132E+02 0.107E+03 0.302E+01 0.138E+02 -.106E+03 -.134E+01 -.529E+00 -.538E+00 -.214E-02 0.445E-02 -.414E-02 0.219E+02 0.424E+02 -.860E+03 -.202E+02 -.430E+02 0.866E+03 -.177E+01 0.553E+00 -.683E+01 0.675E-03 0.152E-02 0.494E-02 0.219E+02 -.424E+02 -.860E+03 -.202E+02 0.430E+02 0.866E+03 -.177E+01 -.553E+00 -.683E+01 0.675E-03 -.152E-02 0.494E-02 -.696E+01 0.156E+02 -.847E+03 0.776E+01 -.142E+02 0.854E+03 -.854E+00 -.135E+01 -.765E+01 0.790E-03 -.935E-03 0.443E-03 -.696E+01 -.156E+02 -.847E+03 0.776E+01 0.142E+02 0.854E+03 -.854E+00 0.135E+01 -.765E+01 0.790E-03 0.935E-03 0.443E-03 0.128E+02 0.353E-11 0.864E+03 -.127E+02 0.985E-14 -.864E+03 -.168E+00 0.000E+00 0.112E+00 0.356E-03 -.286E-12 0.161E-02 -.669E+02 -.901E-11 0.288E+03 0.670E+02 0.129E-13 -.287E+03 -.158E+00 0.000E+00 -.795E+00 -.143E-02 -.501E-12 -.135E-02 -.480E+02 -.545E+02 0.622E+03 0.485E+02 0.547E+02 -.621E+03 -.337E+00 -.245E+00 -.694E+00 0.995E-03 -.193E-02 -.125E-02 -.480E+02 0.545E+02 0.622E+03 0.485E+02 -.547E+02 -.621E+03 -.337E+00 0.245E+00 -.694E+00 0.995E-03 0.193E-02 -.125E-02 0.132E+02 -.239E-11 0.100E+04 -.127E+02 -.169E-13 -.100E+04 -.594E+00 0.000E+00 0.554E+00 -.702E-04 0.387E-14 -.298E-02 0.274E+02 0.196E-11 0.110E+04 -.279E+02 -.209E-13 -.110E+04 0.560E+00 0.000E+00 0.618E+00 0.102E-02 0.152E-12 -.166E-02 0.479E+02 -.346E+02 0.110E+04 -.484E+02 0.349E+02 -.110E+04 0.524E+00 -.386E+00 0.102E+01 -.164E-02 0.117E-02 0.149E-02 0.479E+02 0.346E+02 0.110E+04 -.484E+02 -.349E+02 -.110E+04 0.524E+00 0.386E+00 0.102E+01 -.164E-02 -.117E-02 0.149E-02 -.140E+03 -.144E+03 -.144E+03 0.166E+03 0.174E+03 0.162E+03 -.255E+02 -.292E+02 -.181E+02 -.214E-02 0.837E-03 0.151E-02 -.140E+03 0.144E+03 -.144E+03 0.166E+03 -.174E+03 0.162E+03 -.255E+02 0.292E+02 -.181E+02 -.214E-02 -.837E-03 0.151E-02 -.128E+03 0.247E+03 -.280E+02 0.155E+03 -.282E+03 0.338E+02 -.270E+02 0.360E+02 -.583E+01 0.165E-02 -.292E-02 -.164E-02 -.128E+03 -.247E+03 -.280E+02 0.155E+03 0.282E+03 0.338E+02 -.270E+02 -.360E+02 -.583E+01 0.165E-02 0.292E-02 -.164E-02 0.236E+03 0.622E+02 -.131E+03 -.278E+03 -.687E+02 0.147E+03 0.426E+02 0.655E+01 -.161E+02 -.144E-02 0.161E-03 -.400E-03 0.236E+03 -.622E+02 -.131E+03 -.278E+03 0.687E+02 0.147E+03 0.426E+02 -.655E+01 -.161E+02 -.144E-02 -.161E-03 -.400E-03 -.908E+02 -.199E+03 -.854E+02 0.105E+03 0.237E+03 0.970E+02 -.142E+02 -.380E+02 -.117E+02 0.242E-02 -.497E-03 -.116E-02 -.908E+02 0.199E+03 -.854E+02 0.105E+03 -.237E+03 0.970E+02 -.142E+02 0.380E+02 -.117E+02 0.242E-02 0.497E-03 -.116E-02 -.625E+02 0.216E+03 -.652E+02 0.705E+02 -.256E+03 0.769E+02 -.801E+01 0.399E+02 -.117E+02 0.141E-02 -.614E-03 0.553E-03 -.625E+02 -.216E+03 -.652E+02 0.705E+02 0.256E+03 0.769E+02 -.801E+01 -.399E+02 -.117E+02 0.141E-02 0.614E-03 0.553E-03 0.203E+03 -.338E+02 0.999E+01 -.241E+03 0.454E+02 -.288E+01 0.376E+02 -.116E+02 -.715E+01 -.589E-03 -.508E-02 -.776E-03 0.203E+03 0.338E+02 0.999E+01 -.241E+03 -.454E+02 -.288E+01 0.376E+02 0.116E+02 -.715E+01 -.589E-03 0.508E-02 -.776E-03 0.155E+02 -.199E+02 0.611E+03 -.208E+02 0.304E+02 -.644E+03 0.529E+01 -.105E+02 0.328E+02 -.712E-03 0.593E-03 -.811E-03 0.155E+02 0.199E+02 0.611E+03 -.208E+02 -.304E+02 -.644E+03 0.529E+01 0.105E+02 0.328E+02 -.712E-03 -.593E-03 -.811E-03 -.673E+02 0.184E+02 0.653E+03 0.753E+02 -.174E+02 -.694E+03 -.799E+01 -.979E+00 0.413E+02 -.154E-02 -.381E-02 -.151E-02 -.673E+02 -.184E+02 0.653E+03 0.753E+02 0.174E+02 -.694E+03 -.799E+01 0.979E+00 0.413E+02 -.154E-02 0.381E-02 -.151E-02 0.130E+03 -.432E-12 -.165E+03 -.943E+02 0.319E-13 0.181E+03 -.362E+02 0.000E+00 -.160E+02 0.412E-02 -.660E-12 -.656E-02 -.372E+02 0.451E+02 0.627E+03 0.592E+02 -.274E+02 -.632E+03 -.220E+02 -.178E+02 0.542E+01 -.649E-04 0.132E-02 0.231E-02 -.372E+02 -.451E+02 0.627E+03 0.592E+02 0.274E+02 -.632E+03 -.220E+02 0.178E+02 0.542E+01 -.649E-04 -.132E-02 0.231E-02 -.187E+03 -.113E+03 -.222E+03 0.208E+03 0.110E+03 0.258E+03 -.219E+02 0.280E+01 -.368E+02 0.223E-02 -.321E-02 -.218E-02 -.187E+03 0.113E+03 -.222E+03 0.208E+03 -.110E+03 0.258E+03 -.219E+02 -.280E+01 -.368E+02 0.223E-02 0.321E-02 -.218E-02 -.228E+02 0.156E+03 -.303E+03 -.540E+01 -.148E+03 0.329E+03 0.283E+02 -.796E+01 -.258E+02 -.447E-02 -.125E-02 -.580E-02 -.228E+02 -.156E+03 -.303E+03 -.540E+01 0.148E+03 0.329E+03 0.283E+02 0.796E+01 -.258E+02 -.447E-02 0.125E-02 -.580E-02 0.480E+02 0.672E+02 0.541E+03 -.580E+02 -.423E+02 -.557E+03 0.998E+01 -.249E+02 0.160E+02 0.748E-03 -.335E-03 -.123E-02 0.480E+02 -.672E+02 0.541E+03 -.580E+02 0.423E+02 -.557E+03 0.998E+01 0.249E+02 0.160E+02 0.748E-03 0.335E-03 -.123E-02 0.732E+02 -.250E+03 -.649E+03 -.836E+02 0.285E+03 0.638E+03 0.104E+02 -.346E+02 0.116E+02 -.277E-02 -.940E-03 0.297E-02 0.732E+02 0.250E+03 -.649E+03 -.836E+02 -.285E+03 0.638E+03 0.104E+02 0.346E+02 0.116E+02 -.277E-02 0.940E-03 0.297E-02 0.133E+03 0.287E+03 -.749E+03 -.149E+03 -.321E+03 0.743E+03 0.162E+02 0.335E+02 0.608E+01 -.854E-03 0.689E-03 -.683E-03 0.133E+03 -.287E+03 -.749E+03 -.149E+03 0.321E+03 0.743E+03 0.162E+02 -.335E+02 0.608E+01 -.854E-03 -.689E-03 -.683E-03 -.261E+03 0.207E+02 -.652E+03 0.297E+03 -.156E+02 0.639E+03 -.362E+02 -.517E+01 0.136E+02 -.107E-02 0.460E-03 -.925E-03 -.261E+03 -.207E+02 -.652E+03 0.297E+03 0.156E+02 0.639E+03 -.362E+02 0.517E+01 0.136E+02 -.107E-02 -.460E-03 -.925E-03 0.183E+03 -.197E+03 -.724E+03 -.204E+03 0.225E+03 0.716E+03 0.208E+02 -.279E+02 0.818E+01 0.173E-02 -.233E-02 0.302E-02 0.183E+03 0.197E+03 -.724E+03 -.204E+03 -.225E+03 0.716E+03 0.208E+02 0.279E+02 0.818E+01 0.173E-02 0.233E-02 0.302E-02 0.134E+03 0.221E+03 -.661E+03 -.151E+03 -.247E+03 0.650E+03 0.171E+02 0.264E+02 0.111E+02 -.145E-03 -.241E-03 -.498E-04 0.134E+03 -.221E+03 -.661E+03 -.151E+03 0.247E+03 0.650E+03 0.171E+02 -.264E+02 0.111E+02 -.145E-03 0.241E-03 -.498E-04 -.280E+03 0.536E+02 -.748E+03 0.320E+03 -.610E+02 0.742E+03 -.400E+02 0.745E+01 0.516E+01 -.906E-03 -.524E-03 0.543E-03 -.280E+03 -.536E+02 -.748E+03 0.320E+03 0.610E+02 0.742E+03 -.400E+02 -.745E+01 0.516E+01 -.906E-03 0.524E-03 0.543E-03 -.787E+00 0.479E+02 -.125E+04 0.541E+01 -.470E+02 0.131E+04 -.463E+01 -.977E+00 -.531E+02 0.822E-04 0.189E-03 0.353E-02 -.787E+00 -.479E+02 -.125E+04 0.541E+01 0.470E+02 0.131E+04 -.463E+01 0.977E+00 -.531E+02 0.822E-04 -.189E-03 0.353E-02 0.326E+02 0.208E+02 -.125E+04 -.398E+02 -.218E+02 0.130E+04 0.714E+01 0.954E+00 -.536E+02 -.434E-03 -.170E-02 0.246E-02 0.326E+02 -.208E+02 -.125E+04 -.398E+02 0.218E+02 0.130E+04 0.714E+01 -.954E+00 -.536E+02 -.434E-03 0.170E-02 0.246E-02 -.129E+03 0.155E-11 -.599E+03 0.979E+02 0.191E-13 0.581E+03 0.312E+02 0.000E+00 0.185E+02 -.283E-02 -.598E-12 0.710E-02 0.139E+03 0.259E-11 -.260E+03 -.104E+03 -.229E-13 0.269E+03 -.354E+02 0.000E+00 -.864E+01 -.440E-03 -.264E-12 0.160E-03 -.144E+03 0.132E-11 -.570E+03 0.113E+03 0.128E-14 0.559E+03 0.308E+02 0.000E+00 0.105E+02 0.203E-02 0.450E-13 0.280E-02 -.227E+01 -.660E+02 0.901E+03 -.602E+01 0.984E+02 -.907E+03 0.830E+01 -.324E+02 0.560E+01 0.119E-02 0.173E-02 -.741E-03 -.227E+01 0.660E+02 0.901E+03 -.602E+01 -.984E+02 -.907E+03 0.830E+01 0.324E+02 0.560E+01 0.119E-02 -.173E-02 -.741E-03 0.124E+03 -.128E+03 -.573E+03 -.124E+03 0.127E+03 0.534E+03 -.503E+00 0.800E+00 0.384E+02 -.141E-02 -.578E-03 0.498E-02 0.124E+03 0.128E+03 -.573E+03 -.124E+03 -.127E+03 0.534E+03 -.503E+00 -.800E+00 0.384E+02 -.141E-02 0.578E-03 0.498E-02 0.101E+03 0.168E+03 -.539E+03 -.108E+03 -.169E+03 0.504E+03 0.712E+01 0.119E+01 0.356E+02 -.337E-03 -.941E-03 -.270E-02 0.101E+03 -.168E+03 -.539E+03 -.108E+03 0.169E+03 0.504E+03 0.712E+01 -.119E+01 0.356E+02 -.337E-03 0.941E-03 -.270E-02 0.139E+02 0.460E+01 0.866E+03 0.718E+01 0.515E+01 -.842E+03 -.210E+02 -.974E+01 -.238E+02 0.687E-03 -.139E-03 -.206E-02 0.139E+02 -.460E+01 0.866E+03 0.718E+01 -.515E+01 -.842E+03 -.210E+02 0.974E+01 -.238E+02 0.687E-03 0.139E-03 -.206E-02 0.622E+02 -.807E-12 0.276E+03 -.392E+02 0.267E-14 -.244E+03 -.230E+02 0.000E+00 -.322E+02 0.172E-02 -.352E-12 -.227E-02 -.133E+03 -.991E-13 -.943E+03 0.137E+03 0.442E-14 0.903E+03 -.355E+01 0.000E+00 0.399E+02 0.139E-01 0.634E-12 0.140E-02 0.409E+02 0.489E-12 0.885E+02 -.427E+02 0.817E-15 -.968E+02 0.173E+01 0.000E+00 0.831E+01 0.387E-03 -.924E-13 -.324E-03 0.907E+02 0.717E-12 -.898E+02 -.979E+02 0.226E-14 0.943E+02 0.716E+01 0.000E+00 -.454E+01 0.855E-04 -.768E-13 -.418E-03 0.534E+02 0.102E+02 0.150E+03 -.592E+02 -.104E+02 -.154E+03 0.578E+01 0.180E+00 0.381E+01 -.412E-03 -.260E-03 -.461E-04 0.534E+02 -.102E+02 0.150E+03 -.592E+02 0.104E+02 -.154E+03 0.578E+01 -.180E+00 0.381E+01 -.412E-03 0.260E-03 -.461E-04 -.167E+01 0.535E+02 0.307E+02 0.150E+01 -.588E+02 -.255E+02 0.135E+00 0.528E+01 -.519E+01 -.988E-04 -.316E-03 0.173E-03 -.167E+01 -.535E+02 0.307E+02 0.150E+01 0.588E+02 -.255E+02 0.135E+00 -.528E+01 -.519E+01 -.988E-04 0.316E-03 0.173E-03 -.427E+02 -.747E+01 0.730E+02 0.456E+02 0.589E+01 -.806E+02 -.286E+01 0.162E+01 0.754E+01 0.431E-04 -.312E-03 -.203E-03 -.427E+02 0.747E+01 0.730E+02 0.456E+02 -.589E+01 -.806E+02 -.286E+01 -.162E+01 0.754E+01 0.431E-04 0.312E-03 -.203E-03 0.200E+02 -.448E+02 -.176E+02 -.270E+02 0.482E+02 0.170E+02 0.704E+01 -.341E+01 0.563E+00 0.256E-03 -.153E-03 -.672E-04 0.200E+02 0.448E+02 -.176E+02 -.270E+02 -.482E+02 0.170E+02 0.704E+01 0.341E+01 0.563E+00 0.256E-03 0.153E-03 -.672E-04 -.649E+02 0.267E+02 -.636E+02 0.727E+02 -.257E+02 0.653E+02 -.785E+01 -.108E+01 -.167E+01 0.148E-03 -.197E-03 -.347E-03 -.649E+02 -.267E+02 -.636E+02 0.727E+02 0.257E+02 0.653E+02 -.785E+01 0.108E+01 -.167E+01 0.148E-03 0.197E-03 -.347E-03 -.387E+01 0.524E+02 0.521E+02 0.302E+01 -.563E+02 -.593E+02 0.894E+00 0.393E+01 0.722E+01 -.210E-03 -.174E-03 -.407E-03 -.387E+01 -.524E+02 0.521E+02 0.302E+01 0.563E+02 -.593E+02 0.894E+00 -.393E+01 0.722E+01 -.210E-03 0.174E-03 -.407E-03 0.901E+01 0.885E+02 0.980E+02 -.911E+01 -.964E+02 -.994E+02 0.117E+00 0.787E+01 0.133E+01 0.196E-03 -.394E-03 -.910E-04 0.901E+01 -.885E+02 0.980E+02 -.911E+01 0.964E+02 -.994E+02 0.117E+00 -.787E+01 0.133E+01 0.196E-03 0.394E-03 -.910E-04 -.153E+02 0.280E+01 0.137E+02 0.188E+02 -.163E+01 -.759E+01 -.349E+01 -.119E+01 -.603E+01 0.308E-03 -.265E-03 -.855E-04 -.153E+02 -.280E+01 0.137E+02 0.188E+02 0.163E+01 -.759E+01 -.349E+01 0.119E+01 -.603E+01 0.308E-03 0.265E-03 -.855E-04 -.348E+02 -.885E-13 -.220E+03 0.356E+02 -.225E-14 0.228E+03 -.734E+00 0.000E+00 -.852E+01 -.181E-03 -.911E-13 -.297E-03 -.949E+02 0.284E-12 -.577E+02 0.103E+03 0.330E-14 0.542E+02 -.782E+01 0.000E+00 0.353E+01 -.735E-04 -.997E-13 -.394E-04 0.440E+02 -.797E-13 0.533E+02 -.468E+02 0.169E-14 -.609E+02 0.272E+01 0.000E+00 0.765E+01 -.268E-03 -.238E-13 -.234E-03 -.394E+02 0.819E-13 -.180E+03 0.405E+02 0.500E-14 0.187E+03 -.102E+01 0.000E+00 -.701E+01 0.376E-03 0.467E-13 0.900E-03 0.935E+02 -.103E-12 -.115E+03 -.100E+03 0.179E-14 0.120E+03 0.667E+01 0.000E+00 -.521E+01 -.280E-03 -.290E-13 0.249E-03 -.105E+03 -.112E-12 -.528E+02 0.113E+03 -.805E-15 0.491E+02 -.765E+01 0.000E+00 0.369E+01 0.998E-04 0.343E-13 0.445E-03 -.508E+02 0.218E+02 0.968E+02 0.559E+02 -.242E+02 -.930E+02 -.510E+01 0.235E+01 -.380E+01 0.239E-03 0.249E-03 -.107E-03 -.508E+02 -.218E+02 0.968E+02 0.559E+02 0.242E+02 -.930E+02 -.510E+01 -.235E+01 -.380E+01 0.239E-03 -.249E-03 -.107E-03 0.197E+02 0.488E+02 0.193E+03 -.218E+02 -.550E+02 -.197E+03 0.209E+01 0.610E+01 0.401E+01 0.170E-03 0.121E-03 -.190E-03 0.197E+02 -.488E+02 0.193E+03 -.218E+02 0.550E+02 -.197E+03 0.209E+01 -.610E+01 0.401E+01 0.170E-03 -.121E-03 -.190E-03 0.628E+02 -.187E+02 -.167E+03 -.695E+02 0.168E+02 0.171E+03 0.664E+01 0.185E+01 -.445E+01 -.103E-03 -.463E-04 0.465E-03 0.628E+02 0.187E+02 -.167E+03 -.695E+02 -.168E+02 0.171E+03 0.664E+01 -.185E+01 -.445E+01 -.103E-03 0.463E-04 0.465E-03 -.960E+01 -.459E+02 -.162E+03 0.154E+02 0.493E+02 0.166E+03 -.576E+01 -.336E+01 -.382E+01 -.579E-05 -.103E-03 0.707E-03 -.960E+01 0.459E+02 -.162E+03 0.154E+02 -.493E+02 0.166E+03 -.576E+01 0.336E+01 -.382E+01 -.579E-05 0.103E-03 0.707E-03 0.451E+02 0.162E+02 -.188E+03 -.498E+02 -.135E+02 0.194E+03 0.465E+01 -.265E+01 -.618E+01 0.499E-04 -.276E-04 0.359E-03 0.451E+02 -.162E+02 -.188E+03 -.498E+02 0.135E+02 0.194E+03 0.465E+01 0.265E+01 -.618E+01 0.499E-04 0.276E-04 0.359E-03 -.114E+02 0.502E+02 -.134E+03 0.170E+02 -.534E+02 0.137E+03 -.559E+01 0.317E+01 -.227E+01 0.231E-03 -.155E-03 -.762E-04 -.114E+02 -.502E+02 -.134E+03 0.170E+02 0.534E+02 0.137E+03 -.559E+01 -.317E+01 -.227E+01 0.231E-03 0.155E-03 -.762E-04 0.176E+02 0.693E+02 0.167E+03 -.189E+02 -.769E+02 -.169E+03 0.128E+01 0.756E+01 0.165E+01 -.442E-05 0.216E-03 -.257E-03 0.176E+02 -.693E+02 0.167E+03 -.189E+02 0.769E+02 -.169E+03 0.128E+01 -.756E+01 0.165E+01 -.442E-05 -.216E-03 -.257E-03 0.457E+02 -.372E+02 0.198E+03 -.501E+02 0.421E+02 -.203E+03 0.442E+01 -.489E+01 0.437E+01 -.196E-03 0.352E-03 -.212E-03 0.457E+02 0.372E+02 0.198E+03 -.501E+02 -.421E+02 -.203E+03 0.442E+01 0.489E+01 0.437E+01 -.196E-03 -.352E-03 -.212E-03 -.169E+02 -.120E-12 0.146E+03 0.197E+02 -.112E-15 -.153E+03 -.278E+01 0.000E+00 0.678E+01 -.193E-03 -.116E-13 -.177E-03 0.633E+02 -.142E-13 -.207E+03 -.709E+02 0.308E-14 0.211E+03 0.750E+01 0.000E+00 -.409E+01 -.142E-03 0.109E-12 0.684E-03 0.850E+02 -.850E-13 0.525E+02 -.933E+02 0.611E-15 -.531E+02 0.823E+01 0.000E+00 0.571E+00 -.483E-03 -.639E-13 -.290E-03 -.819E+02 0.292E-12 -.208E+03 0.884E+02 -.265E-14 0.214E+03 -.649E+01 0.000E+00 -.553E+01 -.234E-03 0.989E-13 -.172E-03 ----------------------------------------------------------------------------------------------- 0.654E+02 0.586E-11 0.132E+03 -.611E-12 -.914E-13 -.790E-11 -.654E+02 0.000E+00 -.132E+03 0.553E-02 0.546E-11 -.618E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.93576 8.02780 1.57832 0.003300 0.000000 -0.010512 4.45577 8.02780 4.09488 -0.002447 0.000000 0.000595 5.59133 13.19195 4.55392 0.002077 0.005590 -0.000244 5.59133 2.86365 4.55392 0.002077 -0.005590 -0.000244 0.03288 0.00000 4.20381 -0.005072 0.000000 0.000563 3.42069 0.00000 1.33937 -0.003288 0.000000 0.002392 2.87668 4.95602 2.18732 -0.003898 -0.004704 0.002815 2.87668 11.09958 2.18732 -0.003898 0.004704 0.002815 8.87984 12.18514 3.26367 -0.001671 -0.008835 -0.006327 8.87984 3.87046 3.26367 -0.001671 0.008835 -0.006327 1.39437 12.18531 7.97596 0.005049 -0.000262 -0.001970 1.39437 3.87029 7.97596 0.005049 0.000262 -0.001970 8.39565 0.00000 8.23279 0.021126 0.000000 0.010026 3.46667 8.02780 7.98849 0.004276 0.000000 -0.013428 6.15240 11.80896 8.21188 0.006506 -0.018365 0.006757 6.15240 4.24664 8.21188 0.006506 0.018365 0.006757 8.52643 13.35814 6.15590 0.064782 -0.015645 -0.012983 8.52643 2.69746 6.15590 0.064782 0.015645 -0.012983 3.78704 10.75473 5.95098 0.015231 -0.029294 0.019414 3.78704 5.30087 5.95098 0.015231 0.029294 0.019414 8.52488 13.27893 9.89757 -0.009775 0.005202 0.066480 8.52488 2.77667 9.89757 -0.009775 -0.005202 0.066480 3.56043 10.76069 9.81993 -0.019254 -0.009444 0.037366 3.56043 5.29491 9.81993 -0.019254 0.009444 0.037366 1.37553 8.02780 2.79841 0.000583 0.000000 -0.008385 7.54358 8.02780 4.89800 0.007485 0.000000 -0.004713 2.77325 14.11962 3.69256 -0.004031 -0.002213 -0.002252 2.77325 1.93598 3.69256 -0.004031 0.002213 -0.002252 6.45486 0.00000 1.99027 0.005119 0.000000 -0.004216 0.41708 0.00000 1.02291 -0.000587 0.000000 -0.000886 5.69417 5.70241 1.18239 0.000337 0.006822 -0.006578 5.69417 10.35319 1.18239 0.000337 -0.006822 -0.006578 4.74096 11.67785 6.60109 0.059050 0.022776 0.044695 4.74096 4.37775 6.60109 0.059050 -0.022776 0.044695 9.48596 12.28006 6.44027 0.001420 0.010432 0.000508 9.48596 3.77554 6.44027 0.001420 -0.010432 0.000508 7.18597 13.06297 6.66172 -0.044237 -0.002485 0.007560 7.18597 2.99263 6.66172 -0.044237 0.002485 0.007560 9.03438 14.68273 6.61096 -0.002964 -0.003061 -0.001155 9.03438 1.37287 6.61096 -0.002964 0.003061 -0.001155 3.98103 9.36382 6.41639 -0.007294 -0.021744 0.016207 3.98103 6.69178 6.41639 -0.007294 0.021744 0.016207 2.37656 11.21303 6.20327 -0.054859 0.009356 -0.015259 2.37656 4.84257 6.20327 -0.054859 -0.009356 -0.015259 8.41703 13.48760 4.62769 -0.009896 0.010233 0.013209 8.41703 2.56800 4.62769 -0.009896 -0.010233 0.013209 4.03551 10.77879 4.47272 -0.010402 0.003545 -0.070463 4.03551 5.27681 4.47272 -0.010402 -0.003545 -0.070463 1.50785 8.02780 7.10778 -0.027788 0.000000 0.000843 7.79463 10.50737 3.21537 0.040625 0.007728 -0.003792 7.79463 5.54823 3.21537 0.040625 -0.007728 -0.003792 2.08957 14.01719 7.10287 0.014937 0.013654 0.004300 2.08957 2.03841 7.10287 0.014937 -0.013654 0.004300 7.28530 10.14187 7.49034 0.022691 -0.011174 -0.011748 7.28530 5.91373 7.49034 0.022691 0.011174 -0.011748 0.80506 10.99564 4.01069 -0.011805 0.018969 -0.031883 0.80506 5.05996 4.01069 -0.011805 -0.018969 -0.031883 2.96227 11.99316 9.17411 0.006443 0.009854 -0.013099 2.96227 4.06244 9.17411 0.006443 -0.009854 -0.013099 7.74714 12.06511 9.42915 0.004194 0.022611 -0.025826 7.74714 3.99049 9.42915 0.004194 -0.022611 -0.025826 0.24301 13.24454 9.19860 -0.010106 -0.006250 0.004026 0.24301 2.81106 9.19860 -0.010106 0.006250 0.004026 7.77381 14.50634 9.37987 0.002510 -0.027740 0.012986 7.77381 1.54926 9.37987 0.002510 0.027740 0.012986 2.84351 9.56862 9.15305 0.010651 0.000858 0.010663 2.84351 6.48698 9.15305 0.010651 -0.000858 0.010663 4.99485 10.71100 9.41910 0.010015 0.014366 -0.012120 4.99485 5.34460 9.41910 0.010015 -0.014366 -0.012120 8.64941 13.31677 11.33249 -0.000655 0.019143 -0.052855 8.64941 2.73883 11.33249 -0.000655 -0.019143 -0.052855 3.36852 10.73467 11.24404 0.000371 -0.005133 -0.035419 3.36852 5.32093 11.24404 0.000371 0.005133 -0.035419 5.35533 8.02780 8.72791 -0.047868 0.000000 -0.018724 6.51929 0.00000 7.33424 -0.019397 0.000000 -0.002329 0.74868 0.00000 8.81548 0.003236 0.000000 -0.014548 0.59468 2.95664 2.00649 -0.008218 0.017366 -0.005192 0.59468 13.09896 2.00649 -0.008218 -0.017366 -0.005192 5.28391 13.63836 8.73560 -0.000521 0.000783 0.012327 5.28391 2.41724 8.73560 -0.000521 -0.000783 0.012327 0.41542 10.38659 8.61116 0.005879 -0.005077 0.007404 0.41542 5.66901 8.61116 0.005879 0.005077 0.007404 7.29840 3.10883 2.05868 0.012197 0.004006 0.013234 7.29840 12.94677 2.05868 0.012197 -0.004006 0.013234 5.35062 0.00000 4.81090 0.008198 0.000000 0.007795 1.00027 0.00000 11.39765 0.022838 0.000000 -0.068345 1.28747 8.02780 6.16423 -0.000839 0.000000 0.003773 0.67279 8.02780 7.60530 0.004518 0.000000 0.005876 6.94985 10.46346 2.66498 -0.025539 -0.003759 -0.007139 6.94985 5.59214 2.66498 -0.025539 0.003759 -0.007139 7.76044 9.78695 3.90507 -0.010285 -0.011065 0.004059 7.76044 6.26865 3.90507 -0.010285 0.011065 0.004059 2.40459 13.83319 6.19592 -0.009320 -0.000621 0.001939 2.40459 2.22241 6.19592 -0.009320 0.000621 0.001939 1.20236 14.44244 6.99562 -0.004377 -0.000318 0.000237 1.20236 1.61316 6.99562 -0.004377 0.000318 0.000237 8.24671 10.26096 7.66618 -0.002193 -0.000473 0.011293 8.24671 5.79464 7.66618 -0.002193 0.000473 0.011293 7.20289 9.68419 6.63292 0.007294 0.001415 0.007190 7.20289 6.37141 6.63292 0.007294 -0.001415 0.007190 0.79649 10.02315 3.85559 0.002216 -0.020540 -0.000401 0.79649 6.03245 3.85559 0.002216 0.020540 -0.000401 1.31445 11.14442 4.87271 0.012873 0.004566 0.033022 1.31445 4.91118 4.87271 0.012873 -0.004566 0.033022 5.45997 8.02780 9.69286 0.008239 0.000000 0.024403 6.24376 8.02780 8.34425 0.041179 0.000000 -0.029189 6.17546 0.00000 6.41632 -0.008160 0.000000 0.000478 0.90930 0.00000 9.81000 -0.012566 0.000000 0.029069 5.74193 0.00000 7.91737 0.004056 0.000000 -0.009890 1.62270 0.00000 8.39880 -0.001131 0.000000 -0.010101 1.35462 2.59812 2.57311 0.008986 -0.007302 0.010179 1.35462 13.45748 2.57311 0.008986 0.007302 0.010179 0.32376 2.14675 1.49178 -0.005816 -0.007840 -0.002347 0.32376 13.90885 1.49178 -0.005816 0.007840 -0.002347 4.50831 13.42690 9.29725 -0.011318 -0.003816 -0.008499 4.50831 2.62870 9.29725 -0.011318 0.003816 -0.008499 6.01253 14.06825 9.25846 0.003464 0.000051 -0.008321 6.01253 1.98735 9.25846 0.003464 -0.000051 -0.008321 9.47633 10.69694 9.37012 0.004285 0.004519 0.012115 9.47633 5.35866 9.37012 0.004285 -0.004519 0.012115 1.24709 9.92430 8.96934 0.001971 0.004012 -0.005734 1.24709 6.13130 8.96934 0.001971 -0.004012 -0.005734 7.12217 2.16106 1.83430 -0.006801 -0.005579 -0.003237 7.12217 13.89454 1.83430 -0.006801 0.005579 -0.003237 6.73753 3.70176 1.50303 -0.009080 0.005921 -0.001548 6.73753 12.35384 1.50303 -0.009080 -0.005921 -0.001548 5.70412 0.00000 3.87612 -0.001187 0.000000 0.004392 0.16275 0.00000 11.88717 -0.084035 0.000000 0.040766 4.37724 0.00000 4.72158 -0.011220 0.000000 0.004109 1.72147 0.00000 12.04265 0.007952 0.000000 0.032999 ----------------------------------------------------------------------------------- total drift: -0.015142 0.000000 0.022444 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4639790748 eV energy without entropy= -680.4639790748 energy(sigma->0) = -680.46397907 d Force = 0.9938446E-03[-0.697E-04, 0.206E-02] d Energy = 0.1040797E-02-0.470E-04 d Force =-0.5061424E+01[-0.504E+01,-0.509E+01] d Ewald =-0.5061416E+01-0.868E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.5804329E-03 (-0.1686358E-01) number of electron 560.0000002 magnetization augmentation part 34.9610656 magnetization free energy = -0.670930741426E+03 energy without entropy= -0.670930741426E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3370571E-03 (-0.3861957E-03) number of electron 560.0000002 magnetization augmentation part 34.9611818 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9084 0.9084 free energy = -0.670931078483E+03 energy without entropy= -0.670931078483E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2123851E-04 (-0.9743631E-05) number of electron 560.0000002 magnetization augmentation part 34.9610902 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4851 0.9789 1.9912 free energy = -0.670931057245E+03 energy without entropy= -0.670931057245E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.5042384E-06 (-0.1148202E-04) number of electron 560.0000002 magnetization augmentation part 34.9610331 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2697 2.1451 0.8320 0.8320 free energy = -0.670931056740E+03 energy without entropy= -0.670931056740E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1597633E-05 (-0.1919260E-05) number of electron 560.0000002 magnetization augmentation part 34.9610331 magnetization free energy = -0.670931055143E+03 energy without entropy= -0.670931055143E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1095 2 -39.8191 3 -39.5869 4 -39.5869 5 -39.9270 6 -40.5901 7 -40.5047 8 -40.5047 9 -44.2136 10 -44.2136 11 -42.3890 12 -42.3890 13 -42.3422 14 -42.3731 15 -42.3201 16 -42.3201 17 -99.0791 18 -99.0791 19 -98.7372 20 -98.7372 21 -97.1097 22 -97.1097 23 -97.1975 24 -97.1975 25 -98.1904 26 -98.3733 27 -98.1960 28 -98.1960 29 -98.1050 30 -97.5122 31 -98.1415 32 -98.1415 33 -78.2777 34 -78.2777 35 -78.5251 36 -78.5251 37 -78.5262 38 -78.5262 39 -78.6943 40 -78.6943 41 -78.2826 42 -78.2826 43 -78.4253 44 -78.4253 45 -78.9774 46 -78.9774 47 -78.2655 48 -78.2655 49 -79.3827 50 -80.3083 51 -80.3083 52 -78.9204 53 -78.9204 54 -79.0290 55 -79.0290 56 -79.9981 57 -79.9981 58 -77.0036 59 -77.0036 60 -76.8917 61 -76.8917 62 -76.8386 63 -76.8386 64 -77.0014 65 -77.0014 66 -77.1823 67 -77.1823 68 -76.9146 69 -76.9146 70 -76.1845 71 -76.1845 72 -76.2677 73 -76.2677 74 -78.5382 75 -78.6484 76 -77.9860 77 -80.2199 78 -80.2199 79 -78.1594 80 -78.1594 81 -78.5247 82 -78.5247 83 -80.3639 84 -80.3639 85 -79.5623 86 -77.9472 87 -43.4440 88 -43.2084 89 -43.3286 90 -43.3286 91 -43.5542 92 -43.5542 93 -42.7848 94 -42.7848 95 -42.4284 96 -42.4284 97 -42.4515 98 -42.4515 99 -42.9068 100 -42.9068 101 -43.6481 102 -43.6481 103 -42.6714 104 -42.6714 105 -42.3610 106 -42.5123 107 -42.3619 108 -40.8757 109 -42.5821 110 -42.2777 111 -43.2370 112 -43.2370 113 -43.4115 114 -43.4115 115 -41.7592 116 -41.7592 117 -41.4358 118 -41.4358 119 -42.1392 120 -42.1392 121 -41.3574 122 -41.3574 123 -43.6810 124 -43.6810 125 -43.7949 126 -43.7949 127 -42.8982 128 -41.7569 129 -43.4431 130 -42.0319 E-fermi : -2.6611 XC(G=0): -3.8709 alpha+bet : -3.0568 Fermi energy: -2.6610568688 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8103 2.00000 2 -33.3050 2.00000 3 -33.2271 2.00000 4 -33.2270 2.00000 5 -32.6430 2.00000 6 -32.5471 2.00000 7 -32.3298 2.00000 8 -32.3294 2.00000 9 -27.5112 2.00000 10 -27.5039 2.00000 11 -27.1149 2.00000 12 -27.1074 2.00000 13 -25.5543 2.00000 14 -25.5479 2.00000 15 -25.4499 2.00000 16 -25.4443 2.00000 17 -25.0038 2.00000 18 -25.0019 2.00000 19 -24.8007 2.00000 20 -24.7979 2.00000 21 -24.7647 2.00000 22 -24.7628 2.00000 23 -24.5216 2.00000 24 -24.5199 2.00000 25 -24.2366 2.00000 26 -24.0996 2.00000 27 -23.7443 2.00000 28 -23.7150 2.00000 29 -23.7036 2.00000 30 -23.6886 2.00000 31 -23.4053 2.00000 32 -23.3578 2.00000 33 -23.3426 2.00000 34 -23.3086 2.00000 35 -23.3034 2.00000 36 -23.2682 2.00000 37 -23.1999 2.00000 38 -23.1846 2.00000 39 -23.0858 2.00000 40 -23.0792 2.00000 41 -23.0274 2.00000 42 -22.9705 2.00000 43 -22.9145 2.00000 44 -22.9013 2.00000 45 -22.8562 2.00000 46 -22.7792 2.00000 47 -22.7759 2.00000 48 -22.7600 2.00000 49 -22.7567 2.00000 50 -22.4182 2.00000 51 -21.4792 2.00000 52 -21.4692 2.00000 53 -21.4034 2.00000 54 -21.3970 2.00000 55 -21.3525 2.00000 56 -21.3404 2.00000 57 -21.3217 2.00000 58 -21.3007 2.00000 59 -21.2739 2.00000 60 -21.2573 2.00000 61 -21.2340 2.00000 62 -21.2230 2.00000 63 -18.0081 2.00000 64 -17.8975 2.00000 65 -17.8287 2.00000 66 -17.7962 2.00000 67 -17.7808 2.00000 68 -17.6870 2.00000 69 -17.6725 2.00000 70 -17.3225 2.00000 71 -17.2514 2.00000 72 -17.1811 2.00000 73 -17.1603 2.00000 74 -16.8337 2.00000 75 -16.7885 2.00000 76 -16.7703 2.00000 77 -16.7442 2.00000 78 -16.7293 2.00000 79 -16.7206 2.00000 80 -16.6556 2.00000 81 -16.6540 2.00000 82 -16.5433 2.00000 83 -16.1695 2.00000 84 -16.1596 2.00000 85 -16.0832 2.00000 86 -16.0709 2.00000 87 -16.0477 2.00000 88 -16.0284 2.00000 89 -15.8916 2.00000 90 -15.8746 2.00000 91 -15.8531 2.00000 92 -15.8461 2.00000 93 -15.8334 2.00000 94 -15.8278 2.00000 95 -13.4735 2.00000 96 -13.3182 2.00000 97 -13.2073 2.00000 98 -13.1227 2.00000 99 -12.9955 2.00000 100 -12.8277 2.00000 101 -12.6666 2.00000 102 -12.5699 2.00000 103 -12.4195 2.00000 104 -12.3696 2.00000 105 -12.2477 2.00000 106 -12.2347 2.00000 107 -12.1766 2.00000 108 -12.0242 2.00000 109 -11.8497 2.00000 110 -11.8367 2.00000 111 -11.7317 2.00000 112 -11.6625 2.00000 113 -11.6559 2.00000 114 -11.6066 2.00000 115 -11.5456 2.00000 116 -11.3569 2.00000 117 -11.3233 2.00000 118 -11.1775 2.00000 119 -11.0944 2.00000 120 -11.0258 2.00000 121 -10.9625 2.00000 122 -10.9510 2.00000 123 -10.8878 2.00000 124 -10.8455 2.00000 125 -10.7557 2.00000 126 -10.7506 2.00000 127 -10.7020 2.00000 128 -10.6569 2.00000 129 -10.5972 2.00000 130 -10.5896 2.00000 131 -10.4973 2.00000 132 -10.4176 2.00000 133 -10.4061 2.00000 134 -10.2150 2.00000 135 -10.1753 2.00000 136 -10.0998 2.00000 137 -10.0851 2.00000 138 -10.0568 2.00000 139 -9.9652 2.00000 140 -9.9431 2.00000 141 -9.6975 2.00000 142 -9.6581 2.00000 143 -9.5280 2.00000 144 -9.4239 2.00000 145 -9.3667 2.00000 146 -9.3656 2.00000 147 -9.3523 2.00000 148 -9.2735 2.00000 149 -9.2314 2.00000 150 -8.9776 2.00000 151 -8.9636 2.00000 152 -8.8970 2.00000 153 -8.8828 2.00000 154 -8.6956 2.00000 155 -8.4056 2.00000 156 -8.3686 2.00000 157 -8.3500 2.00000 158 -8.3138 2.00000 159 -8.2224 2.00000 160 -8.1601 2.00000 161 -8.0430 2.00000 162 -8.0045 2.00000 163 -7.9679 2.00000 164 -7.8936 2.00000 165 -7.8884 2.00000 166 -7.8402 2.00000 167 -7.8086 2.00000 168 -7.7722 2.00000 169 -7.7377 2.00000 170 -7.6586 2.00000 171 -7.6538 2.00000 172 -7.5838 2.00000 173 -7.5070 2.00000 174 -7.4591 2.00000 175 -7.4526 2.00000 176 -7.3416 2.00000 177 -7.3352 2.00000 178 -7.2920 2.00000 179 -7.2899 2.00000 180 -7.2461 2.00000 181 -7.2225 2.00000 182 -7.2062 2.00000 183 -7.1788 2.00000 184 -7.1086 2.00000 185 -7.0800 2.00000 186 -7.0683 2.00000 187 -6.9995 2.00000 188 -6.9806 2.00000 189 -6.9309 2.00000 190 -6.9103 2.00000 191 -6.9083 2.00000 192 -6.8386 2.00000 193 -6.7640 2.00000 194 -6.7171 2.00000 195 -6.6954 2.00000 196 -6.6541 2.00000 197 -6.6228 2.00000 198 -6.5507 2.00000 199 -6.4422 2.00000 200 -6.4260 2.00000 201 -6.4221 2.00000 202 -6.3469 2.00000 203 -6.2396 2.00000 204 -6.2312 2.00000 205 -6.2096 2.00000 206 -6.1332 2.00000 207 -6.1241 2.00000 208 -6.0931 2.00000 209 -6.0818 2.00000 210 -6.0720 2.00000 211 -6.0536 2.00000 212 -6.0362 2.00000 213 -6.0299 2.00000 214 -6.0100 2.00000 215 -6.0100 2.00000 216 -5.9871 2.00000 217 -5.9628 2.00000 218 -5.9366 2.00000 219 -5.9302 2.00000 220 -5.8916 2.00000 221 -5.8873 2.00000 222 -5.8780 2.00000 223 -5.8284 2.00000 224 -5.8231 2.00000 225 -5.7944 2.00000 226 -5.7814 2.00000 227 -5.7732 2.00000 228 -5.7316 2.00000 229 -5.7135 2.00000 230 -5.6835 2.00000 231 -5.6550 2.00000 232 -5.6368 2.00000 233 -5.6311 2.00000 234 -5.5404 2.00000 235 -5.5096 2.00000 236 -5.4725 2.00000 237 -5.4008 2.00000 238 -5.3146 2.00000 239 -5.2877 2.00000 240 -5.2591 2.00000 241 -5.2055 2.00000 242 -5.1756 2.00000 243 -5.1532 2.00000 244 -5.1435 2.00000 245 -5.1319 2.00000 246 -5.0951 2.00000 247 -5.0898 2.00000 248 -5.0806 2.00000 249 -5.0566 2.00000 250 -5.0398 2.00000 251 -5.0208 2.00000 252 -5.0165 2.00000 253 -4.9904 2.00000 254 -4.9859 2.00000 255 -4.9649 2.00000 256 -4.9151 2.00000 257 -4.8768 2.00000 258 -4.8268 2.00000 259 -4.8099 2.00000 260 -4.7950 2.00000 261 -4.7869 2.00000 262 -4.7363 2.00000 263 -4.7301 2.00000 264 -4.7021 2.00000 265 -4.6801 2.00000 266 -4.5746 2.00000 267 -4.4693 2.00000 268 -4.3570 2.00000 269 -3.8903 2.00000 270 -3.7172 2.00000 271 -3.6125 2.00000 272 -3.4730 2.00000 273 -3.1292 2.00000 274 -3.0735 2.00000 275 -3.0732 2.00000 276 -3.0455 2.00000 277 -3.0273 2.00000 278 -2.9484 2.00000 279 -2.9171 2.00000 280 -2.9003 2.00000 281 -0.5693 0.00000 282 0.2143 0.00000 283 0.2513 0.00000 284 0.7005 0.00000 285 1.1227 0.00000 286 1.1677 0.00000 287 1.1952 0.00000 288 1.3515 0.00000 289 1.4583 0.00000 290 1.5529 0.00000 291 1.7156 0.00000 292 1.7544 0.00000 293 1.8112 0.00000 294 1.8522 0.00000 295 1.9668 0.00000 296 2.0354 0.00000 297 2.0804 0.00000 298 2.1785 0.00000 299 2.2320 0.00000 300 2.2473 0.00000 301 2.3381 0.00000 302 2.3790 0.00000 303 2.4354 0.00000 304 2.4680 0.00000 305 2.5735 0.00000 306 2.6349 0.00000 307 2.6986 0.00000 308 2.7777 0.00000 309 2.7913 0.00000 310 2.8040 0.00000 311 2.8497 0.00000 312 2.8664 0.00000 313 2.9040 0.00000 314 2.9651 0.00000 315 3.0470 0.00000 316 3.0596 0.00000 317 3.1338 0.00000 318 3.1602 0.00000 319 3.1759 0.00000 320 3.1980 0.00000 321 3.2841 0.00000 322 3.2873 0.00000 323 3.3367 0.00000 324 3.3787 0.00000 325 3.4227 0.00000 326 3.4270 0.00000 327 3.4988 0.00000 328 3.5016 0.00000 329 3.5600 0.00000 330 3.5602 0.00000 331 3.6158 0.00000 332 3.6642 0.00000 333 3.6657 0.00000 334 3.7131 0.00000 335 3.7278 0.00000 336 3.7523 0.00000 337 3.7881 0.00000 338 3.8226 0.00000 339 3.8700 0.00000 340 3.8875 0.00000 341 3.9288 0.00000 342 3.9313 0.00000 343 3.9926 0.00000 344 4.0136 0.00000 345 4.0278 0.00000 346 4.0494 0.00000 347 4.0502 0.00000 348 4.0885 0.00000 349 4.1188 0.00000 350 4.1283 0.00000 351 4.1786 0.00000 352 4.1804 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8103 2.00000 2 -33.3050 2.00000 3 -33.2271 2.00000 4 -33.2270 2.00000 5 -32.6430 2.00000 6 -32.5471 2.00000 7 -32.3298 2.00000 8 -32.3294 2.00000 9 -27.5111 2.00000 10 -27.5039 2.00000 11 -27.1150 2.00000 12 -27.1075 2.00000 13 -25.5535 2.00000 14 -25.5471 2.00000 15 -25.4507 2.00000 16 -25.4451 2.00000 17 -25.0039 2.00000 18 -25.0020 2.00000 19 -24.8007 2.00000 20 -24.7979 2.00000 21 -24.7648 2.00000 22 -24.7629 2.00000 23 -24.5212 2.00000 24 -24.5195 2.00000 25 -24.2366 2.00000 26 -24.0997 2.00000 27 -23.7434 2.00000 28 -23.7141 2.00000 29 -23.7062 2.00000 30 -23.6908 2.00000 31 -23.4048 2.00000 32 -23.3567 2.00000 33 -23.3406 2.00000 34 -23.3088 2.00000 35 -23.3022 2.00000 36 -23.2682 2.00000 37 -23.2001 2.00000 38 -23.1848 2.00000 39 -23.0833 2.00000 40 -23.0779 2.00000 41 -23.0273 2.00000 42 -22.9716 2.00000 43 -22.9172 2.00000 44 -22.9032 2.00000 45 -22.8561 2.00000 46 -22.7788 2.00000 47 -22.7755 2.00000 48 -22.7606 2.00000 49 -22.7576 2.00000 50 -22.4182 2.00000 51 -21.4760 2.00000 52 -21.4661 2.00000 53 -21.3906 2.00000 54 -21.3879 2.00000 55 -21.3575 2.00000 56 -21.3432 2.00000 57 -21.3315 2.00000 58 -21.3085 2.00000 59 -21.2751 2.00000 60 -21.2591 2.00000 61 -21.2339 2.00000 62 -21.2230 2.00000 63 -18.0116 2.00000 64 -17.8975 2.00000 65 -17.8290 2.00000 66 -17.7891 2.00000 67 -17.7811 2.00000 68 -17.6942 2.00000 69 -17.6825 2.00000 70 -17.3220 2.00000 71 -17.2511 2.00000 72 -17.1591 2.00000 73 -17.1496 2.00000 74 -16.8337 2.00000 75 -16.7882 2.00000 76 -16.7703 2.00000 77 -16.7436 2.00000 78 -16.7294 2.00000 79 -16.7222 2.00000 80 -16.6545 2.00000 81 -16.6534 2.00000 82 -16.5639 2.00000 83 -16.1685 2.00000 84 -16.1603 2.00000 85 -16.0834 2.00000 86 -16.0724 2.00000 87 -16.0484 2.00000 88 -16.0283 2.00000 89 -15.8908 2.00000 90 -15.8750 2.00000 91 -15.8530 2.00000 92 -15.8442 2.00000 93 -15.8340 2.00000 94 -15.8279 2.00000 95 -13.4259 2.00000 96 -13.2695 2.00000 97 -13.1973 2.00000 98 -13.1248 2.00000 99 -13.0561 2.00000 100 -12.9088 2.00000 101 -12.6631 2.00000 102 -12.5697 2.00000 103 -12.4163 2.00000 104 -12.3674 2.00000 105 -12.2483 2.00000 106 -12.2342 2.00000 107 -12.1772 2.00000 108 -12.0221 2.00000 109 -11.8709 2.00000 110 -11.8670 2.00000 111 -11.7509 2.00000 112 -11.6572 2.00000 113 -11.6236 2.00000 114 -11.5316 2.00000 115 -11.5294 2.00000 116 -11.3500 2.00000 117 -11.3310 2.00000 118 -11.2025 2.00000 119 -11.1039 2.00000 120 -11.0644 2.00000 121 -10.9307 2.00000 122 -10.9008 2.00000 123 -10.8896 2.00000 124 -10.8448 2.00000 125 -10.8008 2.00000 126 -10.7998 2.00000 127 -10.7440 2.00000 128 -10.6602 2.00000 129 -10.5855 2.00000 130 -10.5705 2.00000 131 -10.4413 2.00000 132 -10.4319 2.00000 133 -10.3798 2.00000 134 -10.1807 2.00000 135 -10.1690 2.00000 136 -10.0926 2.00000 137 -10.0915 2.00000 138 -10.0602 2.00000 139 -9.9787 2.00000 140 -9.9382 2.00000 141 -9.7170 2.00000 142 -9.6805 2.00000 143 -9.5387 2.00000 144 -9.4279 2.00000 145 -9.4062 2.00000 146 -9.3574 2.00000 147 -9.3057 2.00000 148 -9.2686 2.00000 149 -9.1219 2.00000 150 -9.0367 2.00000 151 -8.9666 2.00000 152 -8.9375 2.00000 153 -8.8831 2.00000 154 -8.6697 2.00000 155 -8.4513 2.00000 156 -8.4015 2.00000 157 -8.3756 2.00000 158 -8.2914 2.00000 159 -8.2158 2.00000 160 -8.1554 2.00000 161 -7.9912 2.00000 162 -7.9822 2.00000 163 -7.9559 2.00000 164 -7.9455 2.00000 165 -7.9156 2.00000 166 -7.8419 2.00000 167 -7.7749 2.00000 168 -7.7656 2.00000 169 -7.7320 2.00000 170 -7.6428 2.00000 171 -7.6327 2.00000 172 -7.5719 2.00000 173 -7.5051 2.00000 174 -7.4865 2.00000 175 -7.4781 2.00000 176 -7.4166 2.00000 177 -7.3992 2.00000 178 -7.2882 2.00000 179 -7.2334 2.00000 180 -7.2124 2.00000 181 -7.1790 2.00000 182 -7.1654 2.00000 183 -7.1236 2.00000 184 -7.0839 2.00000 185 -7.0671 2.00000 186 -7.0466 2.00000 187 -7.0260 2.00000 188 -6.9439 2.00000 189 -6.9417 2.00000 190 -6.9025 2.00000 191 -6.9004 2.00000 192 -6.8206 2.00000 193 -6.8181 2.00000 194 -6.7293 2.00000 195 -6.7246 2.00000 196 -6.7021 2.00000 197 -6.6647 2.00000 198 -6.5465 2.00000 199 -6.4561 2.00000 200 -6.3981 2.00000 201 -6.3460 2.00000 202 -6.3144 2.00000 203 -6.2744 2.00000 204 -6.2294 2.00000 205 -6.1984 2.00000 206 -6.1519 2.00000 207 -6.1163 2.00000 208 -6.0958 2.00000 209 -6.0628 2.00000 210 -6.0446 2.00000 211 -6.0430 2.00000 212 -6.0404 2.00000 213 -6.0270 2.00000 214 -6.0124 2.00000 215 -5.9972 2.00000 216 -5.9904 2.00000 217 -5.9759 2.00000 218 -5.9713 2.00000 219 -5.9450 2.00000 220 -5.9158 2.00000 221 -5.8743 2.00000 222 -5.8627 2.00000 223 -5.8571 2.00000 224 -5.8228 2.00000 225 -5.7968 2.00000 226 -5.7753 2.00000 227 -5.7701 2.00000 228 -5.7638 2.00000 229 -5.7308 2.00000 230 -5.6932 2.00000 231 -5.6768 2.00000 232 -5.6373 2.00000 233 -5.6048 2.00000 234 -5.5029 2.00000 235 -5.4771 2.00000 236 -5.4683 2.00000 237 -5.3861 2.00000 238 -5.3372 2.00000 239 -5.2800 2.00000 240 -5.2730 2.00000 241 -5.1827 2.00000 242 -5.1705 2.00000 243 -5.1700 2.00000 244 -5.1562 2.00000 245 -5.1558 2.00000 246 -5.1146 2.00000 247 -5.1113 2.00000 248 -5.1018 2.00000 249 -5.0811 2.00000 250 -5.0486 2.00000 251 -5.0380 2.00000 252 -5.0144 2.00000 253 -5.0064 2.00000 254 -4.9629 2.00000 255 -4.9074 2.00000 256 -4.9047 2.00000 257 -4.8832 2.00000 258 -4.8748 2.00000 259 -4.8172 2.00000 260 -4.8050 2.00000 261 -4.7854 2.00000 262 -4.7519 2.00000 263 -4.7348 2.00000 264 -4.7027 2.00000 265 -4.6873 2.00000 266 -4.5723 2.00000 267 -4.4689 2.00000 268 -4.3595 2.00000 269 -3.8345 2.00000 270 -3.6678 2.00000 271 -3.6610 2.00000 272 -3.5223 2.00000 273 -3.1324 2.00000 274 -3.0806 2.00000 275 -3.0693 2.00000 276 -3.0518 2.00000 277 -3.0014 2.00000 278 -2.9348 2.00000 279 -2.9341 2.00000 280 -2.9133 2.00000 281 -0.0788 0.00000 282 -0.0437 0.00000 283 0.5408 0.00000 284 0.7115 0.00000 285 0.7403 0.00000 286 0.8984 0.00000 287 0.9350 0.00000 288 1.2222 0.00000 289 1.6074 0.00000 290 1.7074 0.00000 291 1.7179 0.00000 292 1.7713 0.00000 293 1.8575 0.00000 294 1.8805 0.00000 295 1.9633 0.00000 296 2.0766 0.00000 297 2.1107 0.00000 298 2.1416 0.00000 299 2.2203 0.00000 300 2.3448 0.00000 301 2.3728 0.00000 302 2.4200 0.00000 303 2.5082 0.00000 304 2.5419 0.00000 305 2.5882 0.00000 306 2.6361 0.00000 307 2.6823 0.00000 308 2.6824 0.00000 309 2.7647 0.00000 310 2.7910 0.00000 311 2.8303 0.00000 312 2.8945 0.00000 313 2.9115 0.00000 314 2.9934 0.00000 315 3.0252 0.00000 316 3.0967 0.00000 317 3.1673 0.00000 318 3.1681 0.00000 319 3.2168 0.00000 320 3.2222 0.00000 321 3.2392 0.00000 322 3.2677 0.00000 323 3.2691 0.00000 324 3.3554 0.00000 325 3.3864 0.00000 326 3.4144 0.00000 327 3.4495 0.00000 328 3.4696 0.00000 329 3.5360 0.00000 330 3.5803 0.00000 331 3.6093 0.00000 332 3.6488 0.00000 333 3.6719 0.00000 334 3.7272 0.00000 335 3.7512 0.00000 336 3.7550 0.00000 337 3.7679 0.00000 338 3.8032 0.00000 339 3.8089 0.00000 340 3.8111 0.00000 341 3.8689 0.00000 342 3.9015 0.00000 343 3.9146 0.00000 344 3.9233 0.00000 345 3.9705 0.00000 346 4.0476 0.00000 347 4.0589 0.00000 348 4.0937 0.00000 349 4.1111 0.00000 350 4.1215 0.00000 351 4.1611 0.00000 352 4.1709 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.097 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.097 -1.334 0.000 0.003 -0.002 0.000 0.003 -0.002 0.000 0.000 -18.265 0.000 -0.000 -17.966 0.000 -0.000 0.001 0.003 0.000 -18.270 0.007 0.000 -17.970 0.007 -0.001 -0.002 -0.000 0.007 -18.262 -0.000 0.007 -17.963 0.000 0.000 -17.966 0.000 -0.000 -17.664 0.000 -0.000 0.001 0.003 0.000 -17.970 0.007 0.000 -17.668 0.006 -0.001 -0.002 -0.000 0.007 -17.963 -0.000 0.006 -17.661 -0.000 -0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 0.000 0.000 0.002 0.000 0.000 0.002 0.000 0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.006 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.021 0.000 -0.047 0.022 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.197 0.000 -0.226 0.093 0.000 0.192 -0.079 0.000 0.000 -0.008 0.007 0.001 0.000 0.000 3.143 0.000 0.000 -1.133 0.000 0.000 0.057 -0.037 0.000 0.000 0.000 0.047 -0.226 0.000 2.639 0.361 0.000 -0.689 -0.290 0.000 0.000 -0.042 0.007 0.007 -0.021 0.093 0.000 0.361 3.155 0.000 -0.290 -1.125 0.000 0.000 -0.014 -0.025 -0.026 0.000 0.000 -1.133 0.000 0.000 1.133 0.000 0.000 -0.049 0.030 0.000 0.000 0.000 -0.047 0.192 0.000 -0.689 -0.290 0.000 0.747 0.221 0.000 0.000 0.033 -0.005 -0.006 0.022 -0.079 0.000 -0.290 -1.125 0.000 0.221 1.106 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.057 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.037 0.000 0.000 0.030 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.042 -0.014 0.000 0.033 0.012 0.000 0.000 0.005 -0.001 -0.000 -0.004 0.007 0.000 0.007 -0.025 0.000 -0.005 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.007 -0.026 0.000 -0.006 0.025 0.000 0.000 -0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130474 Edisp (eV): -9.53361 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127557.68320126829.38554************ 0.00000 0.00000 702.64601 Hartree136556.68570136521.01487************ 0.00000 -0.00000 438.68996 E(xc) -2505.59370 -2509.45555 -2506.64014 0.00000 0.00000 2.12628 Local ************************254959.31831 0.00000 -0.00000 -1093.05157 n-local -683.12197 -691.83651 -680.89108 -0.00000 -0.00000 -2.90115 augment 154.29911 169.99421 156.12763 0.00000 -0.00000 -2.55650 Kinetic 10154.04078 10373.92198 10181.42370 -0.00000 0.00000 -45.31371 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.69267 -11.23553 -8.36570 -0.00000 -0.00000 0.42337 ------------------------------------------------------------------------------------- Total -4.97290 -5.88849 -3.48061 0.00000 0.00000 0.06269 in kB -2.06728 -2.44790 -1.44692 0.00000 0.00000 0.02606 external pressure = -1.99 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.610E+02 0.765E-12 0.133E+04 0.604E+02 0.292E-13 -.133E+04 0.600E+00 0.000E+00 -.134E+01 0.117E-03 0.116E-11 -.158E-02 -.489E+02 0.237E-11 0.871E+03 0.485E+02 -.121E-13 -.868E+03 0.465E+00 0.000E+00 -.321E+01 0.249E-04 0.754E-12 0.408E-03 0.874E+02 -.650E+02 0.673E+03 -.876E+02 0.646E+02 -.671E+03 0.134E+00 0.375E+00 -.244E+01 0.820E-05 0.272E-03 -.194E-03 0.874E+02 0.650E+02 0.673E+03 -.876E+02 -.646E+02 -.671E+03 0.134E+00 -.375E+00 -.244E+01 0.820E-05 -.272E-03 -.194E-03 -.855E+02 0.154E-11 0.773E+03 0.851E+02 -.231E-13 -.773E+03 0.352E+00 0.000E+00 -.611E+00 -.782E-03 -.168E-11 -.914E-04 -.593E+02 -.510E-12 0.135E+04 0.580E+02 -.195E-13 -.134E+04 0.128E+01 0.000E+00 -.253E+01 0.194E-03 0.544E-12 -.469E-03 -.485E+01 -.463E+02 0.135E+04 0.599E+01 0.468E+02 -.135E+04 -.105E+01 -.413E+00 -.305E+01 0.632E-03 0.117E-03 -.118E-03 -.485E+01 0.463E+02 0.135E+04 0.599E+01 -.468E+02 -.135E+04 -.105E+01 0.413E+00 -.305E+01 0.632E-03 -.117E-03 -.118E-03 -.559E+01 0.214E+02 0.231E+03 0.525E+01 -.207E+02 -.230E+03 0.339E+00 -.667E+00 -.111E+01 -.212E-04 0.101E-03 -.873E-04 -.559E+01 -.214E+02 0.231E+03 0.525E+01 0.207E+02 -.230E+03 0.339E+00 0.667E+00 -.111E+01 -.212E-04 -.101E-03 -.873E-04 -.134E+02 0.649E+01 -.130E+03 0.134E+02 -.588E+01 0.132E+03 0.640E-01 -.601E+00 -.193E+01 0.918E-05 -.195E-03 0.311E-03 -.134E+02 -.649E+01 -.130E+03 0.134E+02 0.588E+01 0.132E+03 0.640E-01 0.601E+00 -.193E+01 0.918E-05 0.195E-03 0.311E-03 0.106E+02 -.396E-12 -.153E+03 -.109E+02 -.162E-13 0.154E+03 0.340E+00 0.000E+00 -.148E+01 0.180E-03 -.604E-13 0.611E-03 0.498E+01 -.694E-12 -.137E+03 -.471E+01 0.239E-14 0.138E+03 -.276E+00 0.000E+00 -.128E+01 0.223E-03 -.288E-13 0.461E-03 -.596E+00 0.182E+02 -.152E+03 0.313E+00 -.182E+02 0.154E+03 0.280E+00 -.721E-01 -.186E+01 -.115E-03 -.342E-03 0.654E-03 -.596E+00 -.182E+02 -.152E+03 0.313E+00 0.182E+02 0.154E+03 0.280E+00 0.721E-01 -.186E+01 -.115E-03 0.342E-03 0.654E-03 0.560E+01 0.264E+02 0.789E+02 -.581E+01 -.284E+02 -.748E+02 0.264E+00 0.204E+01 -.416E+01 0.122E-02 -.181E-02 0.128E-02 0.560E+01 -.264E+02 0.789E+02 -.581E+01 0.284E+02 -.748E+02 0.264E+00 -.204E+01 -.416E+01 0.122E-02 0.181E-02 0.128E-02 -.151E+01 0.133E+02 0.107E+03 0.290E+01 -.138E+02 -.106E+03 -.135E+01 0.536E+00 -.552E+00 -.102E-02 -.192E-02 -.286E-02 -.151E+01 -.133E+02 0.107E+03 0.290E+01 0.138E+02 -.106E+03 -.135E+01 -.536E+00 -.552E+00 -.102E-02 0.192E-02 -.286E-02 0.220E+02 0.424E+02 -.859E+03 -.202E+02 -.429E+02 0.866E+03 -.177E+01 0.556E+00 -.685E+01 0.858E-03 0.946E-03 0.277E-02 0.220E+02 -.424E+02 -.859E+03 -.202E+02 0.429E+02 0.866E+03 -.177E+01 -.556E+00 -.685E+01 0.858E-03 -.946E-03 0.277E-02 -.700E+01 0.156E+02 -.847E+03 0.780E+01 -.142E+02 0.854E+03 -.845E+00 -.135E+01 -.768E+01 0.142E-02 -.643E-04 -.105E-02 -.700E+01 -.156E+02 -.847E+03 0.780E+01 0.142E+02 0.854E+03 -.845E+00 0.135E+01 -.768E+01 0.142E-02 0.643E-04 -.105E-02 0.128E+02 -.549E-13 0.864E+03 -.127E+02 0.144E-13 -.864E+03 -.167E+00 0.000E+00 0.110E+00 0.129E-02 0.745E-12 -.655E-03 -.668E+02 0.735E-11 0.288E+03 0.670E+02 -.531E-13 -.287E+03 -.157E+00 0.000E+00 -.794E+00 0.414E-03 0.526E-12 0.113E-02 -.480E+02 -.545E+02 0.622E+03 0.485E+02 0.547E+02 -.621E+03 -.339E+00 -.243E+00 -.693E+00 -.112E-02 0.358E-03 -.522E-04 -.480E+02 0.545E+02 0.622E+03 0.485E+02 -.547E+02 -.621E+03 -.339E+00 0.243E+00 -.693E+00 -.112E-02 -.358E-03 -.522E-04 0.131E+02 0.214E-11 0.100E+04 -.126E+02 0.891E-15 -.100E+04 -.596E+00 0.000E+00 0.556E+00 -.353E-03 -.965E-12 0.736E-03 0.274E+02 0.208E-11 0.110E+04 -.279E+02 -.111E-13 -.110E+04 0.559E+00 0.000E+00 0.619E+00 -.257E-03 -.686E-12 0.183E-03 0.479E+02 -.345E+02 0.110E+04 -.484E+02 0.349E+02 -.110E+04 0.524E+00 -.386E+00 0.102E+01 0.328E-03 0.287E-03 -.137E-02 0.479E+02 0.345E+02 0.110E+04 -.484E+02 -.349E+02 -.110E+04 0.524E+00 0.386E+00 0.102E+01 0.328E-03 -.287E-03 -.137E-02 -.140E+03 -.144E+03 -.144E+03 0.166E+03 0.173E+03 0.162E+03 -.256E+02 -.292E+02 -.181E+02 0.233E-02 -.779E-03 0.112E-02 -.140E+03 0.144E+03 -.144E+03 0.166E+03 -.173E+03 0.162E+03 -.256E+02 0.292E+02 -.181E+02 0.233E-02 0.779E-03 0.112E-02 -.128E+03 0.247E+03 -.281E+02 0.155E+03 -.283E+03 0.339E+02 -.270E+02 0.360E+02 -.583E+01 0.514E-03 -.164E-04 0.915E-03 -.128E+03 -.247E+03 -.281E+02 0.155E+03 0.283E+03 0.339E+02 -.270E+02 -.360E+02 -.583E+01 0.514E-03 0.164E-04 0.915E-03 0.236E+03 0.622E+02 -.131E+03 -.278E+03 -.688E+02 0.147E+03 0.425E+02 0.655E+01 -.161E+02 -.625E-04 -.167E-02 0.863E-03 0.236E+03 -.622E+02 -.131E+03 -.278E+03 0.688E+02 0.147E+03 0.425E+02 -.655E+01 -.161E+02 -.625E-04 0.167E-02 0.863E-03 -.907E+02 -.199E+03 -.855E+02 0.105E+03 0.237E+03 0.971E+02 -.142E+02 -.380E+02 -.117E+02 0.529E-04 -.119E-02 0.716E-03 -.907E+02 0.199E+03 -.855E+02 0.105E+03 -.237E+03 0.971E+02 -.142E+02 0.380E+02 -.117E+02 0.529E-04 0.119E-02 0.716E-03 -.622E+02 0.216E+03 -.650E+02 0.702E+02 -.256E+03 0.766E+02 -.800E+01 0.399E+02 -.117E+02 -.157E-03 -.489E-02 0.128E-02 -.622E+02 -.216E+03 -.650E+02 0.702E+02 0.256E+03 0.766E+02 -.800E+01 -.399E+02 -.117E+02 -.157E-03 0.489E-02 0.128E-02 0.203E+03 -.339E+02 0.100E+02 -.241E+03 0.455E+02 -.294E+01 0.376E+02 -.116E+02 -.715E+01 -.465E-02 0.199E-02 0.119E-02 0.203E+03 0.339E+02 0.100E+02 -.241E+03 -.455E+02 -.294E+01 0.376E+02 0.116E+02 -.715E+01 -.465E-02 -.199E-02 0.119E-02 0.155E+02 -.198E+02 0.611E+03 -.208E+02 0.303E+02 -.644E+03 0.528E+01 -.105E+02 0.328E+02 0.990E-03 -.991E-03 0.642E-03 0.155E+02 0.198E+02 0.611E+03 -.208E+02 -.303E+02 -.644E+03 0.528E+01 0.105E+02 0.328E+02 0.990E-03 0.991E-03 0.642E-03 -.673E+02 0.183E+02 0.653E+03 0.753E+02 -.173E+02 -.694E+03 -.800E+01 -.100E+01 0.412E+02 0.163E-02 0.115E-03 -.661E-02 -.673E+02 -.183E+02 0.653E+03 0.753E+02 0.173E+02 -.694E+03 -.800E+01 0.100E+01 0.412E+02 0.163E-02 -.115E-03 -.661E-02 0.130E+03 -.200E-11 -.165E+03 -.943E+02 0.747E-14 0.181E+03 -.362E+02 0.000E+00 -.160E+02 -.206E-02 0.235E-12 0.355E-02 -.372E+02 0.451E+02 0.627E+03 0.592E+02 -.273E+02 -.632E+03 -.220E+02 -.178E+02 0.543E+01 0.317E-03 -.141E-02 -.943E-03 -.372E+02 -.451E+02 0.627E+03 0.592E+02 0.273E+02 -.632E+03 -.220E+02 0.178E+02 0.543E+01 0.317E-03 0.141E-02 -.943E-03 -.187E+03 -.113E+03 -.222E+03 0.209E+03 0.110E+03 0.258E+03 -.219E+02 0.278E+01 -.368E+02 -.137E-02 0.514E-03 0.144E-02 -.187E+03 0.113E+03 -.222E+03 0.209E+03 -.110E+03 0.258E+03 -.219E+02 -.278E+01 -.368E+02 -.137E-02 -.514E-03 0.144E-02 -.228E+02 0.156E+03 -.303E+03 -.547E+01 -.148E+03 0.329E+03 0.283E+02 -.797E+01 -.258E+02 0.235E-02 -.106E-02 0.301E-02 -.228E+02 -.156E+03 -.303E+03 -.547E+01 0.148E+03 0.329E+03 0.283E+02 0.797E+01 -.258E+02 0.235E-02 0.106E-02 0.301E-02 0.480E+02 0.672E+02 0.541E+03 -.580E+02 -.424E+02 -.557E+03 0.998E+01 -.249E+02 0.160E+02 0.359E-03 -.475E-03 0.777E-03 0.480E+02 -.672E+02 0.541E+03 -.580E+02 0.424E+02 -.557E+03 0.998E+01 0.249E+02 0.160E+02 0.359E-03 0.475E-03 0.777E-03 0.731E+02 -.250E+03 -.649E+03 -.835E+02 0.285E+03 0.638E+03 0.104E+02 -.346E+02 0.116E+02 0.358E-03 -.727E-03 0.267E-03 0.731E+02 0.250E+03 -.649E+03 -.835E+02 -.285E+03 0.638E+03 0.104E+02 0.346E+02 0.116E+02 0.358E-03 0.727E-03 0.267E-03 0.133E+03 0.287E+03 -.749E+03 -.149E+03 -.321E+03 0.743E+03 0.162E+02 0.336E+02 0.608E+01 0.178E-02 0.677E-03 0.252E-02 0.133E+03 -.287E+03 -.749E+03 -.149E+03 0.321E+03 0.743E+03 0.162E+02 -.336E+02 0.608E+01 0.178E-02 -.677E-03 0.252E-02 -.261E+03 0.207E+02 -.652E+03 0.297E+03 -.156E+02 0.639E+03 -.362E+02 -.516E+01 0.136E+02 -.167E-03 -.861E-03 0.323E-02 -.261E+03 -.207E+02 -.652E+03 0.297E+03 0.156E+02 0.639E+03 -.362E+02 0.516E+01 0.136E+02 -.167E-03 0.861E-03 0.323E-02 0.183E+03 -.197E+03 -.724E+03 -.204E+03 0.225E+03 0.716E+03 0.208E+02 -.279E+02 0.818E+01 0.897E-03 -.412E-03 0.236E-02 0.183E+03 0.197E+03 -.724E+03 -.204E+03 -.225E+03 0.716E+03 0.208E+02 0.279E+02 0.818E+01 0.897E-03 0.412E-03 0.236E-02 0.134E+03 0.221E+03 -.661E+03 -.151E+03 -.247E+03 0.650E+03 0.171E+02 0.264E+02 0.111E+02 0.620E-03 -.246E-03 0.152E-02 0.134E+03 -.221E+03 -.661E+03 -.151E+03 0.247E+03 0.650E+03 0.171E+02 -.264E+02 0.111E+02 0.620E-03 0.246E-03 0.152E-02 -.280E+03 0.537E+02 -.748E+03 0.320E+03 -.611E+02 0.742E+03 -.400E+02 0.746E+01 0.515E+01 0.124E-02 -.153E-02 0.109E-02 -.280E+03 -.537E+02 -.748E+03 0.320E+03 0.611E+02 0.742E+03 -.400E+02 -.746E+01 0.515E+01 0.124E-02 0.153E-02 0.109E-02 -.783E+00 0.479E+02 -.125E+04 0.541E+01 -.470E+02 0.131E+04 -.464E+01 -.980E+00 -.531E+02 0.475E-03 0.292E-03 -.525E-03 -.783E+00 -.479E+02 -.125E+04 0.541E+01 0.470E+02 0.131E+04 -.464E+01 0.980E+00 -.531E+02 0.475E-03 -.292E-03 -.525E-03 0.327E+02 0.208E+02 -.125E+04 -.398E+02 -.217E+02 0.130E+04 0.714E+01 0.943E+00 -.536E+02 -.608E-04 -.760E-04 -.262E-02 0.327E+02 -.208E+02 -.125E+04 -.398E+02 0.217E+02 0.130E+04 0.714E+01 -.943E+00 -.536E+02 -.608E-04 0.760E-04 -.262E-02 -.129E+03 0.203E-11 -.599E+03 0.979E+02 -.281E-13 0.581E+03 0.312E+02 0.000E+00 0.185E+02 -.877E-03 -.867E-12 -.440E-02 0.139E+03 -.680E-12 -.260E+03 -.104E+03 -.644E-14 0.269E+03 -.354E+02 0.000E+00 -.863E+01 0.131E-03 -.113E-11 0.859E-03 -.144E+03 -.261E-11 -.570E+03 0.113E+03 0.187E-13 0.559E+03 0.308E+02 0.000E+00 0.105E+02 -.728E-03 0.172E-12 0.108E-02 -.225E+01 -.660E+02 0.901E+03 -.603E+01 0.984E+02 -.907E+03 0.829E+01 -.324E+02 0.561E+01 -.318E-03 -.313E-03 -.165E-03 -.225E+01 0.660E+02 0.901E+03 -.603E+01 -.984E+02 -.907E+03 0.829E+01 0.324E+02 0.561E+01 -.318E-03 0.313E-03 -.165E-03 0.124E+03 -.128E+03 -.572E+03 -.124E+03 0.127E+03 0.534E+03 -.521E+00 0.796E+00 0.384E+02 0.407E-03 -.109E-02 -.276E-03 0.124E+03 0.128E+03 -.572E+03 -.124E+03 -.127E+03 0.534E+03 -.521E+00 -.796E+00 0.384E+02 0.407E-03 0.109E-02 -.276E-03 0.101E+03 0.168E+03 -.539E+03 -.108E+03 -.169E+03 0.504E+03 0.713E+01 0.120E+01 0.356E+02 0.108E-02 -.556E-03 0.225E-02 0.101E+03 -.168E+03 -.539E+03 -.108E+03 0.169E+03 0.504E+03 0.713E+01 -.120E+01 0.356E+02 0.108E-02 0.556E-03 0.225E-02 0.139E+02 0.465E+01 0.865E+03 0.718E+01 0.511E+01 -.842E+03 -.210E+02 -.974E+01 -.238E+02 -.486E-03 0.697E-03 0.316E-03 0.139E+02 -.465E+01 0.865E+03 0.718E+01 -.511E+01 -.842E+03 -.210E+02 0.974E+01 -.238E+02 -.486E-03 -.697E-03 0.316E-03 0.621E+02 0.128E-12 0.276E+03 -.391E+02 0.533E-14 -.244E+03 -.230E+02 0.000E+00 -.322E+02 -.163E-02 -.568E-12 -.249E-03 -.133E+03 -.170E-11 -.943E+03 0.137E+03 0.396E-15 0.903E+03 -.356E+01 0.000E+00 0.399E+02 -.729E-02 0.171E-12 0.125E-02 0.409E+02 -.331E-12 0.885E+02 -.427E+02 -.323E-14 -.968E+02 0.172E+01 0.000E+00 0.831E+01 -.888E-04 0.712E-13 0.221E-04 0.907E+02 -.363E-13 -.899E+02 -.979E+02 -.417E-15 0.944E+02 0.716E+01 0.000E+00 -.455E+01 -.358E-04 -.291E-13 0.265E-03 0.534E+02 0.102E+02 0.150E+03 -.592E+02 -.104E+02 -.154E+03 0.578E+01 0.179E+00 0.381E+01 -.117E-03 -.899E-05 -.864E-04 0.534E+02 -.102E+02 0.150E+03 -.592E+02 0.104E+02 -.154E+03 0.578E+01 -.179E+00 0.381E+01 -.117E-03 0.899E-05 -.864E-04 -.166E+01 0.535E+02 0.307E+02 0.149E+01 -.588E+02 -.255E+02 0.135E+00 0.527E+01 -.519E+01 -.217E-04 -.126E-03 0.103E-03 -.166E+01 -.535E+02 0.307E+02 0.149E+01 0.588E+02 -.255E+02 0.135E+00 -.527E+01 -.519E+01 -.217E-04 0.126E-03 0.103E-03 -.427E+02 -.746E+01 0.730E+02 0.456E+02 0.588E+01 -.805E+02 -.286E+01 0.162E+01 0.754E+01 -.132E-03 -.616E-04 0.877E-04 -.427E+02 0.746E+01 0.730E+02 0.456E+02 -.588E+01 -.805E+02 -.286E+01 -.162E+01 0.754E+01 -.132E-03 0.616E-04 0.877E-04 0.200E+02 -.447E+02 -.176E+02 -.270E+02 0.481E+02 0.170E+02 0.704E+01 -.340E+01 0.563E+00 0.518E-04 -.141E-03 0.116E-03 0.200E+02 0.447E+02 -.176E+02 -.270E+02 -.481E+02 0.170E+02 0.704E+01 0.340E+01 0.563E+00 0.518E-04 0.141E-03 0.116E-03 -.648E+02 0.267E+02 -.638E+02 0.727E+02 -.257E+02 0.655E+02 -.786E+01 -.107E+01 -.168E+01 0.459E-04 -.134E-03 0.161E-03 -.648E+02 -.267E+02 -.638E+02 0.727E+02 0.257E+02 0.655E+02 -.786E+01 0.107E+01 -.168E+01 0.459E-04 0.134E-03 0.161E-03 -.388E+01 0.523E+02 0.521E+02 0.302E+01 -.563E+02 -.594E+02 0.893E+00 0.392E+01 0.723E+01 -.438E-05 -.216E-03 0.118E-03 -.388E+01 -.523E+02 0.521E+02 0.302E+01 0.563E+02 -.594E+02 0.893E+00 -.392E+01 0.723E+01 -.438E-05 0.216E-03 0.118E-03 0.901E+01 0.884E+02 0.980E+02 -.911E+01 -.964E+02 -.994E+02 0.117E+00 0.787E+01 0.134E+01 0.505E-04 -.101E-03 0.124E-03 0.901E+01 -.884E+02 0.980E+02 -.911E+01 0.964E+02 -.994E+02 0.117E+00 -.787E+01 0.134E+01 0.505E-04 0.101E-03 0.124E-03 -.152E+02 0.278E+01 0.137E+02 0.188E+02 -.161E+01 -.761E+01 -.349E+01 -.119E+01 -.603E+01 0.854E-04 0.431E-05 0.373E-03 -.152E+02 -.278E+01 0.137E+02 0.188E+02 0.161E+01 -.761E+01 -.349E+01 0.119E+01 -.603E+01 0.854E-04 -.431E-05 0.373E-03 -.348E+02 0.260E-12 -.219E+03 0.356E+02 0.118E-14 0.228E+03 -.738E+00 0.000E+00 -.851E+01 -.119E-03 -.151E-12 -.550E-04 -.949E+02 0.424E-12 -.577E+02 0.103E+03 0.293E-14 0.542E+02 -.781E+01 0.000E+00 0.352E+01 -.584E-03 -.128E-12 0.228E-03 0.440E+02 -.143E-12 0.533E+02 -.467E+02 0.316E-14 -.609E+02 0.271E+01 0.000E+00 0.765E+01 -.165E-04 -.172E-12 -.155E-03 -.394E+02 0.302E-12 -.180E+03 0.404E+02 0.177E-14 0.187E+03 -.101E+01 0.000E+00 -.701E+01 -.238E-03 0.400E-13 0.124E-03 0.935E+02 -.220E-12 -.115E+03 -.100E+03 -.458E-15 0.120E+03 0.667E+01 0.000E+00 -.521E+01 -.843E-04 -.118E-12 0.258E-03 -.105E+03 -.761E-13 -.528E+02 0.113E+03 -.444E-15 0.492E+02 -.766E+01 0.000E+00 0.369E+01 -.233E-03 -.129E-14 0.156E-03 -.508E+02 0.218E+02 0.968E+02 0.559E+02 -.242E+02 -.930E+02 -.510E+01 0.235E+01 -.380E+01 -.891E-04 -.441E-04 -.504E-04 -.508E+02 -.218E+02 0.968E+02 0.559E+02 0.242E+02 -.930E+02 -.510E+01 -.235E+01 -.380E+01 -.891E-04 0.441E-04 -.504E-04 0.197E+02 0.489E+02 0.193E+03 -.218E+02 -.550E+02 -.197E+03 0.210E+01 0.611E+01 0.401E+01 -.195E-04 0.313E-04 0.130E-04 0.197E+02 -.489E+02 0.193E+03 -.218E+02 0.550E+02 -.197E+03 0.210E+01 -.611E+01 0.401E+01 -.195E-04 -.313E-04 0.130E-04 0.628E+02 -.187E+02 -.167E+03 -.695E+02 0.168E+02 0.171E+03 0.664E+01 0.185E+01 -.445E+01 0.141E-04 -.190E-03 0.113E-03 0.628E+02 0.187E+02 -.167E+03 -.695E+02 -.168E+02 0.171E+03 0.664E+01 -.185E+01 -.445E+01 0.141E-04 0.190E-03 0.113E-03 -.959E+01 -.459E+02 -.162E+03 0.153E+02 0.493E+02 0.166E+03 -.576E+01 -.336E+01 -.382E+01 0.663E-05 -.152E-03 0.876E-04 -.959E+01 0.459E+02 -.162E+03 0.153E+02 -.493E+02 0.166E+03 -.576E+01 0.336E+01 -.382E+01 0.663E-05 0.152E-03 0.876E-04 0.451E+02 0.162E+02 -.188E+03 -.497E+02 -.135E+02 0.194E+03 0.465E+01 -.265E+01 -.618E+01 -.586E-04 -.611E-04 0.416E-03 0.451E+02 -.162E+02 -.188E+03 -.497E+02 0.135E+02 0.194E+03 0.465E+01 0.265E+01 -.618E+01 -.586E-04 0.611E-04 0.416E-03 -.114E+02 0.502E+02 -.134E+03 0.170E+02 -.534E+02 0.137E+03 -.559E+01 0.317E+01 -.227E+01 0.225E-03 -.202E-03 0.328E-03 -.114E+02 -.502E+02 -.134E+03 0.170E+02 0.534E+02 0.137E+03 -.559E+01 -.317E+01 -.227E+01 0.225E-03 0.202E-03 0.328E-03 0.176E+02 0.693E+02 0.167E+03 -.189E+02 -.769E+02 -.169E+03 0.128E+01 0.756E+01 0.165E+01 -.772E-05 0.470E-04 -.267E-04 0.176E+02 -.693E+02 0.167E+03 -.189E+02 0.769E+02 -.169E+03 0.128E+01 -.756E+01 0.165E+01 -.772E-05 -.470E-04 -.267E-04 0.457E+02 -.372E+02 0.198E+03 -.501E+02 0.421E+02 -.203E+03 0.442E+01 -.488E+01 0.437E+01 0.631E-04 -.126E-03 0.101E-04 0.457E+02 0.372E+02 0.198E+03 -.501E+02 -.421E+02 -.203E+03 0.442E+01 0.488E+01 0.437E+01 0.631E-04 0.126E-03 0.101E-04 -.169E+02 0.586E-12 0.146E+03 0.197E+02 0.155E-14 -.153E+03 -.277E+01 0.000E+00 0.678E+01 0.357E-04 -.130E-12 -.193E-03 0.633E+02 -.637E-13 -.207E+03 -.708E+02 -.184E-15 0.211E+03 0.749E+01 0.000E+00 -.408E+01 -.458E-04 0.370E-13 0.906E-04 0.850E+02 0.135E-12 0.525E+02 -.933E+02 -.722E-15 -.531E+02 0.823E+01 0.000E+00 0.572E+00 0.841E-04 -.341E-13 -.612E-04 -.819E+02 0.182E-12 -.208E+03 0.883E+02 -.225E-14 0.214E+03 -.648E+01 0.000E+00 -.553E+01 0.143E-03 -.168E-13 0.498E-03 ----------------------------------------------------------------------------------------------- 0.657E+02 0.534E-10 0.132E+03 0.384E-12 0.126E-13 0.625E-12 -.657E+02 0.000E+00 -.132E+03 0.825E-02 0.653E-11 0.351E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.93603 8.02780 1.57788 0.004102 0.000000 -0.010986 4.45585 8.02780 4.09459 -0.001744 0.000000 -0.000627 5.59126 13.19225 4.55425 0.001098 0.004594 0.000221 5.59126 2.86335 4.55425 0.001098 -0.004594 0.000221 0.03243 0.00000 4.20399 -0.004184 0.000000 0.000738 3.42063 0.00000 1.33944 -0.003568 0.000000 0.002621 2.87655 4.95595 2.18691 -0.003844 -0.004103 0.002762 2.87655 11.09965 2.18691 -0.003844 0.004103 0.002762 8.87957 12.18519 3.26368 0.000603 -0.014671 -0.008287 8.87957 3.87041 3.26368 0.000603 0.014671 -0.008287 1.39433 12.18548 7.97584 0.005589 0.000506 0.000609 1.39433 3.87012 7.97584 0.005589 -0.000506 0.000609 8.39547 0.00000 8.23310 0.020759 0.000000 0.007805 3.46668 8.02780 7.98813 -0.000092 0.000000 -0.012570 6.15273 11.80864 8.21193 0.008165 -0.016805 0.006491 6.15273 4.24696 8.21193 0.008165 0.016805 0.006491 8.52662 13.35791 6.15601 0.041995 -0.015119 -0.008309 8.52662 2.69769 6.15601 0.041995 0.015119 -0.008309 3.78695 10.75452 5.95055 0.018854 -0.016308 0.008534 3.78695 5.30108 5.95055 0.018854 0.016308 0.008534 8.52487 13.27908 9.89784 -0.004610 0.001860 0.054000 8.52487 2.77652 9.89784 -0.004610 -0.001860 0.054000 3.56065 10.76088 9.81977 -0.008014 -0.010860 0.016037 3.56065 5.29472 9.81977 -0.008014 0.010860 0.016037 1.37583 8.02780 2.79812 -0.000436 0.000000 -0.008606 7.54370 8.02780 4.89812 0.007187 0.000000 -0.004735 2.77298 14.11968 3.69260 -0.003645 -0.001598 -0.002204 2.77298 1.93592 3.69260 -0.003645 0.001598 -0.002204 6.45474 0.00000 1.99066 0.004532 0.000000 -0.004718 0.41702 0.00000 1.02304 -0.000682 0.000000 -0.000934 5.69428 5.70251 1.18211 -0.000149 0.006591 -0.006354 5.69428 10.35309 1.18211 -0.000149 -0.006591 -0.006354 4.74167 11.67707 6.60074 0.049077 0.017391 0.042357 4.74167 4.37853 6.60074 0.049077 -0.017391 0.042357 9.48611 12.28015 6.44047 0.009602 0.003004 0.003654 9.48611 3.77545 6.44047 0.009602 -0.003004 0.003654 7.18587 13.06237 6.66176 -0.030505 0.001581 0.001950 7.18587 2.99323 6.66176 -0.030505 -0.001581 0.001950 9.03402 14.68256 6.61125 -0.000836 -0.000423 -0.003158 9.03402 1.37304 6.61125 -0.000836 0.000423 -0.003158 3.98039 9.36338 6.41571 -0.010408 -0.014147 0.013939 3.98039 6.69222 6.41571 -0.010408 0.014147 0.013939 2.37644 11.21388 6.20293 -0.038321 0.001184 -0.017887 2.37644 4.84172 6.20293 -0.038321 -0.001184 -0.017887 8.41733 13.48709 4.62784 -0.011705 0.015650 0.014741 8.41733 2.56851 4.62784 -0.011705 -0.015650 0.014741 4.03573 10.77911 4.47183 -0.016599 -0.001278 -0.048510 4.03573 5.27649 4.47183 -0.016599 0.001278 -0.048510 1.50706 8.02780 7.10819 -0.017799 0.000000 0.002448 7.79492 10.50673 3.21488 0.040189 0.010886 -0.004264 7.79492 5.54887 3.21488 0.040189 -0.010886 -0.004264 2.08947 14.01770 7.10309 0.014096 0.012441 0.003189 2.08947 2.03790 7.10309 0.014096 -0.012441 0.003189 7.28601 10.14153 7.49086 0.012106 -0.009441 -0.008981 7.28601 5.91407 7.49086 0.012106 0.009441 -0.008981 0.80513 10.99543 4.01063 -0.013360 0.018187 -0.032352 0.80513 5.06017 4.01063 -0.013360 -0.018187 -0.032352 2.96292 11.99325 9.17339 0.004358 0.009681 -0.011731 2.96292 4.06235 9.17339 0.004358 -0.009681 -0.011731 7.74740 12.06513 9.42963 -0.000212 0.021011 -0.030453 7.74740 3.99047 9.42963 -0.000212 -0.021011 -0.030453 0.24327 13.24446 9.19927 -0.011601 -0.004383 -0.000401 0.24327 2.81114 9.19927 -0.011601 0.004383 -0.000401 7.77370 14.50634 9.38007 0.003315 -0.026835 0.010523 7.77370 1.54926 9.38007 0.003315 0.026835 0.010523 2.84389 9.56862 9.15298 0.008796 0.002096 0.010914 2.84389 6.48698 9.15298 0.008796 -0.002096 0.010914 4.99529 10.71078 9.41904 0.003079 0.015001 -0.008985 4.99529 5.34482 9.41904 0.003079 -0.015001 -0.008985 8.64946 13.31705 11.33243 -0.000867 0.020404 -0.033021 8.64946 2.73855 11.33243 -0.000867 -0.020404 -0.033021 3.36864 10.73515 11.24353 -0.003221 -0.005585 -0.017044 3.36864 5.32045 11.24353 -0.003221 0.005585 -0.017044 5.35507 8.02780 8.72664 -0.032750 0.000000 -0.007513 6.51906 0.00000 7.33423 -0.013676 0.000000 -0.003282 0.74867 0.00000 8.81548 -0.001898 0.000000 -0.011408 0.59459 2.95671 2.00647 -0.010829 0.018174 -0.005460 0.59459 13.09889 2.00647 -0.010829 -0.018174 -0.005460 5.28405 13.63826 8.73510 0.000647 -0.000234 0.010467 5.28405 2.41734 8.73510 0.000647 0.000234 0.010467 0.41583 10.38668 8.61170 0.006334 -0.004909 0.005458 0.41583 5.66892 8.61170 0.006334 0.004909 0.005458 7.29824 3.10911 2.05902 0.008795 0.001496 0.008907 7.29824 12.94649 2.05902 0.008795 -0.001496 0.008907 5.35013 0.00000 4.81099 0.011267 0.000000 0.006135 0.99869 0.00000 11.39774 0.016470 0.000000 -0.048673 1.28696 8.02780 6.16461 -0.005176 0.000000 0.005142 0.67245 8.02780 7.60638 0.001896 0.000000 0.002098 6.95007 10.46301 2.66450 -0.024314 -0.003803 -0.005797 6.95007 5.59259 2.66450 -0.024314 0.003803 -0.005797 7.76062 9.78636 3.90464 -0.010339 -0.010705 0.004404 7.76062 6.26924 3.90464 -0.010339 0.010705 0.004404 2.40439 13.83368 6.19609 -0.009142 -0.000580 0.002269 2.40439 2.22192 6.19609 -0.009142 0.000580 0.002269 1.20199 14.44242 6.99588 -0.004113 0.001252 0.000500 1.20199 1.61318 6.99588 -0.004113 -0.001252 0.000500 8.24707 10.26020 7.66796 0.005777 -0.000287 0.009484 8.24707 5.79540 7.66796 0.005777 0.000287 0.009484 7.20383 9.68427 6.63330 0.009929 0.000212 0.004417 7.20383 6.37133 6.63330 0.009929 -0.000212 0.004417 0.79654 10.02286 3.85535 0.003184 -0.015753 0.001796 0.79654 6.03274 3.85535 0.003184 0.015753 0.001796 1.31461 11.14456 4.87264 0.011727 0.002087 0.030419 1.31461 4.91104 4.87264 0.011727 -0.002087 0.030419 5.46017 8.02780 9.69181 0.005185 0.000000 0.012352 6.24377 8.02780 8.34306 0.031509 0.000000 -0.026784 6.17552 0.00000 6.41618 -0.010520 0.000000 0.003838 0.90821 0.00000 9.81026 -0.008014 0.000000 0.024456 5.74194 0.00000 7.91761 0.001213 0.000000 -0.011889 1.62286 0.00000 8.39918 -0.000284 0.000000 -0.008464 1.35436 2.59826 2.57328 0.010545 -0.008005 0.010684 1.35436 13.45734 2.57328 0.010545 0.008005 0.010684 0.32357 2.14667 1.49205 -0.005285 -0.007800 -0.002792 0.32357 13.90893 1.49205 -0.005285 0.007800 -0.002792 4.50806 13.42661 9.29618 -0.010346 -0.002871 -0.006599 4.50806 2.62899 9.29618 -0.010346 0.002871 -0.006599 6.01259 14.06819 9.25810 0.001084 -0.000877 -0.007713 6.01259 1.98741 9.25810 0.001084 0.000877 -0.007713 9.47717 10.69715 9.37088 0.004108 0.004964 0.013372 9.47717 5.35845 9.37088 0.004108 -0.004964 0.013372 1.24775 9.92441 8.96944 0.001403 0.004058 -0.005442 1.24775 6.13119 8.96944 0.001403 -0.004058 -0.005442 7.12182 2.16137 1.83450 -0.005423 -0.004208 -0.002046 7.12182 13.89423 1.83450 -0.005423 0.004208 -0.002046 6.73722 3.70200 1.50332 -0.006859 0.005563 0.000449 6.73722 12.35360 1.50332 -0.006859 -0.005563 0.000449 5.70356 0.00000 3.87612 -0.000868 0.000000 0.006405 0.16057 0.00000 11.88707 -0.066630 0.000000 0.030131 4.37681 0.00000 4.72158 -0.014277 0.000000 0.004707 1.71951 0.00000 12.04357 -0.001342 0.000000 0.022797 ----------------------------------------------------------------------------------- total drift: -0.024472 0.000000 0.021688 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4646661777 eV energy without entropy= -680.4646661777 energy(sigma->0) = -680.46466618 d Force = 0.6969422E-03[ 0.594E-03, 0.800E-03] d Energy = 0.6871029E-03 0.984E-05 d Force = 0.2463503E+01[ 0.247E+01, 0.246E+01] d Ewald = 0.2463503E+01 0.321E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000687 1 .order -0.000697 -0.000800 -0.000594 (g-gl).g = 0.579E-02 g.g = 0.587E-02 gl.gl = 0.431E-02 g(Force) = 0.587E-02 g(Stress)= 0.000E+00 ortho = 0.126E-03 gamma = 1.34459 trial = 0.13263 opt step = 0.51350 (harmonic = 0.51350) maximal distance =0.00688742 next E = -680.465528 (d E = -0.00155) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1112279E-02 (-0.1394263E+00) number of electron 560.0000005 magnetization augmentation part 34.9596832 magnetization free energy = -0.670929944461E+03 energy without entropy= -0.670929944461E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2854824E-02 (-0.3220289E-02) number of electron 560.0000005 magnetization augmentation part 34.9601886 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9169 0.9169 free energy = -0.670932799285E+03 energy without entropy= -0.670932799285E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1738175E-03 (-0.7950279E-04) number of electron 560.0000005 magnetization augmentation part 34.9598125 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5073 0.9752 2.0394 free energy = -0.670932625467E+03 energy without entropy= -0.670932625467E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1169749E-04 (-0.9544140E-04) number of electron 560.0000005 magnetization augmentation part 34.9595807 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2764 2.1585 0.8353 0.8353 free energy = -0.670932613770E+03 energy without entropy= -0.670932613770E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1556019E-04 (-0.1729727E-04) number of electron 560.0000005 magnetization augmentation part 34.9596475 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3023 2.4798 0.8646 0.9325 0.9325 free energy = -0.670932598210E+03 energy without entropy= -0.670932598210E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1276690E-05 (-0.5912787E-05) number of electron 560.0000005 magnetization augmentation part 34.9596475 magnetization free energy = -0.670932596933E+03 energy without entropy= -0.670932596933E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1071 2 -39.8163 3 -39.5837 4 -39.5837 5 -39.9284 6 -40.5886 7 -40.5012 8 -40.5012 9 -44.2111 10 -44.2111 11 -42.3916 12 -42.3916 13 -42.3440 14 -42.3746 15 -42.3180 16 -42.3180 17 -99.0802 18 -99.0802 19 -98.7409 20 -98.7409 21 -97.1085 22 -97.1085 23 -97.2003 24 -97.2003 25 -98.1877 26 -98.3708 27 -98.1929 28 -98.1929 29 -98.1054 30 -97.5110 31 -98.1393 32 -98.1393 33 -78.2757 34 -78.2757 35 -78.5302 36 -78.5302 37 -78.5199 38 -78.5199 39 -78.6968 40 -78.6968 41 -78.2907 42 -78.2907 43 -78.4282 44 -78.4282 45 -78.9796 46 -78.9796 47 -78.2632 48 -78.2632 49 -79.3809 50 -80.3032 51 -80.3032 52 -78.9201 53 -78.9201 54 -79.0274 55 -79.0274 56 -79.9905 57 -79.9905 58 -77.0077 59 -77.0077 60 -76.8900 61 -76.8900 62 -76.8353 63 -76.8353 64 -77.0046 65 -77.0046 66 -77.1839 67 -77.1839 68 -76.9126 69 -76.9126 70 -76.1855 71 -76.1855 72 -76.2766 73 -76.2766 74 -78.5407 75 -78.6468 76 -77.9838 77 -80.2178 78 -80.2178 79 -78.1563 80 -78.1563 81 -78.5253 82 -78.5253 83 -80.3650 84 -80.3650 85 -79.5610 86 -77.9457 87 -43.4439 88 -43.2089 89 -43.3232 90 -43.3232 91 -43.5491 92 -43.5491 93 -42.7838 94 -42.7838 95 -42.4282 96 -42.4282 97 -42.4548 98 -42.4548 99 -42.9091 100 -42.9091 101 -43.6384 102 -43.6384 103 -42.6628 104 -42.6628 105 -42.3543 106 -42.5060 107 -42.3606 108 -40.8718 109 -42.5824 110 -42.2757 111 -43.2359 112 -43.2359 113 -43.4093 114 -43.4093 115 -41.7558 116 -41.7558 117 -41.4337 118 -41.4337 119 -42.1417 120 -42.1417 121 -41.3563 122 -41.3563 123 -43.6810 124 -43.6810 125 -43.7916 126 -43.7916 127 -42.8955 128 -41.7405 129 -43.4431 130 -42.0221 E-fermi : -2.6625 XC(G=0): -3.8743 alpha+bet : -3.0568 Fermi energy: -2.6624589844 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8079 2.00000 2 -33.3035 2.00000 3 -33.2236 2.00000 4 -33.2235 2.00000 5 -32.6443 2.00000 6 -32.5444 2.00000 7 -32.3266 2.00000 8 -32.3261 2.00000 9 -27.5128 2.00000 10 -27.5055 2.00000 11 -27.1044 2.00000 12 -27.0967 2.00000 13 -25.5586 2.00000 14 -25.5523 2.00000 15 -25.4539 2.00000 16 -25.4484 2.00000 17 -25.0015 2.00000 18 -24.9996 2.00000 19 -24.7973 2.00000 20 -24.7945 2.00000 21 -24.7626 2.00000 22 -24.7607 2.00000 23 -24.5121 2.00000 24 -24.5103 2.00000 25 -24.2358 2.00000 26 -24.0970 2.00000 27 -23.7437 2.00000 28 -23.7144 2.00000 29 -23.7043 2.00000 30 -23.6892 2.00000 31 -23.4068 2.00000 32 -23.3523 2.00000 33 -23.3381 2.00000 34 -23.3136 2.00000 35 -23.3062 2.00000 36 -23.2660 2.00000 37 -23.2031 2.00000 38 -23.1888 2.00000 39 -23.0867 2.00000 40 -23.0801 2.00000 41 -23.0281 2.00000 42 -22.9679 2.00000 43 -22.9096 2.00000 44 -22.8982 2.00000 45 -22.8499 2.00000 46 -22.7708 2.00000 47 -22.7706 2.00000 48 -22.7514 2.00000 49 -22.7504 2.00000 50 -22.4108 2.00000 51 -21.4761 2.00000 52 -21.4661 2.00000 53 -21.4086 2.00000 54 -21.4042 2.00000 55 -21.3614 2.00000 56 -21.3457 2.00000 57 -21.3234 2.00000 58 -21.3029 2.00000 59 -21.2748 2.00000 60 -21.2589 2.00000 61 -21.2403 2.00000 62 -21.2299 2.00000 63 -18.0057 2.00000 64 -17.8944 2.00000 65 -17.8256 2.00000 66 -17.7939 2.00000 67 -17.7784 2.00000 68 -17.6856 2.00000 69 -17.6715 2.00000 70 -17.3204 2.00000 71 -17.2488 2.00000 72 -17.1798 2.00000 73 -17.1579 2.00000 74 -16.8320 2.00000 75 -16.7865 2.00000 76 -16.7670 2.00000 77 -16.7409 2.00000 78 -16.7258 2.00000 79 -16.7174 2.00000 80 -16.6524 2.00000 81 -16.6507 2.00000 82 -16.5421 2.00000 83 -16.1707 2.00000 84 -16.1608 2.00000 85 -16.0806 2.00000 86 -16.0721 2.00000 87 -16.0453 2.00000 88 -16.0257 2.00000 89 -15.8885 2.00000 90 -15.8716 2.00000 91 -15.8499 2.00000 92 -15.8428 2.00000 93 -15.8303 2.00000 94 -15.8247 2.00000 95 -13.4759 2.00000 96 -13.3205 2.00000 97 -13.2039 2.00000 98 -13.1205 2.00000 99 -12.9993 2.00000 100 -12.8301 2.00000 101 -12.6630 2.00000 102 -12.5659 2.00000 103 -12.4176 2.00000 104 -12.3675 2.00000 105 -12.2453 2.00000 106 -12.2329 2.00000 107 -12.1829 2.00000 108 -12.0216 2.00000 109 -11.8531 2.00000 110 -11.8411 2.00000 111 -11.7333 2.00000 112 -11.6648 2.00000 113 -11.6561 2.00000 114 -11.6094 2.00000 115 -11.5467 2.00000 116 -11.3580 2.00000 117 -11.3245 2.00000 118 -11.1718 2.00000 119 -11.0953 2.00000 120 -11.0261 2.00000 121 -10.9646 2.00000 122 -10.9534 2.00000 123 -10.8898 2.00000 124 -10.8454 2.00000 125 -10.7562 2.00000 126 -10.7512 2.00000 127 -10.7012 2.00000 128 -10.6569 2.00000 129 -10.5940 2.00000 130 -10.5872 2.00000 131 -10.4965 2.00000 132 -10.4094 2.00000 133 -10.4078 2.00000 134 -10.2135 2.00000 135 -10.1734 2.00000 136 -10.0991 2.00000 137 -10.0846 2.00000 138 -10.0531 2.00000 139 -9.9611 2.00000 140 -9.9418 2.00000 141 -9.6982 2.00000 142 -9.6582 2.00000 143 -9.5293 2.00000 144 -9.4189 2.00000 145 -9.3657 2.00000 146 -9.3652 2.00000 147 -9.3469 2.00000 148 -9.2733 2.00000 149 -9.2333 2.00000 150 -8.9771 2.00000 151 -8.9656 2.00000 152 -8.8976 2.00000 153 -8.8835 2.00000 154 -8.6885 2.00000 155 -8.4037 2.00000 156 -8.3710 2.00000 157 -8.3457 2.00000 158 -8.3134 2.00000 159 -8.2209 2.00000 160 -8.1602 2.00000 161 -8.0427 2.00000 162 -8.0042 2.00000 163 -7.9660 2.00000 164 -7.8938 2.00000 165 -7.8885 2.00000 166 -7.8389 2.00000 167 -7.8078 2.00000 168 -7.7727 2.00000 169 -7.7377 2.00000 170 -7.6581 2.00000 171 -7.6537 2.00000 172 -7.5820 2.00000 173 -7.5066 2.00000 174 -7.4584 2.00000 175 -7.4515 2.00000 176 -7.3395 2.00000 177 -7.3324 2.00000 178 -7.2879 2.00000 179 -7.2868 2.00000 180 -7.2423 2.00000 181 -7.2218 2.00000 182 -7.2032 2.00000 183 -7.1781 2.00000 184 -7.1062 2.00000 185 -7.0786 2.00000 186 -7.0670 2.00000 187 -6.9987 2.00000 188 -6.9798 2.00000 189 -6.9296 2.00000 190 -6.9092 2.00000 191 -6.9063 2.00000 192 -6.8370 2.00000 193 -6.7616 2.00000 194 -6.7133 2.00000 195 -6.6934 2.00000 196 -6.6496 2.00000 197 -6.6199 2.00000 198 -6.5495 2.00000 199 -6.4422 2.00000 200 -6.4255 2.00000 201 -6.4229 2.00000 202 -6.3445 2.00000 203 -6.2398 2.00000 204 -6.2289 2.00000 205 -6.2067 2.00000 206 -6.1313 2.00000 207 -6.1217 2.00000 208 -6.0917 2.00000 209 -6.0805 2.00000 210 -6.0703 2.00000 211 -6.0519 2.00000 212 -6.0343 2.00000 213 -6.0287 2.00000 214 -6.0098 2.00000 215 -6.0096 2.00000 216 -5.9850 2.00000 217 -5.9603 2.00000 218 -5.9347 2.00000 219 -5.9279 2.00000 220 -5.8896 2.00000 221 -5.8858 2.00000 222 -5.8774 2.00000 223 -5.8276 2.00000 224 -5.8215 2.00000 225 -5.7921 2.00000 226 -5.7814 2.00000 227 -5.7706 2.00000 228 -5.7312 2.00000 229 -5.7116 2.00000 230 -5.6831 2.00000 231 -5.6551 2.00000 232 -5.6338 2.00000 233 -5.6326 2.00000 234 -5.5404 2.00000 235 -5.5106 2.00000 236 -5.4710 2.00000 237 -5.4014 2.00000 238 -5.3163 2.00000 239 -5.2882 2.00000 240 -5.2595 2.00000 241 -5.2080 2.00000 242 -5.1790 2.00000 243 -5.1552 2.00000 244 -5.1428 2.00000 245 -5.1351 2.00000 246 -5.0968 2.00000 247 -5.0921 2.00000 248 -5.0816 2.00000 249 -5.0576 2.00000 250 -5.0405 2.00000 251 -5.0201 2.00000 252 -5.0169 2.00000 253 -4.9928 2.00000 254 -4.9886 2.00000 255 -4.9661 2.00000 256 -4.9171 2.00000 257 -4.8798 2.00000 258 -4.8286 2.00000 259 -4.8105 2.00000 260 -4.7958 2.00000 261 -4.7887 2.00000 262 -4.7393 2.00000 263 -4.7319 2.00000 264 -4.7036 2.00000 265 -4.6836 2.00000 266 -4.5772 2.00000 267 -4.4694 2.00000 268 -4.3543 2.00000 269 -3.8912 2.00000 270 -3.7181 2.00000 271 -3.6124 2.00000 272 -3.4728 2.00000 273 -3.1353 2.00000 274 -3.0782 2.00000 275 -3.0781 2.00000 276 -3.0511 2.00000 277 -3.0290 2.00000 278 -2.9499 2.00000 279 -2.9174 2.00000 280 -2.9004 2.00000 281 -0.5678 0.00000 282 0.2154 0.00000 283 0.2528 0.00000 284 0.7010 0.00000 285 1.1242 0.00000 286 1.1700 0.00000 287 1.1963 0.00000 288 1.3539 0.00000 289 1.4582 0.00000 290 1.5533 0.00000 291 1.7171 0.00000 292 1.7562 0.00000 293 1.8122 0.00000 294 1.8525 0.00000 295 1.9682 0.00000 296 2.0361 0.00000 297 2.0821 0.00000 298 2.1788 0.00000 299 2.2338 0.00000 300 2.2478 0.00000 301 2.3397 0.00000 302 2.3792 0.00000 303 2.4365 0.00000 304 2.4696 0.00000 305 2.5754 0.00000 306 2.6374 0.00000 307 2.6974 0.00000 308 2.7774 0.00000 309 2.7897 0.00000 310 2.8049 0.00000 311 2.8506 0.00000 312 2.8669 0.00000 313 2.9015 0.00000 314 2.9642 0.00000 315 3.0484 0.00000 316 3.0580 0.00000 317 3.1344 0.00000 318 3.1600 0.00000 319 3.1761 0.00000 320 3.1983 0.00000 321 3.2853 0.00000 322 3.2869 0.00000 323 3.3371 0.00000 324 3.3781 0.00000 325 3.4250 0.00000 326 3.4273 0.00000 327 3.4980 0.00000 328 3.5004 0.00000 329 3.5582 0.00000 330 3.5584 0.00000 331 3.6162 0.00000 332 3.6637 0.00000 333 3.6668 0.00000 334 3.7153 0.00000 335 3.7275 0.00000 336 3.7518 0.00000 337 3.7861 0.00000 338 3.8184 0.00000 339 3.8699 0.00000 340 3.8876 0.00000 341 3.9295 0.00000 342 3.9303 0.00000 343 3.9894 0.00000 344 4.0145 0.00000 345 4.0238 0.00000 346 4.0456 0.00000 347 4.0517 0.00000 348 4.0873 0.00000 349 4.1192 0.00000 350 4.1269 0.00000 351 4.1779 0.00000 352 4.1782 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8079 2.00000 2 -33.3035 2.00000 3 -33.2236 2.00000 4 -33.2235 2.00000 5 -32.6443 2.00000 6 -32.5444 2.00000 7 -32.3266 2.00000 8 -32.3261 2.00000 9 -27.5127 2.00000 10 -27.5054 2.00000 11 -27.1045 2.00000 12 -27.0969 2.00000 13 -25.5578 2.00000 14 -25.5515 2.00000 15 -25.4548 2.00000 16 -25.4492 2.00000 17 -25.0016 2.00000 18 -24.9997 2.00000 19 -24.7973 2.00000 20 -24.7945 2.00000 21 -24.7627 2.00000 22 -24.7608 2.00000 23 -24.5117 2.00000 24 -24.5100 2.00000 25 -24.2358 2.00000 26 -24.0970 2.00000 27 -23.7428 2.00000 28 -23.7135 2.00000 29 -23.7068 2.00000 30 -23.6914 2.00000 31 -23.4063 2.00000 32 -23.3512 2.00000 33 -23.3356 2.00000 34 -23.3143 2.00000 35 -23.3052 2.00000 36 -23.2658 2.00000 37 -23.2033 2.00000 38 -23.1891 2.00000 39 -23.0843 2.00000 40 -23.0788 2.00000 41 -23.0278 2.00000 42 -22.9688 2.00000 43 -22.9123 2.00000 44 -22.9002 2.00000 45 -22.8498 2.00000 46 -22.7706 2.00000 47 -22.7703 2.00000 48 -22.7518 2.00000 49 -22.7511 2.00000 50 -22.4108 2.00000 51 -21.4728 2.00000 52 -21.4629 2.00000 53 -21.3978 2.00000 54 -21.3967 2.00000 55 -21.3634 2.00000 56 -21.3458 2.00000 57 -21.3340 2.00000 58 -21.3116 2.00000 59 -21.2763 2.00000 60 -21.2610 2.00000 61 -21.2405 2.00000 62 -21.2299 2.00000 63 -18.0092 2.00000 64 -17.8945 2.00000 65 -17.8259 2.00000 66 -17.7868 2.00000 67 -17.7788 2.00000 68 -17.6935 2.00000 69 -17.6807 2.00000 70 -17.3199 2.00000 71 -17.2485 2.00000 72 -17.1568 2.00000 73 -17.1484 2.00000 74 -16.8320 2.00000 75 -16.7862 2.00000 76 -16.7669 2.00000 77 -16.7402 2.00000 78 -16.7260 2.00000 79 -16.7190 2.00000 80 -16.6512 2.00000 81 -16.6501 2.00000 82 -16.5626 2.00000 83 -16.1696 2.00000 84 -16.1615 2.00000 85 -16.0808 2.00000 86 -16.0735 2.00000 87 -16.0459 2.00000 88 -16.0256 2.00000 89 -15.8877 2.00000 90 -15.8719 2.00000 91 -15.8498 2.00000 92 -15.8409 2.00000 93 -15.8309 2.00000 94 -15.8248 2.00000 95 -13.4276 2.00000 96 -13.2706 2.00000 97 -13.1947 2.00000 98 -13.1246 2.00000 99 -13.0586 2.00000 100 -12.9117 2.00000 101 -12.6594 2.00000 102 -12.5657 2.00000 103 -12.4144 2.00000 104 -12.3653 2.00000 105 -12.2460 2.00000 106 -12.2324 2.00000 107 -12.1832 2.00000 108 -12.0196 2.00000 109 -11.8749 2.00000 110 -11.8712 2.00000 111 -11.7528 2.00000 112 -11.6577 2.00000 113 -11.6238 2.00000 114 -11.5359 2.00000 115 -11.5304 2.00000 116 -11.3518 2.00000 117 -11.3319 2.00000 118 -11.1966 2.00000 119 -11.1052 2.00000 120 -11.0650 2.00000 121 -10.9323 2.00000 122 -10.9021 2.00000 123 -10.8908 2.00000 124 -10.8458 2.00000 125 -10.8012 2.00000 126 -10.8006 2.00000 127 -10.7435 2.00000 128 -10.6583 2.00000 129 -10.5820 2.00000 130 -10.5696 2.00000 131 -10.4429 2.00000 132 -10.4245 2.00000 133 -10.3789 2.00000 134 -10.1796 2.00000 135 -10.1677 2.00000 136 -10.0916 2.00000 137 -10.0900 2.00000 138 -10.0565 2.00000 139 -9.9746 2.00000 140 -9.9371 2.00000 141 -9.7174 2.00000 142 -9.6803 2.00000 143 -9.5398 2.00000 144 -9.4228 2.00000 145 -9.4069 2.00000 146 -9.3521 2.00000 147 -9.3069 2.00000 148 -9.2693 2.00000 149 -9.1217 2.00000 150 -9.0354 2.00000 151 -8.9677 2.00000 152 -8.9380 2.00000 153 -8.8844 2.00000 154 -8.6632 2.00000 155 -8.4499 2.00000 156 -8.3978 2.00000 157 -8.3740 2.00000 158 -8.2947 2.00000 159 -8.2149 2.00000 160 -8.1558 2.00000 161 -7.9899 2.00000 162 -7.9815 2.00000 163 -7.9554 2.00000 164 -7.9457 2.00000 165 -7.9145 2.00000 166 -7.8410 2.00000 167 -7.7742 2.00000 168 -7.7661 2.00000 169 -7.7318 2.00000 170 -7.6420 2.00000 171 -7.6320 2.00000 172 -7.5700 2.00000 173 -7.5032 2.00000 174 -7.4864 2.00000 175 -7.4773 2.00000 176 -7.4140 2.00000 177 -7.3966 2.00000 178 -7.2859 2.00000 179 -7.2318 2.00000 180 -7.2117 2.00000 181 -7.1765 2.00000 182 -7.1625 2.00000 183 -7.1230 2.00000 184 -7.0816 2.00000 185 -7.0642 2.00000 186 -7.0452 2.00000 187 -7.0243 2.00000 188 -6.9422 2.00000 189 -6.9404 2.00000 190 -6.8986 2.00000 191 -6.8959 2.00000 192 -6.8190 2.00000 193 -6.8169 2.00000 194 -6.7283 2.00000 195 -6.7220 2.00000 196 -6.6988 2.00000 197 -6.6624 2.00000 198 -6.5449 2.00000 199 -6.4549 2.00000 200 -6.3980 2.00000 201 -6.3462 2.00000 202 -6.3119 2.00000 203 -6.2750 2.00000 204 -6.2270 2.00000 205 -6.1959 2.00000 206 -6.1514 2.00000 207 -6.1141 2.00000 208 -6.0931 2.00000 209 -6.0609 2.00000 210 -6.0445 2.00000 211 -6.0401 2.00000 212 -6.0382 2.00000 213 -6.0263 2.00000 214 -6.0101 2.00000 215 -5.9951 2.00000 216 -5.9901 2.00000 217 -5.9754 2.00000 218 -5.9689 2.00000 219 -5.9428 2.00000 220 -5.9138 2.00000 221 -5.8733 2.00000 222 -5.8623 2.00000 223 -5.8566 2.00000 224 -5.8211 2.00000 225 -5.7961 2.00000 226 -5.7734 2.00000 227 -5.7693 2.00000 228 -5.7619 2.00000 229 -5.7287 2.00000 230 -5.6931 2.00000 231 -5.6772 2.00000 232 -5.6341 2.00000 233 -5.6051 2.00000 234 -5.5028 2.00000 235 -5.4789 2.00000 236 -5.4668 2.00000 237 -5.3870 2.00000 238 -5.3381 2.00000 239 -5.2813 2.00000 240 -5.2731 2.00000 241 -5.1857 2.00000 242 -5.1741 2.00000 243 -5.1712 2.00000 244 -5.1577 2.00000 245 -5.1567 2.00000 246 -5.1156 2.00000 247 -5.1128 2.00000 248 -5.1025 2.00000 249 -5.0820 2.00000 250 -5.0491 2.00000 251 -5.0409 2.00000 252 -5.0148 2.00000 253 -5.0077 2.00000 254 -4.9638 2.00000 255 -4.9095 2.00000 256 -4.9082 2.00000 257 -4.8861 2.00000 258 -4.8768 2.00000 259 -4.8197 2.00000 260 -4.8057 2.00000 261 -4.7869 2.00000 262 -4.7531 2.00000 263 -4.7362 2.00000 264 -4.7041 2.00000 265 -4.6913 2.00000 266 -4.5747 2.00000 267 -4.4690 2.00000 268 -4.3568 2.00000 269 -3.8358 2.00000 270 -3.6692 2.00000 271 -3.6606 2.00000 272 -3.5217 2.00000 273 -3.1383 2.00000 274 -3.0849 2.00000 275 -3.0745 2.00000 276 -3.0570 2.00000 277 -3.0041 2.00000 278 -2.9360 2.00000 279 -2.9346 2.00000 280 -2.9131 2.00000 281 -0.0769 0.00000 282 -0.0427 0.00000 283 0.5420 0.00000 284 0.7133 0.00000 285 0.7417 0.00000 286 0.8995 0.00000 287 0.9357 0.00000 288 1.2240 0.00000 289 1.6090 0.00000 290 1.7088 0.00000 291 1.7178 0.00000 292 1.7717 0.00000 293 1.8592 0.00000 294 1.8824 0.00000 295 1.9640 0.00000 296 2.0780 0.00000 297 2.1127 0.00000 298 2.1431 0.00000 299 2.2221 0.00000 300 2.3464 0.00000 301 2.3738 0.00000 302 2.4183 0.00000 303 2.5099 0.00000 304 2.5421 0.00000 305 2.5901 0.00000 306 2.6361 0.00000 307 2.6835 0.00000 308 2.6835 0.00000 309 2.7659 0.00000 310 2.7906 0.00000 311 2.8300 0.00000 312 2.8939 0.00000 313 2.9123 0.00000 314 2.9905 0.00000 315 3.0279 0.00000 316 3.0882 0.00000 317 3.1679 0.00000 318 3.1680 0.00000 319 3.2162 0.00000 320 3.2219 0.00000 321 3.2396 0.00000 322 3.2669 0.00000 323 3.2677 0.00000 324 3.3555 0.00000 325 3.3893 0.00000 326 3.4162 0.00000 327 3.4512 0.00000 328 3.4702 0.00000 329 3.5361 0.00000 330 3.5793 0.00000 331 3.6077 0.00000 332 3.6494 0.00000 333 3.6719 0.00000 334 3.7270 0.00000 335 3.7524 0.00000 336 3.7538 0.00000 337 3.7696 0.00000 338 3.8034 0.00000 339 3.8073 0.00000 340 3.8109 0.00000 341 3.8700 0.00000 342 3.8945 0.00000 343 3.9121 0.00000 344 3.9220 0.00000 345 3.9698 0.00000 346 4.0483 0.00000 347 4.0549 0.00000 348 4.0950 0.00000 349 4.1109 0.00000 350 4.1225 0.00000 351 4.1582 0.00000 352 4.1693 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.096 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.096 -1.335 0.000 0.003 -0.002 0.000 0.003 -0.002 0.000 0.000 -18.264 -0.000 0.000 -17.965 -0.000 0.000 0.001 0.003 -0.000 -18.269 0.007 -0.000 -17.970 0.007 -0.001 -0.002 0.000 0.007 -18.262 0.000 0.007 -17.962 0.000 0.000 -17.965 -0.000 0.000 -17.663 -0.000 0.000 0.001 0.003 -0.000 -17.970 0.007 -0.000 -17.668 0.006 -0.001 -0.002 0.000 0.007 -17.962 0.000 0.006 -17.661 0.000 0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.000 -0.000 0.002 0.000 -0.000 0.002 0.000 -0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.006 0.001 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.021 0.000 -0.047 0.022 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.197 0.000 -0.226 0.093 0.000 0.192 -0.079 0.000 0.000 -0.008 0.007 0.000 0.000 0.000 3.146 0.000 0.000 -1.135 0.000 0.000 0.057 -0.037 0.000 0.000 0.000 0.047 -0.226 0.000 2.638 0.361 0.000 -0.688 -0.290 0.000 0.000 -0.042 0.007 0.007 -0.021 0.093 0.000 0.361 3.154 0.000 -0.290 -1.125 0.000 0.000 -0.014 -0.025 -0.026 0.000 0.000 -1.135 0.000 0.000 1.135 0.000 0.000 -0.049 0.030 0.000 0.000 0.000 -0.047 0.192 0.000 -0.688 -0.290 0.000 0.746 0.221 0.000 0.000 0.033 -0.005 -0.006 0.022 -0.079 0.000 -0.290 -1.125 0.000 0.221 1.106 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.057 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.037 0.000 0.000 0.030 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.042 -0.014 0.000 0.033 0.012 0.000 0.000 0.005 -0.001 -0.000 -0.004 0.007 0.000 0.007 -0.025 0.000 -0.005 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.000 0.000 0.007 -0.026 0.000 -0.006 0.025 0.000 0.000 -0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130492 Edisp (eV): -9.53303 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127549.76739126825.37178************ -0.00000 0.00000 704.59519 Hartree136550.89810136516.69820************ -0.00000 -0.00000 439.25539 E(xc) -2505.56651 -2509.42869 -2506.61440 0.00000 -0.00000 2.13175 Local ************************254951.15909 0.00000 -0.00000 -1095.30690 n-local -683.16026 -691.76274 -680.78186 -0.00000 -0.00000 -2.86061 augment 154.28482 169.99109 156.12152 -0.00000 -0.00000 -2.56351 Kinetic 10153.98530 10373.79932 10181.18320 -0.00000 0.00000 -45.51493 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.69036 -11.23051 -8.36542 0.00000 -0.00000 0.42345 ------------------------------------------------------------------------------------- Total -5.28452 -5.92023 -3.41839 0.00000 0.00000 0.15983 in kB -2.19683 -2.46110 -1.42106 0.00000 0.00000 0.06644 external pressure = -2.03 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.610E+02 0.612E-11 0.133E+04 0.604E+02 -.203E-13 -.133E+04 0.599E+00 0.000E+00 -.134E+01 0.741E-03 -.170E-12 -.375E-02 -.491E+02 0.165E-11 0.871E+03 0.486E+02 0.378E-13 -.868E+03 0.469E+00 0.000E+00 -.321E+01 0.534E-03 -.895E-12 0.239E-02 0.874E+02 -.652E+02 0.673E+03 -.876E+02 0.648E+02 -.670E+03 0.137E+00 0.383E+00 -.244E+01 0.147E-02 0.322E-02 0.216E-02 0.874E+02 0.652E+02 0.673E+03 -.876E+02 -.648E+02 -.670E+03 0.137E+00 -.383E+00 -.244E+01 0.147E-02 -.322E-02 0.216E-02 -.852E+02 -.363E-11 0.773E+03 0.849E+02 0.129E-13 -.773E+03 0.347E+00 0.000E+00 -.607E+00 -.374E-02 0.543E-12 0.147E-02 -.593E+02 0.140E-11 0.135E+04 0.580E+02 -.178E-14 -.134E+04 0.128E+01 0.000E+00 -.253E+01 0.882E-03 -.104E-12 -.572E-03 -.485E+01 -.462E+02 0.135E+04 0.599E+01 0.466E+02 -.135E+04 -.105E+01 -.415E+00 -.306E+01 -.325E-03 -.208E-02 -.213E-02 -.485E+01 0.462E+02 0.135E+04 0.599E+01 -.466E+02 -.135E+04 -.105E+01 0.415E+00 -.306E+01 -.325E-03 0.208E-02 -.213E-02 -.557E+01 0.214E+02 0.231E+03 0.524E+01 -.207E+02 -.230E+03 0.344E+00 -.686E+00 -.111E+01 -.246E-03 0.865E-03 0.290E-03 -.557E+01 -.214E+02 0.231E+03 0.524E+01 0.207E+02 -.230E+03 0.344E+00 0.686E+00 -.111E+01 -.246E-03 -.865E-03 0.290E-03 -.135E+02 0.649E+01 -.130E+03 0.134E+02 -.589E+01 0.132E+03 0.669E-01 -.598E+00 -.192E+01 -.161E-03 -.501E-03 0.109E-02 -.135E+02 -.649E+01 -.130E+03 0.134E+02 0.589E+01 0.132E+03 0.669E-01 0.598E+00 -.192E+01 -.161E-03 0.501E-03 0.109E-02 0.106E+02 -.216E-12 -.153E+03 -.109E+02 -.685E-14 0.154E+03 0.340E+00 0.000E+00 -.149E+01 0.285E-03 0.250E-12 0.269E-03 0.511E+01 0.175E-12 -.137E+03 -.483E+01 -.402E-14 0.138E+03 -.298E+00 0.000E+00 -.128E+01 -.164E-03 -.468E-13 0.152E-02 -.612E+00 0.182E+02 -.152E+03 0.327E+00 -.182E+02 0.154E+03 0.286E+00 -.685E-01 -.186E+01 0.896E-04 -.422E-03 0.893E-03 -.612E+00 -.182E+02 -.152E+03 0.327E+00 0.182E+02 0.154E+03 0.286E+00 0.685E-01 -.186E+01 0.896E-04 0.422E-03 0.893E-03 0.599E+01 0.262E+02 0.788E+02 -.618E+01 -.283E+02 -.747E+02 0.183E+00 0.205E+01 -.415E+01 0.162E-02 0.101E-02 0.245E-03 0.599E+01 -.262E+02 0.788E+02 -.618E+01 0.283E+02 -.747E+02 0.183E+00 -.205E+01 -.415E+01 0.162E-02 -.101E-02 0.245E-03 -.112E+01 0.133E+02 0.107E+03 0.254E+01 -.138E+02 -.107E+03 -.138E+01 0.555E+00 -.597E+00 0.116E-02 -.572E-03 0.511E-02 -.112E+01 -.133E+02 0.107E+03 0.254E+01 0.138E+02 -.107E+03 -.138E+01 -.555E+00 -.597E+00 0.116E-02 0.572E-03 0.511E-02 0.221E+02 0.422E+02 -.859E+03 -.203E+02 -.428E+02 0.866E+03 -.176E+01 0.569E+00 -.692E+01 0.109E-02 -.199E-02 0.304E-02 0.221E+02 -.422E+02 -.859E+03 -.203E+02 0.428E+02 0.866E+03 -.176E+01 -.569E+00 -.692E+01 0.109E-02 0.199E-02 0.304E-02 -.711E+01 0.155E+02 -.846E+03 0.791E+01 -.142E+02 0.854E+03 -.810E+00 -.136E+01 -.776E+01 -.182E-02 -.256E-02 0.418E-02 -.711E+01 -.155E+02 -.846E+03 0.791E+01 0.142E+02 0.854E+03 -.810E+00 0.136E+01 -.776E+01 -.182E-02 0.256E-02 0.418E-02 0.128E+02 0.889E-12 0.864E+03 -.127E+02 -.368E-15 -.864E+03 -.167E+00 0.000E+00 0.109E+00 0.171E-02 -.526E-12 -.126E-02 -.667E+02 0.433E-11 0.287E+03 0.669E+02 0.583E-14 -.287E+03 -.156E+00 0.000E+00 -.793E+00 0.121E-02 -.785E-12 0.364E-02 -.481E+02 -.545E+02 0.622E+03 0.485E+02 0.548E+02 -.621E+03 -.339E+00 -.242E+00 -.692E+00 -.219E-02 0.196E-02 0.554E-03 -.481E+02 0.545E+02 0.622E+03 0.485E+02 -.548E+02 -.621E+03 -.339E+00 0.242E+00 -.692E+00 -.219E-02 -.196E-02 0.554E-03 0.130E+02 -.994E-13 0.100E+04 -.125E+02 0.443E-14 -.100E+04 -.597E+00 0.000E+00 0.557E+00 -.341E-03 0.325E-12 0.218E-02 0.275E+02 0.502E-11 0.110E+04 -.280E+02 -.978E-14 -.110E+04 0.556E+00 0.000E+00 0.620E+00 -.102E-02 -.334E-13 0.719E-03 0.479E+02 -.344E+02 0.110E+04 -.485E+02 0.348E+02 -.110E+04 0.524E+00 -.387E+00 0.102E+01 0.140E-02 -.473E-03 -.335E-02 0.479E+02 0.344E+02 0.110E+04 -.485E+02 -.348E+02 -.110E+04 0.524E+00 0.387E+00 0.102E+01 0.140E-02 0.473E-03 -.335E-02 -.140E+03 -.143E+03 -.143E+03 0.166E+03 0.172E+03 0.161E+03 -.256E+02 -.291E+02 -.181E+02 0.869E-02 -.319E-02 0.177E-02 -.140E+03 0.143E+03 -.143E+03 0.166E+03 -.172E+03 0.161E+03 -.256E+02 0.291E+02 -.181E+02 0.869E-02 0.319E-02 0.177E-02 -.128E+03 0.247E+03 -.284E+02 0.155E+03 -.283E+03 0.343E+02 -.270E+02 0.360E+02 -.583E+01 -.620E-03 0.273E-02 0.325E-02 -.128E+03 -.247E+03 -.284E+02 0.155E+03 0.283E+03 0.343E+02 -.270E+02 -.360E+02 -.583E+01 -.620E-03 -.273E-02 0.325E-02 0.235E+03 0.623E+02 -.131E+03 -.278E+03 -.689E+02 0.147E+03 0.425E+02 0.657E+01 -.161E+02 -.912E-03 -.483E-02 0.184E-02 0.235E+03 -.623E+02 -.131E+03 -.278E+03 0.689E+02 0.147E+03 0.425E+02 -.657E+01 -.161E+02 -.912E-03 0.483E-02 0.184E-02 -.904E+02 -.199E+03 -.857E+02 0.105E+03 0.237E+03 0.974E+02 -.142E+02 -.381E+02 -.117E+02 -.205E-02 -.129E-02 0.240E-02 -.904E+02 0.199E+03 -.857E+02 0.105E+03 -.237E+03 0.974E+02 -.142E+02 0.381E+02 -.117E+02 -.205E-02 0.129E-02 0.240E-02 -.616E+02 0.215E+03 -.644E+02 0.695E+02 -.255E+03 0.760E+02 -.796E+01 0.400E+02 -.117E+02 -.351E-02 -.927E-02 0.125E-02 -.616E+02 -.215E+03 -.644E+02 0.695E+02 0.255E+03 0.760E+02 -.796E+01 -.400E+02 -.117E+02 -.351E-02 0.927E-02 0.125E-02 0.202E+03 -.341E+02 0.102E+02 -.240E+03 0.458E+02 -.314E+01 0.375E+02 -.117E+02 -.713E+01 -.717E-02 0.778E-02 0.208E-02 0.202E+03 0.341E+02 0.102E+02 -.240E+03 -.458E+02 -.314E+01 0.375E+02 0.117E+02 -.713E+01 -.717E-02 -.778E-02 0.208E-02 0.155E+02 -.198E+02 0.611E+03 -.208E+02 0.303E+02 -.644E+03 0.527E+01 -.104E+02 0.329E+02 0.242E-02 -.240E-02 0.137E-02 0.155E+02 0.198E+02 0.611E+03 -.208E+02 -.303E+02 -.644E+03 0.527E+01 0.104E+02 0.329E+02 0.242E-02 0.240E-02 0.137E-02 -.673E+02 0.181E+02 0.653E+03 0.753E+02 -.171E+02 -.694E+03 -.802E+01 -.106E+01 0.412E+02 0.332E-02 0.326E-02 -.987E-02 -.673E+02 -.181E+02 0.653E+03 0.753E+02 0.171E+02 -.694E+03 -.802E+01 0.106E+01 0.412E+02 0.332E-02 -.326E-02 -.987E-02 0.130E+03 0.149E-11 -.165E+03 -.943E+02 0.749E-14 0.181E+03 -.361E+02 0.000E+00 -.159E+02 -.676E-02 -.449E-12 0.115E-01 -.372E+02 0.448E+02 0.627E+03 0.593E+02 -.271E+02 -.632E+03 -.220E+02 -.177E+02 0.544E+01 0.230E-02 -.395E-02 -.345E-02 -.372E+02 -.448E+02 0.627E+03 0.593E+02 0.271E+02 -.632E+03 -.220E+02 0.177E+02 0.544E+01 0.230E-02 0.395E-02 -.345E-02 -.187E+03 -.113E+03 -.222E+03 0.209E+03 0.110E+03 0.259E+03 -.220E+02 0.272E+01 -.368E+02 -.324E-02 0.410E-02 0.381E-02 -.187E+03 0.113E+03 -.222E+03 0.209E+03 -.110E+03 0.259E+03 -.220E+02 -.272E+01 -.368E+02 -.324E-02 -.410E-02 0.381E-02 -.227E+02 0.156E+03 -.304E+03 -.567E+01 -.148E+03 0.329E+03 0.283E+02 -.799E+01 -.257E+02 0.787E-02 -.244E-02 0.969E-02 -.227E+02 -.156E+03 -.304E+03 -.567E+01 0.148E+03 0.329E+03 0.283E+02 0.799E+01 -.257E+02 0.787E-02 0.244E-02 0.969E-02 0.481E+02 0.673E+02 0.541E+03 -.581E+02 -.424E+02 -.557E+03 0.998E+01 -.248E+02 0.160E+02 -.122E-03 -.330E-03 0.119E-02 0.481E+02 -.673E+02 0.541E+03 -.581E+02 0.424E+02 -.557E+03 0.998E+01 0.248E+02 0.160E+02 -.122E-03 0.330E-03 0.119E-02 0.730E+02 -.250E+03 -.648E+03 -.834E+02 0.285E+03 0.637E+03 0.104E+02 -.346E+02 0.117E+02 0.426E-02 -.182E-02 -.238E-02 0.730E+02 0.250E+03 -.648E+03 -.834E+02 -.285E+03 0.637E+03 0.104E+02 0.346E+02 0.117E+02 0.426E-02 0.182E-02 -.238E-02 0.133E+03 0.288E+03 -.749E+03 -.149E+03 -.321E+03 0.743E+03 0.162E+02 0.336E+02 0.606E+01 0.390E-02 -.818E-03 0.599E-02 0.133E+03 -.288E+03 -.749E+03 -.149E+03 0.321E+03 0.743E+03 0.162E+02 -.336E+02 0.606E+01 0.390E-02 0.818E-03 0.599E-02 -.261E+03 0.208E+02 -.653E+03 0.297E+03 -.157E+02 0.639E+03 -.362E+02 -.512E+01 0.135E+02 0.122E-02 -.259E-02 0.834E-02 -.261E+03 -.208E+02 -.653E+03 0.297E+03 0.157E+02 0.639E+03 -.362E+02 0.512E+01 0.135E+02 0.122E-02 0.259E-02 0.834E-02 0.184E+03 -.197E+03 -.724E+03 -.204E+03 0.225E+03 0.716E+03 0.208E+02 -.278E+02 0.818E+01 0.892E-03 -.112E-02 0.385E-02 0.184E+03 0.197E+03 -.724E+03 -.204E+03 -.225E+03 0.716E+03 0.208E+02 0.278E+02 0.818E+01 0.892E-03 0.112E-02 0.385E-02 0.134E+03 0.221E+03 -.661E+03 -.151E+03 -.247E+03 0.650E+03 0.170E+02 0.264E+02 0.111E+02 0.164E-02 -.200E-02 0.333E-02 0.134E+03 -.221E+03 -.661E+03 -.151E+03 0.247E+03 0.650E+03 0.170E+02 -.264E+02 0.111E+02 0.164E-02 0.200E-02 0.333E-02 -.280E+03 0.539E+02 -.748E+03 0.319E+03 -.614E+02 0.743E+03 -.399E+02 0.750E+01 0.513E+01 0.237E-02 -.292E-02 0.165E-02 -.280E+03 -.539E+02 -.748E+03 0.319E+03 0.614E+02 0.743E+03 -.399E+02 -.750E+01 0.513E+01 0.237E-02 0.292E-02 0.165E-02 -.771E+00 0.480E+02 -.125E+04 0.542E+01 -.470E+02 0.131E+04 -.467E+01 -.990E+00 -.531E+02 0.126E-02 0.881E-03 -.333E-02 -.771E+00 -.480E+02 -.125E+04 0.542E+01 0.470E+02 0.131E+04 -.467E+01 0.990E+00 -.531E+02 0.126E-02 -.881E-03 -.333E-02 0.328E+02 0.206E+02 -.125E+04 -.399E+02 -.215E+02 0.130E+04 0.716E+01 0.915E+00 -.537E+02 -.889E-04 0.109E-02 -.355E-02 0.328E+02 -.206E+02 -.125E+04 -.399E+02 0.215E+02 0.130E+04 0.716E+01 -.915E+00 -.537E+02 -.889E-04 -.109E-02 -.355E-02 -.129E+03 0.180E-11 -.598E+03 0.978E+02 0.190E-15 0.580E+03 0.312E+02 0.000E+00 0.185E+02 -.241E-02 -.164E-12 -.128E-01 0.139E+03 0.984E-13 -.260E+03 -.104E+03 0.422E-14 0.269E+03 -.354E+02 0.000E+00 -.861E+01 -.205E-03 0.903E-12 0.849E-03 -.144E+03 -.172E-11 -.570E+03 0.113E+03 -.102E-13 0.559E+03 0.307E+02 0.000E+00 0.106E+02 -.174E-02 0.419E-12 0.180E-04 -.218E+01 -.659E+02 0.901E+03 -.608E+01 0.983E+02 -.907E+03 0.826E+01 -.324E+02 0.566E+01 -.146E-02 -.175E-02 -.231E-04 -.218E+01 0.659E+02 0.901E+03 -.608E+01 -.983E+02 -.907E+03 0.826E+01 0.324E+02 0.566E+01 -.146E-02 0.175E-02 -.231E-04 0.124E+03 -.128E+03 -.572E+03 -.124E+03 0.127E+03 0.534E+03 -.570E+00 0.786E+00 0.383E+02 0.180E-02 -.287E-02 -.352E-02 0.124E+03 0.128E+03 -.572E+03 -.124E+03 -.127E+03 0.534E+03 -.570E+00 -.786E+00 0.383E+02 0.180E-02 0.287E-02 -.352E-02 0.101E+03 0.168E+03 -.540E+03 -.108E+03 -.169E+03 0.504E+03 0.717E+01 0.122E+01 0.356E+02 0.325E-02 -.148E-02 0.766E-02 0.101E+03 -.168E+03 -.540E+03 -.108E+03 0.169E+03 0.504E+03 0.717E+01 -.122E+01 0.356E+02 0.325E-02 0.148E-02 0.766E-02 0.139E+02 0.478E+01 0.865E+03 0.716E+01 0.498E+01 -.842E+03 -.210E+02 -.975E+01 -.238E+02 -.115E-02 0.969E-03 0.251E-02 0.139E+02 -.478E+01 0.865E+03 0.716E+01 -.498E+01 -.842E+03 -.210E+02 0.975E+01 -.238E+02 -.115E-02 -.969E-03 0.251E-02 0.620E+02 -.127E-12 0.276E+03 -.389E+02 -.445E-15 -.244E+03 -.230E+02 0.000E+00 -.322E+02 -.442E-02 -.285E-12 0.360E-03 -.133E+03 -.411E-12 -.943E+03 0.137E+03 -.106E-13 0.904E+03 -.363E+01 0.000E+00 0.399E+02 -.206E-01 0.514E-12 0.525E-03 0.408E+02 0.117E-12 0.885E+02 -.426E+02 0.178E-14 -.968E+02 0.172E+01 0.000E+00 0.832E+01 -.323E-03 -.771E-13 0.974E-03 0.906E+02 -.161E-12 -.902E+02 -.978E+02 0.247E-14 0.947E+02 0.715E+01 0.000E+00 -.457E+01 0.243E-03 -.109E-12 0.832E-03 0.533E+02 0.101E+02 0.150E+03 -.592E+02 -.103E+02 -.154E+03 0.578E+01 0.175E+00 0.380E+01 0.137E-03 0.611E-04 -.177E-03 0.533E+02 -.101E+02 0.150E+03 -.592E+02 0.103E+02 -.154E+03 0.578E+01 -.175E+00 0.380E+01 0.137E-03 -.611E-04 -.177E-03 -.163E+01 0.534E+02 0.307E+02 0.146E+01 -.587E+02 -.255E+02 0.137E+00 0.527E+01 -.519E+01 0.996E-04 -.896E-04 0.653E-04 -.163E+01 -.534E+02 0.307E+02 0.146E+01 0.587E+02 -.255E+02 0.137E+00 -.527E+01 -.519E+01 0.996E-04 0.896E-04 0.653E-04 -.427E+02 -.745E+01 0.730E+02 0.456E+02 0.587E+01 -.805E+02 -.285E+01 0.162E+01 0.754E+01 -.211E-03 0.147E-03 0.154E-03 -.427E+02 0.745E+01 0.730E+02 0.456E+02 -.587E+01 -.805E+02 -.285E+01 -.162E+01 0.754E+01 -.211E-03 -.147E-03 0.154E-03 0.200E+02 -.446E+02 -.176E+02 -.271E+02 0.480E+02 0.170E+02 0.705E+01 -.339E+01 0.562E+00 -.168E-03 0.642E-04 0.249E-03 0.200E+02 0.446E+02 -.176E+02 -.271E+02 -.480E+02 0.170E+02 0.705E+01 0.339E+01 0.562E+00 -.168E-03 -.642E-04 0.249E-03 -.648E+02 0.268E+02 -.643E+02 0.727E+02 -.258E+02 0.660E+02 -.786E+01 -.107E+01 -.171E+01 -.736E-04 -.314E-03 0.790E-03 -.648E+02 -.268E+02 -.643E+02 0.727E+02 0.258E+02 0.660E+02 -.786E+01 0.107E+01 -.171E+01 -.736E-04 0.314E-03 0.790E-03 -.389E+01 0.523E+02 0.522E+02 0.305E+01 -.562E+02 -.594E+02 0.890E+00 0.392E+01 0.724E+01 0.268E-03 -.257E-03 0.827E-03 -.389E+01 -.523E+02 0.522E+02 0.305E+01 0.562E+02 -.594E+02 0.890E+00 -.392E+01 0.724E+01 0.268E-03 0.257E-03 0.827E-03 0.901E+01 0.884E+02 0.981E+02 -.910E+01 -.963E+02 -.994E+02 0.118E+00 0.786E+01 0.134E+01 -.594E-04 0.116E-03 0.324E-03 0.901E+01 -.884E+02 0.981E+02 -.910E+01 0.963E+02 -.994E+02 0.118E+00 -.786E+01 0.134E+01 -.594E-04 -.116E-03 0.324E-03 -.152E+02 0.274E+01 0.138E+02 0.187E+02 -.156E+01 -.769E+01 -.349E+01 -.120E+01 -.602E+01 0.117E-05 0.173E-03 0.693E-03 -.152E+02 -.274E+01 0.138E+02 0.187E+02 0.156E+01 -.769E+01 -.349E+01 0.120E+01 -.602E+01 0.117E-05 -.173E-03 0.693E-03 -.349E+02 -.303E-12 -.219E+03 0.357E+02 0.168E-14 0.228E+03 -.748E+00 0.000E+00 -.849E+01 -.178E-03 -.359E-13 0.699E-03 -.948E+02 -.181E-12 -.576E+02 0.103E+03 0.862E-15 0.541E+02 -.780E+01 0.000E+00 0.351E+01 -.413E-03 -.596E-13 0.123E-04 0.439E+02 -.921E-13 0.533E+02 -.466E+02 -.106E-14 -.610E+02 0.270E+01 0.000E+00 0.765E+01 0.156E-03 0.701E-13 0.102E-03 -.392E+02 0.374E-12 -.180E+03 0.402E+02 0.309E-14 0.187E+03 -.982E+00 0.000E+00 -.700E+01 -.651E-03 0.707E-13 0.233E-03 0.934E+02 0.220E-12 -.115E+03 -.100E+03 -.365E-14 0.120E+03 0.667E+01 0.000E+00 -.522E+01 0.173E-03 0.118E-12 0.498E-04 -.105E+03 0.143E-12 -.530E+02 0.113E+03 0.847E-15 0.493E+02 -.766E+01 0.000E+00 0.368E+01 -.278E-03 0.375E-13 -.569E-04 -.508E+02 0.219E+02 0.967E+02 0.559E+02 -.242E+02 -.929E+02 -.510E+01 0.235E+01 -.381E+01 -.119E-03 -.376E-03 0.118E-03 -.508E+02 -.219E+02 0.967E+02 0.559E+02 0.242E+02 -.929E+02 -.510E+01 -.235E+01 -.381E+01 -.119E-03 0.376E-03 0.118E-03 0.198E+02 0.489E+02 0.193E+03 -.218E+02 -.551E+02 -.197E+03 0.210E+01 0.611E+01 0.400E+01 -.193E-03 -.289E-03 -.249E-04 0.198E+02 -.489E+02 0.193E+03 -.218E+02 0.551E+02 -.197E+03 0.210E+01 -.611E+01 0.400E+01 -.193E-03 0.289E-03 -.249E-04 0.629E+02 -.187E+02 -.166E+03 -.695E+02 0.168E+02 0.171E+03 0.665E+01 0.186E+01 -.443E+01 -.236E-03 -.575E-03 0.160E-03 0.629E+02 0.187E+02 -.166E+03 -.695E+02 -.168E+02 0.171E+03 0.665E+01 -.186E+01 -.443E+01 -.236E-03 0.575E-03 0.160E-03 -.954E+01 -.459E+02 -.162E+03 0.153E+02 0.492E+02 0.166E+03 -.576E+01 -.336E+01 -.382E+01 0.306E-03 -.233E-03 0.378E-04 -.954E+01 0.459E+02 -.162E+03 0.153E+02 -.492E+02 0.166E+03 -.576E+01 0.336E+01 -.382E+01 0.306E-03 0.233E-03 0.378E-04 0.450E+02 0.161E+02 -.188E+03 -.497E+02 -.135E+02 0.195E+03 0.464E+01 -.265E+01 -.619E+01 0.305E-03 -.382E-03 0.448E-03 0.450E+02 -.161E+02 -.188E+03 -.497E+02 0.135E+02 0.195E+03 0.464E+01 0.265E+01 -.619E+01 0.305E-03 0.382E-03 0.448E-03 -.115E+02 0.502E+02 -.134E+03 0.170E+02 -.533E+02 0.136E+03 -.559E+01 0.317E+01 -.226E+01 -.655E-04 -.236E-03 0.674E-03 -.115E+02 -.502E+02 -.134E+03 0.170E+02 0.533E+02 0.136E+03 -.559E+01 -.317E+01 -.226E+01 -.655E-04 0.236E-03 0.674E-03 0.177E+02 0.693E+02 0.167E+03 -.190E+02 -.769E+02 -.169E+03 0.128E+01 0.755E+01 0.166E+01 -.897E-04 -.374E-03 0.744E-04 0.177E+02 -.693E+02 0.167E+03 -.190E+02 0.769E+02 -.169E+03 0.128E+01 -.755E+01 0.166E+01 -.897E-04 0.374E-03 0.744E-04 0.457E+02 -.371E+02 0.198E+03 -.501E+02 0.420E+02 -.203E+03 0.441E+01 -.488E+01 0.437E+01 0.764E-04 -.331E-03 0.192E-04 0.457E+02 0.371E+02 0.198E+03 -.501E+02 -.420E+02 -.203E+03 0.441E+01 0.488E+01 0.437E+01 0.764E-04 0.331E-03 0.192E-04 -.169E+02 0.308E-12 0.146E+03 0.196E+02 -.322E-14 -.153E+03 -.277E+01 0.000E+00 0.677E+01 0.129E-03 -.120E-13 -.415E-03 0.633E+02 0.397E-12 -.207E+03 -.707E+02 -.180E-14 0.211E+03 0.746E+01 0.000E+00 -.405E+01 -.287E-03 0.102E-12 -.205E-03 0.850E+02 -.368E-12 0.525E+02 -.933E+02 -.178E-14 -.531E+02 0.823E+01 0.000E+00 0.575E+00 0.229E-03 -.619E-13 0.291E-04 -.817E+02 0.499E-12 -.208E+03 0.881E+02 -.164E-14 0.214E+03 -.645E+01 0.000E+00 -.553E+01 -.219E-03 0.105E-12 0.984E-03 ----------------------------------------------------------------------------------------------- 0.665E+02 0.142E-10 0.133E+03 0.000E+00 -.286E-12 0.927E-11 -.666E+02 0.000E+00 -.133E+03 0.164E-01 0.608E-11 0.115E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.93682 8.02780 1.57660 0.004909 0.000000 -0.011478 4.45611 8.02780 4.09379 -0.000766 0.000000 -0.005471 5.59106 13.19310 4.55520 0.000341 0.004098 0.000067 5.59106 2.86250 4.55520 0.000341 -0.004098 0.000067 0.03116 0.00000 4.20453 -0.002007 0.000000 -0.000206 3.42043 0.00000 1.33964 -0.004519 0.000000 0.003057 2.87617 4.95573 2.18576 -0.003891 -0.003710 0.003315 2.87617 11.09987 2.18576 -0.003891 0.003710 0.003315 8.87880 12.18534 3.26369 0.007694 -0.032477 -0.014269 8.87880 3.87026 3.26369 0.007694 0.032477 -0.014269 1.39420 12.18595 7.97548 0.007731 0.002547 0.007578 1.39420 3.86965 7.97548 0.007731 -0.002547 0.007578 8.39495 0.00000 8.23401 0.020413 0.000000 0.002069 3.46674 8.02780 7.98712 -0.013057 0.000000 -0.011813 6.15369 11.80773 8.21208 0.012967 -0.013545 0.005466 6.15369 4.24787 8.21208 0.012967 0.013545 0.005466 8.52716 13.35723 6.15632 -0.022949 -0.015316 0.005414 8.52716 2.69837 6.15632 -0.022949 0.015316 0.005414 3.78671 10.75392 5.94931 0.028663 0.020331 -0.022933 3.78671 5.30168 5.94931 0.028663 -0.020331 -0.022933 8.52483 13.27951 9.89860 0.010003 -0.009536 0.019467 8.52483 2.77609 9.89860 0.010003 0.009536 0.019467 3.56130 10.76141 9.81930 0.026196 -0.018194 -0.046137 3.56130 5.29419 9.81930 0.026196 0.018194 -0.046137 1.37671 8.02780 2.79731 -0.000837 0.000000 -0.009323 7.54403 8.02780 4.89846 0.006837 0.000000 -0.003940 2.77222 14.11984 3.69271 -0.002404 -0.001073 -0.001451 2.77222 1.93576 3.69271 -0.002404 0.001073 -0.001451 6.45441 0.00000 1.99177 0.005311 0.000000 -0.005818 0.41686 0.00000 1.02341 -0.001482 0.000000 -0.000827 5.69460 5.70279 1.18129 -0.001266 0.006291 -0.007690 5.69460 10.35281 1.18129 -0.001266 -0.006291 -0.007690 4.74369 11.67483 6.59974 0.024180 0.003330 0.035448 4.74369 4.38077 6.59974 0.024180 -0.003330 0.035448 9.48653 12.28043 6.44105 0.031212 -0.017619 0.012234 9.48653 3.77517 6.44105 0.031212 0.017619 0.012234 7.18560 13.06064 6.66190 0.009076 0.012571 -0.014009 7.18560 2.99496 6.66190 0.009076 -0.012571 -0.014009 9.03298 14.68206 6.61209 0.004332 0.005201 -0.007828 9.03298 1.37354 6.61209 0.004332 -0.005201 -0.007828 3.97856 9.36211 6.41373 -0.020777 0.004253 0.005076 3.97856 6.69349 6.41373 -0.020777 -0.004253 0.005076 2.37606 11.21629 6.20197 0.006549 -0.023397 -0.026862 2.37606 4.83931 6.20197 0.006549 0.023397 -0.026862 8.41822 13.48563 4.62825 -0.014485 0.029447 0.017872 8.41822 2.56997 4.62825 -0.014485 -0.029447 0.017872 4.03636 10.78002 4.46927 -0.035314 -0.011704 0.015912 4.03636 5.27558 4.46927 -0.035314 0.011704 0.015912 1.50480 8.02780 7.10938 0.007428 0.000000 0.011318 7.79576 10.50489 3.21348 0.040904 0.017195 -0.007741 7.79576 5.55071 3.21348 0.040904 -0.017195 -0.007741 2.08917 14.01918 7.10370 0.013130 0.008479 0.000837 2.08917 2.03642 7.10370 0.013130 -0.008479 0.000837 7.28807 10.14057 7.49235 -0.019077 -0.004494 0.002291 7.28807 5.91503 7.49235 -0.019077 0.004494 0.002291 0.80535 10.99482 4.01046 -0.017464 0.015827 -0.033272 0.80535 5.06078 4.01046 -0.017464 -0.015827 -0.033272 2.96480 11.99354 9.17133 -0.002646 0.007484 -0.008588 2.96480 4.06206 9.17133 -0.002646 -0.007484 -0.008588 7.74815 12.06521 9.43102 -0.011475 0.014684 -0.040497 7.74815 3.99039 9.43102 -0.011475 -0.014684 -0.040497 0.24401 13.24424 9.20121 -0.014451 -0.000401 -0.012766 0.24401 2.81136 9.20121 -0.014451 0.000401 -0.012766 7.77338 14.50636 9.38066 0.004469 -0.022744 0.004474 7.77338 1.54924 9.38066 0.004469 0.022744 0.004474 2.84498 9.56862 9.15278 0.003985 0.005701 0.012217 2.84498 6.48698 9.15278 0.003985 -0.005701 0.012217 4.99654 10.71016 9.41887 -0.018716 0.017300 0.000254 4.99654 5.34544 9.41887 -0.018716 -0.017300 0.000254 8.64960 13.31786 11.33225 -0.001521 0.024576 0.022508 8.64960 2.73774 11.33225 -0.001521 -0.024576 0.022508 3.36899 10.73655 11.24207 -0.013636 -0.005097 0.037732 3.36899 5.31905 11.24207 -0.013636 0.005097 0.037732 5.35431 8.02780 8.72299 0.013606 0.000000 0.026152 6.51839 0.00000 7.33419 0.004634 0.000000 -0.004911 0.74863 0.00000 8.81546 -0.016912 0.000000 -0.002652 0.59436 2.95692 2.00641 -0.017304 0.018835 -0.006103 0.59436 13.09868 2.00641 -0.017304 -0.018835 -0.006103 5.28443 13.63799 8.73369 0.004703 -0.002491 0.005292 5.28443 2.41761 8.73369 0.004703 0.002491 0.005292 0.41700 10.38697 8.61327 0.007076 -0.005823 -0.001323 0.41700 5.66863 8.61327 0.007076 0.005823 -0.001323 7.29778 3.10993 2.05998 -0.003162 -0.004501 -0.003115 7.29778 12.94567 2.05998 -0.003162 0.004501 -0.003115 5.34872 0.00000 4.81122 0.021056 0.000000 -0.000373 0.99415 0.00000 11.39800 -0.005694 0.000000 0.009679 1.28550 8.02780 6.16569 -0.017999 0.000000 0.007888 0.67146 8.02780 7.60950 -0.005865 0.000000 -0.008831 6.95071 10.46172 2.66312 -0.021301 -0.004132 -0.002569 6.95071 5.59388 2.66312 -0.021301 0.004132 -0.002569 7.76114 9.78467 3.90342 -0.010706 -0.009800 0.005123 7.76114 6.27093 3.90342 -0.010706 0.009800 0.005123 2.40380 13.83510 6.19658 -0.008356 -0.000819 0.002257 2.40380 2.22050 6.19658 -0.008356 0.000819 0.002257 1.20094 14.44236 6.99661 -0.002560 0.005579 0.001190 1.20094 1.61324 6.99661 -0.002560 -0.005579 0.001190 8.24812 10.25801 7.67307 0.027629 -0.000305 0.004439 8.24812 5.79759 7.67307 0.027629 0.000305 0.004439 7.20652 9.68452 6.63437 0.017646 -0.003818 -0.004096 7.20652 6.37108 6.63437 0.017646 0.003818 -0.004096 0.79670 10.02204 3.85465 0.005862 -0.002349 0.007886 0.79670 6.03356 3.85465 0.005862 0.002349 0.007886 1.31509 11.14494 4.87246 0.008355 -0.005241 0.022747 1.31509 4.91066 4.87246 0.008355 0.005241 0.022747 5.46074 8.02780 9.68879 -0.004289 0.000000 -0.023344 6.24380 8.02780 8.33965 0.002359 0.000000 -0.019977 6.17569 0.00000 6.41576 -0.017770 0.000000 0.012650 0.90507 0.00000 9.81104 0.004451 0.000000 0.011627 5.74198 0.00000 7.91831 -0.007538 0.000000 -0.017457 1.62331 0.00000 8.40029 0.001827 0.000000 -0.003302 1.35363 2.59867 2.57379 0.014910 -0.009903 0.011890 1.35363 13.45693 2.57379 0.014910 0.009903 0.011890 0.32302 2.14645 1.49280 -0.003717 -0.007498 -0.004141 0.32302 13.90915 1.49280 -0.003717 0.007498 -0.004141 4.50737 13.42578 9.29312 -0.007470 -0.000329 -0.002323 4.50737 2.62982 9.29312 -0.007470 0.000329 -0.002323 6.01276 14.06801 9.25706 -0.006162 -0.003840 -0.006312 6.01276 1.98759 9.25706 -0.006162 0.003840 -0.006312 9.47957 10.69774 9.37304 0.003139 0.006735 0.017659 9.47957 5.35786 9.37304 0.003139 -0.006735 0.017659 1.24964 9.92473 8.96973 0.000209 0.003798 -0.004267 1.24964 6.13087 8.96973 0.000209 -0.003798 -0.004267 7.12083 2.16223 1.83508 -0.001569 0.000261 0.001485 7.12083 13.89337 1.83508 -0.001569 -0.000261 0.001485 6.73632 3.70269 1.50414 -0.000683 0.004915 0.006364 6.73632 12.35291 1.50414 -0.000683 -0.004915 0.006364 5.70195 0.00000 3.87610 -0.000611 0.000000 0.011957 0.15433 0.00000 11.88678 -0.018160 0.000000 -0.000284 4.37559 0.00000 4.72159 -0.023360 0.000000 0.006485 1.71388 0.00000 12.04623 -0.027765 0.000000 -0.005282 ----------------------------------------------------------------------------------- total drift: -0.030400 0.000000 0.036565 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4656270107 eV energy without entropy= -680.4656270107 energy(sigma->0) = -680.46562701 d Force = 0.9229167E-03[ 0.141E-03, 0.170E-02] d Energy = 0.9608330E-03-0.379E-04 d Force = 0.7099147E+01[ 0.712E+01, 0.708E+01] d Ewald = 0.7099148E+01-0.143E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5894089E-03 (-0.9875302E-02) number of electron 560.0000005 magnetization augmentation part 34.9582531 magnetization free energy = -0.670933187619E+03 energy without entropy= -0.670933187619E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2114018E-03 (-0.2459993E-03) number of electron 560.0000005 magnetization augmentation part 34.9585399 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0441 1.0441 free energy = -0.670933399020E+03 energy without entropy= -0.670933399020E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1263378E-04 (-0.6751986E-05) number of electron 560.0000005 magnetization augmentation part 34.9583022 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4173 1.0218 1.8129 free energy = -0.670933386387E+03 energy without entropy= -0.670933386387E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1756562E-05 (-0.3866596E-05) number of electron 560.0000005 magnetization augmentation part 34.9583022 magnetization free energy = -0.670933388143E+03 energy without entropy= -0.670933388143E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1064 2 -39.8163 3 -39.5839 4 -39.5839 5 -39.9279 6 -40.5883 7 -40.5004 8 -40.5004 9 -44.2095 10 -44.2095 11 -42.3917 12 -42.3917 13 -42.3434 14 -42.3762 15 -42.3182 16 -42.3182 17 -99.0798 18 -99.0798 19 -98.7420 20 -98.7420 21 -97.1087 22 -97.1087 23 -97.2013 24 -97.2013 25 -98.1868 26 -98.3716 27 -98.1930 28 -98.1930 29 -98.1048 30 -97.5108 31 -98.1396 32 -98.1396 33 -78.2774 34 -78.2774 35 -78.5285 36 -78.5285 37 -78.5211 38 -78.5211 39 -78.6949 40 -78.6949 41 -78.2912 42 -78.2912 43 -78.4281 44 -78.4281 45 -78.9803 46 -78.9803 47 -78.2646 48 -78.2646 49 -79.3816 50 -80.3011 51 -80.3011 52 -78.9189 53 -78.9189 54 -79.0280 55 -79.0280 56 -79.9870 57 -79.9870 58 -77.0070 59 -77.0070 60 -76.8906 61 -76.8906 62 -76.8352 63 -76.8352 64 -77.0040 65 -77.0040 66 -77.1876 67 -77.1876 68 -76.9163 69 -76.9163 70 -76.1868 71 -76.1868 72 -76.2727 73 -76.2727 74 -78.5418 75 -78.6462 76 -77.9827 77 -80.2153 78 -80.2153 79 -78.1548 80 -78.1548 81 -78.5273 82 -78.5273 83 -80.3645 84 -80.3645 85 -79.5608 86 -77.9457 87 -43.4431 88 -43.2105 89 -43.3163 90 -43.3163 91 -43.5443 92 -43.5443 93 -42.7836 94 -42.7836 95 -42.4257 96 -42.4257 97 -42.4513 98 -42.4513 99 -42.9097 100 -42.9097 101 -43.6338 102 -43.6338 103 -42.6535 104 -42.6535 105 -42.3587 106 -42.5044 107 -42.3610 108 -40.8687 109 -42.5819 110 -42.2728 111 -43.2301 112 -43.2301 113 -43.4057 114 -43.4057 115 -41.7536 116 -41.7536 117 -41.4339 118 -41.4339 119 -42.1411 120 -42.1411 121 -41.3588 122 -41.3588 123 -43.6810 124 -43.6810 125 -43.7907 126 -43.7907 127 -42.8969 128 -41.7367 129 -43.4386 130 -42.0218 E-fermi : -2.6620 XC(G=0): -3.8766 alpha+bet : -3.0568 Fermi energy: -2.6620473064 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8071 2.00000 2 -33.3032 2.00000 3 -33.2228 2.00000 4 -33.2227 2.00000 5 -32.6438 2.00000 6 -32.5445 2.00000 7 -32.3268 2.00000 8 -32.3263 2.00000 9 -27.5121 2.00000 10 -27.5049 2.00000 11 -27.1024 2.00000 12 -27.0947 2.00000 13 -25.5591 2.00000 14 -25.5528 2.00000 15 -25.4552 2.00000 16 -25.4497 2.00000 17 -24.9992 2.00000 18 -24.9974 2.00000 19 -24.7932 2.00000 20 -24.7904 2.00000 21 -24.7592 2.00000 22 -24.7574 2.00000 23 -24.5062 2.00000 24 -24.5044 2.00000 25 -24.2347 2.00000 26 -24.0973 2.00000 27 -23.7427 2.00000 28 -23.7134 2.00000 29 -23.7035 2.00000 30 -23.6883 2.00000 31 -23.4054 2.00000 32 -23.3525 2.00000 33 -23.3388 2.00000 34 -23.3118 2.00000 35 -23.3053 2.00000 36 -23.2672 2.00000 37 -23.2030 2.00000 38 -23.1880 2.00000 39 -23.0877 2.00000 40 -23.0811 2.00000 41 -23.0266 2.00000 42 -22.9667 2.00000 43 -22.9079 2.00000 44 -22.8958 2.00000 45 -22.8478 2.00000 46 -22.7709 2.00000 47 -22.7700 2.00000 48 -22.7524 2.00000 49 -22.7502 2.00000 50 -22.4087 2.00000 51 -21.4819 2.00000 52 -21.4713 2.00000 53 -21.4065 2.00000 54 -21.4010 2.00000 55 -21.3580 2.00000 56 -21.3440 2.00000 57 -21.3244 2.00000 58 -21.3042 2.00000 59 -21.2743 2.00000 60 -21.2591 2.00000 61 -21.2430 2.00000 62 -21.2317 2.00000 63 -18.0062 2.00000 64 -17.8944 2.00000 65 -17.8256 2.00000 66 -17.7937 2.00000 67 -17.7784 2.00000 68 -17.6850 2.00000 69 -17.6709 2.00000 70 -17.3198 2.00000 71 -17.2481 2.00000 72 -17.1796 2.00000 73 -17.1572 2.00000 74 -16.8317 2.00000 75 -16.7861 2.00000 76 -16.7662 2.00000 77 -16.7402 2.00000 78 -16.7251 2.00000 79 -16.7168 2.00000 80 -16.6516 2.00000 81 -16.6500 2.00000 82 -16.5418 2.00000 83 -16.1703 2.00000 84 -16.1604 2.00000 85 -16.0806 2.00000 86 -16.0716 2.00000 87 -16.0453 2.00000 88 -16.0258 2.00000 89 -15.8886 2.00000 90 -15.8717 2.00000 91 -15.8501 2.00000 92 -15.8430 2.00000 93 -15.8305 2.00000 94 -15.8249 2.00000 95 -13.4756 2.00000 96 -13.3203 2.00000 97 -13.2009 2.00000 98 -13.1183 2.00000 99 -12.9997 2.00000 100 -12.8295 2.00000 101 -12.6587 2.00000 102 -12.5611 2.00000 103 -12.4128 2.00000 104 -12.3625 2.00000 105 -12.2401 2.00000 106 -12.2283 2.00000 107 -12.1841 2.00000 108 -12.0200 2.00000 109 -11.8532 2.00000 110 -11.8417 2.00000 111 -11.7333 2.00000 112 -11.6653 2.00000 113 -11.6566 2.00000 114 -11.6088 2.00000 115 -11.5459 2.00000 116 -11.3576 2.00000 117 -11.3244 2.00000 118 -11.1733 2.00000 119 -11.0946 2.00000 120 -11.0257 2.00000 121 -10.9647 2.00000 122 -10.9541 2.00000 123 -10.8901 2.00000 124 -10.8449 2.00000 125 -10.7566 2.00000 126 -10.7515 2.00000 127 -10.7016 2.00000 128 -10.6576 2.00000 129 -10.5934 2.00000 130 -10.5870 2.00000 131 -10.4965 2.00000 132 -10.4074 2.00000 133 -10.4071 2.00000 134 -10.2135 2.00000 135 -10.1733 2.00000 136 -10.0993 2.00000 137 -10.0847 2.00000 138 -10.0523 2.00000 139 -9.9601 2.00000 140 -9.9418 2.00000 141 -9.6978 2.00000 142 -9.6577 2.00000 143 -9.5300 2.00000 144 -9.4180 2.00000 145 -9.3661 2.00000 146 -9.3660 2.00000 147 -9.3456 2.00000 148 -9.2732 2.00000 149 -9.2342 2.00000 150 -8.9768 2.00000 151 -8.9658 2.00000 152 -8.8986 2.00000 153 -8.8845 2.00000 154 -8.6886 2.00000 155 -8.4034 2.00000 156 -8.3719 2.00000 157 -8.3463 2.00000 158 -8.3141 2.00000 159 -8.2203 2.00000 160 -8.1594 2.00000 161 -8.0436 2.00000 162 -8.0045 2.00000 163 -7.9656 2.00000 164 -7.8943 2.00000 165 -7.8890 2.00000 166 -7.8382 2.00000 167 -7.8070 2.00000 168 -7.7720 2.00000 169 -7.7374 2.00000 170 -7.6579 2.00000 171 -7.6542 2.00000 172 -7.5808 2.00000 173 -7.5058 2.00000 174 -7.4570 2.00000 175 -7.4499 2.00000 176 -7.3391 2.00000 177 -7.3314 2.00000 178 -7.2865 2.00000 179 -7.2865 2.00000 180 -7.2412 2.00000 181 -7.2214 2.00000 182 -7.2021 2.00000 183 -7.1773 2.00000 184 -7.1064 2.00000 185 -7.0778 2.00000 186 -7.0664 2.00000 187 -6.9985 2.00000 188 -6.9795 2.00000 189 -6.9292 2.00000 190 -6.9085 2.00000 191 -6.9049 2.00000 192 -6.8363 2.00000 193 -6.7612 2.00000 194 -6.7126 2.00000 195 -6.6932 2.00000 196 -6.6498 2.00000 197 -6.6195 2.00000 198 -6.5489 2.00000 199 -6.4427 2.00000 200 -6.4254 2.00000 201 -6.4239 2.00000 202 -6.3447 2.00000 203 -6.2407 2.00000 204 -6.2288 2.00000 205 -6.2065 2.00000 206 -6.1316 2.00000 207 -6.1215 2.00000 208 -6.0917 2.00000 209 -6.0808 2.00000 210 -6.0701 2.00000 211 -6.0516 2.00000 212 -6.0342 2.00000 213 -6.0284 2.00000 214 -6.0095 2.00000 215 -6.0095 2.00000 216 -5.9848 2.00000 217 -5.9602 2.00000 218 -5.9346 2.00000 219 -5.9272 2.00000 220 -5.8895 2.00000 221 -5.8856 2.00000 222 -5.8775 2.00000 223 -5.8276 2.00000 224 -5.8214 2.00000 225 -5.7922 2.00000 226 -5.7811 2.00000 227 -5.7707 2.00000 228 -5.7315 2.00000 229 -5.7114 2.00000 230 -5.6842 2.00000 231 -5.6555 2.00000 232 -5.6337 2.00000 233 -5.6334 2.00000 234 -5.5404 2.00000 235 -5.5118 2.00000 236 -5.4707 2.00000 237 -5.4022 2.00000 238 -5.3157 2.00000 239 -5.2880 2.00000 240 -5.2592 2.00000 241 -5.2079 2.00000 242 -5.1781 2.00000 243 -5.1546 2.00000 244 -5.1426 2.00000 245 -5.1345 2.00000 246 -5.0971 2.00000 247 -5.0923 2.00000 248 -5.0821 2.00000 249 -5.0580 2.00000 250 -5.0409 2.00000 251 -5.0199 2.00000 252 -5.0168 2.00000 253 -4.9929 2.00000 254 -4.9891 2.00000 255 -4.9656 2.00000 256 -4.9177 2.00000 257 -4.8807 2.00000 258 -4.8294 2.00000 259 -4.8106 2.00000 260 -4.7967 2.00000 261 -4.7894 2.00000 262 -4.7396 2.00000 263 -4.7328 2.00000 264 -4.7050 2.00000 265 -4.6836 2.00000 266 -4.5779 2.00000 267 -4.4691 2.00000 268 -4.3539 2.00000 269 -3.8930 2.00000 270 -3.7201 2.00000 271 -3.6125 2.00000 272 -3.4730 2.00000 273 -3.1337 2.00000 274 -3.0772 2.00000 275 -3.0770 2.00000 276 -3.0498 2.00000 277 -3.0297 2.00000 278 -2.9504 2.00000 279 -2.9181 2.00000 280 -2.9013 2.00000 281 -0.5672 0.00000 282 0.2160 0.00000 283 0.2536 0.00000 284 0.7012 0.00000 285 1.1243 0.00000 286 1.1709 0.00000 287 1.1967 0.00000 288 1.3546 0.00000 289 1.4590 0.00000 290 1.5537 0.00000 291 1.7178 0.00000 292 1.7561 0.00000 293 1.8127 0.00000 294 1.8522 0.00000 295 1.9687 0.00000 296 2.0368 0.00000 297 2.0826 0.00000 298 2.1789 0.00000 299 2.2335 0.00000 300 2.2480 0.00000 301 2.3403 0.00000 302 2.3795 0.00000 303 2.4363 0.00000 304 2.4697 0.00000 305 2.5751 0.00000 306 2.6374 0.00000 307 2.6971 0.00000 308 2.7772 0.00000 309 2.7896 0.00000 310 2.8047 0.00000 311 2.8512 0.00000 312 2.8664 0.00000 313 2.9011 0.00000 314 2.9638 0.00000 315 3.0489 0.00000 316 3.0556 0.00000 317 3.1347 0.00000 318 3.1604 0.00000 319 3.1756 0.00000 320 3.1976 0.00000 321 3.2853 0.00000 322 3.2863 0.00000 323 3.3367 0.00000 324 3.3772 0.00000 325 3.4238 0.00000 326 3.4267 0.00000 327 3.4979 0.00000 328 3.4994 0.00000 329 3.5563 0.00000 330 3.5575 0.00000 331 3.6145 0.00000 332 3.6635 0.00000 333 3.6667 0.00000 334 3.7153 0.00000 335 3.7261 0.00000 336 3.7498 0.00000 337 3.7842 0.00000 338 3.8175 0.00000 339 3.8702 0.00000 340 3.8880 0.00000 341 3.9282 0.00000 342 3.9306 0.00000 343 3.9879 0.00000 344 4.0141 0.00000 345 4.0231 0.00000 346 4.0456 0.00000 347 4.0519 0.00000 348 4.0862 0.00000 349 4.1184 0.00000 350 4.1266 0.00000 351 4.1772 0.00000 352 4.1785 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8071 2.00000 2 -33.3032 2.00000 3 -33.2228 2.00000 4 -33.2227 2.00000 5 -32.6438 2.00000 6 -32.5445 2.00000 7 -32.3268 2.00000 8 -32.3263 2.00000 9 -27.5120 2.00000 10 -27.5048 2.00000 11 -27.1026 2.00000 12 -27.0949 2.00000 13 -25.5584 2.00000 14 -25.5520 2.00000 15 -25.4561 2.00000 16 -25.4505 2.00000 17 -24.9993 2.00000 18 -24.9975 2.00000 19 -24.7932 2.00000 20 -24.7904 2.00000 21 -24.7593 2.00000 22 -24.7574 2.00000 23 -24.5058 2.00000 24 -24.5040 2.00000 25 -24.2347 2.00000 26 -24.0973 2.00000 27 -23.7418 2.00000 28 -23.7125 2.00000 29 -23.7060 2.00000 30 -23.6905 2.00000 31 -23.4049 2.00000 32 -23.3514 2.00000 33 -23.3364 2.00000 34 -23.3124 2.00000 35 -23.3043 2.00000 36 -23.2671 2.00000 37 -23.2031 2.00000 38 -23.1883 2.00000 39 -23.0854 2.00000 40 -23.0798 2.00000 41 -23.0264 2.00000 42 -22.9677 2.00000 43 -22.9106 2.00000 44 -22.8977 2.00000 45 -22.8477 2.00000 46 -22.7706 2.00000 47 -22.7697 2.00000 48 -22.7529 2.00000 49 -22.7509 2.00000 50 -22.4087 2.00000 51 -21.4787 2.00000 52 -21.4683 2.00000 53 -21.3945 2.00000 54 -21.3925 2.00000 55 -21.3618 2.00000 56 -21.3453 2.00000 57 -21.3345 2.00000 58 -21.3126 2.00000 59 -21.2756 2.00000 60 -21.2610 2.00000 61 -21.2432 2.00000 62 -21.2318 2.00000 63 -18.0096 2.00000 64 -17.8945 2.00000 65 -17.8259 2.00000 66 -17.7867 2.00000 67 -17.7787 2.00000 68 -17.6929 2.00000 69 -17.6800 2.00000 70 -17.3193 2.00000 71 -17.2478 2.00000 72 -17.1561 2.00000 73 -17.1481 2.00000 74 -16.8316 2.00000 75 -16.7858 2.00000 76 -16.7662 2.00000 77 -16.7396 2.00000 78 -16.7253 2.00000 79 -16.7183 2.00000 80 -16.6505 2.00000 81 -16.6494 2.00000 82 -16.5623 2.00000 83 -16.1692 2.00000 84 -16.1611 2.00000 85 -16.0808 2.00000 86 -16.0731 2.00000 87 -16.0459 2.00000 88 -16.0257 2.00000 89 -15.8879 2.00000 90 -15.8721 2.00000 91 -15.8500 2.00000 92 -15.8411 2.00000 93 -15.8312 2.00000 94 -15.8250 2.00000 95 -13.4270 2.00000 96 -13.2698 2.00000 97 -13.1918 2.00000 98 -13.1232 2.00000 99 -13.0585 2.00000 100 -12.9116 2.00000 101 -12.6551 2.00000 102 -12.5609 2.00000 103 -12.4097 2.00000 104 -12.3604 2.00000 105 -12.2410 2.00000 106 -12.2278 2.00000 107 -12.1842 2.00000 108 -12.0179 2.00000 109 -11.8757 2.00000 110 -11.8716 2.00000 111 -11.7529 2.00000 112 -11.6568 2.00000 113 -11.6240 2.00000 114 -11.5362 2.00000 115 -11.5296 2.00000 116 -11.3515 2.00000 117 -11.3319 2.00000 118 -11.1982 2.00000 119 -11.1043 2.00000 120 -11.0646 2.00000 121 -10.9319 2.00000 122 -10.9026 2.00000 123 -10.8920 2.00000 124 -10.8460 2.00000 125 -10.8016 2.00000 126 -10.8008 2.00000 127 -10.7434 2.00000 128 -10.6581 2.00000 129 -10.5814 2.00000 130 -10.5696 2.00000 131 -10.4425 2.00000 132 -10.4228 2.00000 133 -10.3785 2.00000 134 -10.1798 2.00000 135 -10.1677 2.00000 136 -10.0918 2.00000 137 -10.0901 2.00000 138 -10.0557 2.00000 139 -9.9735 2.00000 140 -9.9372 2.00000 141 -9.7169 2.00000 142 -9.6798 2.00000 143 -9.5405 2.00000 144 -9.4217 2.00000 145 -9.4072 2.00000 146 -9.3508 2.00000 147 -9.3073 2.00000 148 -9.2701 2.00000 149 -9.1220 2.00000 150 -9.0358 2.00000 151 -8.9683 2.00000 152 -8.9382 2.00000 153 -8.8851 2.00000 154 -8.6633 2.00000 155 -8.4508 2.00000 156 -8.3986 2.00000 157 -8.3735 2.00000 158 -8.2959 2.00000 159 -8.2143 2.00000 160 -8.1550 2.00000 161 -7.9898 2.00000 162 -7.9818 2.00000 163 -7.9560 2.00000 164 -7.9467 2.00000 165 -7.9146 2.00000 166 -7.8402 2.00000 167 -7.7731 2.00000 168 -7.7650 2.00000 169 -7.7311 2.00000 170 -7.6422 2.00000 171 -7.6326 2.00000 172 -7.5687 2.00000 173 -7.5018 2.00000 174 -7.4854 2.00000 175 -7.4760 2.00000 176 -7.4131 2.00000 177 -7.3956 2.00000 178 -7.2853 2.00000 179 -7.2312 2.00000 180 -7.2113 2.00000 181 -7.1757 2.00000 182 -7.1619 2.00000 183 -7.1224 2.00000 184 -7.0811 2.00000 185 -7.0638 2.00000 186 -7.0451 2.00000 187 -7.0238 2.00000 188 -6.9416 2.00000 189 -6.9400 2.00000 190 -6.8972 2.00000 191 -6.8945 2.00000 192 -6.8185 2.00000 193 -6.8168 2.00000 194 -6.7277 2.00000 195 -6.7214 2.00000 196 -6.6984 2.00000 197 -6.6623 2.00000 198 -6.5447 2.00000 199 -6.4546 2.00000 200 -6.3990 2.00000 201 -6.3471 2.00000 202 -6.3122 2.00000 203 -6.2761 2.00000 204 -6.2270 2.00000 205 -6.1959 2.00000 206 -6.1516 2.00000 207 -6.1141 2.00000 208 -6.0931 2.00000 209 -6.0608 2.00000 210 -6.0449 2.00000 211 -6.0391 2.00000 212 -6.0381 2.00000 213 -6.0262 2.00000 214 -6.0099 2.00000 215 -5.9949 2.00000 216 -5.9898 2.00000 217 -5.9753 2.00000 218 -5.9688 2.00000 219 -5.9421 2.00000 220 -5.9137 2.00000 221 -5.8736 2.00000 222 -5.8627 2.00000 223 -5.8562 2.00000 224 -5.8210 2.00000 225 -5.7958 2.00000 226 -5.7733 2.00000 227 -5.7694 2.00000 228 -5.7619 2.00000 229 -5.7284 2.00000 230 -5.6939 2.00000 231 -5.6776 2.00000 232 -5.6339 2.00000 233 -5.6067 2.00000 234 -5.5022 2.00000 235 -5.4799 2.00000 236 -5.4666 2.00000 237 -5.3881 2.00000 238 -5.3380 2.00000 239 -5.2808 2.00000 240 -5.2732 2.00000 241 -5.1852 2.00000 242 -5.1732 2.00000 243 -5.1709 2.00000 244 -5.1569 2.00000 245 -5.1565 2.00000 246 -5.1158 2.00000 247 -5.1131 2.00000 248 -5.1024 2.00000 249 -5.0819 2.00000 250 -5.0498 2.00000 251 -5.0409 2.00000 252 -5.0146 2.00000 253 -5.0080 2.00000 254 -4.9636 2.00000 255 -4.9101 2.00000 256 -4.9082 2.00000 257 -4.8872 2.00000 258 -4.8776 2.00000 259 -4.8202 2.00000 260 -4.8068 2.00000 261 -4.7876 2.00000 262 -4.7529 2.00000 263 -4.7373 2.00000 264 -4.7054 2.00000 265 -4.6914 2.00000 266 -4.5754 2.00000 267 -4.4687 2.00000 268 -4.3563 2.00000 269 -3.8381 2.00000 270 -3.6718 2.00000 271 -3.6603 2.00000 272 -3.5214 2.00000 273 -3.1368 2.00000 274 -3.0841 2.00000 275 -3.0737 2.00000 276 -3.0557 2.00000 277 -3.0042 2.00000 278 -2.9363 2.00000 279 -2.9355 2.00000 280 -2.9141 2.00000 281 -0.0759 0.00000 282 -0.0424 0.00000 283 0.5427 0.00000 284 0.7143 0.00000 285 0.7423 0.00000 286 0.8996 0.00000 287 0.9361 0.00000 288 1.2239 0.00000 289 1.6089 0.00000 290 1.7092 0.00000 291 1.7186 0.00000 292 1.7720 0.00000 293 1.8596 0.00000 294 1.8833 0.00000 295 1.9642 0.00000 296 2.0778 0.00000 297 2.1131 0.00000 298 2.1435 0.00000 299 2.2222 0.00000 300 2.3464 0.00000 301 2.3739 0.00000 302 2.4189 0.00000 303 2.5098 0.00000 304 2.5425 0.00000 305 2.5901 0.00000 306 2.6361 0.00000 307 2.6836 0.00000 308 2.6840 0.00000 309 2.7661 0.00000 310 2.7909 0.00000 311 2.8298 0.00000 312 2.8933 0.00000 313 2.9129 0.00000 314 2.9905 0.00000 315 3.0281 0.00000 316 3.0879 0.00000 317 3.1667 0.00000 318 3.1682 0.00000 319 3.2159 0.00000 320 3.2217 0.00000 321 3.2393 0.00000 322 3.2659 0.00000 323 3.2679 0.00000 324 3.3553 0.00000 325 3.3867 0.00000 326 3.4161 0.00000 327 3.4498 0.00000 328 3.4703 0.00000 329 3.5355 0.00000 330 3.5781 0.00000 331 3.6063 0.00000 332 3.6484 0.00000 333 3.6712 0.00000 334 3.7263 0.00000 335 3.7503 0.00000 336 3.7524 0.00000 337 3.7703 0.00000 338 3.8026 0.00000 339 3.8059 0.00000 340 3.8093 0.00000 341 3.8693 0.00000 342 3.8909 0.00000 343 3.9100 0.00000 344 3.9216 0.00000 345 3.9685 0.00000 346 4.0473 0.00000 347 4.0513 0.00000 348 4.0908 0.00000 349 4.1102 0.00000 350 4.1207 0.00000 351 4.1580 0.00000 352 4.1680 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.096 -0.000 0.001 -0.001 -0.000 0.001 -0.001 -1.096 -1.335 -0.000 0.003 -0.002 -0.000 0.003 -0.002 -0.000 -0.000 -18.264 0.000 0.000 -17.965 0.000 0.000 0.001 0.003 0.000 -18.269 0.007 0.000 -17.969 0.007 -0.001 -0.002 0.000 0.007 -18.262 0.000 0.007 -17.962 -0.000 -0.000 -17.965 0.000 0.000 -17.663 0.000 0.000 0.001 0.003 0.000 -17.969 0.007 0.000 -17.668 0.006 -0.001 -0.002 0.000 0.007 -17.962 0.000 0.006 -17.661 0.000 0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 0.000 0.000 0.002 -0.000 -0.000 0.002 -0.000 -0.000 -0.003 -0.001 0.000 0.003 0.001 0.000 0.003 0.001 0.006 0.001 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.021 0.000 -0.047 0.022 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.197 0.000 -0.226 0.093 0.000 0.192 -0.079 0.000 0.000 -0.008 0.007 0.000 0.000 0.000 3.147 0.000 0.000 -1.136 0.000 0.000 0.057 -0.037 0.000 0.000 0.000 0.047 -0.226 0.000 2.637 0.361 0.000 -0.687 -0.290 0.000 0.000 -0.041 0.007 0.007 -0.021 0.093 0.000 0.361 3.154 0.000 -0.290 -1.125 0.000 0.000 -0.014 -0.025 -0.026 0.000 0.000 -1.136 0.000 0.000 1.136 0.000 0.000 -0.049 0.030 0.000 0.000 0.000 -0.047 0.192 0.000 -0.687 -0.290 0.000 0.746 0.221 0.000 0.000 0.033 -0.005 -0.006 0.022 -0.079 0.000 -0.290 -1.125 0.000 0.221 1.106 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.057 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.037 0.000 0.000 0.030 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.041 -0.014 0.000 0.033 0.012 0.000 0.000 0.005 -0.001 -0.000 -0.004 0.007 0.000 0.007 -0.025 0.000 -0.005 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.000 0.000 0.007 -0.026 0.000 -0.006 0.025 0.000 0.000 -0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130496 Edisp (eV): -9.53288 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127547.45670126822.25972************ -0.00000 -0.00000 705.16459 Hartree136547.97144136513.79102************ -0.00000 -0.00000 439.57636 E(xc) -2505.54009 -2509.40322 -2506.58835 -0.00000 -0.00000 2.13251 Local ************************254946.57613 0.00000 -0.00000 -1096.19183 n-local -683.05801 -691.74118 -680.72878 -0.00000 -0.00000 -2.84502 augment 154.27699 169.98319 156.11070 -0.00000 -0.00000 -2.56577 Kinetic 10153.78476 10373.72679 10181.01765 0.00000 -0.00000 -45.58796 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.68945 -11.22909 -8.36519 -0.00000 -0.00000 0.42319 ------------------------------------------------------------------------------------- Total -5.39937 -6.01411 -3.54451 0.00000 0.00000 0.10607 in kB -2.24457 -2.50012 -1.47349 0.00000 0.00000 0.04410 external pressure = -2.07 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.609E+02 -.906E-12 0.133E+04 0.604E+02 0.898E-12 -.133E+04 0.598E+00 0.000E+00 -.135E+01 -.213E-02 0.218E-11 -.588E-03 -.491E+02 0.351E-11 0.871E+03 0.487E+02 -.240E-11 -.868E+03 0.472E+00 0.000E+00 -.321E+01 0.148E-02 0.839E-12 0.199E-02 0.874E+02 -.652E+02 0.673E+03 -.876E+02 0.648E+02 -.670E+03 0.136E+00 0.383E+00 -.244E+01 -.858E-03 -.175E-02 0.488E-03 0.874E+02 0.652E+02 0.673E+03 -.876E+02 -.648E+02 -.670E+03 0.136E+00 -.383E+00 -.244E+01 -.858E-03 0.175E-02 0.488E-03 -.852E+02 0.333E-12 0.773E+03 0.848E+02 -.200E-11 -.773E+03 0.346E+00 0.000E+00 -.609E+00 -.164E-03 -.952E-12 -.129E-02 -.593E+02 0.524E-11 0.135E+04 0.580E+02 -.122E-11 -.134E+04 0.129E+01 0.000E+00 -.253E+01 0.135E-02 -.118E-11 -.314E-03 -.491E+01 -.461E+02 0.135E+04 0.604E+01 0.466E+02 -.135E+04 -.105E+01 -.415E+00 -.306E+01 0.359E-02 -.130E-03 0.154E-02 -.491E+01 0.461E+02 0.135E+04 0.604E+01 -.466E+02 -.135E+04 -.105E+01 0.415E+00 -.306E+01 0.359E-02 0.130E-03 0.154E-02 -.555E+01 0.214E+02 0.231E+03 0.522E+01 -.207E+02 -.230E+03 0.343E+00 -.678E+00 -.111E+01 -.429E-03 0.490E-04 0.457E-04 -.555E+01 -.214E+02 0.231E+03 0.522E+01 0.207E+02 -.230E+03 0.343E+00 0.678E+00 -.111E+01 -.429E-03 -.490E-04 0.457E-04 -.135E+02 0.649E+01 -.130E+03 0.134E+02 -.589E+01 0.132E+03 0.666E-01 -.597E+00 -.192E+01 -.111E-03 -.691E-03 0.297E-03 -.135E+02 -.649E+01 -.130E+03 0.134E+02 0.589E+01 0.132E+03 0.666E-01 0.597E+00 -.192E+01 -.111E-03 0.691E-03 0.297E-03 0.106E+02 0.458E-12 -.153E+03 -.110E+02 -.392E-12 0.154E+03 0.334E+00 0.000E+00 -.149E+01 0.519E-05 0.489E-12 0.350E-03 0.513E+01 0.812E-13 -.137E+03 -.485E+01 -.171E-11 0.138E+03 -.301E+00 0.000E+00 -.127E+01 0.267E-03 -.401E-12 0.549E-03 -.617E+00 0.183E+02 -.152E+03 0.333E+00 -.182E+02 0.154E+03 0.285E+00 -.669E-01 -.186E+01 -.201E-03 -.804E-03 0.124E-03 -.617E+00 -.183E+02 -.152E+03 0.333E+00 0.182E+02 0.154E+03 0.285E+00 0.669E-01 -.186E+01 -.201E-03 0.804E-03 0.124E-03 0.588E+01 0.263E+02 0.787E+02 -.608E+01 -.284E+02 -.746E+02 0.204E+00 0.205E+01 -.415E+01 -.110E-02 -.383E-02 0.184E-02 0.588E+01 -.263E+02 0.787E+02 -.608E+01 0.284E+02 -.746E+02 0.204E+00 -.205E+01 -.415E+01 -.110E-02 0.383E-02 0.184E-02 -.121E+01 0.132E+02 0.107E+03 0.262E+01 -.137E+02 -.107E+03 -.138E+01 0.561E+00 -.575E+00 0.247E-02 -.977E-03 -.296E-02 -.121E+01 -.132E+02 0.107E+03 0.262E+01 0.137E+02 -.107E+03 -.138E+01 -.561E+00 -.575E+00 0.247E-02 0.977E-03 -.296E-02 0.221E+02 0.424E+02 -.859E+03 -.203E+02 -.429E+02 0.866E+03 -.176E+01 0.560E+00 -.693E+01 0.867E-03 -.173E-02 0.417E-02 0.221E+02 -.424E+02 -.859E+03 -.203E+02 0.429E+02 0.866E+03 -.176E+01 -.560E+00 -.693E+01 0.867E-03 0.173E-02 0.417E-02 -.703E+01 0.155E+02 -.846E+03 0.784E+01 -.141E+02 0.854E+03 -.834E+00 -.135E+01 -.771E+01 0.215E-02 -.161E-02 -.425E-02 -.703E+01 -.155E+02 -.846E+03 0.784E+01 0.141E+02 0.854E+03 -.834E+00 0.135E+01 -.771E+01 0.215E-02 0.161E-02 -.425E-02 0.128E+02 -.540E-12 0.864E+03 -.127E+02 0.991E-12 -.864E+03 -.169E+00 0.000E+00 0.111E+00 0.146E-02 0.114E-11 0.138E-03 -.667E+02 -.464E-11 0.287E+03 0.668E+02 0.149E-11 -.287E+03 -.157E+00 0.000E+00 -.795E+00 -.783E-03 0.812E-13 0.270E-02 -.481E+02 -.545E+02 0.622E+03 0.485E+02 0.548E+02 -.621E+03 -.337E+00 -.242E+00 -.693E+00 0.986E-03 0.424E-04 -.334E-04 -.481E+02 0.545E+02 0.622E+03 0.485E+02 -.548E+02 -.621E+03 -.337E+00 0.242E+00 -.693E+00 0.986E-03 -.424E-04 -.334E-04 0.130E+02 -.237E-11 0.100E+04 -.125E+02 -.985E-12 -.100E+04 -.596E+00 0.000E+00 0.553E+00 -.927E-03 -.141E-11 0.279E-03 0.275E+02 -.654E-11 0.110E+04 -.280E+02 -.634E-12 -.110E+04 0.556E+00 0.000E+00 0.620E+00 -.197E-03 -.140E-11 -.422E-03 0.479E+02 -.344E+02 0.110E+04 -.485E+02 0.347E+02 -.110E+04 0.525E+00 -.388E+00 0.102E+01 -.447E-03 0.150E-03 -.784E-03 0.479E+02 0.344E+02 0.110E+04 -.485E+02 -.347E+02 -.110E+04 0.525E+00 0.388E+00 0.102E+01 -.447E-03 -.150E-03 -.784E-03 -.140E+03 -.143E+03 -.143E+03 0.166E+03 0.172E+03 0.161E+03 -.256E+02 -.290E+02 -.181E+02 0.233E-02 0.112E-02 0.160E-02 -.140E+03 0.143E+03 -.143E+03 0.166E+03 -.172E+03 0.161E+03 -.256E+02 0.290E+02 -.181E+02 0.233E-02 -.112E-02 0.160E-02 -.128E+03 0.247E+03 -.285E+02 0.155E+03 -.283E+03 0.343E+02 -.270E+02 0.360E+02 -.583E+01 0.118E-02 -.353E-02 0.208E-02 -.128E+03 -.247E+03 -.285E+02 0.155E+03 0.283E+03 0.343E+02 -.270E+02 -.360E+02 -.583E+01 0.118E-02 0.353E-02 0.208E-02 0.235E+03 0.624E+02 -.131E+03 -.278E+03 -.690E+02 0.147E+03 0.425E+02 0.657E+01 -.161E+02 -.161E-02 -.158E-02 0.159E-03 0.235E+03 -.624E+02 -.131E+03 -.278E+03 0.690E+02 0.147E+03 0.425E+02 -.657E+01 -.161E+02 -.161E-02 0.158E-02 0.159E-03 -.903E+02 -.199E+03 -.857E+02 0.104E+03 0.237E+03 0.974E+02 -.142E+02 -.381E+02 -.117E+02 -.896E-03 -.220E-02 -.314E-03 -.903E+02 0.199E+03 -.857E+02 0.104E+03 -.237E+03 0.974E+02 -.142E+02 0.381E+02 -.117E+02 -.896E-03 0.220E-02 -.314E-03 -.614E+02 0.215E+03 -.642E+02 0.693E+02 -.255E+03 0.758E+02 -.792E+01 0.400E+02 -.117E+02 0.174E-02 -.210E-02 0.216E-02 -.614E+02 -.215E+03 -.642E+02 0.693E+02 0.255E+03 0.758E+02 -.792E+01 -.400E+02 -.117E+02 0.174E-02 0.210E-02 0.216E-02 0.202E+03 -.342E+02 0.103E+02 -.239E+03 0.458E+02 -.323E+01 0.375E+02 -.117E+02 -.713E+01 -.978E-03 -.148E-02 0.200E-02 0.202E+03 0.342E+02 0.103E+02 -.239E+03 -.458E+02 -.323E+01 0.375E+02 0.117E+02 -.713E+01 -.978E-03 0.148E-02 0.200E-02 0.155E+02 -.198E+02 0.611E+03 -.208E+02 0.303E+02 -.644E+03 0.526E+01 -.104E+02 0.329E+02 -.158E-02 -.324E-03 0.167E-02 0.155E+02 0.198E+02 0.611E+03 -.208E+02 -.303E+02 -.644E+03 0.526E+01 0.104E+02 0.329E+02 -.158E-02 0.324E-03 0.167E-02 -.674E+02 0.181E+02 0.653E+03 0.753E+02 -.170E+02 -.694E+03 -.800E+01 -.106E+01 0.412E+02 0.205E-02 -.603E-03 -.376E-02 -.674E+02 -.181E+02 0.653E+03 0.753E+02 0.170E+02 -.694E+03 -.800E+01 0.106E+01 0.412E+02 0.205E-02 0.603E-03 -.376E-02 0.130E+03 0.595E-12 -.166E+03 -.943E+02 0.338E-12 0.182E+03 -.361E+02 0.000E+00 -.159E+02 -.704E-03 -.925E-12 0.321E-02 -.371E+02 0.448E+02 0.627E+03 0.592E+02 -.271E+02 -.632E+03 -.220E+02 -.177E+02 0.545E+01 -.285E-02 0.384E-03 0.203E-02 -.371E+02 -.448E+02 0.627E+03 0.592E+02 0.271E+02 -.632E+03 -.220E+02 0.177E+02 0.545E+01 -.285E-02 -.384E-03 0.203E-02 -.187E+03 -.113E+03 -.222E+03 0.209E+03 0.110E+03 0.259E+03 -.220E+02 0.269E+01 -.368E+02 0.163E-03 -.224E-02 0.380E-03 -.187E+03 0.113E+03 -.222E+03 0.209E+03 -.110E+03 0.259E+03 -.220E+02 -.269E+01 -.368E+02 0.163E-03 0.224E-02 0.380E-03 -.227E+02 0.156E+03 -.304E+03 -.563E+01 -.148E+03 0.329E+03 0.283E+02 -.800E+01 -.256E+02 -.270E-03 -.140E-02 0.133E-02 -.227E+02 -.156E+03 -.304E+03 -.563E+01 0.148E+03 0.329E+03 0.283E+02 0.800E+01 -.256E+02 -.270E-03 0.140E-02 0.133E-02 0.480E+02 0.673E+02 0.541E+03 -.580E+02 -.424E+02 -.557E+03 0.997E+01 -.248E+02 0.160E+02 0.824E-03 -.260E-03 0.230E-02 0.480E+02 -.673E+02 0.541E+03 -.580E+02 0.424E+02 -.557E+03 0.997E+01 0.248E+02 0.160E+02 0.824E-03 0.260E-03 0.230E-02 0.730E+02 -.250E+03 -.648E+03 -.833E+02 0.284E+03 0.637E+03 0.104E+02 -.346E+02 0.116E+02 -.791E-03 -.171E-02 -.471E-03 0.730E+02 0.250E+03 -.648E+03 -.833E+02 -.284E+03 0.637E+03 0.104E+02 0.346E+02 0.116E+02 -.791E-03 0.171E-02 -.471E-03 0.133E+03 0.288E+03 -.749E+03 -.149E+03 -.321E+03 0.743E+03 0.162E+02 0.336E+02 0.608E+01 0.779E-03 -.888E-03 0.384E-03 0.133E+03 -.288E+03 -.749E+03 -.149E+03 0.321E+03 0.743E+03 0.162E+02 -.336E+02 0.608E+01 0.779E-03 0.888E-03 0.384E-03 -.261E+03 0.209E+02 -.653E+03 0.297E+03 -.158E+02 0.639E+03 -.362E+02 -.512E+01 0.135E+02 -.187E-02 -.196E-02 0.125E-02 -.261E+03 -.209E+02 -.653E+03 0.297E+03 0.158E+02 0.639E+03 -.362E+02 0.512E+01 0.135E+02 -.187E-02 0.196E-02 0.125E-02 0.184E+03 -.197E+03 -.724E+03 -.204E+03 0.225E+03 0.716E+03 0.208E+02 -.278E+02 0.818E+01 0.224E-02 -.364E-02 0.199E-02 0.184E+03 0.197E+03 -.724E+03 -.204E+03 -.225E+03 0.716E+03 0.208E+02 0.278E+02 0.818E+01 0.224E-02 0.364E-02 0.199E-02 0.134E+03 0.221E+03 -.661E+03 -.151E+03 -.247E+03 0.650E+03 0.170E+02 0.264E+02 0.110E+02 -.459E-03 -.158E-02 -.330E-03 0.134E+03 -.221E+03 -.661E+03 -.151E+03 0.247E+03 0.650E+03 0.170E+02 -.264E+02 0.110E+02 -.459E-03 0.158E-02 -.330E-03 -.280E+03 0.540E+02 -.748E+03 0.320E+03 -.615E+02 0.743E+03 -.400E+02 0.749E+01 0.512E+01 0.168E-02 -.231E-02 -.124E-02 -.280E+03 -.540E+02 -.748E+03 0.320E+03 0.615E+02 0.743E+03 -.400E+02 -.749E+01 0.512E+01 0.168E-02 0.231E-02 -.124E-02 -.748E+00 0.479E+02 -.125E+04 0.540E+01 -.469E+02 0.131E+04 -.467E+01 -.101E+01 -.531E+02 0.428E-03 -.518E-03 0.227E-02 -.748E+00 -.479E+02 -.125E+04 0.540E+01 0.469E+02 0.131E+04 -.467E+01 0.101E+01 -.531E+02 0.428E-03 0.518E-03 0.227E-02 0.328E+02 0.205E+02 -.125E+04 -.400E+02 -.214E+02 0.130E+04 0.717E+01 0.900E+00 -.536E+02 -.273E-03 -.247E-02 -.160E-02 0.328E+02 -.205E+02 -.125E+04 -.400E+02 0.214E+02 0.130E+04 0.717E+01 -.900E+00 -.536E+02 -.273E-03 0.247E-02 -.160E-02 -.129E+03 0.595E-12 -.598E+03 0.978E+02 0.118E-11 0.580E+03 0.312E+02 0.000E+00 0.185E+02 0.421E-03 -.149E-11 -.153E-04 0.139E+03 0.149E-11 -.260E+03 -.104E+03 -.183E-11 0.269E+03 -.354E+02 0.000E+00 -.861E+01 -.575E-03 0.681E-12 -.828E-03 -.144E+03 0.214E-13 -.570E+03 0.113E+03 -.126E-11 0.559E+03 0.307E+02 0.000E+00 0.106E+02 -.786E-03 0.158E-11 0.155E-02 -.220E+01 -.658E+02 0.901E+03 -.605E+01 0.982E+02 -.907E+03 0.825E+01 -.324E+02 0.567E+01 0.189E-03 -.101E-02 -.131E-03 -.220E+01 0.658E+02 0.901E+03 -.605E+01 -.982E+02 -.907E+03 0.825E+01 0.324E+02 0.567E+01 0.189E-03 0.101E-02 -.131E-03 0.124E+03 -.128E+03 -.572E+03 -.124E+03 0.127E+03 0.534E+03 -.580E+00 0.789E+00 0.383E+02 0.404E-03 -.257E-02 -.919E-03 0.124E+03 0.128E+03 -.572E+03 -.124E+03 -.127E+03 0.534E+03 -.580E+00 -.789E+00 0.383E+02 0.404E-03 0.257E-02 -.919E-03 0.101E+03 0.168E+03 -.540E+03 -.108E+03 -.169E+03 0.504E+03 0.719E+01 0.122E+01 0.356E+02 -.395E-03 -.215E-02 0.116E-02 0.101E+03 -.168E+03 -.540E+03 -.108E+03 0.169E+03 0.504E+03 0.719E+01 -.122E+01 0.356E+02 -.395E-03 0.215E-02 0.116E-02 0.139E+02 0.480E+01 0.865E+03 0.714E+01 0.496E+01 -.841E+03 -.210E+02 -.975E+01 -.238E+02 -.160E-02 -.487E-03 -.166E-03 0.139E+02 -.480E+01 0.865E+03 0.714E+01 -.496E+01 -.841E+03 -.210E+02 0.975E+01 -.238E+02 -.160E-02 0.487E-03 -.166E-03 0.620E+02 0.249E-11 0.276E+03 -.390E+02 -.237E-11 -.244E+03 -.230E+02 0.000E+00 -.322E+02 0.313E-03 -.346E-12 -.835E-03 -.134E+03 0.140E-11 -.944E+03 0.137E+03 -.571E-12 0.904E+03 -.365E+01 0.000E+00 0.399E+02 -.303E-02 0.157E-11 0.171E-02 0.408E+02 0.593E-13 0.884E+02 -.426E+02 0.591E-13 -.967E+02 0.172E+01 0.000E+00 0.832E+01 -.231E-04 -.864E-13 0.454E-03 0.906E+02 0.646E-13 -.903E+02 -.977E+02 0.217E-12 0.948E+02 0.714E+01 0.000E+00 -.457E+01 -.631E-04 -.120E-12 0.321E-03 0.533E+02 0.101E+02 0.150E+03 -.591E+02 -.103E+02 -.153E+03 0.577E+01 0.175E+00 0.379E+01 -.467E-03 0.731E-04 0.144E-03 0.533E+02 -.101E+02 0.150E+03 -.591E+02 0.103E+02 -.153E+03 0.577E+01 -.175E+00 0.379E+01 -.467E-03 -.731E-04 0.144E-03 -.158E+01 0.534E+02 0.307E+02 0.141E+01 -.587E+02 -.255E+02 0.142E+00 0.527E+01 -.518E+01 -.358E-03 -.172E-03 0.494E-03 -.158E+01 -.534E+02 0.307E+02 0.141E+01 0.587E+02 -.255E+02 0.142E+00 -.527E+01 -.518E+01 -.358E-03 0.172E-03 0.494E-03 -.427E+02 -.744E+01 0.730E+02 0.456E+02 0.585E+01 -.805E+02 -.285E+01 0.163E+01 0.755E+01 0.172E-03 -.251E-03 0.375E-04 -.427E+02 0.744E+01 0.730E+02 0.456E+02 -.585E+01 -.805E+02 -.285E+01 -.163E+01 0.755E+01 0.172E-03 0.251E-03 0.375E-04 0.200E+02 -.446E+02 -.176E+02 -.271E+02 0.479E+02 0.170E+02 0.705E+01 -.339E+01 0.561E+00 0.217E-03 -.386E-03 0.858E-04 0.200E+02 0.446E+02 -.176E+02 -.271E+02 -.479E+02 0.170E+02 0.705E+01 0.339E+01 0.561E+00 0.217E-03 0.386E-03 0.858E-04 -.648E+02 0.268E+02 -.644E+02 0.726E+02 -.258E+02 0.661E+02 -.785E+01 -.106E+01 -.172E+01 0.465E-04 -.271E-03 0.153E-03 -.648E+02 -.268E+02 -.644E+02 0.726E+02 0.258E+02 0.661E+02 -.785E+01 0.106E+01 -.172E+01 0.465E-04 0.271E-03 0.153E-03 -.392E+01 0.522E+02 0.522E+02 0.309E+01 -.562E+02 -.595E+02 0.886E+00 0.392E+01 0.724E+01 -.223E-03 -.227E-03 0.211E-03 -.392E+01 -.522E+02 0.522E+02 0.309E+01 0.562E+02 -.595E+02 0.886E+00 -.392E+01 0.724E+01 -.223E-03 0.227E-03 0.211E-03 0.899E+01 0.884E+02 0.980E+02 -.908E+01 -.963E+02 -.993E+02 0.116E+00 0.785E+01 0.134E+01 0.799E-04 -.191E-03 0.338E-03 0.899E+01 -.884E+02 0.980E+02 -.908E+01 0.963E+02 -.993E+02 0.116E+00 -.785E+01 0.134E+01 0.799E-04 0.191E-03 0.338E-03 -.152E+02 0.275E+01 0.138E+02 0.186E+02 -.159E+01 -.779E+01 -.348E+01 -.120E+01 -.600E+01 0.139E-03 -.686E-04 0.451E-03 -.152E+02 -.275E+01 0.138E+02 0.186E+02 0.159E+01 -.779E+01 -.348E+01 0.120E+01 -.600E+01 0.139E-03 0.686E-04 0.451E-03 -.349E+02 0.227E-12 -.219E+03 0.357E+02 0.218E-12 0.228E+03 -.750E+00 0.000E+00 -.849E+01 0.530E-05 -.248E-12 -.297E-03 -.947E+02 -.124E-12 -.576E+02 0.103E+03 0.226E-12 0.541E+02 -.779E+01 0.000E+00 0.351E+01 -.330E-03 -.168E-12 0.411E-03 0.439E+02 0.974E-13 0.533E+02 -.466E+02 -.361E-12 -.610E+02 0.271E+01 0.000E+00 0.765E+01 -.130E-03 0.372E-13 -.297E-03 -.391E+02 0.982E-13 -.180E+03 0.401E+02 -.159E-12 0.187E+03 -.976E+00 0.000E+00 -.699E+01 -.219E-03 0.283E-12 0.204E-03 0.934E+02 -.885E-13 -.115E+03 -.100E+03 -.329E-12 0.120E+03 0.666E+01 0.000E+00 -.522E+01 -.764E-04 0.144E-12 -.747E-04 -.105E+03 0.195E-13 -.530E+02 0.113E+03 -.269E-12 0.494E+02 -.766E+01 0.000E+00 0.368E+01 -.779E-04 0.203E-12 0.101E-03 -.507E+02 0.218E+02 0.967E+02 0.558E+02 -.242E+02 -.929E+02 -.509E+01 0.235E+01 -.380E+01 0.175E-03 -.141E-03 0.171E-04 -.507E+02 -.218E+02 0.967E+02 0.558E+02 0.242E+02 -.929E+02 -.509E+01 -.235E+01 -.380E+01 0.175E-03 0.141E-03 0.171E-04 0.197E+02 0.489E+02 0.193E+03 -.218E+02 -.551E+02 -.197E+03 0.210E+01 0.611E+01 0.399E+01 -.558E-04 -.109E-03 -.921E-04 0.197E+02 -.489E+02 0.193E+03 -.218E+02 0.551E+02 -.197E+03 0.210E+01 -.611E+01 0.399E+01 -.558E-04 0.109E-03 -.921E-04 0.629E+02 -.187E+02 -.166E+03 -.695E+02 0.169E+02 0.171E+03 0.665E+01 0.186E+01 -.443E+01 0.146E-03 -.419E-03 -.130E-03 0.629E+02 0.187E+02 -.166E+03 -.695E+02 -.169E+02 0.171E+03 0.665E+01 -.186E+01 -.443E+01 0.146E-03 0.419E-03 -.130E-03 -.954E+01 -.459E+02 -.162E+03 0.153E+02 0.492E+02 0.166E+03 -.576E+01 -.336E+01 -.382E+01 -.143E-03 -.455E-03 -.118E-03 -.954E+01 0.459E+02 -.162E+03 0.153E+02 -.492E+02 0.166E+03 -.576E+01 0.336E+01 -.382E+01 -.143E-03 0.455E-03 -.118E-03 0.450E+02 0.161E+02 -.188E+03 -.496E+02 -.134E+02 0.195E+03 0.463E+01 -.265E+01 -.619E+01 -.253E-03 -.289E-03 0.211E-03 0.450E+02 -.161E+02 -.188E+03 -.496E+02 0.134E+02 0.195E+03 0.463E+01 0.265E+01 -.619E+01 -.253E-03 0.289E-03 0.211E-03 -.115E+02 0.502E+02 -.134E+03 0.171E+02 -.533E+02 0.136E+03 -.560E+01 0.317E+01 -.225E+01 0.151E-03 -.451E-03 0.170E-03 -.115E+02 -.502E+02 -.134E+03 0.171E+02 0.533E+02 0.136E+03 -.560E+01 -.317E+01 -.225E+01 0.151E-03 0.451E-03 0.170E-03 0.177E+02 0.693E+02 0.167E+03 -.190E+02 -.769E+02 -.169E+03 0.128E+01 0.755E+01 0.166E+01 -.154E-03 0.138E-03 0.204E-04 0.177E+02 -.693E+02 0.167E+03 -.190E+02 0.769E+02 -.169E+03 0.128E+01 -.755E+01 0.166E+01 -.154E-03 -.138E-03 0.204E-04 0.457E+02 -.371E+02 0.198E+03 -.501E+02 0.420E+02 -.202E+03 0.441E+01 -.488E+01 0.436E+01 -.651E-04 -.251E-03 0.970E-04 0.457E+02 0.371E+02 0.198E+03 -.501E+02 -.420E+02 -.202E+03 0.441E+01 0.488E+01 0.436E+01 -.651E-04 0.251E-03 0.970E-04 -.169E+02 0.304E-12 0.146E+03 0.196E+02 -.294E-12 -.153E+03 -.277E+01 0.000E+00 0.678E+01 0.950E-05 -.120E-12 -.537E-04 0.633E+02 0.425E-13 -.207E+03 -.707E+02 -.726E-13 0.211E+03 0.745E+01 0.000E+00 -.404E+01 -.122E-04 0.260E-12 0.249E-03 0.850E+02 -.177E-13 0.525E+02 -.932E+02 -.431E-12 -.531E+02 0.822E+01 0.000E+00 0.574E+00 0.273E-03 -.202E-13 -.159E-03 -.816E+02 -.248E-13 -.208E+03 0.880E+02 -.778E-13 0.214E+03 -.645E+01 0.000E+00 -.554E+01 0.146E-03 0.170E-12 0.318E-03 ----------------------------------------------------------------------------------------------- 0.666E+02 -.240E-10 0.132E+03 0.142E-12 0.276E-12 0.881E-12 -.666E+02 0.000E+00 -.133E+03 0.900E-02 0.580E-11 0.422E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.93707 8.02780 1.57615 0.005403 0.000000 -0.012116 4.45616 8.02780 4.09353 -0.000839 0.000000 -0.006050 5.59101 13.19335 4.55545 0.000205 0.004841 -0.000093 5.59101 2.86225 4.55545 0.000205 -0.004841 -0.000093 0.03081 0.00000 4.20467 -0.001657 0.000000 -0.000072 3.42033 0.00000 1.33972 -0.004574 0.000000 0.003203 2.87604 4.95564 2.18549 -0.004696 -0.003854 0.002295 2.87604 11.09996 2.18549 -0.004696 0.003854 0.002295 8.87868 12.18505 3.26355 0.008596 -0.028813 -0.011710 8.87868 3.87055 3.26355 0.008596 0.028813 -0.011710 1.39424 12.18609 7.97547 0.007830 0.003778 0.007974 1.39424 3.86951 7.97547 0.007830 -0.003778 0.007974 8.39502 0.00000 8.23426 0.017625 0.000000 0.000723 3.46662 8.02780 7.98674 -0.014031 0.000000 -0.011862 6.15407 11.80736 8.21218 0.013416 -0.010457 0.004791 6.15407 4.24824 8.21218 0.013416 0.010457 0.004791 8.52707 13.35691 6.15645 -0.005473 -0.008621 0.008028 8.52707 2.69869 6.15645 -0.005473 0.008621 0.008028 3.78693 10.75397 5.94876 0.020738 0.018392 -0.007877 3.78693 5.30163 5.94876 0.020738 -0.018392 -0.007877 8.52492 13.27952 9.89899 0.006614 -0.008021 0.003547 8.52492 2.77608 9.89899 0.006614 0.008021 0.003547 3.56173 10.76136 9.81872 0.004950 -0.006268 -0.000053 3.56173 5.29424 9.81872 0.004950 0.006268 -0.000053 1.37693 8.02780 2.79701 -0.001251 0.000000 -0.008382 7.54418 8.02780 4.89850 0.006714 0.000000 -0.004212 2.77200 14.11987 3.69272 -0.002467 -0.001274 -0.001725 2.77200 1.93573 3.69272 -0.002467 0.001274 -0.001725 6.45437 0.00000 1.99199 0.005270 0.000000 -0.006553 0.41680 0.00000 1.02350 -0.002232 0.000000 -0.000795 5.69467 5.70293 1.18101 -0.000740 0.005935 -0.006147 5.69467 10.35267 1.18101 -0.000740 -0.005935 -0.006147 4.74445 11.67429 6.59984 0.011280 -0.004150 0.023064 4.74445 4.38131 6.59984 0.011280 0.004150 0.023064 9.48696 12.28032 6.44132 0.019952 -0.010781 0.008828 9.48696 3.77528 6.44132 0.019952 0.010781 0.008828 7.18562 13.06033 6.66180 0.003006 0.008830 -0.009332 7.18562 2.99527 6.66180 0.003006 -0.008830 -0.009332 9.03276 14.68198 6.61223 0.003470 -0.000566 -0.008181 9.03276 1.37362 6.61223 0.003470 0.000566 -0.008181 3.97788 9.36182 6.41328 -0.018015 0.013993 0.000799 3.97788 6.69378 6.41328 -0.018015 -0.013993 0.000799 2.37604 11.21667 6.20146 0.017980 -0.024686 -0.025586 2.37604 4.83893 6.20146 0.017980 0.024686 -0.025586 8.41830 13.48556 4.62853 -0.014162 0.024286 0.009810 8.41830 2.57004 4.62853 -0.014162 -0.024286 0.009810 4.03616 10.78013 4.46877 -0.028811 -0.010777 0.017943 4.03616 5.27547 4.46877 -0.028811 0.010777 0.017943 1.50430 8.02780 7.10980 0.010047 0.000000 0.008252 7.79638 10.50460 3.21304 0.018921 0.004200 -0.009600 7.79638 5.55100 3.21304 0.018921 -0.004200 -0.009600 2.08922 14.01964 7.10387 0.006385 0.009353 0.002279 2.08922 2.03596 7.10387 0.006385 -0.009353 0.002279 7.28840 10.14027 7.49276 -0.005105 -0.001269 0.007111 7.28840 5.91533 7.49276 -0.005105 0.001269 0.007111 0.80523 10.99482 4.01008 -0.005641 0.009063 -0.014842 0.80523 5.06078 4.01008 -0.005641 -0.009063 -0.014842 2.96525 11.99369 9.17072 -0.000095 0.002939 -0.007661 2.96525 4.06191 9.17072 -0.000095 -0.002939 -0.007661 7.74822 12.06538 9.43097 -0.009729 0.011720 -0.034501 7.74822 3.99022 9.43097 -0.009729 -0.011720 -0.034501 0.24405 13.24418 9.20157 -0.011598 -0.000886 -0.013103 0.24405 2.81142 9.20157 -0.011598 0.000886 -0.013103 7.77334 14.50613 9.38085 0.004539 -0.016454 0.002447 7.77334 1.54947 9.38085 0.004539 0.016454 0.002447 2.84530 9.56868 9.15285 0.002186 -0.001538 0.004878 2.84530 6.48692 9.15285 0.002186 0.001538 0.004878 4.99668 10.71018 9.41883 -0.003801 0.014267 -0.004475 4.99668 5.34542 9.41883 -0.003801 -0.014267 -0.004475 8.64963 13.31831 11.33243 -0.000899 0.019934 0.033208 8.64963 2.73729 11.33243 -0.000899 -0.019934 0.033208 3.36894 10.73685 11.24208 -0.006889 -0.004304 0.001319 3.36894 5.31875 11.24208 -0.006889 0.004304 0.001319 5.35425 8.02780 8.72232 0.022396 0.000000 0.006326 6.51826 0.00000 7.33413 0.007413 0.000000 -0.000579 0.74845 0.00000 8.81543 -0.008539 0.000000 0.003140 0.59413 2.95716 2.00634 -0.008151 0.006512 -0.001721 0.59413 13.09844 2.00634 -0.008151 -0.006512 -0.001721 5.28458 13.63790 8.73338 -0.000291 -0.006627 0.002036 5.28458 2.41770 8.73338 -0.000291 0.006627 0.002036 0.41737 10.38698 8.61366 -0.001117 -0.002145 0.002646 0.41737 5.66862 8.61366 -0.001117 0.002145 0.002646 7.29763 3.11010 2.06020 -0.004867 -0.003225 -0.004599 7.29763 12.94550 2.06020 -0.004867 0.003225 -0.004599 5.34858 0.00000 4.81128 -0.000519 0.000000 0.003018 0.99293 0.00000 11.39816 -0.025126 0.000000 0.016358 1.28494 8.02780 6.16605 -0.017970 0.000000 0.012253 0.67115 8.02780 7.61021 -0.006744 0.000000 -0.009993 6.95066 10.46134 2.66275 -0.006328 -0.001602 0.004861 6.95066 5.59426 2.66275 -0.006328 0.001602 0.004861 7.76116 9.78413 3.90315 -0.007856 -0.001429 -0.001070 7.76116 6.27147 3.90315 -0.007856 0.001429 -0.001070 2.40356 13.83546 6.19673 -0.007118 -0.001569 -0.000184 2.40356 2.22014 6.19673 -0.007118 0.001569 -0.000184 1.20064 14.44240 6.99681 0.001327 0.004293 0.002021 1.20064 1.61320 6.99681 0.001327 -0.004293 0.002021 8.24867 10.25745 7.67442 0.013458 -0.001925 0.000693 8.24867 5.79815 7.67442 0.013458 0.001925 0.000693 7.20739 9.68454 6.63460 0.018243 -0.004364 -0.005717 7.20739 6.37106 6.63460 0.018243 0.004364 -0.005717 0.79680 10.02181 3.85455 0.005020 0.005946 0.008059 0.79680 6.03379 3.85455 0.005020 -0.005946 0.008059 1.31529 11.14499 4.87264 -0.000329 -0.007233 0.006429 1.31529 4.91061 4.87264 -0.000329 0.007233 0.006429 5.46085 8.02780 9.68778 -0.001583 0.000000 -0.006411 6.24383 8.02780 8.33858 -0.008447 0.000000 -0.014597 6.17555 0.00000 6.41578 -0.018675 0.000000 0.010264 0.90432 0.00000 9.81135 0.005981 0.000000 0.003195 5.74191 0.00000 7.91832 -0.008004 0.000000 -0.017370 1.62345 0.00000 8.40054 -0.005556 0.000000 0.001086 1.35359 2.59867 2.57404 0.005742 -0.004682 0.005391 1.35359 13.45693 2.57404 0.005742 0.004682 0.005391 0.32285 2.14631 1.49295 -0.002381 -0.001992 -0.001427 0.32285 13.90929 1.49295 -0.002381 0.001992 -0.001427 4.50712 13.42556 9.29231 -0.004841 0.000860 -0.002128 4.50712 2.63004 9.29231 -0.004841 -0.000860 -0.002128 6.01275 14.06793 9.25673 -0.004019 -0.002175 -0.002150 6.01275 1.98767 9.25673 -0.004019 0.002175 -0.002150 9.48022 10.69796 9.37377 0.008044 0.004162 0.011292 9.48022 5.35764 9.37377 0.008044 -0.004162 0.011292 1.25013 9.92485 8.96976 0.001337 0.002465 -0.002642 1.25013 6.13075 8.96976 0.001337 -0.002465 -0.002642 7.12056 2.16246 1.83524 -0.001197 -0.000768 0.001588 7.12056 13.89314 1.83524 -0.001197 0.000768 0.001588 6.73609 3.70291 1.50441 0.000753 0.004007 0.007457 6.73609 12.35269 1.50441 0.000753 -0.004007 0.007457 5.70153 0.00000 3.87622 0.002263 0.000000 0.006913 0.15254 0.00000 11.88670 -0.002666 0.000000 -0.009541 4.37505 0.00000 4.72165 -0.005209 0.000000 0.008554 1.71215 0.00000 12.04685 -0.024246 0.000000 -0.003295 ----------------------------------------------------------------------------------- total drift: -0.029464 -0.000000 0.018182 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4662712027 eV energy without entropy= -680.4662712027 energy(sigma->0) = -680.46627120 d Force = 0.6173400E-03[ 0.467E-03, 0.768E-03] d Energy = 0.6441921E-03-0.269E-04 d Force = 0.3317203E+01[ 0.332E+01, 0.332E+01] d Ewald = 0.3317202E+01 0.598E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000644 1 .order -0.000617 -0.000768 -0.000467 (g-gl).g = 0.274E-02 g.g = 0.351E-02 gl.gl = 0.587E-02 g(Force) = 0.351E-02 g(Stress)= 0.000E+00 ortho = 0.371E-03 gamma = 0.46712 trial = 0.20880 opt step = 0.53199 (harmonic = 0.53199) maximal distance =0.00344700 next E = -680.466605 (d E = -0.00098) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2219953E-03 (-0.2358739E-01) number of electron 560.0000006 magnetization augmentation part 34.9559933 magnetization free energy = -0.670933608382E+03 energy without entropy= -0.670933608382E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4966765E-03 (-0.5859950E-03) number of electron 560.0000006 magnetization augmentation part 34.9564457 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0571 1.0571 free energy = -0.670934105058E+03 energy without entropy= -0.670934105058E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3698407E-04 (-0.1739088E-04) number of electron 560.0000006 magnetization augmentation part 34.9560361 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4104 1.0093 1.8114 free energy = -0.670934068074E+03 energy without entropy= -0.670934068074E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2765810E-06 (-0.9539218E-05) number of electron 560.0000006 magnetization augmentation part 34.9560361 magnetization free energy = -0.670934067798E+03 energy without entropy= -0.670934067798E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1063 2 -39.8176 3 -39.5850 4 -39.5850 5 -39.9271 6 -40.5882 7 -40.5004 8 -40.5004 9 -44.2074 10 -44.2074 11 -42.3918 12 -42.3918 13 -42.3426 14 -42.3787 15 -42.3189 16 -42.3189 17 -99.0792 18 -99.0792 19 -98.7454 20 -98.7454 21 -97.1086 22 -97.1086 23 -97.2020 24 -97.2020 25 -98.1863 26 -98.3736 27 -98.1938 28 -98.1938 29 -98.1044 30 -97.5109 31 -98.1410 32 -98.1410 33 -78.2806 34 -78.2806 35 -78.5270 36 -78.5270 37 -78.5235 38 -78.5235 39 -78.6914 40 -78.6914 41 -78.2923 42 -78.2923 43 -78.4284 44 -78.4284 45 -78.9804 46 -78.9804 47 -78.2699 48 -78.2699 49 -79.3827 50 -80.2988 51 -80.2988 52 -78.9175 53 -78.9175 54 -79.0289 55 -79.0289 56 -79.9825 57 -79.9825 58 -77.0064 59 -77.0064 60 -76.8907 61 -76.8907 62 -76.8346 63 -76.8346 64 -77.0024 65 -77.0024 66 -77.1923 67 -77.1923 68 -76.9225 69 -76.9225 70 -76.1894 71 -76.1894 72 -76.2650 73 -76.2650 74 -78.5440 75 -78.6453 76 -77.9811 77 -80.2123 78 -80.2123 79 -78.1528 80 -78.1528 81 -78.5295 82 -78.5295 83 -80.3644 84 -80.3644 85 -79.5612 86 -77.9456 87 -43.4426 88 -43.2120 89 -43.3066 90 -43.3066 91 -43.5377 92 -43.5377 93 -42.7839 94 -42.7839 95 -42.4216 96 -42.4216 97 -42.4454 98 -42.4454 99 -42.9117 100 -42.9117 101 -43.6274 102 -43.6274 103 -42.6398 104 -42.6398 105 -42.3667 106 -42.5017 107 -42.3618 108 -40.8640 109 -42.5811 110 -42.2681 111 -43.2215 112 -43.2215 113 -43.4007 114 -43.4007 115 -41.7506 116 -41.7506 117 -41.4345 118 -41.4345 119 -42.1396 120 -42.1396 121 -41.3620 122 -41.3620 123 -43.6816 124 -43.6816 125 -43.7898 126 -43.7898 127 -42.8998 128 -41.7294 129 -43.4317 130 -42.0227 E-fermi : -2.6626 XC(G=0): -3.8796 alpha+bet : -3.0568 Fermi energy: -2.6625626178 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8071 2.00000 2 -33.3031 2.00000 3 -33.2228 2.00000 4 -33.2227 2.00000 5 -32.6429 2.00000 6 -32.5457 2.00000 7 -32.3279 2.00000 8 -32.3275 2.00000 9 -27.5111 2.00000 10 -27.5039 2.00000 11 -27.1007 2.00000 12 -27.0929 2.00000 13 -25.5594 2.00000 14 -25.5530 2.00000 15 -25.4569 2.00000 16 -25.4514 2.00000 17 -24.9965 2.00000 18 -24.9947 2.00000 19 -24.7877 2.00000 20 -24.7848 2.00000 21 -24.7546 2.00000 22 -24.7527 2.00000 23 -24.4977 2.00000 24 -24.4959 2.00000 25 -24.2334 2.00000 26 -24.0976 2.00000 27 -23.7412 2.00000 28 -23.7120 2.00000 29 -23.7024 2.00000 30 -23.6871 2.00000 31 -23.4036 2.00000 32 -23.3531 2.00000 33 -23.3406 2.00000 34 -23.3089 2.00000 35 -23.3041 2.00000 36 -23.2694 2.00000 37 -23.2023 2.00000 38 -23.1862 2.00000 39 -23.0888 2.00000 40 -23.0821 2.00000 41 -23.0249 2.00000 42 -22.9656 2.00000 43 -22.9060 2.00000 44 -22.8927 2.00000 45 -22.8446 2.00000 46 -22.7735 2.00000 47 -22.7702 2.00000 48 -22.7548 2.00000 49 -22.7500 2.00000 50 -22.4056 2.00000 51 -21.4908 2.00000 52 -21.4796 2.00000 53 -21.4040 2.00000 54 -21.3963 2.00000 55 -21.3505 2.00000 56 -21.3395 2.00000 57 -21.3254 2.00000 58 -21.3054 2.00000 59 -21.2732 2.00000 60 -21.2592 2.00000 61 -21.2469 2.00000 62 -21.2342 2.00000 63 -18.0078 2.00000 64 -17.8950 2.00000 65 -17.8262 2.00000 66 -17.7945 2.00000 67 -17.7793 2.00000 68 -17.6846 2.00000 69 -17.6707 2.00000 70 -17.3200 2.00000 71 -17.2481 2.00000 72 -17.1795 2.00000 73 -17.1571 2.00000 74 -16.8316 2.00000 75 -16.7860 2.00000 76 -16.7662 2.00000 77 -16.7403 2.00000 78 -16.7254 2.00000 79 -16.7169 2.00000 80 -16.6516 2.00000 81 -16.6500 2.00000 82 -16.5416 2.00000 83 -16.1695 2.00000 84 -16.1595 2.00000 85 -16.0817 2.00000 86 -16.0707 2.00000 87 -16.0464 2.00000 88 -16.0273 2.00000 89 -15.8897 2.00000 90 -15.8728 2.00000 91 -15.8513 2.00000 92 -15.8440 2.00000 93 -15.8317 2.00000 94 -15.8261 2.00000 95 -13.4753 2.00000 96 -13.3200 2.00000 97 -13.1970 2.00000 98 -13.1157 2.00000 99 -13.0008 2.00000 100 -12.8292 2.00000 101 -12.6528 2.00000 102 -12.5543 2.00000 103 -12.4061 2.00000 104 -12.3555 2.00000 105 -12.2327 2.00000 106 -12.2220 2.00000 107 -12.1857 2.00000 108 -12.0180 2.00000 109 -11.8534 2.00000 110 -11.8426 2.00000 111 -11.7332 2.00000 112 -11.6660 2.00000 113 -11.6572 2.00000 114 -11.6081 2.00000 115 -11.5447 2.00000 116 -11.3569 2.00000 117 -11.3243 2.00000 118 -11.1758 2.00000 119 -11.0936 2.00000 120 -11.0253 2.00000 121 -10.9647 2.00000 122 -10.9550 2.00000 123 -10.8907 2.00000 124 -10.8443 2.00000 125 -10.7575 2.00000 126 -10.7521 2.00000 127 -10.7024 2.00000 128 -10.6584 2.00000 129 -10.5929 2.00000 130 -10.5871 2.00000 131 -10.4969 2.00000 132 -10.4070 2.00000 133 -10.4035 2.00000 134 -10.2142 2.00000 135 -10.1743 2.00000 136 -10.1000 2.00000 137 -10.0855 2.00000 138 -10.0517 2.00000 139 -9.9593 2.00000 140 -9.9428 2.00000 141 -9.6977 2.00000 142 -9.6575 2.00000 143 -9.5307 2.00000 144 -9.4171 2.00000 145 -9.3672 2.00000 146 -9.3664 2.00000 147 -9.3444 2.00000 148 -9.2727 2.00000 149 -9.2351 2.00000 150 -8.9767 2.00000 151 -8.9657 2.00000 152 -8.8999 2.00000 153 -8.8858 2.00000 154 -8.6888 2.00000 155 -8.4031 2.00000 156 -8.3733 2.00000 157 -8.3474 2.00000 158 -8.3152 2.00000 159 -8.2195 2.00000 160 -8.1583 2.00000 161 -8.0447 2.00000 162 -8.0048 2.00000 163 -7.9650 2.00000 164 -7.8949 2.00000 165 -7.8894 2.00000 166 -7.8373 2.00000 167 -7.8061 2.00000 168 -7.7709 2.00000 169 -7.7369 2.00000 170 -7.6577 2.00000 171 -7.6549 2.00000 172 -7.5794 2.00000 173 -7.5045 2.00000 174 -7.4551 2.00000 175 -7.4479 2.00000 176 -7.3390 2.00000 177 -7.3301 2.00000 178 -7.2864 2.00000 179 -7.2846 2.00000 180 -7.2403 2.00000 181 -7.2212 2.00000 182 -7.2011 2.00000 183 -7.1765 2.00000 184 -7.1075 2.00000 185 -7.0770 2.00000 186 -7.0662 2.00000 187 -6.9986 2.00000 188 -6.9793 2.00000 189 -6.9290 2.00000 190 -6.9079 2.00000 191 -6.9030 2.00000 192 -6.8357 2.00000 193 -6.7614 2.00000 194 -6.7119 2.00000 195 -6.6934 2.00000 196 -6.6510 2.00000 197 -6.6195 2.00000 198 -6.5488 2.00000 199 -6.4435 2.00000 200 -6.4253 2.00000 201 -6.4252 2.00000 202 -6.3460 2.00000 203 -6.2422 2.00000 204 -6.2295 2.00000 205 -6.2068 2.00000 206 -6.1327 2.00000 207 -6.1217 2.00000 208 -6.0921 2.00000 209 -6.0816 2.00000 210 -6.0704 2.00000 211 -6.0518 2.00000 212 -6.0350 2.00000 213 -6.0283 2.00000 214 -6.0095 2.00000 215 -6.0094 2.00000 216 -5.9853 2.00000 217 -5.9609 2.00000 218 -5.9351 2.00000 219 -5.9270 2.00000 220 -5.8899 2.00000 221 -5.8858 2.00000 222 -5.8778 2.00000 223 -5.8281 2.00000 224 -5.8220 2.00000 225 -5.7931 2.00000 226 -5.7809 2.00000 227 -5.7717 2.00000 228 -5.7320 2.00000 229 -5.7120 2.00000 230 -5.6858 2.00000 231 -5.6560 2.00000 232 -5.6342 2.00000 233 -5.6340 2.00000 234 -5.5402 2.00000 235 -5.5132 2.00000 236 -5.4706 2.00000 237 -5.4033 2.00000 238 -5.3146 2.00000 239 -5.2878 2.00000 240 -5.2586 2.00000 241 -5.2073 2.00000 242 -5.1766 2.00000 243 -5.1533 2.00000 244 -5.1424 2.00000 245 -5.1333 2.00000 246 -5.0974 2.00000 247 -5.0926 2.00000 248 -5.0827 2.00000 249 -5.0584 2.00000 250 -5.0413 2.00000 251 -5.0198 2.00000 252 -5.0169 2.00000 253 -4.9929 2.00000 254 -4.9896 2.00000 255 -4.9650 2.00000 256 -4.9185 2.00000 257 -4.8831 2.00000 258 -4.8312 2.00000 259 -4.8108 2.00000 260 -4.7989 2.00000 261 -4.7908 2.00000 262 -4.7405 2.00000 263 -4.7340 2.00000 264 -4.7080 2.00000 265 -4.6838 2.00000 266 -4.5789 2.00000 267 -4.4685 2.00000 268 -4.3530 2.00000 269 -3.8956 2.00000 270 -3.7229 2.00000 271 -3.6123 2.00000 272 -3.4730 2.00000 273 -3.1303 2.00000 274 -3.0750 2.00000 275 -3.0746 2.00000 276 -3.0469 2.00000 277 -3.0305 2.00000 278 -2.9510 2.00000 279 -2.9190 2.00000 280 -2.9023 2.00000 281 -0.5672 0.00000 282 0.2159 0.00000 283 0.2539 0.00000 284 0.7004 0.00000 285 1.1239 0.00000 286 1.1716 0.00000 287 1.1963 0.00000 288 1.3548 0.00000 289 1.4588 0.00000 290 1.5531 0.00000 291 1.7178 0.00000 292 1.7551 0.00000 293 1.8127 0.00000 294 1.8514 0.00000 295 1.9683 0.00000 296 2.0374 0.00000 297 2.0825 0.00000 298 2.1777 0.00000 299 2.2318 0.00000 300 2.2470 0.00000 301 2.3403 0.00000 302 2.3793 0.00000 303 2.4350 0.00000 304 2.4698 0.00000 305 2.5741 0.00000 306 2.6366 0.00000 307 2.6952 0.00000 308 2.7761 0.00000 309 2.7890 0.00000 310 2.8034 0.00000 311 2.8505 0.00000 312 2.8635 0.00000 313 2.8984 0.00000 314 2.9622 0.00000 315 3.0489 0.00000 316 3.0502 0.00000 317 3.1343 0.00000 318 3.1607 0.00000 319 3.1736 0.00000 320 3.1958 0.00000 321 3.2845 0.00000 322 3.2852 0.00000 323 3.3357 0.00000 324 3.3753 0.00000 325 3.4198 0.00000 326 3.4252 0.00000 327 3.4971 0.00000 328 3.4977 0.00000 329 3.5525 0.00000 330 3.5554 0.00000 331 3.6104 0.00000 332 3.6622 0.00000 333 3.6662 0.00000 334 3.7140 0.00000 335 3.7242 0.00000 336 3.7459 0.00000 337 3.7803 0.00000 338 3.8149 0.00000 339 3.8700 0.00000 340 3.8879 0.00000 341 3.9259 0.00000 342 3.9293 0.00000 343 3.9856 0.00000 344 4.0129 0.00000 345 4.0196 0.00000 346 4.0450 0.00000 347 4.0514 0.00000 348 4.0849 0.00000 349 4.1169 0.00000 350 4.1272 0.00000 351 4.1758 0.00000 352 4.1779 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8071 2.00000 2 -33.3031 2.00000 3 -33.2228 2.00000 4 -33.2227 2.00000 5 -32.6429 2.00000 6 -32.5457 2.00000 7 -32.3279 2.00000 8 -32.3275 2.00000 9 -27.5110 2.00000 10 -27.5039 2.00000 11 -27.1008 2.00000 12 -27.0931 2.00000 13 -25.5586 2.00000 14 -25.5522 2.00000 15 -25.4577 2.00000 16 -25.4522 2.00000 17 -24.9966 2.00000 18 -24.9948 2.00000 19 -24.7877 2.00000 20 -24.7848 2.00000 21 -24.7547 2.00000 22 -24.7528 2.00000 23 -24.4973 2.00000 24 -24.4955 2.00000 25 -24.2334 2.00000 26 -24.0976 2.00000 27 -23.7403 2.00000 28 -23.7111 2.00000 29 -23.7050 2.00000 30 -23.6893 2.00000 31 -23.4030 2.00000 32 -23.3520 2.00000 33 -23.3383 2.00000 34 -23.3094 2.00000 35 -23.3030 2.00000 36 -23.2694 2.00000 37 -23.2025 2.00000 38 -23.1865 2.00000 39 -23.0864 2.00000 40 -23.0808 2.00000 41 -23.0248 2.00000 42 -22.9666 2.00000 43 -22.9087 2.00000 44 -22.8946 2.00000 45 -22.8445 2.00000 46 -22.7731 2.00000 47 -22.7697 2.00000 48 -22.7556 2.00000 49 -22.7509 2.00000 50 -22.4056 2.00000 51 -21.4878 2.00000 52 -21.4767 2.00000 53 -21.3908 2.00000 54 -21.3863 2.00000 55 -21.3568 2.00000 56 -21.3432 2.00000 57 -21.3342 2.00000 58 -21.3130 2.00000 59 -21.2741 2.00000 60 -21.2607 2.00000 61 -21.2472 2.00000 62 -21.2344 2.00000 63 -18.0112 2.00000 64 -17.8951 2.00000 65 -17.8265 2.00000 66 -17.7876 2.00000 67 -17.7796 2.00000 68 -17.6925 2.00000 69 -17.6797 2.00000 70 -17.3195 2.00000 71 -17.2477 2.00000 72 -17.1561 2.00000 73 -17.1481 2.00000 74 -16.8316 2.00000 75 -16.7857 2.00000 76 -16.7662 2.00000 77 -16.7396 2.00000 78 -16.7255 2.00000 79 -16.7184 2.00000 80 -16.6505 2.00000 81 -16.6494 2.00000 82 -16.5622 2.00000 83 -16.1684 2.00000 84 -16.1602 2.00000 85 -16.0819 2.00000 86 -16.0722 2.00000 87 -16.0471 2.00000 88 -16.0272 2.00000 89 -15.8889 2.00000 90 -15.8731 2.00000 91 -15.8511 2.00000 92 -15.8422 2.00000 93 -15.8324 2.00000 94 -15.8262 2.00000 95 -13.4261 2.00000 96 -13.2688 2.00000 97 -13.1880 2.00000 98 -13.1220 2.00000 99 -13.0588 2.00000 100 -12.9122 2.00000 101 -12.6492 2.00000 102 -12.5541 2.00000 103 -12.4029 2.00000 104 -12.3534 2.00000 105 -12.2339 2.00000 106 -12.2214 2.00000 107 -12.1855 2.00000 108 -12.0159 2.00000 109 -11.8768 2.00000 110 -11.8721 2.00000 111 -11.7530 2.00000 112 -11.6553 2.00000 113 -11.6242 2.00000 114 -11.5367 2.00000 115 -11.5285 2.00000 116 -11.3509 2.00000 117 -11.3319 2.00000 118 -11.2008 2.00000 119 -11.1032 2.00000 120 -11.0642 2.00000 121 -10.9314 2.00000 122 -10.9034 2.00000 123 -10.8934 2.00000 124 -10.8466 2.00000 125 -10.8022 2.00000 126 -10.8013 2.00000 127 -10.7433 2.00000 128 -10.6582 2.00000 129 -10.5812 2.00000 130 -10.5700 2.00000 131 -10.4418 2.00000 132 -10.4205 2.00000 133 -10.3781 2.00000 134 -10.1808 2.00000 135 -10.1683 2.00000 136 -10.0928 2.00000 137 -10.0910 2.00000 138 -10.0550 2.00000 139 -9.9725 2.00000 140 -9.9383 2.00000 141 -9.7167 2.00000 142 -9.6796 2.00000 143 -9.5414 2.00000 144 -9.4205 2.00000 145 -9.4073 2.00000 146 -9.3496 2.00000 147 -9.3075 2.00000 148 -9.2712 2.00000 149 -9.1224 2.00000 150 -9.0364 2.00000 151 -8.9689 2.00000 152 -8.9386 2.00000 153 -8.8858 2.00000 154 -8.6635 2.00000 155 -8.4523 2.00000 156 -8.4000 2.00000 157 -8.3729 2.00000 158 -8.2976 2.00000 159 -8.2136 2.00000 160 -8.1539 2.00000 161 -7.9896 2.00000 162 -7.9823 2.00000 163 -7.9565 2.00000 164 -7.9479 2.00000 165 -7.9146 2.00000 166 -7.8392 2.00000 167 -7.7719 2.00000 168 -7.7637 2.00000 169 -7.7303 2.00000 170 -7.6424 2.00000 171 -7.6333 2.00000 172 -7.5671 2.00000 173 -7.5000 2.00000 174 -7.4840 2.00000 175 -7.4742 2.00000 176 -7.4118 2.00000 177 -7.3944 2.00000 178 -7.2848 2.00000 179 -7.2308 2.00000 180 -7.2113 2.00000 181 -7.1749 2.00000 182 -7.1616 2.00000 183 -7.1219 2.00000 184 -7.0812 2.00000 185 -7.0636 2.00000 186 -7.0453 2.00000 187 -7.0236 2.00000 188 -6.9412 2.00000 189 -6.9397 2.00000 190 -6.8951 2.00000 191 -6.8927 2.00000 192 -6.8182 2.00000 193 -6.8173 2.00000 194 -6.7273 2.00000 195 -6.7209 2.00000 196 -6.6984 2.00000 197 -6.6629 2.00000 198 -6.5452 2.00000 199 -6.4542 2.00000 200 -6.4005 2.00000 201 -6.3483 2.00000 202 -6.3136 2.00000 203 -6.2778 2.00000 204 -6.2277 2.00000 205 -6.1967 2.00000 206 -6.1522 2.00000 207 -6.1145 2.00000 208 -6.0940 2.00000 209 -6.0613 2.00000 210 -6.0456 2.00000 211 -6.0387 2.00000 212 -6.0385 2.00000 213 -6.0265 2.00000 214 -6.0105 2.00000 215 -5.9951 2.00000 216 -5.9897 2.00000 217 -5.9752 2.00000 218 -5.9696 2.00000 219 -5.9419 2.00000 220 -5.9142 2.00000 221 -5.8744 2.00000 222 -5.8633 2.00000 223 -5.8561 2.00000 224 -5.8216 2.00000 225 -5.7959 2.00000 226 -5.7740 2.00000 227 -5.7698 2.00000 228 -5.7627 2.00000 229 -5.7288 2.00000 230 -5.6952 2.00000 231 -5.6781 2.00000 232 -5.6342 2.00000 233 -5.6091 2.00000 234 -5.5013 2.00000 235 -5.4810 2.00000 236 -5.4665 2.00000 237 -5.3897 2.00000 238 -5.3376 2.00000 239 -5.2796 2.00000 240 -5.2732 2.00000 241 -5.1840 2.00000 242 -5.1713 2.00000 243 -5.1704 2.00000 244 -5.1562 2.00000 245 -5.1553 2.00000 246 -5.1159 2.00000 247 -5.1136 2.00000 248 -5.1024 2.00000 249 -5.0817 2.00000 250 -5.0507 2.00000 251 -5.0406 2.00000 252 -5.0145 2.00000 253 -5.0083 2.00000 254 -4.9635 2.00000 255 -4.9109 2.00000 256 -4.9080 2.00000 257 -4.8898 2.00000 258 -4.8788 2.00000 259 -4.8206 2.00000 260 -4.8094 2.00000 261 -4.7892 2.00000 262 -4.7524 2.00000 263 -4.7396 2.00000 264 -4.7083 2.00000 265 -4.6918 2.00000 266 -4.5766 2.00000 267 -4.4681 2.00000 268 -4.3555 2.00000 269 -3.8414 2.00000 270 -3.6755 2.00000 271 -3.6594 2.00000 272 -3.5205 2.00000 273 -3.1334 2.00000 274 -3.0824 2.00000 275 -3.0714 2.00000 276 -3.0529 2.00000 277 -3.0041 2.00000 278 -2.9367 2.00000 279 -2.9366 2.00000 280 -2.9153 2.00000 281 -0.0755 0.00000 282 -0.0427 0.00000 283 0.5428 0.00000 284 0.7150 0.00000 285 0.7424 0.00000 286 0.8990 0.00000 287 0.9353 0.00000 288 1.2232 0.00000 289 1.6079 0.00000 290 1.7088 0.00000 291 1.7183 0.00000 292 1.7718 0.00000 293 1.8597 0.00000 294 1.8838 0.00000 295 1.9635 0.00000 296 2.0767 0.00000 297 2.1134 0.00000 298 2.1432 0.00000 299 2.2221 0.00000 300 2.3462 0.00000 301 2.3734 0.00000 302 2.4181 0.00000 303 2.5089 0.00000 304 2.5428 0.00000 305 2.5889 0.00000 306 2.6357 0.00000 307 2.6833 0.00000 308 2.6837 0.00000 309 2.7655 0.00000 310 2.7893 0.00000 311 2.8289 0.00000 312 2.8918 0.00000 313 2.9126 0.00000 314 2.9880 0.00000 315 3.0274 0.00000 316 3.0820 0.00000 317 3.1638 0.00000 318 3.1676 0.00000 319 3.2142 0.00000 320 3.2196 0.00000 321 3.2382 0.00000 322 3.2641 0.00000 323 3.2667 0.00000 324 3.3538 0.00000 325 3.3819 0.00000 326 3.4142 0.00000 327 3.4475 0.00000 328 3.4697 0.00000 329 3.5336 0.00000 330 3.5757 0.00000 331 3.6044 0.00000 332 3.6456 0.00000 333 3.6701 0.00000 334 3.7243 0.00000 335 3.7451 0.00000 336 3.7498 0.00000 337 3.7708 0.00000 338 3.7986 0.00000 339 3.8009 0.00000 340 3.8070 0.00000 341 3.8676 0.00000 342 3.8873 0.00000 343 3.9060 0.00000 344 3.9218 0.00000 345 3.9653 0.00000 346 4.0459 0.00000 347 4.0491 0.00000 348 4.0792 0.00000 349 4.1079 0.00000 350 4.1168 0.00000 351 4.1571 0.00000 352 4.1657 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.096 -0.000 0.001 -0.001 -0.000 0.001 -0.001 -1.096 -1.335 -0.000 0.003 -0.002 -0.000 0.003 -0.002 -0.000 -0.000 -18.264 0.000 -0.000 -17.965 0.000 -0.000 0.001 0.003 0.000 -18.269 0.007 0.000 -17.969 0.007 -0.001 -0.002 -0.000 0.007 -18.262 -0.000 0.007 -17.962 -0.000 -0.000 -17.965 0.000 -0.000 -17.663 0.000 -0.000 0.001 0.003 0.000 -17.969 0.007 0.000 -17.668 0.006 -0.001 -0.002 -0.000 0.007 -17.962 -0.000 0.006 -17.661 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 0.000 0.000 0.002 -0.000 -0.000 0.002 -0.000 -0.000 -0.003 -0.001 0.000 0.003 0.001 0.000 0.003 0.001 0.006 0.001 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.021 0.000 -0.047 0.022 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.197 0.000 -0.226 0.093 0.000 0.192 -0.079 0.000 0.000 -0.008 0.007 0.000 0.000 0.000 3.148 0.000 0.000 -1.137 0.000 0.000 0.057 -0.037 0.000 0.000 0.000 0.047 -0.226 0.000 2.636 0.362 0.000 -0.687 -0.290 0.000 0.000 -0.041 0.007 0.007 -0.021 0.093 0.000 0.362 3.154 0.000 -0.290 -1.125 0.000 0.000 -0.014 -0.025 -0.026 0.000 0.000 -1.137 0.000 0.000 1.136 0.000 0.000 -0.049 0.030 0.000 0.000 0.000 -0.047 0.192 0.000 -0.687 -0.290 0.000 0.745 0.221 0.000 0.000 0.033 -0.005 -0.006 0.022 -0.079 0.000 -0.290 -1.125 0.000 0.221 1.106 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.057 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.037 0.000 0.000 0.030 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.041 -0.014 0.000 0.033 0.012 0.000 0.000 0.005 -0.001 -0.000 -0.004 0.007 0.000 0.007 -0.025 0.000 -0.005 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.000 0.000 0.007 -0.026 0.000 -0.006 0.025 0.000 0.000 -0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130496 Edisp (eV): -9.53266 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127543.87723126817.43942************ 0.00000 -0.00000 706.04520 Hartree136543.51914136509.32564************ -0.00000 -0.00000 440.06909 E(xc) -2505.49799 -2509.36306 -2506.54703 -0.00000 -0.00000 2.13386 Local ************************254939.54148 0.00000 0.00000 -1097.55511 n-local -682.90909 -691.71218 -680.64387 0.00000 0.00000 -2.82669 augment 154.26579 169.97154 156.09473 0.00000 -0.00000 -2.56946 Kinetic 10153.47713 10373.61947 10180.76379 -0.00000 -0.00000 -45.70115 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.68804 -11.22689 -8.36484 -0.00000 -0.00000 0.42278 ------------------------------------------------------------------------------------- Total -5.58814 -6.15156 -3.72847 0.00000 0.00000 0.01853 in kB -2.32304 -2.55726 -1.54996 0.00000 0.00000 0.00770 external pressure = -2.14 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.609E+02 0.195E-11 0.133E+04 0.603E+02 0.123E-12 -.133E+04 0.596E+00 0.000E+00 -.135E+01 -.323E-02 0.389E-12 -.814E-03 -.492E+02 0.878E-12 0.872E+03 0.488E+02 0.325E-12 -.868E+03 0.476E+00 0.000E+00 -.321E+01 0.251E-02 0.154E-11 0.144E-02 0.875E+02 -.652E+02 0.673E+03 -.877E+02 0.648E+02 -.670E+03 0.133E+00 0.380E+00 -.244E+01 -.206E-02 -.327E-02 0.747E-03 0.875E+02 0.652E+02 0.673E+03 -.877E+02 -.648E+02 -.670E+03 0.133E+00 -.380E+00 -.244E+01 -.206E-02 0.327E-02 0.747E-03 -.852E+02 -.340E-12 0.773E+03 0.848E+02 -.662E-13 -.773E+03 0.348E+00 0.000E+00 -.612E+00 -.203E-04 -.458E-12 -.221E-02 -.593E+02 -.453E-12 0.135E+04 0.580E+02 -.844E-13 -.134E+04 0.129E+01 0.000E+00 -.253E+01 0.175E-02 0.262E-12 0.187E-03 -.500E+01 -.461E+02 0.135E+04 0.612E+01 0.465E+02 -.135E+04 -.104E+01 -.415E+00 -.306E+01 0.576E-02 0.670E-03 0.228E-02 -.500E+01 0.461E+02 0.135E+04 0.612E+01 -.465E+02 -.135E+04 -.104E+01 0.415E+00 -.306E+01 0.576E-02 -.670E-03 0.228E-02 -.551E+01 0.213E+02 0.231E+03 0.519E+01 -.206E+02 -.230E+03 0.340E+00 -.665E+00 -.110E+01 -.687E-03 -.271E-03 -.253E-04 -.551E+01 -.213E+02 0.231E+03 0.519E+01 0.206E+02 -.230E+03 0.340E+00 0.665E+00 -.110E+01 -.687E-03 0.271E-03 -.253E-04 -.135E+02 0.649E+01 -.130E+03 0.134E+02 -.588E+01 0.132E+03 0.662E-01 -.596E+00 -.191E+01 -.205E-03 -.959E-03 0.275E-04 -.135E+02 -.649E+01 -.130E+03 0.134E+02 0.588E+01 0.132E+03 0.662E-01 0.596E+00 -.191E+01 -.205E-03 0.959E-03 0.275E-04 0.107E+02 -.122E-12 -.153E+03 -.110E+02 0.131E-11 0.154E+03 0.325E+00 0.000E+00 -.149E+01 -.778E-04 0.512E-12 0.462E-03 0.516E+01 -.281E-12 -.137E+03 -.487E+01 0.281E-12 0.138E+03 -.305E+00 0.000E+00 -.127E+01 0.594E-03 -.229E-13 0.911E-04 -.623E+00 0.183E+02 -.152E+03 0.343E+00 -.182E+02 0.154E+03 0.282E+00 -.645E-01 -.186E+01 -.249E-03 -.120E-02 -.261E-03 -.623E+00 -.183E+02 -.152E+03 0.343E+00 0.182E+02 0.154E+03 0.282E+00 0.645E-01 -.186E+01 -.249E-03 0.120E-02 -.261E-03 0.572E+01 0.265E+02 0.785E+02 -.592E+01 -.285E+02 -.744E+02 0.240E+00 0.205E+01 -.413E+01 -.203E-02 -.657E-02 0.259E-02 0.572E+01 -.265E+02 0.785E+02 -.592E+01 0.285E+02 -.744E+02 0.240E+00 -.205E+01 -.413E+01 -.203E-02 0.657E-02 0.259E-02 -.135E+01 0.130E+02 0.108E+03 0.275E+01 -.136E+02 -.107E+03 -.138E+01 0.571E+00 -.545E+00 0.436E-02 -.157E-02 -.623E-02 -.135E+01 -.130E+02 0.108E+03 0.275E+01 0.136E+02 -.107E+03 -.138E+01 -.571E+00 -.545E+00 0.436E-02 0.157E-02 -.623E-02 0.220E+02 0.425E+02 -.859E+03 -.203E+02 -.431E+02 0.866E+03 -.177E+01 0.546E+00 -.695E+01 0.104E-02 -.230E-02 0.567E-02 0.220E+02 -.425E+02 -.859E+03 -.203E+02 0.431E+02 0.866E+03 -.177E+01 -.546E+00 -.695E+01 0.104E-02 0.230E-02 0.567E-02 -.692E+01 0.154E+02 -.846E+03 0.772E+01 -.140E+02 0.854E+03 -.866E+00 -.133E+01 -.763E+01 0.398E-02 -.174E-02 -.849E-02 -.692E+01 -.154E+02 -.846E+03 0.772E+01 0.140E+02 0.854E+03 -.866E+00 0.133E+01 -.763E+01 0.398E-02 0.174E-02 -.849E-02 0.128E+02 0.446E-11 0.864E+03 -.126E+02 0.183E-12 -.864E+03 -.168E+00 0.000E+00 0.112E+00 0.240E-02 0.805E-12 0.715E-04 -.666E+02 0.217E-12 0.287E+03 0.667E+02 0.461E-12 -.286E+03 -.158E+00 0.000E+00 -.797E+00 -.152E-02 0.211E-11 0.329E-02 -.481E+02 -.545E+02 0.622E+03 0.485E+02 0.548E+02 -.621E+03 -.338E+00 -.243E+00 -.695E+00 0.206E-02 -.483E-03 -.169E-03 -.481E+02 0.545E+02 0.622E+03 0.485E+02 -.548E+02 -.621E+03 -.338E+00 0.243E+00 -.695E+00 0.206E-02 0.483E-03 -.169E-03 0.130E+02 0.606E-12 0.100E+04 -.125E+02 -.755E-13 -.100E+04 -.598E+00 0.000E+00 0.552E+00 -.181E-02 -.121E-11 0.584E-03 0.275E+02 -.389E-11 0.110E+04 -.280E+02 -.586E-13 -.110E+04 0.556E+00 0.000E+00 0.621E+00 0.700E-04 -.579E-12 -.595E-03 0.479E+02 -.343E+02 0.110E+04 -.485E+02 0.347E+02 -.110E+04 0.525E+00 -.388E+00 0.102E+01 -.912E-03 0.820E-03 -.576E-03 0.479E+02 0.343E+02 0.110E+04 -.485E+02 -.347E+02 -.110E+04 0.525E+00 0.388E+00 0.102E+01 -.912E-03 -.820E-03 -.576E-03 -.140E+03 -.143E+03 -.143E+03 0.166E+03 0.172E+03 0.161E+03 -.256E+02 -.290E+02 -.181E+02 0.370E-02 0.149E-02 0.102E-02 -.140E+03 0.143E+03 -.143E+03 0.166E+03 -.172E+03 0.161E+03 -.256E+02 0.290E+02 -.181E+02 0.370E-02 -.149E-02 0.102E-02 -.128E+03 0.246E+03 -.286E+02 0.155E+03 -.282E+03 0.344E+02 -.270E+02 0.360E+02 -.582E+01 0.162E-02 -.581E-02 0.248E-02 -.128E+03 -.246E+03 -.286E+02 0.155E+03 0.282E+03 0.344E+02 -.270E+02 -.360E+02 -.582E+01 0.162E-02 0.581E-02 0.248E-02 0.235E+03 0.625E+02 -.131E+03 -.278E+03 -.690E+02 0.147E+03 0.425E+02 0.657E+01 -.161E+02 -.293E-02 -.285E-02 -.307E-03 0.235E+03 -.625E+02 -.131E+03 -.278E+03 0.690E+02 0.147E+03 0.425E+02 -.657E+01 -.161E+02 -.293E-02 0.285E-02 -.307E-03 -.902E+02 -.199E+03 -.858E+02 0.104E+03 0.237E+03 0.974E+02 -.141E+02 -.381E+02 -.117E+02 -.153E-02 -.368E-02 -.509E-03 -.902E+02 0.199E+03 -.858E+02 0.104E+03 -.237E+03 0.974E+02 -.141E+02 0.381E+02 -.117E+02 -.153E-02 0.368E-02 -.509E-03 -.611E+02 0.215E+03 -.640E+02 0.690E+02 -.255E+03 0.756E+02 -.786E+01 0.399E+02 -.117E+02 0.324E-02 -.308E-02 0.157E-02 -.611E+02 -.215E+03 -.640E+02 0.690E+02 0.255E+03 0.756E+02 -.786E+01 -.399E+02 -.117E+02 0.324E-02 0.308E-02 0.157E-02 0.202E+03 -.342E+02 0.104E+02 -.239E+03 0.459E+02 -.336E+01 0.374E+02 -.117E+02 -.714E+01 -.100E-02 -.246E-02 0.175E-02 0.202E+03 0.342E+02 0.104E+02 -.239E+03 -.459E+02 -.336E+01 0.374E+02 0.117E+02 -.714E+01 -.100E-02 0.246E-02 0.175E-02 0.154E+02 -.198E+02 0.611E+03 -.207E+02 0.302E+02 -.644E+03 0.525E+01 -.104E+02 0.329E+02 -.266E-02 -.142E-02 0.243E-02 0.154E+02 0.198E+02 0.611E+03 -.207E+02 -.302E+02 -.644E+03 0.525E+01 0.104E+02 0.329E+02 -.266E-02 0.142E-02 0.243E-02 -.674E+02 0.180E+02 0.653E+03 0.753E+02 -.170E+02 -.694E+03 -.797E+01 -.106E+01 0.412E+02 0.361E-02 -.137E-02 -.658E-02 -.674E+02 -.180E+02 0.653E+03 0.753E+02 0.170E+02 -.694E+03 -.797E+01 0.106E+01 0.412E+02 0.361E-02 0.137E-02 -.658E-02 0.130E+03 -.171E-11 -.166E+03 -.943E+02 0.116E-11 0.182E+03 -.361E+02 0.000E+00 -.159E+02 -.128E-02 0.468E-12 0.308E-02 -.370E+02 0.448E+02 0.627E+03 0.591E+02 -.272E+02 -.632E+03 -.221E+02 -.177E+02 0.547E+01 -.470E-02 -.241E-03 0.294E-02 -.370E+02 -.448E+02 0.627E+03 0.591E+02 0.272E+02 -.632E+03 -.221E+02 0.177E+02 0.547E+01 -.470E-02 0.241E-03 0.294E-02 -.187E+03 -.113E+03 -.222E+03 0.209E+03 0.110E+03 0.259E+03 -.220E+02 0.265E+01 -.368E+02 0.605E-03 -.333E-02 0.148E-04 -.187E+03 0.113E+03 -.222E+03 0.209E+03 -.110E+03 0.259E+03 -.220E+02 -.265E+01 -.368E+02 0.605E-03 0.333E-02 0.148E-04 -.227E+02 0.156E+03 -.304E+03 -.558E+01 -.148E+03 0.329E+03 0.283E+02 -.800E+01 -.256E+02 -.610E-03 -.232E-02 0.628E-03 -.227E+02 -.156E+03 -.304E+03 -.558E+01 0.148E+03 0.329E+03 0.283E+02 0.800E+01 -.256E+02 -.610E-03 0.232E-02 0.628E-03 0.480E+02 0.672E+02 0.541E+03 -.579E+02 -.424E+02 -.557E+03 0.996E+01 -.248E+02 0.160E+02 0.146E-02 -.120E-02 0.284E-02 0.480E+02 -.672E+02 0.541E+03 -.579E+02 0.424E+02 -.557E+03 0.996E+01 0.248E+02 0.160E+02 0.146E-02 0.120E-02 0.284E-02 0.730E+02 -.250E+03 -.648E+03 -.833E+02 0.284E+03 0.636E+03 0.104E+02 -.346E+02 0.116E+02 -.989E-03 -.182E-02 -.234E-02 0.730E+02 0.250E+03 -.648E+03 -.833E+02 -.284E+03 0.636E+03 0.104E+02 0.346E+02 0.116E+02 -.989E-03 0.182E-02 -.234E-02 0.133E+03 0.288E+03 -.749E+03 -.149E+03 -.321E+03 0.743E+03 0.162E+02 0.335E+02 0.612E+01 0.945E-03 -.116E-02 -.245E-03 0.133E+03 -.288E+03 -.749E+03 -.149E+03 0.321E+03 0.743E+03 0.162E+02 -.335E+02 0.612E+01 0.945E-03 0.116E-02 -.245E-03 -.261E+03 0.209E+02 -.653E+03 0.298E+03 -.158E+02 0.639E+03 -.362E+02 -.511E+01 0.135E+02 -.306E-02 -.255E-02 0.129E-02 -.261E+03 -.209E+02 -.653E+03 0.298E+03 0.158E+02 0.639E+03 -.362E+02 0.511E+01 0.135E+02 -.306E-02 0.255E-02 0.129E-02 0.184E+03 -.197E+03 -.724E+03 -.205E+03 0.225E+03 0.716E+03 0.209E+02 -.278E+02 0.820E+01 0.314E-02 -.537E-02 0.259E-02 0.184E+03 0.197E+03 -.724E+03 -.205E+03 -.225E+03 0.716E+03 0.209E+02 0.278E+02 0.820E+01 0.314E-02 0.537E-02 0.259E-02 0.134E+03 0.221E+03 -.661E+03 -.151E+03 -.247E+03 0.650E+03 0.171E+02 0.264E+02 0.110E+02 -.403E-03 -.207E-02 -.287E-02 0.134E+03 -.221E+03 -.661E+03 -.151E+03 0.247E+03 0.650E+03 0.171E+02 -.264E+02 0.110E+02 -.403E-03 0.207E-02 -.287E-02 -.280E+03 0.540E+02 -.748E+03 0.320E+03 -.615E+02 0.743E+03 -.400E+02 0.748E+01 0.511E+01 0.352E-02 -.323E-02 -.373E-02 -.280E+03 -.540E+02 -.748E+03 0.320E+03 0.615E+02 0.743E+03 -.400E+02 -.748E+01 0.511E+01 0.352E-02 0.323E-02 -.373E-02 -.714E+00 0.479E+02 -.125E+04 0.537E+01 -.469E+02 0.131E+04 -.467E+01 -.105E+01 -.532E+02 0.227E-03 -.258E-03 0.249E-02 -.714E+00 -.479E+02 -.125E+04 0.537E+01 0.469E+02 0.131E+04 -.467E+01 0.105E+01 -.532E+02 0.227E-03 0.258E-03 0.249E-02 0.328E+02 0.204E+02 -.125E+04 -.400E+02 -.213E+02 0.130E+04 0.719E+01 0.877E+00 -.536E+02 0.240E-03 -.286E-02 -.436E-02 0.328E+02 -.204E+02 -.125E+04 -.400E+02 0.213E+02 0.130E+04 0.719E+01 -.877E+00 -.536E+02 0.240E-03 0.286E-02 -.436E-02 -.129E+03 -.137E-11 -.598E+03 0.978E+02 0.700E-12 0.579E+03 0.312E+02 0.000E+00 0.185E+02 0.142E-02 -.723E-12 -.183E-02 0.139E+03 0.191E-11 -.260E+03 -.104E+03 0.142E-12 0.269E+03 -.354E+02 0.000E+00 -.861E+01 -.143E-02 0.204E-11 -.151E-02 -.144E+03 0.113E-11 -.570E+03 0.114E+03 0.925E-11 0.559E+03 0.306E+02 0.000E+00 0.106E+02 -.100E-02 0.154E-11 0.216E-02 -.222E+01 -.657E+02 0.901E+03 -.599E+01 0.981E+02 -.907E+03 0.823E+01 -.324E+02 0.568E+01 0.704E-03 -.716E-03 -.186E-03 -.222E+01 0.657E+02 0.901E+03 -.599E+01 -.981E+02 -.907E+03 0.823E+01 0.324E+02 0.568E+01 0.704E-03 0.716E-03 -.186E-03 0.124E+03 -.128E+03 -.572E+03 -.124E+03 0.127E+03 0.534E+03 -.597E+00 0.795E+00 0.383E+02 0.761E-03 -.347E-02 -.216E-02 0.124E+03 0.128E+03 -.572E+03 -.124E+03 -.127E+03 0.534E+03 -.597E+00 -.795E+00 0.383E+02 0.761E-03 0.347E-02 -.216E-02 0.101E+03 0.168E+03 -.540E+03 -.108E+03 -.169E+03 0.505E+03 0.722E+01 0.122E+01 0.355E+02 -.133E-02 -.302E-02 0.148E-03 0.101E+03 -.168E+03 -.540E+03 -.108E+03 0.169E+03 0.505E+03 0.722E+01 -.122E+01 0.355E+02 -.133E-02 0.302E-02 0.148E-03 0.139E+02 0.485E+01 0.865E+03 0.711E+01 0.492E+01 -.841E+03 -.210E+02 -.975E+01 -.238E+02 -.282E-02 0.355E-03 -.182E-03 0.139E+02 -.485E+01 0.865E+03 0.711E+01 -.492E+01 -.841E+03 -.210E+02 0.975E+01 -.238E+02 -.282E-02 -.355E-03 -.182E-03 0.621E+02 0.113E-12 0.276E+03 -.391E+02 -.138E-12 -.244E+03 -.230E+02 0.000E+00 -.322E+02 -.571E-04 0.486E-13 -.120E-02 -.134E+03 0.970E-12 -.944E+03 0.137E+03 0.205E-11 0.904E+03 -.367E+01 0.000E+00 0.399E+02 -.452E-02 0.679E-12 0.186E-02 0.408E+02 -.646E-13 0.884E+02 -.426E+02 0.144E-12 -.967E+02 0.172E+01 0.000E+00 0.831E+01 -.689E-04 0.957E-13 0.393E-03 0.905E+02 -.147E-12 -.904E+02 -.977E+02 0.247E-12 0.949E+02 0.714E+01 0.000E+00 -.458E+01 -.176E-03 0.769E-13 0.149E-03 0.533E+02 0.101E+02 0.150E+03 -.590E+02 -.103E+02 -.153E+03 0.575E+01 0.175E+00 0.377E+01 -.796E-03 -.101E-04 0.218E-03 0.533E+02 -.101E+02 0.150E+03 -.590E+02 0.103E+02 -.153E+03 0.575E+01 -.175E+00 0.377E+01 -.796E-03 0.101E-04 0.218E-03 -.151E+01 0.533E+02 0.308E+02 0.133E+01 -.586E+02 -.256E+02 0.149E+00 0.525E+01 -.517E+01 -.611E-03 -.362E-03 0.702E-03 -.151E+01 -.533E+02 0.308E+02 0.133E+01 0.586E+02 -.256E+02 0.149E+00 -.525E+01 -.517E+01 -.611E-03 0.362E-03 0.702E-03 -.427E+02 -.741E+01 0.730E+02 0.456E+02 0.583E+01 -.806E+02 -.285E+01 0.163E+01 0.755E+01 0.364E-03 -.419E-03 -.776E-04 -.427E+02 0.741E+01 0.730E+02 0.456E+02 -.583E+01 -.806E+02 -.285E+01 -.163E+01 0.755E+01 0.364E-03 0.419E-03 -.776E-04 0.201E+02 -.445E+02 -.176E+02 -.271E+02 0.479E+02 0.171E+02 0.705E+01 -.338E+01 0.560E+00 0.404E-03 -.604E-03 0.763E-04 0.201E+02 0.445E+02 -.176E+02 -.271E+02 -.479E+02 0.171E+02 0.705E+01 0.338E+01 0.560E+00 0.404E-03 0.604E-03 0.763E-04 -.647E+02 0.269E+02 -.646E+02 0.725E+02 -.259E+02 0.663E+02 -.783E+01 -.106E+01 -.173E+01 -.435E-04 -.443E-03 -.162E-04 -.647E+02 -.269E+02 -.646E+02 0.725E+02 0.259E+02 0.663E+02 -.783E+01 0.106E+01 -.173E+01 -.435E-04 0.443E-03 -.162E-04 -.397E+01 0.522E+02 0.522E+02 0.314E+01 -.562E+02 -.595E+02 0.879E+00 0.391E+01 0.725E+01 -.377E-03 -.411E-03 0.593E-04 -.397E+01 -.522E+02 0.522E+02 0.314E+01 0.562E+02 -.595E+02 0.879E+00 -.391E+01 0.725E+01 -.377E-03 0.411E-03 0.593E-04 0.896E+01 0.883E+02 0.980E+02 -.905E+01 -.962E+02 -.993E+02 0.113E+00 0.785E+01 0.133E+01 0.137E-03 -.403E-03 0.403E-03 0.896E+01 -.883E+02 0.980E+02 -.905E+01 0.962E+02 -.993E+02 0.113E+00 -.785E+01 0.133E+01 0.137E-03 0.403E-03 0.403E-03 -.151E+02 0.278E+01 0.139E+02 0.185E+02 -.163E+01 -.795E+01 -.346E+01 -.119E+01 -.598E+01 0.259E-03 -.210E-03 0.517E-03 -.151E+02 -.278E+01 0.139E+02 0.185E+02 0.163E+01 -.795E+01 -.346E+01 0.119E+01 -.598E+01 0.259E-03 0.210E-03 0.517E-03 -.349E+02 0.145E-12 -.219E+03 0.357E+02 0.118E-12 0.228E+03 -.754E+00 0.000E+00 -.851E+01 0.152E-03 -.944E-13 -.829E-03 -.947E+02 -.377E-12 -.575E+02 0.102E+03 0.129E-12 0.540E+02 -.778E+01 0.000E+00 0.351E+01 -.457E-03 -.116E-12 0.337E-03 0.439E+02 -.117E-12 0.534E+02 -.466E+02 -.161E-13 -.610E+02 0.271E+01 0.000E+00 0.765E+01 -.307E-03 0.210E-12 -.500E-03 -.391E+02 0.115E-12 -.180E+03 0.401E+02 0.134E-11 0.187E+03 -.968E+00 0.000E+00 -.698E+01 -.311E-03 0.191E-12 0.241E-03 0.934E+02 -.333E-12 -.115E+03 -.100E+03 -.323E-14 0.120E+03 0.666E+01 0.000E+00 -.522E+01 -.149E-03 0.273E-12 -.195E-03 -.105E+03 -.161E-12 -.531E+02 0.113E+03 0.756E-12 0.495E+02 -.765E+01 0.000E+00 0.367E+01 -.683E-04 0.157E-12 0.100E-03 -.507E+02 0.218E+02 0.968E+02 0.557E+02 -.242E+02 -.930E+02 -.508E+01 0.234E+01 -.379E+01 0.366E-03 -.930E-04 0.198E-04 -.507E+02 -.218E+02 0.968E+02 0.557E+02 0.242E+02 -.930E+02 -.508E+01 -.234E+01 -.379E+01 0.366E-03 0.930E-04 0.198E-04 0.197E+02 0.489E+02 0.193E+03 -.218E+02 -.551E+02 -.197E+03 0.209E+01 0.610E+01 0.399E+01 -.321E-04 -.597E-04 -.131E-03 0.197E+02 -.489E+02 0.193E+03 -.218E+02 0.551E+02 -.197E+03 0.209E+01 -.610E+01 0.399E+01 -.321E-04 0.597E-04 -.131E-03 0.629E+02 -.187E+02 -.166E+03 -.696E+02 0.169E+02 0.171E+03 0.665E+01 0.186E+01 -.442E+01 0.292E-03 -.508E-03 -.362E-03 0.629E+02 0.187E+02 -.166E+03 -.696E+02 -.169E+02 0.171E+03 0.665E+01 -.186E+01 -.442E+01 0.292E-03 0.508E-03 -.362E-03 -.954E+01 -.459E+02 -.162E+03 0.153E+02 0.493E+02 0.166E+03 -.576E+01 -.336E+01 -.382E+01 -.205E-03 -.626E-03 -.283E-03 -.954E+01 0.459E+02 -.162E+03 0.153E+02 -.493E+02 0.166E+03 -.576E+01 0.336E+01 -.382E+01 -.205E-03 0.626E-03 -.283E-03 0.449E+02 0.161E+02 -.188E+03 -.495E+02 -.134E+02 0.195E+03 0.462E+01 -.265E+01 -.619E+01 -.545E-03 -.347E-03 0.740E-04 0.449E+02 -.161E+02 -.188E+03 -.495E+02 0.134E+02 0.195E+03 0.462E+01 0.265E+01 -.619E+01 -.545E-03 0.347E-03 0.740E-04 -.115E+02 0.502E+02 -.134E+03 0.171E+02 -.533E+02 0.136E+03 -.560E+01 0.317E+01 -.225E+01 0.128E-03 -.632E-03 -.804E-04 -.115E+02 -.502E+02 -.134E+03 0.171E+02 0.533E+02 0.136E+03 -.560E+01 -.317E+01 -.225E+01 0.128E-03 0.632E-03 -.804E-04 0.177E+02 0.694E+02 0.167E+03 -.190E+02 -.769E+02 -.169E+03 0.128E+01 0.755E+01 0.166E+01 -.276E-03 0.384E-03 0.525E-04 0.177E+02 -.694E+02 0.167E+03 -.190E+02 0.769E+02 -.169E+03 0.128E+01 -.755E+01 0.166E+01 -.276E-03 -.384E-03 0.525E-04 0.457E+02 -.371E+02 0.198E+03 -.501E+02 0.419E+02 -.202E+03 0.441E+01 -.487E+01 0.436E+01 -.163E-03 -.188E-03 0.201E-03 0.457E+02 0.371E+02 0.198E+03 -.501E+02 -.419E+02 -.202E+03 0.441E+01 0.487E+01 0.436E+01 -.163E-03 0.188E-03 0.201E-03 -.168E+02 -.106E-12 0.146E+03 0.196E+02 -.189E-13 -.153E+03 -.277E+01 0.000E+00 0.679E+01 -.972E-04 -.786E-13 -.262E-04 0.632E+02 -.506E-12 -.207E+03 -.706E+02 0.212E-12 0.211E+03 0.744E+01 0.000E+00 -.403E+01 -.115E-04 0.803E-13 0.252E-03 0.849E+02 -.280E-12 0.525E+02 -.931E+02 -.212E-13 -.531E+02 0.820E+01 0.000E+00 0.572E+00 0.399E-03 0.613E-14 -.261E-03 -.816E+02 -.366E-12 -.208E+03 0.880E+02 0.962E-13 0.214E+03 -.644E+01 0.000E+00 -.555E+01 0.219E-03 0.392E-13 0.336E-03 ----------------------------------------------------------------------------------------------- 0.666E+02 0.214E-11 0.132E+03 0.696E-12 0.418E-12 -.915E-11 -.666E+02 0.000E+00 -.132E+03 0.163E-01 -.658E-11 -.361E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.93746 8.02780 1.57547 0.006315 0.000000 -0.012487 4.45625 8.02780 4.09312 -0.000697 0.000000 -0.006798 5.59093 13.19376 4.55582 0.000224 0.005207 -0.000696 5.59093 2.86184 4.55582 0.000224 -0.005207 -0.000696 0.03028 0.00000 4.20488 -0.000560 0.000000 0.001293 3.42019 0.00000 1.33985 -0.004712 0.000000 0.002688 2.87583 4.95549 2.18509 -0.005703 -0.004064 0.001081 2.87583 11.10011 2.18509 -0.005703 0.004064 0.001081 8.87849 12.18460 3.26333 0.009987 -0.023139 -0.008057 8.87849 3.87100 3.26333 0.009987 0.023139 -0.008057 1.39431 12.18632 7.97545 0.007913 0.005678 0.008836 1.39431 3.86928 7.97545 0.007913 -0.005678 0.008836 8.39513 0.00000 8.23465 0.013383 0.000000 -0.001316 3.46644 8.02780 7.98615 -0.015765 0.000000 -0.011129 6.15465 11.80678 8.21232 0.014086 -0.005811 0.004152 6.15465 4.24882 8.21232 0.014086 0.005811 0.004152 8.52693 13.35640 6.15666 0.023090 0.002860 0.011375 8.52693 2.69920 6.15666 0.023090 -0.002860 0.011375 3.78728 10.75405 5.94791 0.007468 0.015243 0.016863 3.78728 5.30155 5.94791 0.007468 -0.015243 0.016863 8.52506 13.27954 9.89960 0.001403 -0.005283 -0.021636 8.52506 2.77606 9.89960 0.001403 0.005283 -0.021636 3.56240 10.76129 9.81782 -0.026173 0.011695 0.073934 3.56240 5.29431 9.81782 -0.026173 -0.011695 0.073934 1.37726 8.02780 2.79654 -0.001142 0.000000 -0.008194 7.54442 8.02780 4.89858 0.005639 0.000000 -0.004775 2.77166 14.11992 3.69274 -0.002661 -0.001686 -0.002658 2.77166 1.93568 3.69274 -0.002661 0.001686 -0.002658 6.45432 0.00000 1.99234 0.004734 0.000000 -0.007468 0.41671 0.00000 1.02363 -0.001960 0.000000 -0.000040 5.69477 5.70313 1.18056 -0.000471 0.005850 -0.004032 5.69477 10.35247 1.18056 -0.000471 -0.005850 -0.004032 4.74563 11.67346 6.59999 -0.007100 -0.016301 0.005666 4.74563 4.38214 6.59999 -0.007100 0.016301 0.005666 9.48761 12.28016 6.44174 0.005875 -0.002514 0.005578 9.48761 3.77544 6.44174 0.005875 0.002514 0.005578 7.18565 13.05984 6.66164 -0.006803 0.003017 -0.002467 7.18565 2.99576 6.66164 -0.006803 -0.003017 -0.002467 9.03241 14.68186 6.61244 0.001593 -0.009983 -0.008740 9.03241 1.37374 6.61244 0.001593 0.009983 -0.008740 3.97683 9.36139 6.41258 -0.014776 0.030625 -0.006871 3.97683 6.69421 6.41258 -0.014776 -0.030625 -0.006871 2.37599 11.21727 6.20066 0.036470 -0.026001 -0.026497 2.37599 4.83833 6.20066 0.036470 0.026001 -0.026497 8.41842 13.48544 4.62897 -0.013962 0.017748 -0.000851 8.41842 2.57016 4.62897 -0.013962 -0.017748 -0.000851 4.03586 10.78031 4.46800 -0.020892 -0.009132 0.018494 4.03586 5.27529 4.46800 -0.020892 0.009132 0.018494 1.50351 8.02780 7.11045 0.013775 0.000000 0.002771 7.79735 10.50414 3.21237 -0.014690 -0.015013 -0.012758 7.79735 5.55146 3.21237 -0.014690 0.015013 -0.012758 2.08931 14.02036 7.10412 -0.003778 0.011014 0.004350 2.08931 2.03524 7.10412 -0.003778 -0.011014 0.004350 7.28892 10.13982 7.49339 0.017776 0.001715 0.015655 7.28892 5.91578 7.49339 0.017776 -0.001715 0.015655 0.80504 10.99482 4.00949 0.012553 -0.000424 0.012889 0.80504 5.06078 4.00949 0.012553 0.000424 0.012889 2.96596 11.99392 9.16977 0.003052 -0.005522 -0.007364 2.96596 4.06168 9.16977 0.003052 0.005522 -0.007364 7.74834 12.06564 9.43089 -0.006875 0.007315 -0.026282 7.74834 3.98996 9.43089 -0.006875 -0.007315 -0.026282 0.24412 13.24409 9.20214 -0.007881 -0.001532 -0.013605 0.24412 2.81151 9.20214 -0.007881 0.001532 -0.013605 7.77329 14.50579 9.38115 0.004597 -0.007786 -0.000440 7.77329 1.54981 9.38115 0.004597 0.007786 -0.000440 2.84580 9.56877 9.15296 -0.000188 -0.011913 -0.006030 2.84580 6.48683 9.15296 -0.000188 0.011913 -0.006030 4.99688 10.71020 9.41877 0.018291 0.010119 -0.012267 4.99688 5.34540 9.41877 0.018291 -0.010119 -0.012267 8.64966 13.31901 11.33271 -0.001187 0.014266 0.050268 8.64966 2.73659 11.33271 -0.001187 -0.014266 0.050268 3.36887 10.73732 11.24209 0.002456 -0.003549 -0.052131 3.36887 5.31828 11.24209 0.002456 0.003549 -0.052131 5.35417 8.02780 8.72128 0.034592 0.000000 -0.024542 6.51807 0.00000 7.33404 0.011631 0.000000 0.005604 0.74818 0.00000 8.81538 0.004259 0.000000 0.012793 0.59377 2.95753 2.00622 0.005720 -0.011789 0.004851 0.59377 13.09807 2.00622 0.005720 0.011789 0.004851 5.28480 13.63775 8.73291 -0.008254 -0.013241 -0.003430 5.28480 2.41785 8.73291 -0.008254 0.013241 -0.003430 0.41794 10.38700 8.61425 -0.013420 0.003829 0.009387 0.41794 5.66860 8.61425 -0.013420 -0.003829 0.009387 7.29740 3.11035 2.06053 -0.008129 -0.001261 -0.007031 7.29740 12.94525 2.06053 -0.008129 0.001261 -0.007031 5.34835 0.00000 4.81137 -0.034145 0.000000 0.008040 0.99105 0.00000 11.39841 -0.053218 0.000000 0.027206 1.28409 8.02780 6.16660 -0.018015 0.000000 0.018724 0.67067 8.02780 7.61131 -0.007946 0.000000 -0.011942 6.95059 10.46077 2.66216 0.016875 0.002274 0.016084 6.95059 5.59483 2.66216 0.016875 -0.002274 0.016084 7.76120 9.78331 3.90275 -0.003162 0.011503 -0.010886 7.76120 6.27229 3.90275 -0.003162 -0.011503 -0.010886 2.40320 13.83601 6.19696 -0.005279 -0.002772 -0.004038 2.40320 2.21959 6.19696 -0.005279 0.002772 -0.004038 1.20018 14.44246 6.99711 0.007216 0.002458 0.003188 1.20018 1.61314 6.99711 0.007216 -0.002458 0.003188 8.24952 10.25658 7.67652 -0.008232 -0.004500 -0.005469 8.24952 5.79902 7.67652 -0.008232 0.004500 -0.005469 7.20873 9.68458 6.63496 0.018916 -0.005389 -0.008296 7.20873 6.37102 6.63496 0.018916 0.005389 -0.008296 0.79696 10.02145 3.85440 0.003773 0.018574 0.008261 0.79696 6.03415 3.85440 0.003773 -0.018574 0.008261 1.31561 11.14506 4.87292 -0.013670 -0.010167 -0.018744 1.31561 4.91054 4.87292 -0.013670 0.010167 -0.018744 5.46101 8.02780 9.68622 0.002062 0.000000 0.018496 6.24387 8.02780 8.33691 -0.025203 0.000000 -0.006087 6.17534 0.00000 6.41582 -0.019975 0.000000 0.006491 0.90314 0.00000 9.81184 0.008059 0.000000 -0.009584 5.74181 0.00000 7.91832 -0.008813 0.000000 -0.017286 1.62366 0.00000 8.40093 -0.016942 0.000000 0.007840 1.35354 2.59868 2.57443 -0.008440 0.003351 -0.004783 1.35354 13.45692 2.57443 -0.008440 -0.003351 -0.004783 0.32257 2.14610 1.49318 -0.000323 0.006541 0.002720 0.32257 13.90950 1.49318 -0.000323 -0.006541 0.002720 4.50673 13.42523 9.29106 -0.001008 0.002660 -0.001895 4.50673 2.63037 9.29106 -0.001008 -0.002660 -0.001895 6.01272 14.06780 9.25622 -0.000509 0.000334 0.004066 6.01272 1.98780 9.25622 -0.000509 -0.000334 0.004066 9.48122 10.69830 9.37491 0.015822 0.000054 0.001451 9.48122 5.35730 9.37491 0.015822 -0.000054 0.001451 1.25088 9.92504 8.96981 0.003162 0.000291 -0.000102 1.25088 6.13056 8.96981 0.003162 -0.000291 -0.000102 7.12014 2.16281 1.83549 -0.000705 -0.002223 0.001667 7.12014 13.89279 1.83549 -0.000705 0.002223 0.001667 6.73572 3.70326 1.50484 0.002786 0.002621 0.009016 6.73572 12.35234 1.50484 0.002786 -0.002621 0.009016 5.70088 0.00000 3.87640 0.006456 0.000000 -0.001065 0.14978 0.00000 11.88658 0.021025 0.000000 -0.023746 4.37420 0.00000 4.72176 0.022610 0.000000 0.011596 1.70949 0.00000 12.04782 -0.019114 0.000000 -0.000634 ----------------------------------------------------------------------------------- total drift: -0.030307 -0.000000 0.009119 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4667236458 eV energy without entropy= -680.4667236458 energy(sigma->0) = -680.46672365 d Force = 0.3765488E-03[ 0.309E-04, 0.722E-03] d Energy = 0.4524431E-03-0.759E-04 d Force = 0.5138215E+01[ 0.514E+01, 0.514E+01] d Ewald = 0.5138217E+01-0.201E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.5648179E-03 (-0.1745802E-01) number of electron 560.0000006 magnetization augmentation part 34.9562575 magnetization free energy = -0.670934632892E+03 energy without entropy= -0.670934632892E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.3520219E-03 (-0.4165608E-03) number of electron 560.0000006 magnetization augmentation part 34.9563136 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9565 0.9565 free energy = -0.670934984914E+03 energy without entropy= -0.670934984914E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.3075978E-04 (-0.1173031E-04) number of electron 560.0000006 magnetization augmentation part 34.9561528 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3959 0.9783 1.8136 free energy = -0.670934954154E+03 energy without entropy= -0.670934954154E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1717643E-05 (-0.9963942E-05) number of electron 560.0000006 magnetization augmentation part 34.9561528 magnetization free energy = -0.670934955872E+03 energy without entropy= -0.670934955872E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1058 2 -39.8177 3 -39.5854 4 -39.5854 5 -39.9258 6 -40.5878 7 -40.4999 8 -40.4999 9 -44.2068 10 -44.2068 11 -42.3926 12 -42.3926 13 -42.3434 14 -42.3790 15 -42.3174 16 -42.3174 17 -99.0786 18 -99.0786 19 -98.7436 20 -98.7436 21 -97.1100 22 -97.1100 23 -97.2031 24 -97.2031 25 -98.1851 26 -98.3747 27 -98.1934 28 -98.1934 29 -98.1041 30 -97.5101 31 -98.1406 32 -98.1406 33 -78.2819 34 -78.2819 35 -78.5279 36 -78.5279 37 -78.5230 38 -78.5230 39 -78.6906 40 -78.6906 41 -78.2898 42 -78.2898 43 -78.4270 44 -78.4270 45 -78.9782 46 -78.9782 47 -78.2706 48 -78.2706 49 -79.3835 50 -80.2989 51 -80.2989 52 -78.9175 53 -78.9175 54 -79.0289 55 -79.0289 56 -79.9811 57 -79.9811 58 -77.0059 59 -77.0059 60 -76.8917 61 -76.8917 62 -76.8371 63 -76.8371 64 -77.0024 65 -77.0024 66 -77.1919 67 -77.1919 68 -76.9208 69 -76.9208 70 -76.1875 71 -76.1875 72 -76.2730 73 -76.2730 74 -78.5438 75 -78.6446 76 -77.9823 77 -80.2107 78 -80.2107 79 -78.1507 80 -78.1507 81 -78.5304 82 -78.5304 83 -80.3644 84 -80.3644 85 -79.5616 86 -77.9450 87 -43.4433 88 -43.2118 89 -43.3056 90 -43.3056 91 -43.5363 92 -43.5363 93 -42.7830 94 -42.7830 95 -42.4214 96 -42.4214 97 -42.4449 98 -42.4449 99 -42.9095 100 -42.9095 101 -43.6262 102 -43.6262 103 -42.6356 104 -42.6356 105 -42.3661 106 -42.5074 107 -42.3607 108 -40.8643 109 -42.5800 110 -42.2686 111 -43.2178 112 -43.2178 113 -43.3986 114 -43.3986 115 -41.7488 116 -41.7488 117 -41.4327 118 -41.4327 119 -42.1420 120 -42.1420 121 -41.3622 122 -41.3622 123 -43.6820 124 -43.6820 125 -43.7905 126 -43.7905 127 -42.8992 128 -41.7365 129 -43.4343 130 -42.0225 E-fermi : -2.6613 XC(G=0): -3.8785 alpha+bet : -3.0568 Fermi energy: -2.6612986972 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8066 2.00000 2 -33.3027 2.00000 3 -33.2223 2.00000 4 -33.2223 2.00000 5 -32.6417 2.00000 6 -32.5458 2.00000 7 -32.3283 2.00000 8 -32.3279 2.00000 9 -27.5100 2.00000 10 -27.5028 2.00000 11 -27.1016 2.00000 12 -27.0939 2.00000 13 -25.5609 2.00000 14 -25.5546 2.00000 15 -25.4568 2.00000 16 -25.4513 2.00000 17 -24.9964 2.00000 18 -24.9946 2.00000 19 -24.7867 2.00000 20 -24.7837 2.00000 21 -24.7530 2.00000 22 -24.7511 2.00000 23 -24.4958 2.00000 24 -24.4940 2.00000 25 -24.2342 2.00000 26 -24.0982 2.00000 27 -23.7409 2.00000 28 -23.7116 2.00000 29 -23.7016 2.00000 30 -23.6863 2.00000 31 -23.4030 2.00000 32 -23.3524 2.00000 33 -23.3401 2.00000 34 -23.3085 2.00000 35 -23.3040 2.00000 36 -23.2705 2.00000 37 -23.2001 2.00000 38 -23.1842 2.00000 39 -23.0898 2.00000 40 -23.0831 2.00000 41 -23.0238 2.00000 42 -22.9659 2.00000 43 -22.9069 2.00000 44 -22.8921 2.00000 45 -22.8459 2.00000 46 -22.7740 2.00000 47 -22.7695 2.00000 48 -22.7545 2.00000 49 -22.7486 2.00000 50 -22.4073 2.00000 51 -21.4887 2.00000 52 -21.4775 2.00000 53 -21.4050 2.00000 54 -21.3992 2.00000 55 -21.3586 2.00000 56 -21.3452 2.00000 57 -21.3262 2.00000 58 -21.3063 2.00000 59 -21.2732 2.00000 60 -21.2601 2.00000 61 -21.2440 2.00000 62 -21.2310 2.00000 63 -18.0087 2.00000 64 -17.8948 2.00000 65 -17.8259 2.00000 66 -17.7940 2.00000 67 -17.7787 2.00000 68 -17.6838 2.00000 69 -17.6700 2.00000 70 -17.3197 2.00000 71 -17.2475 2.00000 72 -17.1788 2.00000 73 -17.1566 2.00000 74 -16.8312 2.00000 75 -16.7856 2.00000 76 -16.7658 2.00000 77 -16.7399 2.00000 78 -16.7250 2.00000 79 -16.7165 2.00000 80 -16.6512 2.00000 81 -16.6496 2.00000 82 -16.5411 2.00000 83 -16.1683 2.00000 84 -16.1582 2.00000 85 -16.0817 2.00000 86 -16.0695 2.00000 87 -16.0464 2.00000 88 -16.0275 2.00000 89 -15.8901 2.00000 90 -15.8731 2.00000 91 -15.8517 2.00000 92 -15.8444 2.00000 93 -15.8321 2.00000 94 -15.8266 2.00000 95 -13.4742 2.00000 96 -13.3190 2.00000 97 -13.1965 2.00000 98 -13.1152 2.00000 99 -12.9997 2.00000 100 -12.8278 2.00000 101 -12.6516 2.00000 102 -12.5528 2.00000 103 -12.4034 2.00000 104 -12.3527 2.00000 105 -12.2300 2.00000 106 -12.2192 2.00000 107 -12.1853 2.00000 108 -12.0192 2.00000 109 -11.8533 2.00000 110 -11.8425 2.00000 111 -11.7329 2.00000 112 -11.6660 2.00000 113 -11.6578 2.00000 114 -11.6070 2.00000 115 -11.5442 2.00000 116 -11.3570 2.00000 117 -11.3239 2.00000 118 -11.1783 2.00000 119 -11.0924 2.00000 120 -11.0246 2.00000 121 -10.9644 2.00000 122 -10.9553 2.00000 123 -10.8905 2.00000 124 -10.8452 2.00000 125 -10.7575 2.00000 126 -10.7519 2.00000 127 -10.7029 2.00000 128 -10.6588 2.00000 129 -10.5929 2.00000 130 -10.5871 2.00000 131 -10.4969 2.00000 132 -10.4067 2.00000 133 -10.4063 2.00000 134 -10.2140 2.00000 135 -10.1742 2.00000 136 -10.0997 2.00000 137 -10.0851 2.00000 138 -10.0515 2.00000 139 -9.9590 2.00000 140 -9.9423 2.00000 141 -9.6972 2.00000 142 -9.6571 2.00000 143 -9.5313 2.00000 144 -9.4171 2.00000 145 -9.3680 2.00000 146 -9.3670 2.00000 147 -9.3443 2.00000 148 -9.2729 2.00000 149 -9.2357 2.00000 150 -8.9766 2.00000 151 -8.9659 2.00000 152 -8.9011 2.00000 153 -8.8871 2.00000 154 -8.6904 2.00000 155 -8.4034 2.00000 156 -8.3723 2.00000 157 -8.3482 2.00000 158 -8.3153 2.00000 159 -8.2192 2.00000 160 -8.1583 2.00000 161 -8.0451 2.00000 162 -8.0052 2.00000 163 -7.9646 2.00000 164 -7.8953 2.00000 165 -7.8897 2.00000 166 -7.8369 2.00000 167 -7.8053 2.00000 168 -7.7702 2.00000 169 -7.7366 2.00000 170 -7.6578 2.00000 171 -7.6553 2.00000 172 -7.5793 2.00000 173 -7.5042 2.00000 174 -7.4542 2.00000 175 -7.4470 2.00000 176 -7.3381 2.00000 177 -7.3290 2.00000 178 -7.2858 2.00000 179 -7.2832 2.00000 180 -7.2402 2.00000 181 -7.2209 2.00000 182 -7.2009 2.00000 183 -7.1761 2.00000 184 -7.1075 2.00000 185 -7.0763 2.00000 186 -7.0655 2.00000 187 -6.9983 2.00000 188 -6.9788 2.00000 189 -6.9289 2.00000 190 -6.9074 2.00000 191 -6.9014 2.00000 192 -6.8350 2.00000 193 -6.7610 2.00000 194 -6.7116 2.00000 195 -6.6936 2.00000 196 -6.6516 2.00000 197 -6.6190 2.00000 198 -6.5478 2.00000 199 -6.4437 2.00000 200 -6.4257 2.00000 201 -6.4252 2.00000 202 -6.3467 2.00000 203 -6.2417 2.00000 204 -6.2295 2.00000 205 -6.2065 2.00000 206 -6.1329 2.00000 207 -6.1213 2.00000 208 -6.0919 2.00000 209 -6.0816 2.00000 210 -6.0700 2.00000 211 -6.0517 2.00000 212 -6.0348 2.00000 213 -6.0278 2.00000 214 -6.0097 2.00000 215 -6.0095 2.00000 216 -5.9849 2.00000 217 -5.9605 2.00000 218 -5.9349 2.00000 219 -5.9262 2.00000 220 -5.8896 2.00000 221 -5.8854 2.00000 222 -5.8780 2.00000 223 -5.8280 2.00000 224 -5.8216 2.00000 225 -5.7929 2.00000 226 -5.7807 2.00000 227 -5.7714 2.00000 228 -5.7321 2.00000 229 -5.7118 2.00000 230 -5.6856 2.00000 231 -5.6562 2.00000 232 -5.6349 2.00000 233 -5.6336 2.00000 234 -5.5398 2.00000 235 -5.5134 2.00000 236 -5.4699 2.00000 237 -5.4037 2.00000 238 -5.3144 2.00000 239 -5.2878 2.00000 240 -5.2584 2.00000 241 -5.2085 2.00000 242 -5.1776 2.00000 243 -5.1533 2.00000 244 -5.1419 2.00000 245 -5.1345 2.00000 246 -5.0981 2.00000 247 -5.0920 2.00000 248 -5.0827 2.00000 249 -5.0589 2.00000 250 -5.0413 2.00000 251 -5.0192 2.00000 252 -5.0173 2.00000 253 -4.9918 2.00000 254 -4.9902 2.00000 255 -4.9655 2.00000 256 -4.9192 2.00000 257 -4.8828 2.00000 258 -4.8307 2.00000 259 -4.8107 2.00000 260 -4.7987 2.00000 261 -4.7903 2.00000 262 -4.7403 2.00000 263 -4.7347 2.00000 264 -4.7083 2.00000 265 -4.6836 2.00000 266 -4.5787 2.00000 267 -4.4688 2.00000 268 -4.3529 2.00000 269 -3.8952 2.00000 270 -3.7226 2.00000 271 -3.6128 2.00000 272 -3.4735 2.00000 273 -3.1344 2.00000 274 -3.0788 2.00000 275 -3.0777 2.00000 276 -3.0502 2.00000 277 -3.0297 2.00000 278 -2.9501 2.00000 279 -2.9197 2.00000 280 -2.9029 2.00000 281 -0.5667 0.00000 282 0.2163 0.00000 283 0.2543 0.00000 284 0.7003 0.00000 285 1.1241 0.00000 286 1.1721 0.00000 287 1.1966 0.00000 288 1.3553 0.00000 289 1.4590 0.00000 290 1.5531 0.00000 291 1.7180 0.00000 292 1.7550 0.00000 293 1.8134 0.00000 294 1.8511 0.00000 295 1.9686 0.00000 296 2.0384 0.00000 297 2.0827 0.00000 298 2.1780 0.00000 299 2.2316 0.00000 300 2.2472 0.00000 301 2.3410 0.00000 302 2.3801 0.00000 303 2.4343 0.00000 304 2.4697 0.00000 305 2.5731 0.00000 306 2.6365 0.00000 307 2.6944 0.00000 308 2.7764 0.00000 309 2.7903 0.00000 310 2.8028 0.00000 311 2.8506 0.00000 312 2.8644 0.00000 313 2.8990 0.00000 314 2.9628 0.00000 315 3.0488 0.00000 316 3.0507 0.00000 317 3.1347 0.00000 318 3.1609 0.00000 319 3.1737 0.00000 320 3.1937 0.00000 321 3.2843 0.00000 322 3.2847 0.00000 323 3.3349 0.00000 324 3.3747 0.00000 325 3.4189 0.00000 326 3.4229 0.00000 327 3.4954 0.00000 328 3.4974 0.00000 329 3.5528 0.00000 330 3.5571 0.00000 331 3.6133 0.00000 332 3.6626 0.00000 333 3.6665 0.00000 334 3.7143 0.00000 335 3.7258 0.00000 336 3.7460 0.00000 337 3.7828 0.00000 338 3.8154 0.00000 339 3.8707 0.00000 340 3.8886 0.00000 341 3.9264 0.00000 342 3.9295 0.00000 343 3.9864 0.00000 344 4.0129 0.00000 345 4.0212 0.00000 346 4.0461 0.00000 347 4.0519 0.00000 348 4.0859 0.00000 349 4.1169 0.00000 350 4.1277 0.00000 351 4.1770 0.00000 352 4.1793 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8066 2.00000 2 -33.3027 2.00000 3 -33.2223 2.00000 4 -33.2223 2.00000 5 -32.6417 2.00000 6 -32.5458 2.00000 7 -32.3283 2.00000 8 -32.3279 2.00000 9 -27.5099 2.00000 10 -27.5027 2.00000 11 -27.1018 2.00000 12 -27.0941 2.00000 13 -25.5602 2.00000 14 -25.5538 2.00000 15 -25.4576 2.00000 16 -25.4521 2.00000 17 -24.9965 2.00000 18 -24.9947 2.00000 19 -24.7867 2.00000 20 -24.7838 2.00000 21 -24.7530 2.00000 22 -24.7512 2.00000 23 -24.4954 2.00000 24 -24.4936 2.00000 25 -24.2342 2.00000 26 -24.0983 2.00000 27 -23.7400 2.00000 28 -23.7108 2.00000 29 -23.7042 2.00000 30 -23.6885 2.00000 31 -23.4024 2.00000 32 -23.3513 2.00000 33 -23.3378 2.00000 34 -23.3090 2.00000 35 -23.3029 2.00000 36 -23.2704 2.00000 37 -23.2002 2.00000 38 -23.1844 2.00000 39 -23.0874 2.00000 40 -23.0818 2.00000 41 -23.0237 2.00000 42 -22.9670 2.00000 43 -22.9095 2.00000 44 -22.8939 2.00000 45 -22.8458 2.00000 46 -22.7735 2.00000 47 -22.7689 2.00000 48 -22.7553 2.00000 49 -22.7494 2.00000 50 -22.4073 2.00000 51 -21.4856 2.00000 52 -21.4746 2.00000 53 -21.3919 2.00000 54 -21.3897 2.00000 55 -21.3630 2.00000 56 -21.3473 2.00000 57 -21.3366 2.00000 58 -21.3150 2.00000 59 -21.2746 2.00000 60 -21.2618 2.00000 61 -21.2440 2.00000 62 -21.2310 2.00000 63 -18.0121 2.00000 64 -17.8948 2.00000 65 -17.8262 2.00000 66 -17.7871 2.00000 67 -17.7791 2.00000 68 -17.6919 2.00000 69 -17.6788 2.00000 70 -17.3192 2.00000 71 -17.2472 2.00000 72 -17.1555 2.00000 73 -17.1474 2.00000 74 -16.8312 2.00000 75 -16.7853 2.00000 76 -16.7657 2.00000 77 -16.7392 2.00000 78 -16.7252 2.00000 79 -16.7180 2.00000 80 -16.6500 2.00000 81 -16.6490 2.00000 82 -16.5617 2.00000 83 -16.1673 2.00000 84 -16.1589 2.00000 85 -16.0819 2.00000 86 -16.0710 2.00000 87 -16.0471 2.00000 88 -16.0274 2.00000 89 -15.8894 2.00000 90 -15.8735 2.00000 91 -15.8516 2.00000 92 -15.8425 2.00000 93 -15.8328 2.00000 94 -15.8267 2.00000 95 -13.4248 2.00000 96 -13.2678 2.00000 97 -13.1873 2.00000 98 -13.1213 2.00000 99 -13.0582 2.00000 100 -12.9111 2.00000 101 -12.6480 2.00000 102 -12.5526 2.00000 103 -12.4002 2.00000 104 -12.3507 2.00000 105 -12.2313 2.00000 106 -12.2185 2.00000 107 -12.1851 2.00000 108 -12.0170 2.00000 109 -11.8769 2.00000 110 -11.8720 2.00000 111 -11.7526 2.00000 112 -11.6550 2.00000 113 -11.6246 2.00000 114 -11.5358 2.00000 115 -11.5279 2.00000 116 -11.3509 2.00000 117 -11.3316 2.00000 118 -11.2036 2.00000 119 -11.1017 2.00000 120 -11.0634 2.00000 121 -10.9308 2.00000 122 -10.9039 2.00000 123 -10.8945 2.00000 124 -10.8465 2.00000 125 -10.8027 2.00000 126 -10.8010 2.00000 127 -10.7437 2.00000 128 -10.6580 2.00000 129 -10.5812 2.00000 130 -10.5701 2.00000 131 -10.4411 2.00000 132 -10.4230 2.00000 133 -10.3789 2.00000 134 -10.1806 2.00000 135 -10.1681 2.00000 136 -10.0927 2.00000 137 -10.0910 2.00000 138 -10.0547 2.00000 139 -9.9721 2.00000 140 -9.9377 2.00000 141 -9.7162 2.00000 142 -9.6792 2.00000 143 -9.5421 2.00000 144 -9.4204 2.00000 145 -9.4075 2.00000 146 -9.3494 2.00000 147 -9.3080 2.00000 148 -9.2720 2.00000 149 -9.1232 2.00000 150 -9.0372 2.00000 151 -8.9700 2.00000 152 -8.9388 2.00000 153 -8.8863 2.00000 154 -8.6650 2.00000 155 -8.4525 2.00000 156 -8.4010 2.00000 157 -8.3731 2.00000 158 -8.2968 2.00000 159 -8.2133 2.00000 160 -8.1539 2.00000 161 -7.9901 2.00000 162 -7.9829 2.00000 163 -7.9562 2.00000 164 -7.9482 2.00000 165 -7.9149 2.00000 166 -7.8386 2.00000 167 -7.7708 2.00000 168 -7.7627 2.00000 169 -7.7298 2.00000 170 -7.6427 2.00000 171 -7.6337 2.00000 172 -7.5669 2.00000 173 -7.4990 2.00000 174 -7.4836 2.00000 175 -7.4735 2.00000 176 -7.4108 2.00000 177 -7.3933 2.00000 178 -7.2840 2.00000 179 -7.2305 2.00000 180 -7.2112 2.00000 181 -7.1744 2.00000 182 -7.1612 2.00000 183 -7.1215 2.00000 184 -7.0808 2.00000 185 -7.0631 2.00000 186 -7.0450 2.00000 187 -7.0233 2.00000 188 -6.9410 2.00000 189 -6.9393 2.00000 190 -6.8933 2.00000 191 -6.8914 2.00000 192 -6.8177 2.00000 193 -6.8173 2.00000 194 -6.7268 2.00000 195 -6.7205 2.00000 196 -6.6984 2.00000 197 -6.6633 2.00000 198 -6.5449 2.00000 199 -6.4542 2.00000 200 -6.4008 2.00000 201 -6.3486 2.00000 202 -6.3142 2.00000 203 -6.2774 2.00000 204 -6.2277 2.00000 205 -6.1968 2.00000 206 -6.1520 2.00000 207 -6.1142 2.00000 208 -6.0941 2.00000 209 -6.0609 2.00000 210 -6.0459 2.00000 211 -6.0385 2.00000 212 -6.0376 2.00000 213 -6.0263 2.00000 214 -6.0101 2.00000 215 -5.9948 2.00000 216 -5.9898 2.00000 217 -5.9753 2.00000 218 -5.9691 2.00000 219 -5.9411 2.00000 220 -5.9140 2.00000 221 -5.8745 2.00000 222 -5.8635 2.00000 223 -5.8557 2.00000 224 -5.8212 2.00000 225 -5.7957 2.00000 226 -5.7737 2.00000 227 -5.7702 2.00000 228 -5.7626 2.00000 229 -5.7285 2.00000 230 -5.6950 2.00000 231 -5.6783 2.00000 232 -5.6338 2.00000 233 -5.6088 2.00000 234 -5.5006 2.00000 235 -5.4816 2.00000 236 -5.4658 2.00000 237 -5.3903 2.00000 238 -5.3377 2.00000 239 -5.2794 2.00000 240 -5.2730 2.00000 241 -5.1855 2.00000 242 -5.1734 2.00000 243 -5.1705 2.00000 244 -5.1560 2.00000 245 -5.1545 2.00000 246 -5.1154 2.00000 247 -5.1141 2.00000 248 -5.1019 2.00000 249 -5.0815 2.00000 250 -5.0508 2.00000 251 -5.0416 2.00000 252 -5.0147 2.00000 253 -5.0087 2.00000 254 -4.9631 2.00000 255 -4.9120 2.00000 256 -4.9081 2.00000 257 -4.8894 2.00000 258 -4.8783 2.00000 259 -4.8206 2.00000 260 -4.8095 2.00000 261 -4.7888 2.00000 262 -4.7516 2.00000 263 -4.7398 2.00000 264 -4.7085 2.00000 265 -4.6919 2.00000 266 -4.5765 2.00000 267 -4.4683 2.00000 268 -4.3553 2.00000 269 -3.8409 2.00000 270 -3.6750 2.00000 271 -3.6600 2.00000 272 -3.5212 2.00000 273 -3.1375 2.00000 274 -3.0844 2.00000 275 -3.0752 2.00000 276 -3.0559 2.00000 277 -3.0047 2.00000 278 -2.9370 2.00000 279 -2.9361 2.00000 280 -2.9157 2.00000 281 -0.0750 0.00000 282 -0.0424 0.00000 283 0.5432 0.00000 284 0.7155 0.00000 285 0.7430 0.00000 286 0.8991 0.00000 287 0.9350 0.00000 288 1.2235 0.00000 289 1.6078 0.00000 290 1.7090 0.00000 291 1.7186 0.00000 292 1.7721 0.00000 293 1.8598 0.00000 294 1.8844 0.00000 295 1.9637 0.00000 296 2.0765 0.00000 297 2.1138 0.00000 298 2.1435 0.00000 299 2.2221 0.00000 300 2.3454 0.00000 301 2.3735 0.00000 302 2.4184 0.00000 303 2.5084 0.00000 304 2.5439 0.00000 305 2.5883 0.00000 306 2.6362 0.00000 307 2.6831 0.00000 308 2.6838 0.00000 309 2.7652 0.00000 310 2.7905 0.00000 311 2.8282 0.00000 312 2.8912 0.00000 313 2.9128 0.00000 314 2.9902 0.00000 315 3.0277 0.00000 316 3.0849 0.00000 317 3.1624 0.00000 318 3.1678 0.00000 319 3.2147 0.00000 320 3.2191 0.00000 321 3.2382 0.00000 322 3.2632 0.00000 323 3.2669 0.00000 324 3.3514 0.00000 325 3.3784 0.00000 326 3.4140 0.00000 327 3.4458 0.00000 328 3.4695 0.00000 329 3.5328 0.00000 330 3.5711 0.00000 331 3.6033 0.00000 332 3.6457 0.00000 333 3.6694 0.00000 334 3.7242 0.00000 335 3.7435 0.00000 336 3.7517 0.00000 337 3.7709 0.00000 338 3.8008 0.00000 339 3.8011 0.00000 340 3.8070 0.00000 341 3.8679 0.00000 342 3.8904 0.00000 343 3.9055 0.00000 344 3.9252 0.00000 345 3.9661 0.00000 346 4.0451 0.00000 347 4.0544 0.00000 348 4.0791 0.00000 349 4.1085 0.00000 350 4.1163 0.00000 351 4.1581 0.00000 352 4.1656 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.096 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.096 -1.335 0.000 0.003 -0.002 0.000 0.003 -0.002 0.000 0.000 -18.264 -0.000 -0.000 -17.965 -0.000 -0.000 0.001 0.003 -0.000 -18.269 0.007 -0.000 -17.969 0.007 -0.001 -0.002 -0.000 0.007 -18.261 -0.000 0.007 -17.962 0.000 0.000 -17.965 -0.000 -0.000 -17.663 -0.000 -0.000 0.001 0.003 -0.000 -17.969 0.007 -0.000 -17.667 0.006 -0.001 -0.002 -0.000 0.007 -17.962 -0.000 0.006 -17.660 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.000 -0.000 0.002 0.000 -0.000 0.002 0.000 -0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.006 0.001 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.021 0.000 -0.047 0.022 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.197 0.000 -0.226 0.093 0.000 0.192 -0.079 0.000 0.000 -0.008 0.007 0.000 0.000 0.000 3.148 0.000 0.000 -1.137 0.000 0.000 0.057 -0.037 0.000 0.000 0.000 0.047 -0.226 0.000 2.635 0.362 0.000 -0.686 -0.290 0.000 0.000 -0.041 0.007 0.007 -0.021 0.093 0.000 0.362 3.154 0.000 -0.290 -1.125 0.000 0.000 -0.014 -0.025 -0.026 0.000 0.000 -1.137 0.000 0.000 1.137 0.000 0.000 -0.049 0.030 0.000 0.000 0.000 -0.047 0.192 0.000 -0.686 -0.290 0.000 0.745 0.221 0.000 0.000 0.033 -0.005 -0.006 0.022 -0.079 0.000 -0.290 -1.125 0.000 0.221 1.106 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.057 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.037 0.000 0.000 0.030 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.041 -0.014 0.000 0.033 0.012 0.000 0.000 0.005 -0.001 -0.000 -0.004 0.007 0.000 0.007 -0.025 0.000 -0.005 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.000 0.000 0.007 -0.026 0.000 -0.006 0.025 0.000 0.000 -0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130500 Edisp (eV): -9.53251 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127540.79762126813.35772************ -0.00000 0.00000 706.92885 Hartree136540.33306136506.13746************ -0.00000 -0.00000 440.50934 E(xc) -2505.49784 -2509.36446 -2506.54671 -0.00000 0.00000 2.13470 Local ************************254932.45069 0.00000 0.00000 -1098.85623 n-local -682.90718 -691.73581 -680.60682 0.00000 0.00000 -2.80594 augment 154.26433 169.98034 156.09683 -0.00000 -0.00000 -2.57589 Kinetic 10153.43452 10373.74415 10180.68860 -0.00000 -0.00000 -45.82169 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.68846 -11.22622 -8.36503 -0.00000 -0.00000 0.42279 ------------------------------------------------------------------------------------- Total -5.56165 -6.14656 -3.74229 0.00000 0.00000 -0.06406 in kB -2.31203 -2.55519 -1.55570 0.00000 0.00000 -0.02663 external pressure = -2.14 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.609E+02 0.133E-11 0.133E+04 0.603E+02 0.184E-12 -.133E+04 0.595E+00 0.000E+00 -.135E+01 -.126E-02 -.396E-11 -.517E-03 -.493E+02 0.202E-11 0.872E+03 0.489E+02 -.152E-10 -.868E+03 0.479E+00 0.000E+00 -.321E+01 0.262E-02 -.207E-11 -.124E-02 0.875E+02 -.651E+02 0.673E+03 -.877E+02 0.647E+02 -.670E+03 0.129E+00 0.378E+00 -.244E+01 -.999E-03 -.136E-02 0.112E-02 0.875E+02 0.651E+02 0.673E+03 -.877E+02 -.647E+02 -.670E+03 0.129E+00 -.378E+00 -.244E+01 -.999E-03 0.136E-02 0.112E-02 -.851E+02 0.301E-11 0.773E+03 0.848E+02 -.113E-11 -.773E+03 0.349E+00 0.000E+00 -.612E+00 0.296E-03 -.374E-12 0.123E-03 -.594E+02 0.184E-12 0.135E+04 0.581E+02 -.126E-11 -.134E+04 0.129E+01 0.000E+00 -.253E+01 0.103E-02 0.281E-12 -.204E-03 -.508E+01 -.460E+02 0.135E+04 0.620E+01 0.464E+02 -.135E+04 -.104E+01 -.415E+00 -.306E+01 0.187E-02 -.257E-03 0.640E-03 -.508E+01 0.460E+02 0.135E+04 0.620E+01 -.464E+02 -.135E+04 -.104E+01 0.415E+00 -.306E+01 0.187E-02 0.257E-03 0.640E-03 -.547E+01 0.213E+02 0.231E+03 0.515E+01 -.206E+02 -.230E+03 0.336E+00 -.654E+00 -.109E+01 -.299E-03 -.574E-03 -.676E-05 -.547E+01 -.213E+02 0.231E+03 0.515E+01 0.206E+02 -.230E+03 0.336E+00 0.654E+00 -.109E+01 -.299E-03 0.574E-03 -.676E-05 -.135E+02 0.649E+01 -.130E+03 0.135E+02 -.588E+01 0.132E+03 0.660E-01 -.596E+00 -.192E+01 -.318E-03 -.239E-03 0.565E-03 -.135E+02 -.649E+01 -.130E+03 0.135E+02 0.588E+01 0.132E+03 0.660E-01 0.596E+00 -.192E+01 -.318E-03 0.239E-03 0.565E-03 0.107E+02 -.340E-12 -.153E+03 -.110E+02 -.125E-12 0.155E+03 0.318E+00 0.000E+00 -.149E+01 0.536E-03 -.265E-12 0.148E-03 0.514E+01 0.648E-12 -.137E+03 -.486E+01 -.864E-13 0.138E+03 -.302E+00 0.000E+00 -.127E+01 -.178E-03 -.486E-13 0.126E-02 -.618E+00 0.183E+02 -.152E+03 0.337E+00 -.182E+02 0.154E+03 0.279E+00 -.616E-01 -.186E+01 -.280E-03 -.763E-03 0.354E-03 -.618E+00 -.183E+02 -.152E+03 0.337E+00 0.182E+02 0.154E+03 0.279E+00 0.616E-01 -.186E+01 -.280E-03 0.763E-03 0.354E-03 0.563E+01 0.267E+02 0.784E+02 -.585E+01 -.288E+02 -.743E+02 0.245E+00 0.203E+01 -.413E+01 0.141E-02 -.490E-02 0.395E-02 0.563E+01 -.267E+02 0.784E+02 -.585E+01 0.288E+02 -.743E+02 0.245E+00 -.203E+01 -.413E+01 0.141E-02 0.490E-02 0.395E-02 -.161E+01 0.129E+02 0.108E+03 0.299E+01 -.134E+02 -.107E+03 -.137E+01 0.574E+00 -.540E+00 0.307E-02 0.159E-02 -.374E-02 -.161E+01 -.129E+02 0.108E+03 0.299E+01 0.134E+02 -.107E+03 -.137E+01 -.574E+00 -.540E+00 0.307E-02 -.159E-02 -.374E-02 0.220E+02 0.427E+02 -.859E+03 -.202E+02 -.433E+02 0.866E+03 -.176E+01 0.532E+00 -.690E+01 0.223E-02 -.231E-02 0.434E-02 0.220E+02 -.427E+02 -.859E+03 -.202E+02 0.433E+02 0.866E+03 -.176E+01 -.532E+00 -.690E+01 0.223E-02 0.231E-02 0.434E-02 -.697E+01 0.154E+02 -.846E+03 0.778E+01 -.140E+02 0.854E+03 -.852E+00 -.132E+01 -.769E+01 0.145E-02 0.124E-03 0.142E-03 -.697E+01 -.154E+02 -.846E+03 0.778E+01 0.140E+02 0.854E+03 -.852E+00 0.132E+01 -.769E+01 0.145E-02 -.124E-03 0.142E-03 0.128E+02 -.478E-11 0.864E+03 -.126E+02 -.698E-12 -.865E+03 -.168E+00 0.000E+00 0.110E+00 0.121E-03 -.157E-11 -.714E-03 -.665E+02 -.273E-11 0.287E+03 0.667E+02 -.253E-12 -.286E+03 -.159E+00 0.000E+00 -.797E+00 0.114E-02 -.315E-11 0.118E-02 -.481E+02 -.545E+02 0.622E+03 0.485E+02 0.548E+02 -.621E+03 -.338E+00 -.243E+00 -.695E+00 0.514E-03 -.154E-04 0.160E-03 -.481E+02 0.545E+02 0.622E+03 0.485E+02 -.548E+02 -.621E+03 -.338E+00 0.243E+00 -.695E+00 0.514E-03 0.154E-04 0.160E-03 0.130E+02 -.721E-12 0.100E+04 -.125E+02 -.913E-12 -.100E+04 -.599E+00 0.000E+00 0.553E+00 -.846E-03 0.194E-12 -.156E-03 0.275E+02 -.118E-11 0.110E+04 -.280E+02 -.547E-12 -.110E+04 0.556E+00 0.000E+00 0.621E+00 -.915E-04 0.145E-11 -.464E-03 0.480E+02 -.343E+02 0.110E+04 -.485E+02 0.346E+02 -.110E+04 0.525E+00 -.387E+00 0.103E+01 0.463E-03 0.720E-03 -.123E-02 0.480E+02 0.343E+02 0.110E+04 -.485E+02 -.346E+02 -.110E+04 0.525E+00 0.387E+00 0.103E+01 0.463E-03 -.720E-03 -.123E-02 -.140E+03 -.142E+03 -.143E+03 0.166E+03 0.171E+03 0.161E+03 -.257E+02 -.289E+02 -.182E+02 0.365E-03 0.622E-03 0.124E-02 -.140E+03 0.142E+03 -.143E+03 0.166E+03 -.171E+03 0.161E+03 -.257E+02 0.289E+02 -.182E+02 0.365E-03 -.622E-03 0.124E-02 -.128E+03 0.246E+03 -.287E+02 0.155E+03 -.282E+03 0.345E+02 -.270E+02 0.359E+02 -.581E+01 0.226E-02 -.457E-02 0.297E-02 -.128E+03 -.246E+03 -.287E+02 0.155E+03 0.282E+03 0.345E+02 -.270E+02 -.359E+02 -.581E+01 0.226E-02 0.457E-02 0.297E-02 0.235E+03 0.625E+02 -.131E+03 -.278E+03 -.691E+02 0.147E+03 0.425E+02 0.656E+01 -.160E+02 -.108E-02 -.156E-02 0.409E-03 0.235E+03 -.625E+02 -.131E+03 -.278E+03 0.691E+02 0.147E+03 0.425E+02 -.656E+01 -.160E+02 -.108E-02 0.156E-02 0.409E-03 -.902E+02 -.199E+03 -.858E+02 0.104E+03 0.237E+03 0.974E+02 -.141E+02 -.381E+02 -.117E+02 -.169E-03 -.270E-02 0.226E-03 -.902E+02 0.199E+03 -.858E+02 0.104E+03 -.237E+03 0.974E+02 -.141E+02 0.381E+02 -.117E+02 -.169E-03 0.270E-02 0.226E-03 -.609E+02 0.215E+03 -.639E+02 0.687E+02 -.255E+03 0.754E+02 -.780E+01 0.399E+02 -.116E+02 -.327E-03 0.548E-02 -.640E-04 -.609E+02 -.215E+03 -.639E+02 0.687E+02 0.255E+03 0.754E+02 -.780E+01 -.399E+02 -.116E+02 -.327E-03 -.548E-02 -.640E-04 0.202E+03 -.344E+02 0.106E+02 -.239E+03 0.460E+02 -.349E+01 0.374E+02 -.117E+02 -.712E+01 0.376E-02 -.284E-02 0.714E-03 0.202E+03 0.344E+02 0.106E+02 -.239E+03 -.460E+02 -.349E+01 0.374E+02 0.117E+02 -.712E+01 0.376E-02 0.284E-02 0.714E-03 0.154E+02 -.197E+02 0.611E+03 -.207E+02 0.302E+02 -.644E+03 0.526E+01 -.105E+02 0.329E+02 -.108E-02 -.963E-03 0.327E-02 0.154E+02 0.197E+02 0.611E+03 -.207E+02 -.302E+02 -.644E+03 0.526E+01 0.105E+02 0.329E+02 -.108E-02 0.963E-03 0.327E-02 -.674E+02 0.180E+02 0.653E+03 0.753E+02 -.170E+02 -.694E+03 -.793E+01 -.105E+01 0.412E+02 0.360E-03 -.310E-03 -.393E-03 -.674E+02 -.180E+02 0.653E+03 0.753E+02 0.170E+02 -.694E+03 -.793E+01 0.105E+01 0.412E+02 0.360E-03 0.310E-03 -.393E-03 0.130E+03 0.140E-11 -.166E+03 -.942E+02 -.211E-12 0.182E+03 -.361E+02 0.000E+00 -.159E+02 -.312E-02 -.486E-12 0.328E-02 -.370E+02 0.448E+02 0.627E+03 0.591E+02 -.271E+02 -.632E+03 -.221E+02 -.177E+02 0.549E+01 -.190E-02 0.102E-03 0.215E-02 -.370E+02 -.448E+02 0.627E+03 0.591E+02 0.271E+02 -.632E+03 -.221E+02 0.177E+02 0.549E+01 -.190E-02 -.102E-03 0.215E-02 -.187E+03 -.113E+03 -.222E+03 0.209E+03 0.110E+03 0.259E+03 -.220E+02 0.262E+01 -.368E+02 -.556E-03 -.141E-02 0.163E-02 -.187E+03 0.113E+03 -.222E+03 0.209E+03 -.110E+03 0.259E+03 -.220E+02 -.262E+01 -.368E+02 -.556E-03 0.141E-02 0.163E-02 -.227E+02 0.156E+03 -.304E+03 -.563E+01 -.148E+03 0.329E+03 0.283E+02 -.800E+01 -.256E+02 0.140E-02 -.224E-03 0.162E-02 -.227E+02 -.156E+03 -.304E+03 -.563E+01 0.148E+03 0.329E+03 0.283E+02 0.800E+01 -.256E+02 0.140E-02 0.224E-03 0.162E-02 0.480E+02 0.672E+02 0.541E+03 -.579E+02 -.424E+02 -.557E+03 0.995E+01 -.248E+02 0.159E+02 -.756E-03 -.403E-03 0.133E-02 0.480E+02 -.672E+02 0.541E+03 -.579E+02 0.424E+02 -.557E+03 0.995E+01 0.248E+02 0.159E+02 -.756E-03 0.403E-03 0.133E-02 0.729E+02 -.250E+03 -.648E+03 -.832E+02 0.284E+03 0.636E+03 0.103E+02 -.346E+02 0.117E+02 -.114E-02 -.135E-02 0.223E-02 0.729E+02 0.250E+03 -.648E+03 -.832E+02 -.284E+03 0.636E+03 0.103E+02 0.346E+02 0.117E+02 -.114E-02 0.135E-02 0.223E-02 0.133E+03 0.288E+03 -.749E+03 -.149E+03 -.321E+03 0.743E+03 0.162E+02 0.335E+02 0.615E+01 -.378E-03 -.346E-02 -.185E-02 0.133E+03 -.288E+03 -.749E+03 -.149E+03 0.321E+03 0.743E+03 0.162E+02 -.335E+02 0.615E+01 -.378E-03 0.346E-02 -.185E-02 -.261E+03 0.210E+02 -.653E+03 0.298E+03 -.159E+02 0.639E+03 -.362E+02 -.511E+01 0.135E+02 0.129E-02 -.164E-02 -.112E-02 -.261E+03 -.210E+02 -.653E+03 0.298E+03 0.159E+02 0.639E+03 -.362E+02 0.511E+01 0.135E+02 0.129E-02 0.164E-02 -.112E-02 0.184E+03 -.197E+03 -.724E+03 -.205E+03 0.225E+03 0.716E+03 0.209E+02 -.278E+02 0.820E+01 0.290E-02 -.317E-02 0.342E-03 0.184E+03 0.197E+03 -.724E+03 -.205E+03 -.225E+03 0.716E+03 0.209E+02 0.278E+02 0.820E+01 0.290E-02 0.317E-02 0.342E-03 0.134E+03 0.221E+03 -.661E+03 -.151E+03 -.247E+03 0.650E+03 0.170E+02 0.264E+02 0.110E+02 -.111E-02 0.119E-02 0.395E-02 0.134E+03 -.221E+03 -.661E+03 -.151E+03 0.247E+03 0.650E+03 0.170E+02 -.264E+02 0.110E+02 -.111E-02 -.119E-02 0.395E-02 -.280E+03 0.541E+02 -.748E+03 0.320E+03 -.616E+02 0.743E+03 -.400E+02 0.747E+01 0.513E+01 0.203E-02 -.527E-03 0.914E-03 -.280E+03 -.541E+02 -.748E+03 0.320E+03 0.616E+02 0.743E+03 -.400E+02 -.747E+01 0.513E+01 0.203E-02 0.527E-03 0.914E-03 -.647E+00 0.479E+02 -.125E+04 0.529E+01 -.468E+02 0.131E+04 -.466E+01 -.109E+01 -.531E+02 0.201E-02 -.777E-03 0.965E-02 -.647E+00 -.479E+02 -.125E+04 0.529E+01 0.468E+02 0.131E+04 -.466E+01 0.109E+01 -.531E+02 0.201E-02 0.777E-03 0.965E-02 0.329E+02 0.203E+02 -.125E+04 -.401E+02 -.212E+02 0.130E+04 0.721E+01 0.872E+00 -.536E+02 -.600E-03 -.208E-02 -.373E-02 0.329E+02 -.203E+02 -.125E+04 -.401E+02 0.212E+02 0.130E+04 0.721E+01 -.872E+00 -.536E+02 -.600E-03 0.208E-02 -.373E-02 -.129E+03 -.339E-11 -.598E+03 0.976E+02 0.443E-13 0.579E+03 0.312E+02 0.000E+00 0.185E+02 0.157E-02 -.180E-12 0.872E-03 0.139E+03 -.194E-11 -.260E+03 -.104E+03 -.681E-12 0.269E+03 -.354E+02 0.000E+00 -.861E+01 -.115E-02 -.972E-12 -.123E-02 -.144E+03 -.319E-11 -.570E+03 0.114E+03 -.337E-12 0.559E+03 0.306E+02 0.000E+00 0.106E+02 0.140E-03 -.572E-12 0.922E-03 -.220E+01 -.656E+02 0.901E+03 -.600E+01 0.980E+02 -.907E+03 0.822E+01 -.324E+02 0.569E+01 0.341E-03 0.906E-04 -.835E-04 -.220E+01 0.656E+02 0.901E+03 -.600E+01 -.980E+02 -.907E+03 0.822E+01 0.324E+02 0.569E+01 0.341E-03 -.906E-04 -.835E-04 0.124E+03 -.128E+03 -.572E+03 -.124E+03 0.127E+03 0.534E+03 -.615E+00 0.810E+00 0.383E+02 -.875E-03 -.299E-02 -.887E-03 0.124E+03 0.128E+03 -.572E+03 -.124E+03 -.127E+03 0.534E+03 -.615E+00 -.810E+00 0.383E+02 -.875E-03 0.299E-02 -.887E-03 0.101E+03 0.168E+03 -.540E+03 -.108E+03 -.169E+03 0.505E+03 0.724E+01 0.123E+01 0.355E+02 -.833E-03 -.103E-02 0.248E-02 0.101E+03 -.168E+03 -.540E+03 -.108E+03 0.169E+03 0.505E+03 0.724E+01 -.123E+01 0.355E+02 -.833E-03 0.103E-02 0.248E-02 0.139E+02 0.488E+01 0.865E+03 0.711E+01 0.488E+01 -.841E+03 -.211E+02 -.975E+01 -.238E+02 -.124E-02 0.819E-03 -.259E-03 0.139E+02 -.488E+01 0.865E+03 0.711E+01 -.488E+01 -.841E+03 -.211E+02 0.975E+01 -.238E+02 -.124E-02 -.819E-03 -.259E-03 0.620E+02 0.178E-11 0.276E+03 -.390E+02 -.162E-11 -.244E+03 -.230E+02 0.000E+00 -.322E+02 -.758E-03 -.936E-12 0.382E-03 -.134E+03 -.807E-12 -.944E+03 0.137E+03 -.131E-12 0.904E+03 -.370E+01 0.000E+00 0.399E+02 -.308E-02 -.151E-12 -.648E-03 0.409E+02 0.289E-12 0.884E+02 -.426E+02 -.823E-13 -.967E+02 0.172E+01 0.000E+00 0.831E+01 -.417E-03 -.107E-12 0.362E-03 0.905E+02 0.432E-12 -.904E+02 -.977E+02 0.129E-13 0.949E+02 0.714E+01 0.000E+00 -.458E+01 -.237E-03 -.905E-13 0.253E-03 0.533E+02 0.101E+02 0.150E+03 -.590E+02 -.103E+02 -.153E+03 0.575E+01 0.175E+00 0.377E+01 -.717E-04 0.136E-04 0.282E-03 0.533E+02 -.101E+02 0.150E+03 -.590E+02 0.103E+02 -.153E+03 0.575E+01 -.175E+00 0.377E+01 -.717E-04 -.136E-04 0.282E-03 -.146E+01 0.533E+02 0.308E+02 0.128E+01 -.586E+02 -.256E+02 0.153E+00 0.525E+01 -.517E+01 -.202E-03 -.533E-04 0.307E-03 -.146E+01 -.533E+02 0.308E+02 0.128E+01 0.586E+02 -.256E+02 0.153E+00 -.525E+01 -.517E+01 -.202E-03 0.533E-04 0.307E-03 -.427E+02 -.738E+01 0.730E+02 0.456E+02 0.580E+01 -.806E+02 -.285E+01 0.163E+01 0.755E+01 0.671E-04 -.837E-04 0.290E-03 -.427E+02 0.738E+01 0.730E+02 0.456E+02 -.580E+01 -.806E+02 -.285E+01 -.163E+01 0.755E+01 0.671E-04 0.837E-04 0.290E-03 0.201E+02 -.445E+02 -.176E+02 -.271E+02 0.478E+02 0.171E+02 0.705E+01 -.337E+01 0.560E+00 0.279E-03 -.386E-03 0.309E-03 0.201E+02 0.445E+02 -.176E+02 -.271E+02 -.478E+02 0.171E+02 0.705E+01 0.337E+01 0.560E+00 0.279E-03 0.386E-03 0.309E-03 -.646E+02 0.269E+02 -.647E+02 0.725E+02 -.259E+02 0.664E+02 -.783E+01 -.105E+01 -.173E+01 0.160E-03 -.111E-03 0.111E-03 -.646E+02 -.269E+02 -.647E+02 0.725E+02 0.259E+02 0.664E+02 -.783E+01 0.105E+01 -.173E+01 0.160E-03 0.111E-03 0.111E-03 -.401E+01 0.522E+02 0.522E+02 0.319E+01 -.561E+02 -.595E+02 0.873E+00 0.391E+01 0.724E+01 0.762E-04 -.142E-03 0.403E-04 -.401E+01 -.522E+02 0.522E+02 0.319E+01 0.561E+02 -.595E+02 0.873E+00 -.391E+01 0.724E+01 0.762E-04 0.142E-03 0.403E-04 0.895E+01 0.883E+02 0.979E+02 -.904E+01 -.962E+02 -.992E+02 0.111E+00 0.785E+01 0.133E+01 -.196E-03 0.544E-04 0.270E-03 0.895E+01 -.883E+02 0.979E+02 -.904E+01 0.962E+02 -.992E+02 0.111E+00 -.785E+01 0.133E+01 -.196E-03 -.544E-04 0.270E-03 -.150E+02 0.280E+01 0.140E+02 0.185E+02 -.164E+01 -.798E+01 -.346E+01 -.119E+01 -.597E+01 -.362E-03 -.942E-04 0.748E-05 -.150E+02 -.280E+01 0.140E+02 0.185E+02 0.164E+01 -.798E+01 -.346E+01 0.119E+01 -.597E+01 -.362E-03 0.942E-04 0.748E-05 -.349E+02 -.643E-12 -.219E+03 0.357E+02 0.208E-13 0.228E+03 -.751E+00 0.000E+00 -.851E+01 0.444E-04 -.145E-13 0.299E-03 -.947E+02 0.457E-12 -.574E+02 0.102E+03 0.104E-13 0.539E+02 -.779E+01 0.000E+00 0.352E+01 -.310E-05 -.217E-13 0.508E-03 0.439E+02 -.708E-14 0.533E+02 -.466E+02 -.167E-12 -.610E+02 0.271E+01 0.000E+00 0.765E+01 -.248E-03 -.145E-12 -.250E-03 -.390E+02 -.226E-12 -.180E+03 0.401E+02 -.373E-13 0.187E+03 -.963E+00 0.000E+00 -.698E+01 -.610E-04 -.688E-13 -.843E-04 0.934E+02 0.637E-13 -.115E+03 -.100E+03 -.107E-12 0.120E+03 0.667E+01 0.000E+00 -.522E+01 -.278E-03 -.968E-13 -.941E-04 -.105E+03 0.000E+00 -.532E+02 0.113E+03 -.753E-13 0.495E+02 -.766E+01 0.000E+00 0.367E+01 -.971E-04 -.571E-13 0.104E-03 -.506E+02 0.218E+02 0.968E+02 0.557E+02 -.242E+02 -.930E+02 -.507E+01 0.234E+01 -.379E+01 0.181E-03 -.212E-04 0.150E-04 -.506E+02 -.218E+02 0.968E+02 0.557E+02 0.242E+02 -.930E+02 -.507E+01 -.234E+01 -.379E+01 0.181E-03 0.212E-04 0.150E-04 0.197E+02 0.489E+02 0.193E+03 -.218E+02 -.551E+02 -.197E+03 0.209E+01 0.610E+01 0.398E+01 -.424E-05 0.264E-04 -.102E-03 0.197E+02 -.489E+02 0.193E+03 -.218E+02 0.551E+02 -.197E+03 0.209E+01 -.610E+01 0.398E+01 -.424E-05 -.264E-04 -.102E-03 0.629E+02 -.187E+02 -.166E+03 -.696E+02 0.169E+02 0.171E+03 0.666E+01 0.186E+01 -.441E+01 -.996E-04 -.489E-03 -.272E-04 0.629E+02 0.187E+02 -.166E+03 -.696E+02 -.169E+02 0.171E+03 0.666E+01 -.186E+01 -.441E+01 -.996E-04 0.489E-03 -.272E-04 -.953E+01 -.459E+02 -.162E+03 0.153E+02 0.493E+02 0.166E+03 -.576E+01 -.336E+01 -.382E+01 -.384E-03 -.555E-03 -.151E-03 -.953E+01 0.459E+02 -.162E+03 0.153E+02 -.493E+02 0.166E+03 -.576E+01 0.336E+01 -.382E+01 -.384E-03 0.555E-03 -.151E-03 0.449E+02 0.160E+02 -.188E+03 -.495E+02 -.134E+02 0.195E+03 0.462E+01 -.265E+01 -.619E+01 -.235E-03 -.174E-03 0.418E-03 0.449E+02 -.160E+02 -.188E+03 -.495E+02 0.134E+02 0.195E+03 0.462E+01 0.265E+01 -.619E+01 -.235E-03 0.174E-03 0.418E-03 -.115E+02 0.501E+02 -.134E+03 0.171E+02 -.533E+02 0.136E+03 -.560E+01 0.317E+01 -.225E+01 0.977E-04 -.275E-03 0.581E-03 -.115E+02 -.501E+02 -.134E+03 0.171E+02 0.533E+02 0.136E+03 -.560E+01 -.317E+01 -.225E+01 0.977E-04 0.275E-03 0.581E-03 0.177E+02 0.694E+02 0.167E+03 -.190E+02 -.769E+02 -.169E+03 0.128E+01 0.756E+01 0.166E+01 -.168E-03 0.156E-03 -.553E-04 0.177E+02 -.694E+02 0.167E+03 -.190E+02 0.769E+02 -.169E+03 0.128E+01 -.756E+01 0.166E+01 -.168E-03 -.156E-03 -.553E-04 0.457E+02 -.371E+02 0.198E+03 -.502E+02 0.419E+02 -.202E+03 0.442E+01 -.488E+01 0.436E+01 -.237E-04 -.458E-04 0.558E-04 0.457E+02 0.371E+02 0.198E+03 -.502E+02 -.419E+02 -.202E+03 0.442E+01 0.488E+01 0.436E+01 -.237E-04 0.458E-04 0.558E-04 -.168E+02 0.255E-12 0.146E+03 0.196E+02 -.243E-12 -.153E+03 -.277E+01 0.000E+00 0.678E+01 -.105E-03 -.142E-12 -.277E-04 0.633E+02 0.407E-12 -.207E+03 -.708E+02 -.193E-13 0.211E+03 0.746E+01 0.000E+00 -.403E+01 0.170E-03 -.595E-13 0.841E-04 0.849E+02 0.315E-12 0.525E+02 -.931E+02 -.311E-12 -.531E+02 0.821E+01 0.000E+00 0.572E+00 0.144E-03 -.133E-12 -.539E-06 -.816E+02 0.108E-12 -.208E+03 0.880E+02 -.135E-13 0.214E+03 -.644E+01 0.000E+00 -.555E+01 0.299E-03 0.108E-15 0.185E-03 ----------------------------------------------------------------------------------------------- 0.664E+02 0.242E-10 0.132E+03 -.139E-11 -.543E-13 -.460E-11 -.665E+02 0.000E+00 -.132E+03 0.220E-01 0.741E-11 0.751E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.93782 8.02780 1.57482 0.006596 0.000000 -0.013258 4.45631 8.02780 4.09275 -0.002131 0.000000 -0.006241 5.59088 13.19411 4.55609 -0.000057 0.004782 -0.001034 5.59088 2.86149 4.55609 -0.000057 -0.004782 -0.001034 0.02988 0.00000 4.20504 -0.000874 0.000000 0.000945 3.42002 0.00000 1.33997 -0.004935 0.000000 0.002683 2.87561 4.95534 2.18480 -0.005195 -0.003576 0.000611 2.87561 11.10026 2.18480 -0.005195 0.003576 0.000611 8.87847 12.18400 3.26308 0.009052 -0.014521 -0.002953 8.87847 3.87160 3.26308 0.009052 0.014521 -0.002953 1.39445 12.18655 7.97553 0.008891 0.004943 0.007726 1.39445 3.86905 7.97553 0.008891 -0.004943 0.007726 8.39537 0.00000 8.23492 0.008622 0.000000 -0.002244 3.46612 8.02780 7.98560 -0.012022 0.000000 -0.010371 6.15524 11.80630 8.21248 0.011063 -0.002506 0.002258 6.15524 4.24930 8.21248 0.011063 0.002506 0.002258 8.52709 13.35606 6.15694 0.020102 0.004433 0.004703 8.52709 2.69954 6.15694 0.020102 -0.004433 0.004703 3.78763 10.75429 5.94749 -0.001486 0.001333 0.019968 3.78763 5.30131 5.94749 -0.001486 -0.001333 0.019968 8.52518 13.27949 9.89979 -0.003707 -0.001609 0.008510 8.52518 2.77611 9.89979 -0.003707 0.001609 0.008510 3.56258 10.76137 9.81801 -0.012967 0.015922 0.016864 3.56258 5.29423 9.81801 -0.012967 -0.015922 0.016864 1.37750 8.02780 2.79610 -0.001038 0.000000 -0.009853 7.54465 8.02780 4.89857 0.005438 0.000000 -0.004396 2.77138 14.11994 3.69273 -0.002583 -0.001704 -0.002672 2.77138 1.93566 3.69273 -0.002583 0.001704 -0.002672 6.45434 0.00000 1.99251 0.003957 0.000000 -0.006885 0.41662 0.00000 1.02373 -0.002015 0.000000 -0.000060 5.69485 5.70335 1.18019 -0.000549 0.006425 -0.003788 5.69485 10.35225 1.18019 -0.000549 -0.006425 -0.003788 4.74641 11.67266 6.60017 -0.008976 -0.014124 -0.000923 4.74641 4.38294 6.60017 -0.008976 0.014124 -0.000923 9.48816 12.28001 6.44211 -0.000671 0.002598 0.002788 9.48816 3.77559 6.44211 -0.000671 -0.002598 0.002788 7.18559 13.05952 6.66149 -0.001634 -0.001069 0.001005 7.18559 2.99608 6.66149 -0.001634 0.001069 0.001005 9.03218 14.68166 6.61250 0.005548 -0.005567 -0.002271 9.03218 1.37394 6.61250 0.005548 0.005567 -0.002271 3.97589 9.36142 6.41198 -0.008808 0.025504 -0.006563 3.97589 6.69418 6.41198 -0.008808 -0.025504 -0.006563 2.37638 11.21740 6.19977 0.027057 -0.013091 -0.017056 2.37638 4.83820 6.19977 0.027057 0.013091 -0.017056 8.41835 13.48556 4.62929 -0.008257 0.006389 -0.006849 8.41835 2.57004 4.62929 -0.008257 -0.006389 -0.006849 4.03540 10.78033 4.46766 -0.009257 -0.004574 0.010723 4.03540 5.27527 4.46766 -0.009257 0.004574 0.010723 1.50310 8.02780 7.11095 0.006634 0.000000 0.006330 7.79789 10.50363 3.21172 -0.020898 -0.022179 -0.011753 7.79789 5.55197 3.21172 -0.020898 0.022179 -0.011753 2.08932 14.02101 7.10436 -0.003101 0.008978 0.002550 2.08932 2.03459 7.10436 -0.003101 -0.008978 0.002550 7.28951 10.13951 7.49403 0.019118 -0.004212 0.005620 7.28951 5.91609 7.49403 0.019118 0.004212 0.005620 0.80505 10.99482 4.00921 0.016458 -0.001229 0.021330 0.80505 5.06078 4.00921 0.016458 0.001229 0.021330 2.96650 11.99402 9.16899 0.003047 -0.011764 0.001483 2.96650 4.06158 9.16899 0.003047 0.011764 0.001483 7.74835 12.06591 9.43053 -0.001512 0.003975 -0.015238 7.74835 3.98969 9.43053 -0.001512 -0.003975 -0.015238 0.24408 13.24401 9.20240 -0.000270 -0.002615 -0.013148 0.24408 2.81159 9.20240 -0.000270 0.002615 -0.013148 7.77330 14.50544 9.38137 0.003289 0.002622 -0.004542 7.77330 1.55016 9.38137 0.003289 -0.002622 -0.004542 2.84616 9.56870 9.15297 0.000316 -0.008640 -0.002305 2.84616 6.48690 9.15297 0.000316 0.008640 -0.002305 4.99725 10.71034 9.41858 0.004712 0.006530 -0.001343 4.99725 5.34526 9.41858 0.004712 -0.006530 -0.001343 8.64967 13.31969 11.33349 -0.004158 0.006080 0.012459 8.64967 2.73591 11.33349 -0.004158 -0.006080 0.012459 3.36884 10.73763 11.24149 -0.003539 -0.003019 -0.008200 3.36884 5.31797 11.24149 -0.003539 0.003019 -0.008200 5.35450 8.02780 8.72024 0.008472 0.000000 -0.012272 6.51807 0.00000 7.33404 0.007675 0.000000 0.004107 0.74802 0.00000 8.81549 0.003123 0.000000 0.014532 0.59357 2.95767 2.00619 0.010057 -0.015729 0.007127 0.59357 13.09793 2.00619 0.010057 0.015729 0.007127 5.28487 13.63749 8.73252 -0.003794 -0.011095 -0.005857 5.28487 2.41811 8.73252 -0.003794 0.011095 -0.005857 0.41821 10.38706 8.61480 -0.010611 0.003218 0.006806 0.41821 5.66854 8.61480 -0.010611 -0.003218 0.006806 7.29713 3.11052 2.06069 -0.005601 -0.000736 -0.003012 7.29713 12.94508 2.06069 -0.005601 0.000736 -0.003012 5.34779 0.00000 4.81153 -0.022185 0.000000 0.006913 0.98905 0.00000 11.39891 -0.022812 0.000000 0.009244 1.28325 8.02780 6.16722 -0.016835 0.000000 0.017069 0.67023 8.02780 7.61198 -0.002890 0.000000 -0.013322 6.95072 10.46037 2.66192 0.020357 0.003774 0.015883 6.95072 5.59523 2.66192 0.020357 -0.003774 0.015883 7.76119 9.78284 3.90233 -0.000607 0.014898 -0.013261 7.76119 6.27276 3.90233 -0.000607 -0.014898 -0.013261 2.40287 13.83638 6.19708 -0.005386 -0.002404 -0.002336 2.40287 2.21922 6.19708 -0.005386 0.002404 -0.002336 1.19993 14.44254 6.99738 0.006680 0.003788 0.003248 1.19993 1.61306 6.99738 0.006680 -0.003788 0.003248 8.25004 10.25589 7.67798 -0.009449 -0.004118 -0.006076 8.25004 5.79971 7.67798 -0.009449 0.004118 -0.006076 7.20993 9.68455 6.63513 0.019678 -0.000171 0.001460 7.20993 6.37105 6.63513 0.019678 0.000171 0.001460 0.79712 10.02140 3.85439 0.003017 0.018702 0.006850 0.79712 6.03420 3.85439 0.003017 -0.018702 0.006850 1.31568 11.14499 4.87290 -0.015703 -0.009635 -0.025074 1.31568 4.91061 4.87290 -0.015703 0.009635 -0.025074 5.46115 8.02780 9.68529 0.004126 0.000000 0.012075 6.24362 8.02780 8.33563 -0.004723 0.000000 -0.012350 6.17495 0.00000 6.41591 -0.016927 0.000000 0.006509 0.90238 0.00000 9.81208 0.009346 0.000000 -0.010450 5.74164 0.00000 7.91812 -0.007256 0.000000 -0.015435 1.62361 0.00000 8.40131 -0.016003 0.000000 0.007807 1.35340 2.59872 2.57466 -0.013331 0.005953 -0.008379 1.35340 13.45688 2.57466 -0.013331 -0.005953 -0.008379 0.32237 2.14603 1.49338 -0.000046 0.008405 0.003221 0.32237 13.90957 1.49338 -0.000046 -0.008405 0.003221 4.50643 13.42501 9.29012 -0.001486 0.002358 0.000148 4.50643 2.63059 9.29012 -0.001486 -0.002358 0.000148 6.01269 14.06771 9.25589 -0.003381 -0.001177 0.004023 6.01269 1.98789 9.25589 -0.003381 0.001177 0.004023 9.48213 10.69855 9.37575 0.014649 0.000253 0.003109 9.48213 5.35705 9.37575 0.014649 -0.000253 0.003109 1.25146 9.92518 8.96985 0.003014 -0.000194 0.000269 1.25146 6.13042 8.96985 0.003014 0.000194 0.000269 7.11982 2.16303 1.83569 -0.001111 -0.003688 0.000842 7.11982 13.89257 1.83569 -0.001111 0.003688 0.000842 6.73549 3.70354 1.50525 0.000327 0.004260 0.006115 6.73549 12.35206 1.50525 0.000327 -0.004260 0.006115 5.70048 0.00000 3.87652 0.004877 0.000000 0.001807 0.14801 0.00000 11.88621 -0.005368 0.000000 -0.008058 4.37384 0.00000 4.72197 0.013245 0.000000 0.010136 1.70732 0.00000 12.04852 -0.020701 0.000000 -0.001095 ----------------------------------------------------------------------------------- total drift: -0.022901 0.000000 0.021696 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4674623339 eV energy without entropy= -680.4674623339 energy(sigma->0) = -680.46746233 d Force = 0.6541191E-03[ 0.477E-03, 0.831E-03] d Energy = 0.7386880E-03-0.846E-04 d Force = 0.3347149E+01[ 0.335E+01, 0.335E+01] d Ewald = 0.3347149E+01 0.446E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000739 1 .order -0.000654 -0.000831 -0.000477 (g-gl).g = 0.346E-02 g.g = 0.338E-02 gl.gl = 0.351E-02 g(Force) = 0.338E-02 g(Stress)= 0.000E+00 ortho = 0.956E-04 gamma = 0.98836 trial = 0.23904 opt step = 0.34429 (harmonic = 0.56199) maximal distance =0.00211404 next E = -680.467575 (d E = -0.00085) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2227143E-03 (-0.3415197E-02) number of electron 560.0000006 magnetization augmentation part 34.9562753 magnetization free energy = -0.670935176869E+03 energy without entropy= -0.670935176869E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.6892891E-04 (-0.8488323E-04) number of electron 560.0000006 magnetization augmentation part 34.9562768 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9672 0.9672 free energy = -0.670935245798E+03 energy without entropy= -0.670935245798E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.6438437E-05 (-0.2623010E-05) number of electron 560.0000006 magnetization augmentation part 34.9562768 magnetization free energy = -0.670935239359E+03 energy without entropy= -0.670935239359E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1056 2 -39.8174 3 -39.5854 4 -39.5854 5 -39.9253 6 -40.5875 7 -40.4996 8 -40.4996 9 -44.2066 10 -44.2066 11 -42.3930 12 -42.3930 13 -42.3436 14 -42.3789 15 -42.3168 16 -42.3168 17 -99.0783 18 -99.0783 19 -98.7436 20 -98.7436 21 -97.1100 22 -97.1100 23 -97.2039 24 -97.2039 25 -98.1846 26 -98.3749 27 -98.1932 28 -98.1932 29 -98.1038 30 -97.5097 31 -98.1404 32 -98.1404 33 -78.2831 34 -78.2831 35 -78.5301 36 -78.5301 37 -78.5228 38 -78.5228 39 -78.6895 40 -78.6895 41 -78.2873 42 -78.2873 43 -78.4246 44 -78.4246 45 -78.9757 46 -78.9757 47 -78.2725 48 -78.2725 49 -79.3837 50 -80.2991 51 -80.2991 52 -78.9177 53 -78.9177 54 -79.0288 55 -79.0288 56 -79.9809 57 -79.9809 58 -77.0062 59 -77.0062 60 -76.8917 61 -76.8917 62 -76.8377 63 -76.8377 64 -77.0009 65 -77.0009 66 -77.1913 67 -77.1913 68 -76.9217 69 -76.9217 70 -76.1886 71 -76.1886 72 -76.2752 73 -76.2752 74 -78.5440 75 -78.6440 76 -77.9828 77 -80.2101 78 -80.2101 79 -78.1502 80 -78.1502 81 -78.5299 82 -78.5299 83 -80.3643 84 -80.3643 85 -79.5617 86 -77.9447 87 -43.4431 88 -43.2120 89 -43.3050 90 -43.3050 91 -43.5356 92 -43.5356 93 -42.7825 94 -42.7825 95 -42.4216 96 -42.4216 97 -42.4450 98 -42.4450 99 -42.9079 100 -42.9079 101 -43.6257 102 -43.6257 103 -42.6337 104 -42.6337 105 -42.3647 106 -42.5104 107 -42.3603 108 -40.8645 109 -42.5795 110 -42.2688 111 -43.2161 112 -43.2161 113 -43.3977 114 -43.3977 115 -41.7481 116 -41.7481 117 -41.4318 118 -41.4318 119 -42.1430 120 -42.1430 121 -41.3622 122 -41.3622 123 -43.6820 124 -43.6820 125 -43.7908 126 -43.7908 127 -42.8985 128 -41.7413 129 -43.4358 130 -42.0212 E-fermi : -2.6604 XC(G=0): -3.8777 alpha+bet : -3.0568 Fermi energy: -2.6604245884 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8064 2.00000 2 -33.3025 2.00000 3 -33.2220 2.00000 4 -33.2219 2.00000 5 -32.6412 2.00000 6 -32.5455 2.00000 7 -32.3283 2.00000 8 -32.3278 2.00000 9 -27.5095 2.00000 10 -27.5023 2.00000 11 -27.1021 2.00000 12 -27.0945 2.00000 13 -25.5618 2.00000 14 -25.5554 2.00000 15 -25.4565 2.00000 16 -25.4510 2.00000 17 -24.9963 2.00000 18 -24.9945 2.00000 19 -24.7863 2.00000 20 -24.7833 2.00000 21 -24.7523 2.00000 22 -24.7504 2.00000 23 -24.4951 2.00000 24 -24.4933 2.00000 25 -24.2345 2.00000 26 -24.0984 2.00000 27 -23.7408 2.00000 28 -23.7115 2.00000 29 -23.7012 2.00000 30 -23.6859 2.00000 31 -23.4028 2.00000 32 -23.3519 2.00000 33 -23.3400 2.00000 34 -23.3084 2.00000 35 -23.3042 2.00000 36 -23.2709 2.00000 37 -23.1985 2.00000 38 -23.1827 2.00000 39 -23.0899 2.00000 40 -23.0832 2.00000 41 -23.0230 2.00000 42 -22.9660 2.00000 43 -22.9070 2.00000 44 -22.8913 2.00000 45 -22.8464 2.00000 46 -22.7747 2.00000 47 -22.7697 2.00000 48 -22.7545 2.00000 49 -22.7481 2.00000 50 -22.4081 2.00000 51 -21.4882 2.00000 52 -21.4770 2.00000 53 -21.4057 2.00000 54 -21.4007 2.00000 55 -21.3618 2.00000 56 -21.3474 2.00000 57 -21.3262 2.00000 58 -21.3065 2.00000 59 -21.2729 2.00000 60 -21.2602 2.00000 61 -21.2428 2.00000 62 -21.2294 2.00000 63 -18.0088 2.00000 64 -17.8945 2.00000 65 -17.8257 2.00000 66 -17.7937 2.00000 67 -17.7784 2.00000 68 -17.6834 2.00000 69 -17.6696 2.00000 70 -17.3196 2.00000 71 -17.2473 2.00000 72 -17.1785 2.00000 73 -17.1563 2.00000 74 -16.8309 2.00000 75 -16.7853 2.00000 76 -16.7654 2.00000 77 -16.7396 2.00000 78 -16.7247 2.00000 79 -16.7161 2.00000 80 -16.6509 2.00000 81 -16.6493 2.00000 82 -16.5408 2.00000 83 -16.1678 2.00000 84 -16.1576 2.00000 85 -16.0814 2.00000 86 -16.0690 2.00000 87 -16.0461 2.00000 88 -16.0272 2.00000 89 -15.8901 2.00000 90 -15.8731 2.00000 91 -15.8517 2.00000 92 -15.8443 2.00000 93 -15.8320 2.00000 94 -15.8265 2.00000 95 -13.4735 2.00000 96 -13.3184 2.00000 97 -13.1962 2.00000 98 -13.1149 2.00000 99 -12.9990 2.00000 100 -12.8270 2.00000 101 -12.6510 2.00000 102 -12.5522 2.00000 103 -12.4022 2.00000 104 -12.3516 2.00000 105 -12.2289 2.00000 106 -12.2181 2.00000 107 -12.1850 2.00000 108 -12.0196 2.00000 109 -11.8530 2.00000 110 -11.8423 2.00000 111 -11.7327 2.00000 112 -11.6661 2.00000 113 -11.6580 2.00000 114 -11.6064 2.00000 115 -11.5440 2.00000 116 -11.3570 2.00000 117 -11.3235 2.00000 118 -11.1793 2.00000 119 -11.0916 2.00000 120 -11.0243 2.00000 121 -10.9641 2.00000 122 -10.9553 2.00000 123 -10.8903 2.00000 124 -10.8457 2.00000 125 -10.7575 2.00000 126 -10.7518 2.00000 127 -10.7031 2.00000 128 -10.6589 2.00000 129 -10.5928 2.00000 130 -10.5870 2.00000 131 -10.4969 2.00000 132 -10.4082 2.00000 133 -10.4058 2.00000 134 -10.2140 2.00000 135 -10.1744 2.00000 136 -10.0995 2.00000 137 -10.0850 2.00000 138 -10.0514 2.00000 139 -9.9590 2.00000 140 -9.9418 2.00000 141 -9.6969 2.00000 142 -9.6569 2.00000 143 -9.5315 2.00000 144 -9.4172 2.00000 145 -9.3685 2.00000 146 -9.3674 2.00000 147 -9.3443 2.00000 148 -9.2727 2.00000 149 -9.2360 2.00000 150 -8.9764 2.00000 151 -8.9656 2.00000 152 -8.9017 2.00000 153 -8.8877 2.00000 154 -8.6910 2.00000 155 -8.4035 2.00000 156 -8.3718 2.00000 157 -8.3484 2.00000 158 -8.3153 2.00000 159 -8.2191 2.00000 160 -8.1583 2.00000 161 -8.0452 2.00000 162 -8.0053 2.00000 163 -7.9643 2.00000 164 -7.8956 2.00000 165 -7.8898 2.00000 166 -7.8365 2.00000 167 -7.8050 2.00000 168 -7.7699 2.00000 169 -7.7364 2.00000 170 -7.6577 2.00000 171 -7.6553 2.00000 172 -7.5792 2.00000 173 -7.5039 2.00000 174 -7.4538 2.00000 175 -7.4466 2.00000 176 -7.3376 2.00000 177 -7.3285 2.00000 178 -7.2855 2.00000 179 -7.2828 2.00000 180 -7.2401 2.00000 181 -7.2208 2.00000 182 -7.2007 2.00000 183 -7.1759 2.00000 184 -7.1074 2.00000 185 -7.0758 2.00000 186 -7.0651 2.00000 187 -6.9979 2.00000 188 -6.9785 2.00000 189 -6.9288 2.00000 190 -6.9072 2.00000 191 -6.9007 2.00000 192 -6.8345 2.00000 193 -6.7607 2.00000 194 -6.7115 2.00000 195 -6.6936 2.00000 196 -6.6520 2.00000 197 -6.6187 2.00000 198 -6.5472 2.00000 199 -6.4437 2.00000 200 -6.4257 2.00000 201 -6.4250 2.00000 202 -6.3469 2.00000 203 -6.2416 2.00000 204 -6.2294 2.00000 205 -6.2063 2.00000 206 -6.1329 2.00000 207 -6.1210 2.00000 208 -6.0917 2.00000 209 -6.0815 2.00000 210 -6.0698 2.00000 211 -6.0515 2.00000 212 -6.0346 2.00000 213 -6.0275 2.00000 214 -6.0098 2.00000 215 -6.0095 2.00000 216 -5.9846 2.00000 217 -5.9603 2.00000 218 -5.9347 2.00000 219 -5.9258 2.00000 220 -5.8894 2.00000 221 -5.8851 2.00000 222 -5.8780 2.00000 223 -5.8279 2.00000 224 -5.8213 2.00000 225 -5.7928 2.00000 226 -5.7805 2.00000 227 -5.7712 2.00000 228 -5.7322 2.00000 229 -5.7116 2.00000 230 -5.6855 2.00000 231 -5.6563 2.00000 232 -5.6351 2.00000 233 -5.6333 2.00000 234 -5.5395 2.00000 235 -5.5132 2.00000 236 -5.4695 2.00000 237 -5.4037 2.00000 238 -5.3143 2.00000 239 -5.2878 2.00000 240 -5.2580 2.00000 241 -5.2090 2.00000 242 -5.1782 2.00000 243 -5.1530 2.00000 244 -5.1416 2.00000 245 -5.1349 2.00000 246 -5.0984 2.00000 247 -5.0917 2.00000 248 -5.0828 2.00000 249 -5.0593 2.00000 250 -5.0413 2.00000 251 -5.0190 2.00000 252 -5.0176 2.00000 253 -4.9912 2.00000 254 -4.9904 2.00000 255 -4.9658 2.00000 256 -4.9195 2.00000 257 -4.8826 2.00000 258 -4.8305 2.00000 259 -4.8107 2.00000 260 -4.7986 2.00000 261 -4.7901 2.00000 262 -4.7399 2.00000 263 -4.7350 2.00000 264 -4.7086 2.00000 265 -4.6832 2.00000 266 -4.5784 2.00000 267 -4.4689 2.00000 268 -4.3527 2.00000 269 -3.8953 2.00000 270 -3.7227 2.00000 271 -3.6128 2.00000 272 -3.4735 2.00000 273 -3.1360 2.00000 274 -3.0804 2.00000 275 -3.0792 2.00000 276 -3.0516 2.00000 277 -3.0296 2.00000 278 -2.9498 2.00000 279 -2.9202 2.00000 280 -2.9034 2.00000 281 -0.5665 0.00000 282 0.2166 0.00000 283 0.2546 0.00000 284 0.7004 0.00000 285 1.1243 0.00000 286 1.1724 0.00000 287 1.1969 0.00000 288 1.3556 0.00000 289 1.4594 0.00000 290 1.5532 0.00000 291 1.7184 0.00000 292 1.7552 0.00000 293 1.8138 0.00000 294 1.8512 0.00000 295 1.9691 0.00000 296 2.0390 0.00000 297 2.0831 0.00000 298 2.1785 0.00000 299 2.2318 0.00000 300 2.2478 0.00000 301 2.3413 0.00000 302 2.3805 0.00000 303 2.4344 0.00000 304 2.4699 0.00000 305 2.5734 0.00000 306 2.6366 0.00000 307 2.6951 0.00000 308 2.7769 0.00000 309 2.7911 0.00000 310 2.8030 0.00000 311 2.8512 0.00000 312 2.8655 0.00000 313 2.9004 0.00000 314 2.9633 0.00000 315 3.0490 0.00000 316 3.0518 0.00000 317 3.1351 0.00000 318 3.1612 0.00000 319 3.1744 0.00000 320 3.1941 0.00000 321 3.2847 0.00000 322 3.2849 0.00000 323 3.3350 0.00000 324 3.3751 0.00000 325 3.4197 0.00000 326 3.4227 0.00000 327 3.4959 0.00000 328 3.4977 0.00000 329 3.5534 0.00000 330 3.5575 0.00000 331 3.6140 0.00000 332 3.6633 0.00000 333 3.6666 0.00000 334 3.7148 0.00000 335 3.7258 0.00000 336 3.7466 0.00000 337 3.7840 0.00000 338 3.8168 0.00000 339 3.8712 0.00000 340 3.8893 0.00000 341 3.9268 0.00000 342 3.9304 0.00000 343 3.9878 0.00000 344 4.0132 0.00000 345 4.0227 0.00000 346 4.0469 0.00000 347 4.0522 0.00000 348 4.0863 0.00000 349 4.1171 0.00000 350 4.1279 0.00000 351 4.1776 0.00000 352 4.1803 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8064 2.00000 2 -33.3025 2.00000 3 -33.2220 2.00000 4 -33.2219 2.00000 5 -32.6412 2.00000 6 -32.5455 2.00000 7 -32.3283 2.00000 8 -32.3278 2.00000 9 -27.5094 2.00000 10 -27.5022 2.00000 11 -27.1023 2.00000 12 -27.0946 2.00000 13 -25.5610 2.00000 14 -25.5547 2.00000 15 -25.4573 2.00000 16 -25.4518 2.00000 17 -24.9964 2.00000 18 -24.9946 2.00000 19 -24.7863 2.00000 20 -24.7834 2.00000 21 -24.7523 2.00000 22 -24.7505 2.00000 23 -24.4947 2.00000 24 -24.4929 2.00000 25 -24.2345 2.00000 26 -24.0984 2.00000 27 -23.7399 2.00000 28 -23.7107 2.00000 29 -23.7037 2.00000 30 -23.6880 2.00000 31 -23.4022 2.00000 32 -23.3508 2.00000 33 -23.3377 2.00000 34 -23.3089 2.00000 35 -23.3031 2.00000 36 -23.2708 2.00000 37 -23.1987 2.00000 38 -23.1830 2.00000 39 -23.0875 2.00000 40 -23.0819 2.00000 41 -23.0230 2.00000 42 -22.9671 2.00000 43 -22.9096 2.00000 44 -22.8930 2.00000 45 -22.8463 2.00000 46 -22.7742 2.00000 47 -22.7690 2.00000 48 -22.7554 2.00000 49 -22.7490 2.00000 50 -22.4081 2.00000 51 -21.4851 2.00000 52 -21.4742 2.00000 53 -21.3930 2.00000 54 -21.3915 2.00000 55 -21.3653 2.00000 56 -21.3487 2.00000 57 -21.3372 2.00000 58 -21.3155 2.00000 59 -21.2745 2.00000 60 -21.2620 2.00000 61 -21.2427 2.00000 62 -21.2294 2.00000 63 -18.0122 2.00000 64 -17.8946 2.00000 65 -17.8259 2.00000 66 -17.7868 2.00000 67 -17.7787 2.00000 68 -17.6915 2.00000 69 -17.6784 2.00000 70 -17.3191 2.00000 71 -17.2470 2.00000 72 -17.1552 2.00000 73 -17.1471 2.00000 74 -16.8309 2.00000 75 -16.7850 2.00000 76 -16.7654 2.00000 77 -16.7389 2.00000 78 -16.7249 2.00000 79 -16.7177 2.00000 80 -16.6497 2.00000 81 -16.6487 2.00000 82 -16.5614 2.00000 83 -16.1668 2.00000 84 -16.1583 2.00000 85 -16.0815 2.00000 86 -16.0705 2.00000 87 -16.0468 2.00000 88 -16.0271 2.00000 89 -15.8893 2.00000 90 -15.8735 2.00000 91 -15.8516 2.00000 92 -15.8425 2.00000 93 -15.8327 2.00000 94 -15.8266 2.00000 95 -13.4241 2.00000 96 -13.2672 2.00000 97 -13.1870 2.00000 98 -13.1208 2.00000 99 -13.0578 2.00000 100 -12.9105 2.00000 101 -12.6474 2.00000 102 -12.5520 2.00000 103 -12.3991 2.00000 104 -12.3495 2.00000 105 -12.2302 2.00000 106 -12.2173 2.00000 107 -12.1848 2.00000 108 -12.0174 2.00000 109 -11.8768 2.00000 110 -11.8718 2.00000 111 -11.7524 2.00000 112 -11.6549 2.00000 113 -11.6247 2.00000 114 -11.5353 2.00000 115 -11.5277 2.00000 116 -11.3508 2.00000 117 -11.3312 2.00000 118 -11.2047 2.00000 119 -11.1009 2.00000 120 -11.0630 2.00000 121 -10.9304 2.00000 122 -10.9040 2.00000 123 -10.8948 2.00000 124 -10.8463 2.00000 125 -10.8029 2.00000 126 -10.8010 2.00000 127 -10.7439 2.00000 128 -10.6580 2.00000 129 -10.5811 2.00000 130 -10.5702 2.00000 131 -10.4405 2.00000 132 -10.4242 2.00000 133 -10.3793 2.00000 134 -10.1804 2.00000 135 -10.1680 2.00000 136 -10.0927 2.00000 137 -10.0912 2.00000 138 -10.0546 2.00000 139 -9.9721 2.00000 140 -9.9373 2.00000 141 -9.7159 2.00000 142 -9.6790 2.00000 143 -9.5424 2.00000 144 -9.4205 2.00000 145 -9.4074 2.00000 146 -9.3495 2.00000 147 -9.3081 2.00000 148 -9.2724 2.00000 149 -9.1236 2.00000 150 -9.0375 2.00000 151 -8.9703 2.00000 152 -8.9387 2.00000 153 -8.8864 2.00000 154 -8.6656 2.00000 155 -8.4524 2.00000 156 -8.4013 2.00000 157 -8.3733 2.00000 158 -8.2964 2.00000 159 -8.2131 2.00000 160 -8.1540 2.00000 161 -7.9904 2.00000 162 -7.9832 2.00000 163 -7.9559 2.00000 164 -7.9483 2.00000 165 -7.9151 2.00000 166 -7.8381 2.00000 167 -7.7703 2.00000 168 -7.7623 2.00000 169 -7.7296 2.00000 170 -7.6426 2.00000 171 -7.6337 2.00000 172 -7.5668 2.00000 173 -7.4987 2.00000 174 -7.4834 2.00000 175 -7.4732 2.00000 176 -7.4104 2.00000 177 -7.3927 2.00000 178 -7.2837 2.00000 179 -7.2303 2.00000 180 -7.2110 2.00000 181 -7.1740 2.00000 182 -7.1610 2.00000 183 -7.1213 2.00000 184 -7.0806 2.00000 185 -7.0628 2.00000 186 -7.0448 2.00000 187 -7.0230 2.00000 188 -6.9408 2.00000 189 -6.9390 2.00000 190 -6.8926 2.00000 191 -6.8908 2.00000 192 -6.8173 2.00000 193 -6.8172 2.00000 194 -6.7265 2.00000 195 -6.7203 2.00000 196 -6.6983 2.00000 197 -6.6634 2.00000 198 -6.5446 2.00000 199 -6.4541 2.00000 200 -6.4008 2.00000 201 -6.3485 2.00000 202 -6.3144 2.00000 203 -6.2774 2.00000 204 -6.2276 2.00000 205 -6.1967 2.00000 206 -6.1518 2.00000 207 -6.1140 2.00000 208 -6.0940 2.00000 209 -6.0607 2.00000 210 -6.0459 2.00000 211 -6.0383 2.00000 212 -6.0372 2.00000 213 -6.0261 2.00000 214 -6.0099 2.00000 215 -5.9946 2.00000 216 -5.9899 2.00000 217 -5.9753 2.00000 218 -5.9689 2.00000 219 -5.9408 2.00000 220 -5.9138 2.00000 221 -5.8745 2.00000 222 -5.8635 2.00000 223 -5.8554 2.00000 224 -5.8210 2.00000 225 -5.7955 2.00000 226 -5.7735 2.00000 227 -5.7703 2.00000 228 -5.7625 2.00000 229 -5.7283 2.00000 230 -5.6949 2.00000 231 -5.6783 2.00000 232 -5.6335 2.00000 233 -5.6086 2.00000 234 -5.5002 2.00000 235 -5.4817 2.00000 236 -5.4654 2.00000 237 -5.3904 2.00000 238 -5.3377 2.00000 239 -5.2790 2.00000 240 -5.2729 2.00000 241 -5.1861 2.00000 242 -5.1744 2.00000 243 -5.1706 2.00000 244 -5.1559 2.00000 245 -5.1539 2.00000 246 -5.1151 2.00000 247 -5.1145 2.00000 248 -5.1017 2.00000 249 -5.0815 2.00000 250 -5.0509 2.00000 251 -5.0420 2.00000 252 -5.0151 2.00000 253 -5.0090 2.00000 254 -4.9630 2.00000 255 -4.9125 2.00000 256 -4.9083 2.00000 257 -4.8891 2.00000 258 -4.8780 2.00000 259 -4.8207 2.00000 260 -4.8095 2.00000 261 -4.7885 2.00000 262 -4.7511 2.00000 263 -4.7396 2.00000 264 -4.7086 2.00000 265 -4.6916 2.00000 266 -4.5761 2.00000 267 -4.4684 2.00000 268 -4.3552 2.00000 269 -3.8410 2.00000 270 -3.6752 2.00000 271 -3.6599 2.00000 272 -3.5211 2.00000 273 -3.1391 2.00000 274 -3.0855 2.00000 275 -3.0768 2.00000 276 -3.0573 2.00000 277 -3.0051 2.00000 278 -2.9373 2.00000 279 -2.9360 2.00000 280 -2.9161 2.00000 281 -0.0747 0.00000 282 -0.0421 0.00000 283 0.5435 0.00000 284 0.7158 0.00000 285 0.7434 0.00000 286 0.8993 0.00000 287 0.9350 0.00000 288 1.2238 0.00000 289 1.6080 0.00000 290 1.7091 0.00000 291 1.7191 0.00000 292 1.7725 0.00000 293 1.8600 0.00000 294 1.8848 0.00000 295 1.9642 0.00000 296 2.0767 0.00000 297 2.1140 0.00000 298 2.1438 0.00000 299 2.2223 0.00000 300 2.3457 0.00000 301 2.3737 0.00000 302 2.4191 0.00000 303 2.5085 0.00000 304 2.5445 0.00000 305 2.5884 0.00000 306 2.6368 0.00000 307 2.6833 0.00000 308 2.6842 0.00000 309 2.7657 0.00000 310 2.7918 0.00000 311 2.8283 0.00000 312 2.8916 0.00000 313 2.9132 0.00000 314 2.9921 0.00000 315 3.0280 0.00000 316 3.0882 0.00000 317 3.1628 0.00000 318 3.1683 0.00000 319 3.2153 0.00000 320 3.2199 0.00000 321 3.2387 0.00000 322 3.2632 0.00000 323 3.2677 0.00000 324 3.3516 0.00000 325 3.3791 0.00000 326 3.4147 0.00000 327 3.4459 0.00000 328 3.4698 0.00000 329 3.5331 0.00000 330 3.5714 0.00000 331 3.6037 0.00000 332 3.6467 0.00000 333 3.6691 0.00000 334 3.7248 0.00000 335 3.7442 0.00000 336 3.7532 0.00000 337 3.7711 0.00000 338 3.8010 0.00000 339 3.8033 0.00000 340 3.8073 0.00000 341 3.8682 0.00000 342 3.8926 0.00000 343 3.9056 0.00000 344 3.9264 0.00000 345 3.9670 0.00000 346 4.0448 0.00000 347 4.0540 0.00000 348 4.0813 0.00000 349 4.1089 0.00000 350 4.1169 0.00000 351 4.1587 0.00000 352 4.1660 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.096 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.096 -1.335 0.000 0.003 -0.002 0.000 0.003 -0.002 0.000 0.000 -18.264 -0.000 0.000 -17.964 -0.000 0.000 0.001 0.003 -0.000 -18.269 0.007 -0.000 -17.969 0.007 -0.001 -0.002 0.000 0.007 -18.261 0.000 0.007 -17.962 0.000 0.000 -17.964 -0.000 0.000 -17.663 -0.000 0.000 0.001 0.003 -0.000 -17.969 0.007 -0.000 -17.667 0.006 -0.001 -0.002 0.000 0.007 -17.962 0.000 0.006 -17.660 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.000 -0.000 0.002 0.000 0.000 0.002 0.000 0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.006 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.021 0.000 -0.047 0.022 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.197 0.000 -0.226 0.093 0.000 0.192 -0.079 0.000 0.000 -0.008 0.007 0.000 0.000 0.000 3.149 0.000 0.000 -1.137 0.000 0.000 0.057 -0.037 0.000 0.000 0.000 0.047 -0.226 0.000 2.635 0.362 0.000 -0.686 -0.290 0.000 0.000 -0.041 0.007 0.007 -0.021 0.093 0.000 0.362 3.154 0.000 -0.290 -1.125 0.000 0.000 -0.014 -0.025 -0.026 0.000 0.000 -1.137 0.000 0.000 1.137 0.000 0.000 -0.049 0.030 0.000 0.000 0.000 -0.047 0.192 0.000 -0.686 -0.290 0.000 0.745 0.221 0.000 0.000 0.033 -0.005 -0.006 0.022 -0.079 0.000 -0.290 -1.125 0.000 0.221 1.106 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.057 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.037 0.000 0.000 0.030 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.041 -0.014 0.000 0.033 0.012 0.000 0.000 0.005 -0.001 -0.000 -0.004 0.007 0.000 0.007 -0.025 0.000 -0.005 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.000 0.000 0.007 -0.026 0.000 -0.006 0.025 0.000 0.000 -0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130499 Edisp (eV): -9.53244 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127539.44103126811.55931************ 0.00000 0.00000 707.31766 Hartree136538.87950136504.63780************ -0.00000 -0.00000 440.70168 E(xc) -2505.49831 -2509.36573 -2506.54724 -0.00000 0.00000 2.13523 Local ************************254929.24422 0.00000 0.00000 -1099.43347 n-local -682.90864 -691.74660 -680.59305 0.00000 -0.00000 -2.79392 augment 154.26239 169.98297 156.09623 -0.00000 -0.00000 -2.57849 Kinetic 10153.41247 10373.79840 10180.65192 -0.00000 -0.00000 -45.87441 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.68864 -11.22593 -8.36512 -0.00000 -0.00000 0.42280 ------------------------------------------------------------------------------------- Total -5.56147 -6.14400 -3.76711 0.00000 0.00000 -0.10292 in kB -2.31196 -2.55412 -1.56602 0.00000 0.00000 -0.04279 external pressure = -2.14 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.608E+02 -.105E-11 0.133E+04 0.603E+02 0.330E-11 -.133E+04 0.596E+00 0.000E+00 -.135E+01 -.284E-02 0.237E-11 0.375E-02 -.494E+02 0.194E-11 0.872E+03 0.489E+02 0.324E-12 -.868E+03 0.480E+00 0.000E+00 -.321E+01 0.438E-02 -.356E-12 0.158E-02 0.875E+02 -.651E+02 0.673E+03 -.877E+02 0.647E+02 -.670E+03 0.127E+00 0.377E+00 -.244E+01 0.398E-03 -.135E-02 -.639E-03 0.875E+02 0.651E+02 0.673E+03 -.877E+02 -.647E+02 -.670E+03 0.127E+00 -.377E+00 -.244E+01 0.398E-03 0.135E-02 -.639E-03 -.851E+02 0.111E-11 0.773E+03 0.847E+02 0.877E-12 -.773E+03 0.349E+00 0.000E+00 -.612E+00 0.798E-03 0.232E-11 0.180E-02 -.594E+02 0.365E-11 0.135E+04 0.581E+02 0.195E-11 -.134E+04 0.129E+01 0.000E+00 -.253E+01 0.183E-02 -.230E-12 -.556E-03 -.511E+01 -.460E+02 0.135E+04 0.624E+01 0.464E+02 -.135E+04 -.104E+01 -.415E+00 -.306E+01 0.231E-02 -.960E-03 -.697E-05 -.511E+01 0.460E+02 0.135E+04 0.624E+01 -.464E+02 -.135E+04 -.104E+01 0.415E+00 -.306E+01 0.231E-02 0.960E-03 -.697E-05 -.545E+01 0.212E+02 0.231E+03 0.514E+01 -.206E+02 -.230E+03 0.335E+00 -.649E+00 -.109E+01 -.683E-03 0.176E-03 0.635E-03 -.545E+01 -.212E+02 0.231E+03 0.514E+01 0.206E+02 -.230E+03 0.335E+00 0.649E+00 -.109E+01 -.683E-03 -.176E-03 0.635E-03 -.135E+02 0.649E+01 -.130E+03 0.135E+02 -.589E+01 0.132E+03 0.660E-01 -.596E+00 -.192E+01 -.243E-03 -.315E-03 0.854E-03 -.135E+02 -.649E+01 -.130E+03 0.135E+02 0.589E+01 0.132E+03 0.660E-01 0.596E+00 -.192E+01 -.243E-03 0.315E-03 0.854E-03 0.107E+02 -.152E-12 -.153E+03 -.110E+02 0.498E-13 0.155E+03 0.315E+00 0.000E+00 -.149E+01 0.283E-03 -.272E-12 0.132E-03 0.514E+01 -.140E-11 -.137E+03 -.485E+01 -.476E-13 0.138E+03 -.301E+00 0.000E+00 -.126E+01 -.503E-03 0.195E-12 0.135E-02 -.616E+00 0.183E+02 -.152E+03 0.335E+00 -.182E+02 0.154E+03 0.278E+00 -.604E-01 -.186E+01 0.487E-03 -.254E-03 0.281E-03 -.616E+00 -.183E+02 -.152E+03 0.335E+00 0.182E+02 0.154E+03 0.278E+00 0.604E-01 -.186E+01 0.487E-03 0.254E-03 0.281E-03 0.560E+01 0.268E+02 0.783E+02 -.582E+01 -.288E+02 -.743E+02 0.251E+00 0.202E+01 -.412E+01 0.855E-03 -.951E-03 0.145E-02 0.560E+01 -.268E+02 0.783E+02 -.582E+01 0.288E+02 -.743E+02 0.251E+00 -.202E+01 -.412E+01 0.855E-03 0.951E-03 0.145E-02 -.174E+01 0.128E+02 0.108E+03 0.310E+01 -.134E+02 -.107E+03 -.136E+01 0.580E+00 -.542E+00 0.186E-02 0.255E-02 0.335E-02 -.174E+01 -.128E+02 0.108E+03 0.310E+01 0.134E+02 -.107E+03 -.136E+01 -.580E+00 -.542E+00 0.186E-02 -.255E-02 0.335E-02 0.219E+02 0.428E+02 -.859E+03 -.202E+02 -.434E+02 0.866E+03 -.176E+01 0.522E+00 -.687E+01 0.246E-02 -.321E-02 -.574E-03 0.219E+02 -.428E+02 -.859E+03 -.202E+02 0.434E+02 0.866E+03 -.176E+01 -.522E+00 -.687E+01 0.246E-02 0.321E-02 -.574E-03 -.699E+01 0.153E+02 -.846E+03 0.780E+01 -.140E+02 0.854E+03 -.840E+00 -.132E+01 -.772E+01 -.397E-02 -.205E-02 0.651E-02 -.699E+01 -.153E+02 -.846E+03 0.780E+01 0.140E+02 0.854E+03 -.840E+00 0.132E+01 -.772E+01 -.397E-02 0.205E-02 0.651E-02 0.128E+02 -.602E-11 0.864E+03 -.126E+02 -.521E-12 -.865E+03 -.169E+00 0.000E+00 0.112E+00 -.248E-02 -.102E-11 0.324E-02 -.665E+02 -.871E-12 0.287E+03 0.666E+02 -.289E-12 -.286E+03 -.160E+00 0.000E+00 -.797E+00 -.155E-02 0.137E-11 0.146E-02 -.481E+02 -.545E+02 0.622E+03 0.485E+02 0.548E+02 -.621E+03 -.336E+00 -.243E+00 -.695E+00 0.306E-02 0.513E-03 0.932E-03 -.481E+02 0.545E+02 0.622E+03 0.485E+02 -.548E+02 -.621E+03 -.336E+00 0.243E+00 -.695E+00 0.306E-02 -.513E-03 0.932E-03 0.130E+02 -.114E-11 0.100E+04 -.125E+02 0.196E-11 -.100E+04 -.600E+00 0.000E+00 0.552E+00 -.102E-02 0.237E-11 -.948E-03 0.275E+02 -.116E-11 0.110E+04 -.280E+02 0.102E-11 -.110E+04 0.556E+00 0.000E+00 0.621E+00 0.519E-03 0.112E-11 -.108E-02 0.480E+02 -.342E+02 0.110E+04 -.485E+02 0.346E+02 -.110E+04 0.525E+00 -.388E+00 0.103E+01 0.900E-04 -.204E-02 0.288E-02 0.480E+02 0.342E+02 0.110E+04 -.485E+02 -.346E+02 -.110E+04 0.525E+00 0.388E+00 0.103E+01 0.900E-04 0.204E-02 0.288E-02 -.140E+03 -.142E+03 -.143E+03 0.166E+03 0.171E+03 0.161E+03 -.257E+02 -.289E+02 -.182E+02 -.769E-02 0.874E-02 -.287E-02 -.140E+03 0.142E+03 -.143E+03 0.166E+03 -.171E+03 0.161E+03 -.257E+02 0.289E+02 -.182E+02 -.769E-02 -.874E-02 -.287E-02 -.128E+03 0.246E+03 -.287E+02 0.155E+03 -.282E+03 0.345E+02 -.270E+02 0.359E+02 -.581E+01 -.614E-02 0.246E-02 -.173E-02 -.128E+03 -.246E+03 -.287E+02 0.155E+03 0.282E+03 0.345E+02 -.270E+02 -.359E+02 -.581E+01 -.614E-02 -.246E-02 -.173E-02 0.235E+03 0.625E+02 -.131E+03 -.278E+03 -.691E+02 0.147E+03 0.425E+02 0.655E+01 -.160E+02 0.256E-02 0.256E-02 0.160E-02 0.235E+03 -.625E+02 -.131E+03 -.278E+03 0.691E+02 0.147E+03 0.425E+02 -.655E+01 -.160E+02 0.256E-02 -.256E-02 0.160E-02 -.901E+02 -.199E+03 -.858E+02 0.104E+03 0.237E+03 0.974E+02 -.141E+02 -.381E+02 -.117E+02 0.324E-02 0.250E-02 0.268E-02 -.901E+02 0.199E+03 -.858E+02 0.104E+03 -.237E+03 0.974E+02 -.141E+02 0.381E+02 -.117E+02 0.324E-02 -.250E-02 0.268E-02 -.608E+02 0.215E+03 -.638E+02 0.686E+02 -.255E+03 0.754E+02 -.778E+01 0.399E+02 -.116E+02 0.109E-01 -.134E-02 0.822E-02 -.608E+02 -.215E+03 -.638E+02 0.686E+02 0.255E+03 0.754E+02 -.778E+01 -.399E+02 -.116E+02 0.109E-01 0.134E-02 0.822E-02 0.202E+03 -.344E+02 0.106E+02 -.239E+03 0.461E+02 -.355E+01 0.374E+02 -.117E+02 -.712E+01 -.686E-02 0.102E-02 0.128E-01 0.202E+03 0.344E+02 0.106E+02 -.239E+03 -.461E+02 -.355E+01 0.374E+02 0.117E+02 -.712E+01 -.686E-02 -.102E-02 0.128E-01 0.154E+02 -.197E+02 0.611E+03 -.207E+02 0.302E+02 -.644E+03 0.526E+01 -.105E+02 0.329E+02 0.492E-03 -.329E-02 -.346E-02 0.154E+02 0.197E+02 0.611E+03 -.207E+02 -.302E+02 -.644E+03 0.526E+01 0.105E+02 0.329E+02 0.492E-03 0.329E-02 -.346E-02 -.674E+02 0.180E+02 0.653E+03 0.753E+02 -.170E+02 -.694E+03 -.791E+01 -.104E+01 0.412E+02 0.803E-02 0.130E-02 0.313E-02 -.674E+02 -.180E+02 0.653E+03 0.753E+02 0.170E+02 -.694E+03 -.791E+01 0.104E+01 0.412E+02 0.803E-02 -.130E-02 0.313E-02 0.130E+03 0.137E-11 -.166E+03 -.942E+02 -.138E-12 0.182E+03 -.361E+02 0.000E+00 -.159E+02 0.159E-02 0.151E-12 -.213E-02 -.370E+02 0.448E+02 0.627E+03 0.591E+02 -.271E+02 -.632E+03 -.221E+02 -.177E+02 0.550E+01 -.812E-02 0.522E-02 0.897E-02 -.370E+02 -.448E+02 0.627E+03 0.591E+02 0.271E+02 -.632E+03 -.221E+02 0.177E+02 0.550E+01 -.812E-02 -.522E-02 0.897E-02 -.187E+03 -.113E+03 -.222E+03 0.209E+03 0.110E+03 0.259E+03 -.220E+02 0.261E+01 -.368E+02 -.698E-03 -.817E-02 -.102E-02 -.187E+03 0.113E+03 -.222E+03 0.209E+03 -.110E+03 0.259E+03 -.220E+02 -.261E+01 -.368E+02 -.698E-03 0.817E-02 -.102E-02 -.226E+02 0.156E+03 -.304E+03 -.566E+01 -.148E+03 0.329E+03 0.283E+02 -.800E+01 -.256E+02 -.478E-02 0.841E-03 -.778E-02 -.226E+02 -.156E+03 -.304E+03 -.566E+01 0.148E+03 0.329E+03 0.283E+02 0.800E+01 -.256E+02 -.478E-02 -.841E-03 -.778E-02 0.480E+02 0.672E+02 0.541E+03 -.579E+02 -.424E+02 -.557E+03 0.994E+01 -.248E+02 0.159E+02 -.165E-02 0.350E-03 0.559E-02 0.480E+02 -.672E+02 0.541E+03 -.579E+02 0.424E+02 -.557E+03 0.994E+01 0.248E+02 0.159E+02 -.165E-02 -.350E-03 0.559E-02 0.729E+02 -.250E+03 -.648E+03 -.832E+02 0.284E+03 0.636E+03 0.103E+02 -.346E+02 0.117E+02 -.828E-02 -.420E-02 0.125E-01 0.729E+02 0.250E+03 -.648E+03 -.832E+02 -.284E+03 0.636E+03 0.103E+02 0.346E+02 0.117E+02 -.828E-02 0.420E-02 0.125E-01 0.133E+03 0.288E+03 -.749E+03 -.149E+03 -.321E+03 0.743E+03 0.162E+02 0.335E+02 0.617E+01 0.334E-02 -.461E-02 0.631E-02 0.133E+03 -.288E+03 -.749E+03 -.149E+03 0.321E+03 0.743E+03 0.162E+02 -.335E+02 0.617E+01 0.334E-02 0.461E-02 0.631E-02 -.261E+03 0.210E+02 -.653E+03 0.298E+03 -.159E+02 0.639E+03 -.362E+02 -.511E+01 0.135E+02 0.286E-02 -.879E-03 -.243E-02 -.261E+03 -.210E+02 -.653E+03 0.298E+03 0.159E+02 0.639E+03 -.362E+02 0.511E+01 0.135E+02 0.286E-02 0.879E-03 -.243E-02 0.184E+03 -.197E+03 -.724E+03 -.205E+03 0.225E+03 0.716E+03 0.209E+02 -.278E+02 0.821E+01 0.128E-02 0.562E-02 -.437E-02 0.184E+03 0.197E+03 -.724E+03 -.205E+03 -.225E+03 0.716E+03 0.209E+02 0.278E+02 0.821E+01 0.128E-02 -.562E-02 -.437E-02 0.134E+03 0.221E+03 -.661E+03 -.151E+03 -.247E+03 0.650E+03 0.170E+02 0.264E+02 0.110E+02 -.531E-02 0.543E-03 0.521E-02 0.134E+03 -.221E+03 -.661E+03 -.151E+03 0.247E+03 0.650E+03 0.170E+02 -.264E+02 0.110E+02 -.531E-02 -.543E-03 0.521E-02 -.280E+03 0.541E+02 -.748E+03 0.320E+03 -.616E+02 0.743E+03 -.400E+02 0.747E+01 0.513E+01 -.749E-02 -.356E-02 0.777E-02 -.280E+03 -.541E+02 -.748E+03 0.320E+03 0.616E+02 0.743E+03 -.400E+02 -.747E+01 0.513E+01 -.749E-02 0.356E-02 0.777E-02 -.615E+00 0.479E+02 -.125E+04 0.525E+01 -.468E+02 0.131E+04 -.465E+01 -.110E+01 -.531E+02 0.118E-02 -.111E-01 -.123E-01 -.615E+00 -.479E+02 -.125E+04 0.525E+01 0.468E+02 0.131E+04 -.465E+01 0.110E+01 -.531E+02 0.118E-02 0.111E-01 -.123E-01 0.329E+02 0.203E+02 -.125E+04 -.401E+02 -.212E+02 0.130E+04 0.722E+01 0.872E+00 -.536E+02 -.211E-02 -.538E-02 0.121E-01 0.329E+02 -.203E+02 -.125E+04 -.401E+02 0.212E+02 0.130E+04 0.722E+01 -.872E+00 -.536E+02 -.211E-02 0.538E-02 0.121E-01 -.129E+03 0.125E-11 -.598E+03 0.976E+02 -.106E-12 0.579E+03 0.312E+02 0.000E+00 0.185E+02 -.669E-02 0.181E-11 0.170E-01 0.139E+03 -.255E-11 -.260E+03 -.104E+03 0.252E-12 0.269E+03 -.354E+02 0.000E+00 -.861E+01 0.249E-02 -.143E-12 0.112E-02 -.144E+03 -.289E-11 -.570E+03 0.114E+03 0.106E-12 0.559E+03 0.306E+02 0.000E+00 0.106E+02 0.176E-02 -.132E-11 -.120E-02 -.219E+01 -.656E+02 0.901E+03 -.600E+01 0.980E+02 -.907E+03 0.822E+01 -.324E+02 0.569E+01 0.177E-02 -.224E-02 0.832E-03 -.219E+01 0.656E+02 0.901E+03 -.600E+01 -.980E+02 -.907E+03 0.822E+01 0.324E+02 0.569E+01 0.177E-02 0.224E-02 0.832E-03 0.124E+03 -.128E+03 -.572E+03 -.124E+03 0.127E+03 0.534E+03 -.624E+00 0.814E+00 0.383E+02 -.836E-03 0.319E-02 0.469E-02 0.124E+03 0.128E+03 -.572E+03 -.124E+03 -.127E+03 0.534E+03 -.624E+00 -.814E+00 0.383E+02 -.836E-03 -.319E-02 0.469E-02 0.101E+03 0.168E+03 -.540E+03 -.108E+03 -.169E+03 0.505E+03 0.725E+01 0.123E+01 0.355E+02 -.107E-02 -.955E-03 -.347E-02 0.101E+03 -.168E+03 -.540E+03 -.108E+03 0.169E+03 0.505E+03 0.725E+01 -.123E+01 0.355E+02 -.107E-02 0.955E-03 -.347E-02 0.139E+02 0.490E+01 0.865E+03 0.711E+01 0.486E+01 -.841E+03 -.211E+02 -.975E+01 -.238E+02 0.160E-02 -.212E-02 -.118E-03 0.139E+02 -.490E+01 0.865E+03 0.711E+01 -.486E+01 -.841E+03 -.211E+02 0.975E+01 -.238E+02 0.160E-02 0.212E-02 -.118E-03 0.620E+02 0.226E-12 0.276E+03 -.390E+02 0.769E-12 -.244E+03 -.230E+02 0.000E+00 -.322E+02 0.702E-02 0.351E-11 -.223E-02 -.134E+03 -.423E-13 -.944E+03 0.137E+03 0.488E-13 0.904E+03 -.373E+01 0.000E+00 0.399E+02 0.279E-01 -.135E-11 -.778E-02 0.409E+02 -.336E-13 0.883E+02 -.427E+02 -.452E-13 -.966E+02 0.172E+01 0.000E+00 0.831E+01 -.951E-04 -.363E-13 0.454E-03 0.905E+02 0.876E-13 -.904E+02 -.977E+02 -.236E-13 0.949E+02 0.714E+01 0.000E+00 -.457E+01 -.169E-03 0.498E-13 0.194E-03 0.533E+02 0.101E+02 0.150E+03 -.590E+02 -.103E+02 -.153E+03 0.575E+01 0.175E+00 0.377E+01 -.419E-03 0.326E-03 0.639E-03 0.533E+02 -.101E+02 0.150E+03 -.590E+02 0.103E+02 -.153E+03 0.575E+01 -.175E+00 0.377E+01 -.419E-03 -.326E-03 0.639E-03 -.144E+01 0.533E+02 0.308E+02 0.126E+01 -.585E+02 -.256E+02 0.155E+00 0.525E+01 -.517E+01 -.535E-03 0.247E-03 0.671E-03 -.144E+01 -.533E+02 0.308E+02 0.126E+01 0.585E+02 -.256E+02 0.155E+00 -.525E+01 -.517E+01 -.535E-03 -.247E-03 0.671E-03 -.427E+02 -.737E+01 0.730E+02 0.455E+02 0.578E+01 -.805E+02 -.285E+01 0.163E+01 0.755E+01 -.244E-05 -.408E-03 0.336E-03 -.427E+02 0.737E+01 0.730E+02 0.455E+02 -.578E+01 -.805E+02 -.285E+01 -.163E+01 0.755E+01 -.244E-05 0.408E-03 0.336E-03 0.201E+02 -.444E+02 -.177E+02 -.271E+02 0.478E+02 0.171E+02 0.705E+01 -.337E+01 0.560E+00 -.458E-03 -.327E-03 0.213E-03 0.201E+02 0.444E+02 -.177E+02 -.271E+02 -.478E+02 0.171E+02 0.705E+01 0.337E+01 0.560E+00 -.458E-03 0.327E-03 0.213E-03 -.646E+02 0.269E+02 -.647E+02 0.724E+02 -.259E+02 0.665E+02 -.783E+01 -.105E+01 -.174E+01 0.532E-03 0.140E-04 -.143E-03 -.646E+02 -.269E+02 -.647E+02 0.724E+02 0.259E+02 0.665E+02 -.783E+01 0.105E+01 -.174E+01 0.532E-03 -.140E-04 -.143E-03 -.403E+01 0.522E+02 0.522E+02 0.321E+01 -.561E+02 -.595E+02 0.870E+00 0.390E+01 0.724E+01 -.260E-03 0.162E-03 -.710E-04 -.403E+01 -.522E+02 0.522E+02 0.321E+01 0.561E+02 -.595E+02 0.870E+00 -.390E+01 0.724E+01 -.260E-03 -.162E-03 -.710E-04 0.895E+01 0.883E+02 0.979E+02 -.904E+01 -.962E+02 -.992E+02 0.110E+00 0.785E+01 0.133E+01 -.322E-03 -.220E-03 0.497E-03 0.895E+01 -.883E+02 0.979E+02 -.904E+01 0.962E+02 -.992E+02 0.110E+00 -.785E+01 0.133E+01 -.322E-03 0.220E-03 0.497E-03 -.150E+02 0.280E+01 0.140E+02 0.184E+02 -.165E+01 -.799E+01 -.346E+01 -.119E+01 -.597E+01 -.508E-03 -.746E-05 0.530E-03 -.150E+02 -.280E+01 0.140E+02 0.184E+02 0.165E+01 -.799E+01 -.346E+01 0.119E+01 -.597E+01 -.508E-03 0.746E-05 0.530E-03 -.349E+02 0.177E-14 -.219E+03 0.357E+02 -.124E-13 0.228E+03 -.750E+00 0.000E+00 -.851E+01 -.581E-03 0.260E-12 0.107E-02 -.947E+02 0.394E-13 -.573E+02 0.102E+03 -.240E-13 0.538E+02 -.779E+01 0.000E+00 0.352E+01 0.669E-03 0.584E-13 0.832E-03 0.439E+02 -.832E-13 0.533E+02 -.467E+02 0.639E-13 -.610E+02 0.271E+01 0.000E+00 0.765E+01 0.199E-03 0.977E-13 0.438E-04 -.390E+02 -.386E-12 -.180E+03 0.401E+02 0.756E-14 0.187E+03 -.961E+00 0.000E+00 -.698E+01 0.676E-03 -.207E-12 -.286E-03 0.934E+02 0.545E-12 -.115E+03 -.100E+03 0.315E-13 0.120E+03 0.667E+01 0.000E+00 -.522E+01 0.284E-03 -.234E-12 0.756E-04 -.105E+03 -.124E-12 -.532E+02 0.113E+03 0.247E-13 0.496E+02 -.766E+01 0.000E+00 0.367E+01 -.389E-03 -.175E-12 0.290E-03 -.506E+02 0.218E+02 0.968E+02 0.557E+02 -.242E+02 -.930E+02 -.507E+01 0.234E+01 -.379E+01 0.446E-04 -.136E-03 -.498E-04 -.506E+02 -.218E+02 0.968E+02 0.557E+02 0.242E+02 -.930E+02 -.507E+01 -.234E+01 -.379E+01 0.446E-04 0.136E-03 -.498E-04 0.197E+02 0.490E+02 0.193E+03 -.218E+02 -.551E+02 -.197E+03 0.209E+01 0.610E+01 0.398E+01 0.146E-04 -.150E-03 -.530E-04 0.197E+02 -.490E+02 0.193E+03 -.218E+02 0.551E+02 -.197E+03 0.209E+01 -.610E+01 0.398E+01 0.146E-04 0.150E-03 -.530E-04 0.629E+02 -.187E+02 -.166E+03 -.696E+02 0.169E+02 0.171E+03 0.666E+01 0.186E+01 -.441E+01 -.296E-03 0.116E-03 0.668E-03 0.629E+02 0.187E+02 -.166E+03 -.696E+02 -.169E+02 0.171E+03 0.666E+01 -.186E+01 -.441E+01 -.296E-03 -.116E-03 0.668E-03 -.952E+01 -.459E+02 -.162E+03 0.153E+02 0.493E+02 0.166E+03 -.576E+01 -.336E+01 -.382E+01 0.163E-03 0.213E-03 0.219E-03 -.952E+01 0.459E+02 -.162E+03 0.153E+02 -.493E+02 0.166E+03 -.576E+01 0.336E+01 -.382E+01 0.163E-03 -.213E-03 0.219E-03 0.449E+02 0.160E+02 -.188E+03 -.495E+02 -.134E+02 0.195E+03 0.462E+01 -.265E+01 -.619E+01 0.868E-04 -.116E-03 -.117E-03 0.449E+02 -.160E+02 -.188E+03 -.495E+02 0.134E+02 0.195E+03 0.462E+01 0.265E+01 -.619E+01 0.868E-04 0.116E-03 -.117E-03 -.115E+02 0.501E+02 -.134E+03 0.171E+02 -.533E+02 0.136E+03 -.560E+01 0.317E+01 -.225E+01 0.233E-05 -.100E-04 0.319E-03 -.115E+02 -.501E+02 -.134E+03 0.171E+02 0.533E+02 0.136E+03 -.560E+01 -.317E+01 -.225E+01 0.233E-05 0.100E-04 0.319E-03 0.177E+02 0.694E+02 0.167E+03 -.190E+02 -.770E+02 -.169E+03 0.128E+01 0.756E+01 0.166E+01 0.722E-05 -.946E-05 0.306E-04 0.177E+02 -.694E+02 0.167E+03 -.190E+02 0.770E+02 -.169E+03 0.128E+01 -.756E+01 0.166E+01 0.722E-05 0.946E-05 0.306E-04 0.457E+02 -.371E+02 0.198E+03 -.502E+02 0.420E+02 -.202E+03 0.442E+01 -.488E+01 0.436E+01 -.817E-04 -.514E-04 -.108E-04 0.457E+02 0.371E+02 0.198E+03 -.502E+02 -.420E+02 -.202E+03 0.442E+01 0.488E+01 0.436E+01 -.817E-04 0.514E-04 -.108E-04 -.169E+02 -.285E-12 0.146E+03 0.196E+02 0.181E-12 -.153E+03 -.277E+01 0.000E+00 0.678E+01 0.185E-03 0.703E-12 0.204E-03 0.634E+02 -.581E-12 -.207E+03 -.708E+02 0.571E-14 0.211E+03 0.747E+01 0.000E+00 -.403E+01 0.845E-03 -.162E-12 0.363E-03 0.849E+02 0.733E-12 0.525E+02 -.931E+02 0.128E-12 -.531E+02 0.821E+01 0.000E+00 0.572E+00 0.234E-04 0.448E-12 -.199E-03 -.816E+02 0.797E-13 -.208E+03 0.880E+02 0.605E-14 0.214E+03 -.644E+01 0.000E+00 -.555E+01 0.146E-02 -.160E-12 -.112E-02 ----------------------------------------------------------------------------------------------- 0.663E+02 -.305E-10 0.131E+03 0.526E-12 -.982E-13 -.347E-11 -.664E+02 0.000E+00 -.131E+03 -.182E-02 0.193E-10 0.162E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.93798 8.02780 1.57453 0.006495 0.000000 -0.013323 4.45633 8.02780 4.09259 -0.002695 0.000000 -0.005085 5.59086 13.19426 4.55621 0.000025 0.004543 -0.001018 5.59086 2.86134 4.55621 0.000025 -0.004543 -0.001018 0.02970 0.00000 4.20512 -0.001056 0.000000 0.001142 3.41995 0.00000 1.34003 -0.004943 0.000000 0.002844 2.87551 4.95527 2.18468 -0.005198 -0.003430 0.000812 2.87551 11.10033 2.18468 -0.005198 0.003430 0.000812 8.87846 12.18374 3.26297 0.008721 -0.011062 -0.000762 8.87846 3.87186 3.26297 0.008721 0.011062 -0.000762 1.39452 12.18665 7.97557 0.009178 0.004548 0.007478 1.39452 3.86895 7.97557 0.009178 -0.004548 0.007478 8.39547 0.00000 8.23504 0.006615 0.000000 -0.002594 3.46598 8.02780 7.98535 -0.010558 0.000000 -0.009914 6.15550 11.80608 8.21254 0.009682 -0.001151 0.001767 6.15550 4.24952 8.21254 0.009682 0.001151 0.001767 8.52716 13.35592 6.15706 0.017875 0.006594 0.000772 8.52716 2.69968 6.15706 0.017875 -0.006594 0.000772 3.78778 10.75439 5.94730 -0.007138 -0.005593 0.022251 3.78778 5.30121 5.94730 -0.007138 0.005593 0.022251 8.52523 13.27947 9.89988 -0.006695 0.001142 0.019844 8.52523 2.77613 9.89988 -0.006695 -0.001142 0.019844 3.56266 10.76140 9.81809 -0.007995 0.017151 -0.007510 3.56266 5.29420 9.81809 -0.007995 -0.017151 -0.007510 1.37760 8.02780 2.79591 -0.000849 0.000000 -0.010457 7.54476 8.02780 4.89857 0.005234 0.000000 -0.004101 2.77126 14.11995 3.69272 -0.002707 -0.001768 -0.002473 2.77126 1.93565 3.69272 -0.002707 0.001768 -0.002473 6.45435 0.00000 1.99259 0.003670 0.000000 -0.006350 0.41659 0.00000 1.02377 -0.002121 0.000000 0.000129 5.69488 5.70345 1.18003 -0.000790 0.007208 -0.003785 5.69488 10.35215 1.18003 -0.000790 -0.007208 -0.003785 4.74675 11.67231 6.60025 -0.007452 -0.014704 -0.002840 4.74675 4.38329 6.60025 -0.007452 0.014704 -0.002840 9.48840 12.27994 6.44227 -0.000387 0.003670 0.003694 9.48840 3.77566 6.44227 -0.000387 -0.003670 0.003694 7.18557 13.05938 6.66142 -0.000171 -0.003552 0.002286 7.18557 2.99622 6.66142 -0.000171 0.003552 0.002286 9.03208 14.68157 6.61252 0.006183 -0.005242 0.000022 9.03208 1.37403 6.61252 0.006183 0.005242 0.000022 3.97548 9.36144 6.41172 -0.009507 0.024383 -0.007929 3.97548 6.69416 6.41172 -0.009507 -0.024383 -0.007929 2.37655 11.21746 6.19937 0.025547 -0.008561 -0.016303 2.37655 4.83814 6.19937 0.025547 0.008561 -0.016303 8.41832 13.48561 4.62942 -0.006989 0.003024 -0.007500 8.41832 2.56999 4.62942 -0.006989 -0.003024 -0.007500 4.03519 10.78034 4.46750 -0.006556 -0.002955 0.008238 4.03519 5.27526 4.46750 -0.006556 0.002955 0.008238 1.50292 8.02780 7.11118 0.002728 0.000000 0.008996 7.79813 10.50341 3.21144 -0.023142 -0.026336 -0.012573 7.79813 5.55219 3.21144 -0.023142 0.026336 -0.012573 2.08933 14.02130 7.10447 -0.002995 0.010069 0.002204 2.08933 2.03430 7.10447 -0.002995 -0.010069 0.002204 7.28976 10.13937 7.49431 0.021095 -0.007340 0.003557 7.28976 5.91623 7.49431 0.021095 0.007340 0.003557 0.80505 10.99482 4.00908 0.018676 -0.001733 0.023743 0.80505 5.06078 4.00908 0.018676 0.001733 0.023743 2.96675 11.99407 9.16864 0.005347 -0.014041 0.001691 2.96675 4.06153 9.16864 0.005347 0.014041 0.001691 7.74835 12.06603 9.43037 0.000016 0.003534 -0.012617 7.74835 3.98957 9.43037 0.000016 -0.003534 -0.012617 0.24406 13.24397 9.20251 0.002520 -0.002952 -0.012180 0.24406 2.81163 9.20251 0.002520 0.002952 -0.012180 7.77330 14.50529 9.38146 0.002718 0.004809 -0.004713 7.77330 1.55031 9.38146 0.002718 -0.004809 -0.004713 2.84632 9.56866 9.15297 0.001655 -0.007367 -0.001338 2.84632 6.48694 9.15297 0.001655 0.007367 -0.001338 4.99740 10.71040 9.41850 0.002133 0.006563 0.000636 4.99740 5.34520 9.41850 0.002133 -0.006563 0.000636 8.64968 13.31999 11.33384 -0.004965 0.005194 0.000841 8.64968 2.73561 11.33384 -0.004965 -0.005194 0.000841 3.36883 10.73776 11.24123 -0.005447 -0.001584 0.005936 3.36883 5.31784 11.24123 -0.005447 0.001584 0.005936 5.35465 8.02780 8.71978 -0.000479 0.000000 -0.012284 6.51806 0.00000 7.33404 0.006026 0.000000 0.003615 0.74796 0.00000 8.81554 0.002305 0.000000 0.016101 0.59349 2.95773 2.00617 0.011674 -0.017164 0.008541 0.59349 13.09787 2.00617 0.011674 0.017164 0.008541 5.28490 13.63738 8.73235 -0.002415 -0.012283 -0.008080 5.28490 2.41822 8.73235 -0.002415 0.012283 -0.008080 0.41833 10.38709 8.61504 -0.009038 0.003513 0.008066 0.41833 5.66851 8.61504 -0.009038 -0.003513 0.008066 7.29702 3.11060 2.06077 -0.004983 -0.000086 -0.001259 7.29702 12.94500 2.06077 -0.004983 0.000086 -0.001259 5.34754 0.00000 4.81160 -0.018602 0.000000 0.006605 0.98818 0.00000 11.39913 -0.015286 0.000000 0.002975 1.28288 8.02780 6.16749 -0.016351 0.000000 0.016389 0.67004 8.02780 7.61227 -0.000543 0.000000 -0.013788 6.95079 10.46020 2.66181 0.021827 0.004500 0.016076 6.95079 5.59540 2.66181 0.021827 -0.004500 0.016076 7.76119 9.78264 3.90214 0.000485 0.016401 -0.014056 7.76119 6.27296 3.90214 0.000485 -0.016401 -0.014056 2.40273 13.83655 6.19714 -0.005414 -0.002237 -0.001430 2.40273 2.21905 6.19714 -0.005414 0.002237 -0.001430 1.19982 14.44257 6.99749 0.006487 0.004360 0.003487 1.19982 1.61303 6.99749 0.006487 -0.004360 0.003487 8.25027 10.25558 7.67863 -0.009938 -0.003925 -0.006211 8.25027 5.80002 7.67863 -0.009938 0.003925 -0.006211 7.21046 9.68453 6.63520 0.019893 0.001807 0.005478 7.21046 6.37107 6.63520 0.019893 -0.001807 0.005478 0.79718 10.02137 3.85438 0.002675 0.018874 0.006409 0.79718 6.03423 3.85438 0.002675 -0.018874 0.006409 1.31571 11.14496 4.87290 -0.016392 -0.009388 -0.027463 1.31571 4.91064 4.87290 -0.016392 0.009388 -0.027463 5.46121 8.02780 9.68489 0.005177 0.000000 0.010028 6.24350 8.02780 8.33506 0.003661 0.000000 -0.014630 6.17479 0.00000 6.41596 -0.015671 0.000000 0.006606 0.90204 0.00000 9.81219 0.009851 0.000000 -0.010565 5.74156 0.00000 7.91804 -0.006696 0.000000 -0.014339 1.62359 0.00000 8.40147 -0.015745 0.000000 0.007971 1.35334 2.59874 2.57476 -0.015431 0.007063 -0.009703 1.35334 13.45686 2.57476 -0.015431 -0.007063 -0.009703 0.32228 2.14600 1.49347 0.000046 0.009220 0.003639 0.32228 13.90960 1.49347 0.000046 -0.009220 0.003639 4.50630 13.42492 9.28971 -0.001475 0.002240 0.001018 4.50630 2.63068 9.28971 -0.001475 -0.002240 0.001018 6.01268 14.06767 9.25575 -0.004449 -0.001827 0.004145 6.01268 1.98793 9.25575 -0.004449 0.001827 0.004145 9.48253 10.69866 9.37612 0.013971 0.000375 0.004293 9.48253 5.35694 9.37612 0.013971 -0.000375 0.004293 1.25172 9.92524 8.96986 0.003039 -0.000582 0.000803 1.25172 6.13036 8.96986 0.003039 0.000582 0.000803 7.11969 2.16314 1.83578 -0.001373 -0.004442 0.000556 7.11969 13.89246 1.83578 -0.001373 0.004442 0.000556 6.73538 3.70367 1.50544 -0.000764 0.004894 0.005077 6.73538 12.35193 1.50544 -0.000764 -0.004894 0.005077 5.70031 0.00000 3.87658 0.004138 0.000000 0.003135 0.14723 0.00000 11.88605 -0.016090 0.000000 -0.001118 4.37368 0.00000 4.72206 0.009255 0.000000 0.009696 1.70636 0.00000 12.04883 -0.020793 0.000000 -0.000922 ----------------------------------------------------------------------------------- total drift: -0.016461 -0.000000 0.000921 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4676802940 eV energy without entropy= -680.4676802940 energy(sigma->0) = -680.46768029 d Force = 0.1978711E-03[ 0.186E-03, 0.210E-03] d Energy = 0.2179601E-03-0.201E-04 d Force = 0.1475053E+01[ 0.148E+01, 0.147E+01] d Ewald = 0.1475054E+01-0.150E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1310411E-03 (-0.1336667E-01) number of electron 560.0000007 magnetization augmentation part 34.9564339 magnetization free energy = -0.670935376839E+03 energy without entropy= -0.670935376839E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2503179E-03 (-0.3051435E-03) number of electron 560.0000007 magnetization augmentation part 34.9564716 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9834 0.9834 free energy = -0.670935627157E+03 energy without entropy= -0.670935627157E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2202571E-04 (-0.8420232E-05) number of electron 560.0000007 magnetization augmentation part 34.9563342 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4151 0.9990 1.8313 free energy = -0.670935605131E+03 energy without entropy= -0.670935605131E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1513166E-05 (-0.7103132E-05) number of electron 560.0000007 magnetization augmentation part 34.9563342 magnetization free energy = -0.670935603618E+03 energy without entropy= -0.670935603618E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1048 2 -39.8165 3 -39.5852 4 -39.5852 5 -39.9240 6 -40.5869 7 -40.4987 8 -40.4987 9 -44.2062 10 -44.2062 11 -42.3940 12 -42.3940 13 -42.3449 14 -42.3785 15 -42.3148 16 -42.3148 17 -99.0778 18 -99.0778 19 -98.7417 20 -98.7417 21 -97.1111 22 -97.1111 23 -97.2054 24 -97.2054 25 -98.1832 26 -98.3758 27 -98.1927 28 -98.1927 29 -98.1033 30 -97.5088 31 -98.1396 32 -98.1396 33 -78.2838 34 -78.2838 35 -78.5295 36 -78.5295 37 -78.5220 38 -78.5220 39 -78.6896 40 -78.6896 41 -78.2850 42 -78.2850 43 -78.4239 44 -78.4239 45 -78.9748 46 -78.9748 47 -78.2703 48 -78.2703 49 -79.3842 50 -80.2992 51 -80.2992 52 -78.9177 53 -78.9177 54 -79.0286 55 -79.0286 56 -79.9794 57 -79.9794 58 -77.0055 59 -77.0055 60 -76.8931 61 -76.8931 62 -76.8403 63 -76.8403 64 -77.0019 65 -77.0019 66 -77.1918 67 -77.1918 68 -76.9192 69 -76.9192 70 -76.1855 71 -76.1855 72 -76.2839 73 -76.2839 74 -78.5427 75 -78.6436 76 -77.9841 77 -80.2083 78 -80.2083 79 -78.1478 80 -78.1478 81 -78.5315 82 -78.5315 83 -80.3638 84 -80.3638 85 -79.5616 86 -77.9445 87 -43.4436 88 -43.2110 89 -43.3041 90 -43.3041 91 -43.5344 92 -43.5344 93 -42.7822 94 -42.7822 95 -42.4215 96 -42.4215 97 -42.4436 98 -42.4436 99 -42.9059 100 -42.9059 101 -43.6246 102 -43.6246 103 -42.6300 104 -42.6300 105 -42.3640 106 -42.5136 107 -42.3593 108 -40.8651 109 -42.5786 110 -42.2699 111 -43.2127 112 -43.2127 113 -43.3957 114 -43.3957 115 -41.7465 116 -41.7465 117 -41.4302 118 -41.4302 119 -42.1449 120 -42.1449 121 -41.3622 122 -41.3622 123 -43.6822 124 -43.6822 125 -43.7909 126 -43.7909 127 -42.8978 128 -41.7454 129 -43.4374 130 -42.0219 E-fermi : -2.6586 XC(G=0): -3.8762 alpha+bet : -3.0568 Fermi energy: -2.6586436490 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8056 2.00000 2 -33.3018 2.00000 3 -33.2211 2.00000 4 -33.2211 2.00000 5 -32.6399 2.00000 6 -32.5446 2.00000 7 -32.3281 2.00000 8 -32.3277 2.00000 9 -27.5085 2.00000 10 -27.5013 2.00000 11 -27.1023 2.00000 12 -27.0947 2.00000 13 -25.5636 2.00000 14 -25.5573 2.00000 15 -25.4564 2.00000 16 -25.4509 2.00000 17 -24.9959 2.00000 18 -24.9941 2.00000 19 -24.7853 2.00000 20 -24.7824 2.00000 21 -24.7505 2.00000 22 -24.7487 2.00000 23 -24.4933 2.00000 24 -24.4915 2.00000 25 -24.2348 2.00000 26 -24.0986 2.00000 27 -23.7407 2.00000 28 -23.7113 2.00000 29 -23.7001 2.00000 30 -23.6849 2.00000 31 -23.4023 2.00000 32 -23.3513 2.00000 33 -23.3394 2.00000 34 -23.3079 2.00000 35 -23.3039 2.00000 36 -23.2707 2.00000 37 -23.1968 2.00000 38 -23.1813 2.00000 39 -23.0910 2.00000 40 -23.0843 2.00000 41 -23.0216 2.00000 42 -22.9659 2.00000 43 -22.9075 2.00000 44 -22.8905 2.00000 45 -22.8477 2.00000 46 -22.7741 2.00000 47 -22.7685 2.00000 48 -22.7530 2.00000 49 -22.7462 2.00000 50 -22.4097 2.00000 51 -21.4863 2.00000 52 -21.4752 2.00000 53 -21.4078 2.00000 54 -21.4044 2.00000 55 -21.3689 2.00000 56 -21.3525 2.00000 57 -21.3270 2.00000 58 -21.3071 2.00000 59 -21.2734 2.00000 60 -21.2611 2.00000 61 -21.2396 2.00000 62 -21.2262 2.00000 63 -18.0095 2.00000 64 -17.8940 2.00000 65 -17.8252 2.00000 66 -17.7928 2.00000 67 -17.7775 2.00000 68 -17.6825 2.00000 69 -17.6686 2.00000 70 -17.3190 2.00000 71 -17.2465 2.00000 72 -17.1777 2.00000 73 -17.1554 2.00000 74 -16.8302 2.00000 75 -16.7846 2.00000 76 -16.7646 2.00000 77 -16.7387 2.00000 78 -16.7238 2.00000 79 -16.7153 2.00000 80 -16.6501 2.00000 81 -16.6485 2.00000 82 -16.5401 2.00000 83 -16.1665 2.00000 84 -16.1563 2.00000 85 -16.0804 2.00000 86 -16.0678 2.00000 87 -16.0452 2.00000 88 -16.0264 2.00000 89 -15.8900 2.00000 90 -15.8729 2.00000 91 -15.8515 2.00000 92 -15.8441 2.00000 93 -15.8318 2.00000 94 -15.8264 2.00000 95 -13.4725 2.00000 96 -13.3174 2.00000 97 -13.1956 2.00000 98 -13.1142 2.00000 99 -12.9978 2.00000 100 -12.8255 2.00000 101 -12.6497 2.00000 102 -12.5507 2.00000 103 -12.3996 2.00000 104 -12.3489 2.00000 105 -12.2263 2.00000 106 -12.2153 2.00000 107 -12.1844 2.00000 108 -12.0202 2.00000 109 -11.8528 2.00000 110 -11.8422 2.00000 111 -11.7325 2.00000 112 -11.6661 2.00000 113 -11.6586 2.00000 114 -11.6055 2.00000 115 -11.5436 2.00000 116 -11.3570 2.00000 117 -11.3231 2.00000 118 -11.1806 2.00000 119 -11.0906 2.00000 120 -11.0236 2.00000 121 -10.9638 2.00000 122 -10.9556 2.00000 123 -10.8901 2.00000 124 -10.8466 2.00000 125 -10.7572 2.00000 126 -10.7515 2.00000 127 -10.7033 2.00000 128 -10.6592 2.00000 129 -10.5928 2.00000 130 -10.5868 2.00000 131 -10.4966 2.00000 132 -10.4110 2.00000 133 -10.4052 2.00000 134 -10.2134 2.00000 135 -10.1735 2.00000 136 -10.0988 2.00000 137 -10.0843 2.00000 138 -10.0509 2.00000 139 -9.9585 2.00000 140 -9.9406 2.00000 141 -9.6961 2.00000 142 -9.6562 2.00000 143 -9.5322 2.00000 144 -9.4170 2.00000 145 -9.3691 2.00000 146 -9.3679 2.00000 147 -9.3440 2.00000 148 -9.2731 2.00000 149 -9.2367 2.00000 150 -8.9762 2.00000 151 -8.9662 2.00000 152 -8.9029 2.00000 153 -8.8889 2.00000 154 -8.6922 2.00000 155 -8.4039 2.00000 156 -8.3704 2.00000 157 -8.3489 2.00000 158 -8.3150 2.00000 159 -8.2189 2.00000 160 -8.1584 2.00000 161 -8.0457 2.00000 162 -8.0057 2.00000 163 -7.9640 2.00000 164 -7.8961 2.00000 165 -7.8902 2.00000 166 -7.8361 2.00000 167 -7.8041 2.00000 168 -7.7692 2.00000 169 -7.7361 2.00000 170 -7.6579 2.00000 171 -7.6558 2.00000 172 -7.5791 2.00000 173 -7.5037 2.00000 174 -7.4530 2.00000 175 -7.4457 2.00000 176 -7.3366 2.00000 177 -7.3274 2.00000 178 -7.2848 2.00000 179 -7.2813 2.00000 180 -7.2397 2.00000 181 -7.2203 2.00000 182 -7.2001 2.00000 183 -7.1753 2.00000 184 -7.1069 2.00000 185 -7.0751 2.00000 186 -7.0641 2.00000 187 -6.9974 2.00000 188 -6.9780 2.00000 189 -6.9284 2.00000 190 -6.9064 2.00000 191 -6.8992 2.00000 192 -6.8335 2.00000 193 -6.7599 2.00000 194 -6.7109 2.00000 195 -6.6935 2.00000 196 -6.6518 2.00000 197 -6.6176 2.00000 198 -6.5458 2.00000 199 -6.4440 2.00000 200 -6.4262 2.00000 201 -6.4252 2.00000 202 -6.3474 2.00000 203 -6.2409 2.00000 204 -6.2291 2.00000 205 -6.2058 2.00000 206 -6.1329 2.00000 207 -6.1204 2.00000 208 -6.0913 2.00000 209 -6.0813 2.00000 210 -6.0692 2.00000 211 -6.0513 2.00000 212 -6.0340 2.00000 213 -6.0268 2.00000 214 -6.0099 2.00000 215 -6.0096 2.00000 216 -5.9840 2.00000 217 -5.9596 2.00000 218 -5.9343 2.00000 219 -5.9248 2.00000 220 -5.8888 2.00000 221 -5.8845 2.00000 222 -5.8781 2.00000 223 -5.8276 2.00000 224 -5.8206 2.00000 225 -5.7922 2.00000 226 -5.7801 2.00000 227 -5.7705 2.00000 228 -5.7321 2.00000 229 -5.7111 2.00000 230 -5.6852 2.00000 231 -5.6565 2.00000 232 -5.6358 2.00000 233 -5.6326 2.00000 234 -5.5392 2.00000 235 -5.5136 2.00000 236 -5.4687 2.00000 237 -5.4041 2.00000 238 -5.3142 2.00000 239 -5.2879 2.00000 240 -5.2582 2.00000 241 -5.2102 2.00000 242 -5.1793 2.00000 243 -5.1533 2.00000 244 -5.1413 2.00000 245 -5.1360 2.00000 246 -5.0990 2.00000 247 -5.0912 2.00000 248 -5.0827 2.00000 249 -5.0597 2.00000 250 -5.0414 2.00000 251 -5.0186 2.00000 252 -5.0174 2.00000 253 -4.9912 2.00000 254 -4.9902 2.00000 255 -4.9661 2.00000 256 -4.9201 2.00000 257 -4.8815 2.00000 258 -4.8295 2.00000 259 -4.8105 2.00000 260 -4.7977 2.00000 261 -4.7894 2.00000 262 -4.7395 2.00000 263 -4.7353 2.00000 264 -4.7081 2.00000 265 -4.6829 2.00000 266 -4.5778 2.00000 267 -4.4694 2.00000 268 -4.3528 2.00000 269 -3.8949 2.00000 270 -3.7223 2.00000 271 -3.6135 2.00000 272 -3.4742 2.00000 273 -3.1405 2.00000 274 -3.0843 2.00000 275 -3.0824 2.00000 276 -3.0552 2.00000 277 -3.0286 2.00000 278 -2.9488 2.00000 279 -2.9205 2.00000 280 -2.9037 2.00000 281 -0.5658 0.00000 282 0.2172 0.00000 283 0.2553 0.00000 284 0.7006 0.00000 285 1.1248 0.00000 286 1.1731 0.00000 287 1.1975 0.00000 288 1.3564 0.00000 289 1.4601 0.00000 290 1.5535 0.00000 291 1.7193 0.00000 292 1.7554 0.00000 293 1.8147 0.00000 294 1.8513 0.00000 295 1.9699 0.00000 296 2.0401 0.00000 297 2.0837 0.00000 298 2.1796 0.00000 299 2.2321 0.00000 300 2.2486 0.00000 301 2.3422 0.00000 302 2.3814 0.00000 303 2.4342 0.00000 304 2.4704 0.00000 305 2.5739 0.00000 306 2.6369 0.00000 307 2.6962 0.00000 308 2.7780 0.00000 309 2.7927 0.00000 310 2.8031 0.00000 311 2.8520 0.00000 312 2.8672 0.00000 313 2.9029 0.00000 314 2.9645 0.00000 315 3.0492 0.00000 316 3.0543 0.00000 317 3.1361 0.00000 318 3.1618 0.00000 319 3.1756 0.00000 320 3.1949 0.00000 321 3.2854 0.00000 322 3.2855 0.00000 323 3.3350 0.00000 324 3.3759 0.00000 325 3.4212 0.00000 326 3.4226 0.00000 327 3.4967 0.00000 328 3.4983 0.00000 329 3.5545 0.00000 330 3.5581 0.00000 331 3.6155 0.00000 332 3.6648 0.00000 333 3.6670 0.00000 334 3.7157 0.00000 335 3.7258 0.00000 336 3.7479 0.00000 337 3.7860 0.00000 338 3.8192 0.00000 339 3.8721 0.00000 340 3.8906 0.00000 341 3.9276 0.00000 342 3.9317 0.00000 343 3.9904 0.00000 344 4.0137 0.00000 345 4.0252 0.00000 346 4.0486 0.00000 347 4.0530 0.00000 348 4.0869 0.00000 349 4.1172 0.00000 350 4.1281 0.00000 351 4.1789 0.00000 352 4.1824 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8056 2.00000 2 -33.3018 2.00000 3 -33.2211 2.00000 4 -33.2211 2.00000 5 -32.6399 2.00000 6 -32.5446 2.00000 7 -32.3281 2.00000 8 -32.3277 2.00000 9 -27.5084 2.00000 10 -27.5012 2.00000 11 -27.1025 2.00000 12 -27.0948 2.00000 13 -25.5629 2.00000 14 -25.5565 2.00000 15 -25.4572 2.00000 16 -25.4517 2.00000 17 -24.9960 2.00000 18 -24.9942 2.00000 19 -24.7854 2.00000 20 -24.7824 2.00000 21 -24.7506 2.00000 22 -24.7487 2.00000 23 -24.4929 2.00000 24 -24.4911 2.00000 25 -24.2348 2.00000 26 -24.0987 2.00000 27 -23.7398 2.00000 28 -23.7105 2.00000 29 -23.7027 2.00000 30 -23.6870 2.00000 31 -23.4017 2.00000 32 -23.3502 2.00000 33 -23.3370 2.00000 34 -23.3086 2.00000 35 -23.3028 2.00000 36 -23.2707 2.00000 37 -23.1970 2.00000 38 -23.1815 2.00000 39 -23.0886 2.00000 40 -23.0830 2.00000 41 -23.0216 2.00000 42 -22.9671 2.00000 43 -22.9100 2.00000 44 -22.8921 2.00000 45 -22.8476 2.00000 46 -22.7735 2.00000 47 -22.7678 2.00000 48 -22.7540 2.00000 49 -22.7471 2.00000 50 -22.4097 2.00000 51 -21.4832 2.00000 52 -21.4724 2.00000 53 -21.3963 2.00000 54 -21.3960 2.00000 55 -21.3701 2.00000 56 -21.3521 2.00000 57 -21.3389 2.00000 58 -21.3171 2.00000 59 -21.2754 2.00000 60 -21.2631 2.00000 61 -21.2392 2.00000 62 -21.2261 2.00000 63 -18.0128 2.00000 64 -17.8941 2.00000 65 -17.8254 2.00000 66 -17.7860 2.00000 67 -17.7778 2.00000 68 -17.6907 2.00000 69 -17.6773 2.00000 70 -17.3185 2.00000 71 -17.2461 2.00000 72 -17.1544 2.00000 73 -17.1462 2.00000 74 -16.8302 2.00000 75 -16.7843 2.00000 76 -16.7645 2.00000 77 -16.7380 2.00000 78 -16.7240 2.00000 79 -16.7169 2.00000 80 -16.6489 2.00000 81 -16.6479 2.00000 82 -16.5606 2.00000 83 -16.1655 2.00000 84 -16.1569 2.00000 85 -16.0806 2.00000 86 -16.0693 2.00000 87 -16.0459 2.00000 88 -16.0263 2.00000 89 -15.8892 2.00000 90 -15.8733 2.00000 91 -15.8514 2.00000 92 -15.8423 2.00000 93 -15.8325 2.00000 94 -15.8265 2.00000 95 -13.4231 2.00000 96 -13.2663 2.00000 97 -13.1862 2.00000 98 -13.1198 2.00000 99 -13.0569 2.00000 100 -12.9091 2.00000 101 -12.6461 2.00000 102 -12.5505 2.00000 103 -12.3964 2.00000 104 -12.3469 2.00000 105 -12.2278 2.00000 106 -12.2146 2.00000 107 -12.1842 2.00000 108 -12.0179 2.00000 109 -11.8768 2.00000 110 -11.8716 2.00000 111 -11.7521 2.00000 112 -11.6547 2.00000 113 -11.6252 2.00000 114 -11.5344 2.00000 115 -11.5273 2.00000 116 -11.3508 2.00000 117 -11.3309 2.00000 118 -11.2063 2.00000 119 -11.0998 2.00000 120 -11.0622 2.00000 121 -10.9299 2.00000 122 -10.9045 2.00000 123 -10.8958 2.00000 124 -10.8460 2.00000 125 -10.8033 2.00000 126 -10.8005 2.00000 127 -10.7441 2.00000 128 -10.6576 2.00000 129 -10.5810 2.00000 130 -10.5700 2.00000 131 -10.4399 2.00000 132 -10.4263 2.00000 133 -10.3795 2.00000 134 -10.1798 2.00000 135 -10.1674 2.00000 136 -10.0921 2.00000 137 -10.0904 2.00000 138 -10.0541 2.00000 139 -9.9715 2.00000 140 -9.9361 2.00000 141 -9.7150 2.00000 142 -9.6784 2.00000 143 -9.5431 2.00000 144 -9.4202 2.00000 145 -9.4076 2.00000 146 -9.3491 2.00000 147 -9.3088 2.00000 148 -9.2730 2.00000 149 -9.1244 2.00000 150 -9.0382 2.00000 151 -8.9715 2.00000 152 -8.9388 2.00000 153 -8.8869 2.00000 154 -8.6668 2.00000 155 -8.4522 2.00000 156 -8.4019 2.00000 157 -8.3737 2.00000 158 -8.2949 2.00000 159 -8.2129 2.00000 160 -8.1542 2.00000 161 -7.9909 2.00000 162 -7.9838 2.00000 163 -7.9561 2.00000 164 -7.9490 2.00000 165 -7.9155 2.00000 166 -7.8375 2.00000 167 -7.7692 2.00000 168 -7.7612 2.00000 169 -7.7291 2.00000 170 -7.6430 2.00000 171 -7.6342 2.00000 172 -7.5666 2.00000 173 -7.4977 2.00000 174 -7.4831 2.00000 175 -7.4725 2.00000 176 -7.4094 2.00000 177 -7.3915 2.00000 178 -7.2828 2.00000 179 -7.2299 2.00000 180 -7.2106 2.00000 181 -7.1733 2.00000 182 -7.1601 2.00000 183 -7.1207 2.00000 184 -7.0797 2.00000 185 -7.0620 2.00000 186 -7.0443 2.00000 187 -7.0224 2.00000 188 -6.9404 2.00000 189 -6.9383 2.00000 190 -6.8909 2.00000 191 -6.8894 2.00000 192 -6.8167 2.00000 193 -6.8165 2.00000 194 -6.7256 2.00000 195 -6.7196 2.00000 196 -6.6978 2.00000 197 -6.6632 2.00000 198 -6.5436 2.00000 199 -6.4543 2.00000 200 -6.4012 2.00000 201 -6.3489 2.00000 202 -6.3147 2.00000 203 -6.2768 2.00000 204 -6.2273 2.00000 205 -6.1965 2.00000 206 -6.1515 2.00000 207 -6.1135 2.00000 208 -6.0939 2.00000 209 -6.0600 2.00000 210 -6.0462 2.00000 211 -6.0378 2.00000 212 -6.0361 2.00000 213 -6.0257 2.00000 214 -6.0092 2.00000 215 -5.9941 2.00000 216 -5.9899 2.00000 217 -5.9752 2.00000 218 -5.9681 2.00000 219 -5.9398 2.00000 220 -5.9133 2.00000 221 -5.8743 2.00000 222 -5.8635 2.00000 223 -5.8548 2.00000 224 -5.8202 2.00000 225 -5.7950 2.00000 226 -5.7729 2.00000 227 -5.7708 2.00000 228 -5.7621 2.00000 229 -5.7277 2.00000 230 -5.6945 2.00000 231 -5.6786 2.00000 232 -5.6328 2.00000 233 -5.6083 2.00000 234 -5.4996 2.00000 235 -5.4823 2.00000 236 -5.4645 2.00000 237 -5.3910 2.00000 238 -5.3380 2.00000 239 -5.2791 2.00000 240 -5.2728 2.00000 241 -5.1878 2.00000 242 -5.1767 2.00000 243 -5.1706 2.00000 244 -5.1556 2.00000 245 -5.1534 2.00000 246 -5.1149 2.00000 247 -5.1146 2.00000 248 -5.1011 2.00000 249 -5.0813 2.00000 250 -5.0511 2.00000 251 -5.0430 2.00000 252 -5.0152 2.00000 253 -5.0095 2.00000 254 -4.9625 2.00000 255 -4.9135 2.00000 256 -4.9085 2.00000 257 -4.8879 2.00000 258 -4.8773 2.00000 259 -4.8206 2.00000 260 -4.8088 2.00000 261 -4.7875 2.00000 262 -4.7503 2.00000 263 -4.7392 2.00000 264 -4.7079 2.00000 265 -4.6915 2.00000 266 -4.5756 2.00000 267 -4.4688 2.00000 268 -4.3552 2.00000 269 -3.8404 2.00000 270 -3.6745 2.00000 271 -3.6608 2.00000 272 -3.5222 2.00000 273 -3.1435 2.00000 274 -3.0878 2.00000 275 -3.0808 2.00000 276 -3.0606 2.00000 277 -3.0055 2.00000 278 -2.9374 2.00000 279 -2.9354 2.00000 280 -2.9163 2.00000 281 -0.0740 0.00000 282 -0.0415 0.00000 283 0.5442 0.00000 284 0.7165 0.00000 285 0.7443 0.00000 286 0.8997 0.00000 287 0.9351 0.00000 288 1.2244 0.00000 289 1.6083 0.00000 290 1.7095 0.00000 291 1.7198 0.00000 292 1.7732 0.00000 293 1.8606 0.00000 294 1.8857 0.00000 295 1.9651 0.00000 296 2.0770 0.00000 297 2.1145 0.00000 298 2.1446 0.00000 299 2.2226 0.00000 300 2.3460 0.00000 301 2.3741 0.00000 302 2.4199 0.00000 303 2.5085 0.00000 304 2.5456 0.00000 305 2.5882 0.00000 306 2.6380 0.00000 307 2.6836 0.00000 308 2.6847 0.00000 309 2.7664 0.00000 310 2.7941 0.00000 311 2.8284 0.00000 312 2.8924 0.00000 313 2.9139 0.00000 314 2.9952 0.00000 315 3.0288 0.00000 316 3.0929 0.00000 317 3.1634 0.00000 318 3.1690 0.00000 319 3.2168 0.00000 320 3.2210 0.00000 321 3.2397 0.00000 322 3.2632 0.00000 323 3.2687 0.00000 324 3.3523 0.00000 325 3.3812 0.00000 326 3.4160 0.00000 327 3.4463 0.00000 328 3.4701 0.00000 329 3.5332 0.00000 330 3.5713 0.00000 331 3.6045 0.00000 332 3.6481 0.00000 333 3.6686 0.00000 334 3.7256 0.00000 335 3.7457 0.00000 336 3.7561 0.00000 337 3.7714 0.00000 338 3.8015 0.00000 339 3.8077 0.00000 340 3.8085 0.00000 341 3.8687 0.00000 342 3.8978 0.00000 343 3.9058 0.00000 344 3.9290 0.00000 345 3.9687 0.00000 346 4.0442 0.00000 347 4.0531 0.00000 348 4.0864 0.00000 349 4.1098 0.00000 350 4.1181 0.00000 351 4.1600 0.00000 352 4.1667 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.096 -0.000 0.001 -0.001 -0.000 0.001 -0.001 -1.096 -1.335 -0.000 0.003 -0.002 -0.000 0.003 -0.002 -0.000 -0.000 -18.264 0.000 0.000 -17.964 0.000 0.000 0.001 0.003 0.000 -18.269 0.007 0.000 -17.969 0.007 -0.001 -0.002 0.000 0.007 -18.261 0.000 0.007 -17.962 -0.000 -0.000 -17.964 0.000 0.000 -17.663 0.000 0.000 0.001 0.003 0.000 -17.969 0.007 0.000 -17.667 0.006 -0.001 -0.002 0.000 0.007 -17.962 0.000 0.006 -17.660 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 0.000 0.000 0.002 0.000 0.000 0.002 0.000 0.000 -0.003 -0.001 0.000 0.003 0.001 0.000 0.003 0.001 0.006 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.021 0.000 -0.047 0.022 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.197 0.000 -0.226 0.093 0.000 0.192 -0.079 0.000 0.000 -0.008 0.007 0.000 0.000 0.000 3.149 0.000 0.000 -1.138 0.000 0.000 0.057 -0.038 0.000 0.000 0.000 0.047 -0.226 0.000 2.634 0.362 0.000 -0.685 -0.291 0.000 0.000 -0.041 0.007 0.007 -0.021 0.093 0.000 0.362 3.155 0.000 -0.291 -1.125 0.000 0.000 -0.014 -0.025 -0.026 0.000 0.000 -1.138 0.000 0.000 1.138 0.000 0.000 -0.049 0.030 0.000 0.000 0.000 -0.047 0.192 0.000 -0.685 -0.291 0.000 0.744 0.221 0.000 0.000 0.033 -0.005 -0.006 0.022 -0.079 0.000 -0.291 -1.125 0.000 0.221 1.106 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.057 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.038 0.000 0.000 0.030 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.041 -0.014 0.000 0.033 0.012 0.000 0.000 0.005 -0.001 -0.000 -0.004 0.007 0.000 0.007 -0.025 0.000 -0.005 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.000 0.000 0.007 -0.026 0.000 -0.006 0.025 0.000 0.000 -0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130503 Edisp (eV): -9.53231 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127536.72704126807.96063************ -0.00000 0.00000 708.09473 Hartree136536.04521136501.82466************ -0.00000 -0.00000 441.09203 E(xc) -2505.49826 -2509.36679 -2506.54688 0.00000 0.00000 2.13590 Local ************************254922.98267 0.00000 -0.00000 -1100.57699 n-local -682.90569 -691.76849 -680.56457 0.00000 0.00000 -2.77513 augment 154.26012 169.98964 156.09702 0.00000 0.00000 -2.58432 Kinetic 10153.38377 10373.91185 10180.58809 -0.00000 -0.00000 -45.98240 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.68900 -11.22534 -8.36529 -0.00000 -0.00000 0.42281 ------------------------------------------------------------------------------------- Total -5.52600 -6.14305 -3.77584 0.00000 0.00000 -0.17337 in kB -2.29721 -2.55373 -1.56965 0.00000 0.00000 -0.07207 external pressure = -2.14 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.608E+02 0.227E-11 0.133E+04 0.603E+02 0.577E-13 -.133E+04 0.594E+00 0.000E+00 -.135E+01 -.409E-03 -.676E-12 -.671E-03 -.495E+02 0.269E-12 0.872E+03 0.490E+02 0.127E-13 -.868E+03 0.484E+00 0.000E+00 -.321E+01 0.218E-02 -.118E-11 -.153E-02 0.875E+02 -.651E+02 0.673E+03 -.877E+02 0.647E+02 -.670E+03 0.125E+00 0.375E+00 -.244E+01 -.579E-03 -.674E-03 0.106E-02 0.875E+02 0.651E+02 0.673E+03 -.877E+02 -.647E+02 -.670E+03 0.125E+00 -.375E+00 -.244E+01 -.579E-03 0.674E-03 0.106E-02 -.851E+02 0.300E-11 0.773E+03 0.847E+02 -.102E-13 -.773E+03 0.350E+00 0.000E+00 -.612E+00 0.305E-03 0.285E-11 0.675E-03 -.594E+02 -.255E-12 0.135E+04 0.581E+02 -.800E-14 -.134E+04 0.129E+01 0.000E+00 -.253E+01 0.562E-03 0.148E-11 -.204E-03 -.518E+01 -.459E+02 0.135E+04 0.631E+01 0.464E+02 -.135E+04 -.104E+01 -.415E+00 -.306E+01 0.799E-03 -.375E-03 0.209E-03 -.518E+01 0.459E+02 0.135E+04 0.631E+01 -.464E+02 -.135E+04 -.104E+01 0.415E+00 -.306E+01 0.799E-03 0.375E-03 0.209E-03 -.542E+01 0.212E+02 0.231E+03 0.511E+01 -.205E+02 -.230E+03 0.331E+00 -.640E+00 -.109E+01 -.182E-03 -.465E-03 0.137E-04 -.542E+01 -.212E+02 0.231E+03 0.511E+01 0.205E+02 -.230E+03 0.331E+00 0.640E+00 -.109E+01 -.182E-03 0.465E-03 0.137E-04 -.135E+02 0.649E+01 -.130E+03 0.135E+02 -.589E+01 0.132E+03 0.659E-01 -.596E+00 -.192E+01 -.204E-03 -.116E-03 0.702E-03 -.135E+02 -.649E+01 -.130E+03 0.135E+02 0.589E+01 0.132E+03 0.659E-01 0.596E+00 -.192E+01 -.204E-03 0.116E-03 0.702E-03 0.107E+02 0.757E-13 -.153E+03 -.111E+02 0.131E-13 0.155E+03 0.308E+00 0.000E+00 -.149E+01 0.573E-03 0.239E-12 0.885E-04 0.512E+01 -.659E-12 -.137E+03 -.484E+01 -.114E-14 0.138E+03 -.298E+00 0.000E+00 -.126E+01 -.336E-03 -.143E-12 0.154E-02 -.610E+00 0.183E+02 -.152E+03 0.330E+00 -.183E+02 0.154E+03 0.276E+00 -.578E-01 -.187E+01 -.290E-03 -.528E-03 0.564E-03 -.610E+00 -.183E+02 -.152E+03 0.330E+00 0.183E+02 0.154E+03 0.276E+00 0.578E-01 -.187E+01 -.290E-03 0.528E-03 0.564E-03 0.553E+01 0.270E+02 0.782E+02 -.576E+01 -.290E+02 -.742E+02 0.253E+00 0.201E+01 -.412E+01 0.158E-02 -.338E-02 0.317E-02 0.553E+01 -.270E+02 0.782E+02 -.576E+01 0.290E+02 -.742E+02 0.253E+00 -.201E+01 -.412E+01 0.158E-02 0.338E-02 0.317E-02 -.197E+01 0.126E+02 0.108E+03 0.332E+01 -.132E+02 -.107E+03 -.135E+01 0.580E+00 -.531E+00 0.208E-02 0.177E-02 -.256E-02 -.197E+01 -.126E+02 0.108E+03 0.332E+01 0.132E+02 -.107E+03 -.135E+01 -.580E+00 -.531E+00 0.208E-02 -.177E-02 -.256E-02 0.219E+02 0.430E+02 -.860E+03 -.202E+02 -.435E+02 0.867E+03 -.176E+01 0.513E+00 -.683E+01 0.214E-02 -.203E-02 0.418E-02 0.219E+02 -.430E+02 -.860E+03 -.202E+02 0.435E+02 0.867E+03 -.176E+01 -.513E+00 -.683E+01 0.214E-02 0.203E-02 0.418E-02 -.704E+01 0.153E+02 -.846E+03 0.784E+01 -.140E+02 0.854E+03 -.831E+00 -.131E+01 -.777E+01 0.599E-03 0.167E-04 0.210E-02 -.704E+01 -.153E+02 -.846E+03 0.784E+01 0.140E+02 0.854E+03 -.831E+00 0.131E+01 -.777E+01 0.599E-03 -.167E-04 0.210E-02 0.128E+02 0.390E-11 0.864E+03 -.126E+02 0.207E-13 -.865E+03 -.168E+00 0.000E+00 0.109E+00 -.307E-03 -.709E-12 -.102E-02 -.664E+02 -.146E-11 0.287E+03 0.666E+02 0.355E-14 -.286E+03 -.159E+00 0.000E+00 -.796E+00 0.157E-02 -.119E-11 0.608E-03 -.481E+02 -.545E+02 0.622E+03 0.485E+02 0.548E+02 -.621E+03 -.338E+00 -.243E+00 -.695E+00 -.257E-05 0.149E-03 0.321E-03 -.481E+02 0.545E+02 0.622E+03 0.485E+02 -.548E+02 -.621E+03 -.338E+00 0.243E+00 -.695E+00 -.257E-05 -.149E-03 0.321E-03 0.130E+02 0.157E-11 0.100E+04 -.125E+02 -.445E-14 -.100E+04 -.601E+00 0.000E+00 0.555E+00 -.529E-03 0.186E-11 -.821E-04 0.275E+02 -.350E-11 0.110E+04 -.280E+02 0.209E-13 -.110E+04 0.555E+00 0.000E+00 0.621E+00 -.537E-04 0.616E-12 -.410E-03 0.480E+02 -.342E+02 0.110E+04 -.485E+02 0.346E+02 -.110E+04 0.525E+00 -.387E+00 0.103E+01 0.683E-03 0.567E-03 -.127E-02 0.480E+02 0.342E+02 0.110E+04 -.485E+02 -.346E+02 -.110E+04 0.525E+00 0.387E+00 0.103E+01 0.683E-03 -.567E-03 -.127E-02 -.140E+03 -.142E+03 -.143E+03 0.166E+03 0.171E+03 0.161E+03 -.257E+02 -.289E+02 -.182E+02 0.244E-03 0.894E-03 0.170E-02 -.140E+03 0.142E+03 -.143E+03 0.166E+03 -.171E+03 0.161E+03 -.257E+02 0.289E+02 -.182E+02 0.244E-03 -.894E-03 0.170E-02 -.128E+03 0.246E+03 -.287E+02 0.155E+03 -.282E+03 0.345E+02 -.270E+02 0.359E+02 -.581E+01 0.212E-02 -.349E-02 0.254E-02 -.128E+03 -.246E+03 -.287E+02 0.155E+03 0.282E+03 0.345E+02 -.270E+02 -.359E+02 -.581E+01 0.212E-02 0.349E-02 0.254E-02 0.235E+03 0.626E+02 -.131E+03 -.278E+03 -.691E+02 0.147E+03 0.426E+02 0.655E+01 -.160E+02 -.597E-03 -.951E-03 0.439E-03 0.235E+03 -.626E+02 -.131E+03 -.278E+03 0.691E+02 0.147E+03 0.426E+02 -.655E+01 -.160E+02 -.597E-03 0.951E-03 0.439E-03 -.901E+02 -.199E+03 -.858E+02 0.104E+03 0.237E+03 0.974E+02 -.141E+02 -.381E+02 -.117E+02 0.252E-03 -.191E-02 0.297E-03 -.901E+02 0.199E+03 -.858E+02 0.104E+03 -.237E+03 0.974E+02 -.141E+02 0.381E+02 -.117E+02 0.252E-03 0.191E-02 0.297E-03 -.606E+02 0.215E+03 -.637E+02 0.684E+02 -.255E+03 0.753E+02 -.773E+01 0.399E+02 -.116E+02 -.742E-03 0.491E-02 0.385E-03 -.606E+02 -.215E+03 -.637E+02 0.684E+02 0.255E+03 0.753E+02 -.773E+01 -.399E+02 -.116E+02 -.742E-03 -.491E-02 0.385E-03 0.202E+03 -.346E+02 0.107E+02 -.239E+03 0.462E+02 -.366E+01 0.374E+02 -.117E+02 -.711E+01 0.274E-02 -.186E-02 0.896E-03 0.202E+03 0.346E+02 0.107E+02 -.239E+03 -.462E+02 -.366E+01 0.374E+02 0.117E+02 -.711E+01 0.274E-02 0.186E-02 0.896E-03 0.154E+02 -.197E+02 0.611E+03 -.207E+02 0.302E+02 -.644E+03 0.527E+01 -.105E+02 0.329E+02 -.573E-03 -.624E-03 0.287E-02 0.154E+02 0.197E+02 0.611E+03 -.207E+02 -.302E+02 -.644E+03 0.527E+01 0.105E+02 0.329E+02 -.573E-03 0.624E-03 0.287E-02 -.675E+02 0.179E+02 0.653E+03 0.754E+02 -.169E+02 -.694E+03 -.787E+01 -.103E+01 0.413E+02 0.179E-05 0.298E-04 -.617E-03 -.675E+02 -.179E+02 0.653E+03 0.754E+02 0.169E+02 -.694E+03 -.787E+01 0.103E+01 0.413E+02 0.179E-05 -.298E-04 -.617E-03 0.130E+03 -.350E-11 -.166E+03 -.942E+02 -.284E-13 0.182E+03 -.362E+02 0.000E+00 -.159E+02 -.285E-02 0.149E-12 0.355E-02 -.370E+02 0.447E+02 0.627E+03 0.591E+02 -.271E+02 -.632E+03 -.221E+02 -.176E+02 0.552E+01 -.857E-03 0.122E-03 0.145E-02 -.370E+02 -.447E+02 0.627E+03 0.591E+02 0.271E+02 -.632E+03 -.221E+02 0.176E+02 0.552E+01 -.857E-03 -.122E-03 0.145E-02 -.187E+03 -.113E+03 -.222E+03 0.209E+03 0.110E+03 0.259E+03 -.220E+02 0.258E+01 -.368E+02 -.550E-03 -.698E-03 0.185E-02 -.187E+03 0.113E+03 -.222E+03 0.209E+03 -.110E+03 0.259E+03 -.220E+02 -.258E+01 -.368E+02 -.550E-03 0.698E-03 0.185E-02 -.226E+02 0.156E+03 -.304E+03 -.571E+01 -.148E+03 0.329E+03 0.283E+02 -.799E+01 -.255E+02 0.158E-02 0.214E-03 0.182E-02 -.226E+02 -.156E+03 -.304E+03 -.571E+01 0.148E+03 0.329E+03 0.283E+02 0.799E+01 -.255E+02 0.158E-02 -.214E-03 0.182E-02 0.481E+02 0.671E+02 0.541E+03 -.580E+02 -.423E+02 -.557E+03 0.993E+01 -.248E+02 0.159E+02 -.105E-02 -.148E-03 0.792E-03 0.481E+02 -.671E+02 0.541E+03 -.580E+02 0.423E+02 -.557E+03 0.993E+01 0.248E+02 0.159E+02 -.105E-02 0.148E-03 0.792E-03 0.729E+02 -.250E+03 -.647E+03 -.832E+02 0.284E+03 0.636E+03 0.103E+02 -.346E+02 0.117E+02 -.103E-02 -.129E-02 0.349E-02 0.729E+02 0.250E+03 -.647E+03 -.832E+02 -.284E+03 0.636E+03 0.103E+02 0.346E+02 0.117E+02 -.103E-02 0.129E-02 0.349E-02 0.133E+03 0.287E+03 -.749E+03 -.149E+03 -.321E+03 0.743E+03 0.162E+02 0.335E+02 0.620E+01 -.356E-03 -.298E-02 -.114E-02 0.133E+03 -.287E+03 -.749E+03 -.149E+03 0.321E+03 0.743E+03 0.162E+02 -.335E+02 0.620E+01 -.356E-03 0.298E-02 -.114E-02 -.262E+03 0.210E+02 -.653E+03 0.298E+03 -.159E+02 0.639E+03 -.362E+02 -.511E+01 0.136E+02 0.182E-02 -.135E-02 -.591E-03 -.262E+03 -.210E+02 -.653E+03 0.298E+03 0.159E+02 0.639E+03 -.362E+02 0.511E+01 0.136E+02 0.182E-02 0.135E-02 -.591E-03 0.184E+03 -.197E+03 -.724E+03 -.205E+03 0.225E+03 0.716E+03 0.209E+02 -.278E+02 0.821E+01 0.240E-02 -.250E-02 0.160E-03 0.184E+03 0.197E+03 -.724E+03 -.205E+03 -.225E+03 0.716E+03 0.209E+02 0.278E+02 0.821E+01 0.240E-02 0.250E-02 0.160E-03 0.134E+03 0.221E+03 -.661E+03 -.151E+03 -.247E+03 0.650E+03 0.170E+02 0.264E+02 0.110E+02 -.111E-02 0.130E-02 0.529E-02 0.134E+03 -.221E+03 -.661E+03 -.151E+03 0.247E+03 0.650E+03 0.170E+02 -.264E+02 0.110E+02 -.111E-02 -.130E-02 0.529E-02 -.280E+03 0.542E+02 -.748E+03 0.319E+03 -.617E+02 0.743E+03 -.400E+02 0.747E+01 0.515E+01 0.655E-03 -.175E-03 0.251E-02 -.280E+03 -.542E+02 -.748E+03 0.319E+03 0.617E+02 0.743E+03 -.400E+02 -.747E+01 0.515E+01 0.655E-03 0.175E-03 0.251E-02 -.556E+00 0.479E+02 -.125E+04 0.518E+01 -.468E+02 0.131E+04 -.464E+01 -.114E+01 -.531E+02 0.230E-02 -.132E-02 0.894E-02 -.556E+00 -.479E+02 -.125E+04 0.518E+01 0.468E+02 0.131E+04 -.464E+01 0.114E+01 -.531E+02 0.230E-02 0.132E-02 0.894E-02 0.330E+02 0.203E+02 -.125E+04 -.402E+02 -.212E+02 0.130E+04 0.723E+01 0.865E+00 -.537E+02 -.672E-03 -.223E-02 -.175E-02 0.330E+02 -.203E+02 -.125E+04 -.402E+02 0.212E+02 0.130E+04 0.723E+01 -.865E+00 -.537E+02 -.672E-03 0.223E-02 -.175E-02 -.129E+03 0.101E-11 -.597E+03 0.975E+02 0.496E-15 0.579E+03 0.312E+02 0.000E+00 0.185E+02 0.900E-03 -.127E-11 0.185E-02 0.139E+03 0.176E-11 -.260E+03 -.104E+03 -.102E-13 0.269E+03 -.354E+02 0.000E+00 -.861E+01 -.959E-03 0.280E-12 -.879E-03 -.144E+03 -.240E-11 -.570E+03 0.114E+03 0.727E-14 0.559E+03 0.306E+02 0.000E+00 0.107E+02 0.595E-03 0.683E-12 0.651E-03 -.217E+01 -.656E+02 0.901E+03 -.600E+01 0.979E+02 -.907E+03 0.821E+01 -.324E+02 0.570E+01 0.104E-03 0.279E-03 -.122E-03 -.217E+01 0.656E+02 0.901E+03 -.600E+01 -.979E+02 -.907E+03 0.821E+01 0.324E+02 0.570E+01 0.104E-03 -.279E-03 -.122E-03 0.124E+03 -.128E+03 -.572E+03 -.124E+03 0.127E+03 0.534E+03 -.642E+00 0.829E+00 0.383E+02 -.128E-02 -.243E-02 -.158E-03 0.124E+03 0.128E+03 -.572E+03 -.124E+03 -.127E+03 0.534E+03 -.642E+00 -.829E+00 0.383E+02 -.128E-02 0.243E-02 -.158E-03 0.101E+03 0.168E+03 -.540E+03 -.108E+03 -.169E+03 0.505E+03 0.727E+01 0.124E+01 0.355E+02 -.110E-03 -.656E-03 0.303E-02 0.101E+03 -.168E+03 -.540E+03 -.108E+03 0.169E+03 0.505E+03 0.727E+01 -.124E+01 0.355E+02 -.110E-03 0.656E-03 0.303E-02 0.140E+02 0.492E+01 0.865E+03 0.711E+01 0.483E+01 -.841E+03 -.211E+02 -.974E+01 -.238E+02 -.687E-03 0.806E-03 -.209E-03 0.140E+02 -.492E+01 0.865E+03 0.711E+01 -.483E+01 -.841E+03 -.211E+02 0.974E+01 -.238E+02 -.687E-03 -.806E-03 -.209E-03 0.620E+02 -.105E-11 0.276E+03 -.390E+02 -.604E-13 -.244E+03 -.230E+02 0.000E+00 -.322E+02 -.896E-03 0.868E-12 0.703E-03 -.134E+03 0.137E-11 -.944E+03 0.138E+03 0.100E-13 0.904E+03 -.375E+01 0.000E+00 0.399E+02 -.243E-02 0.493E-12 -.867E-03 0.409E+02 0.409E-12 0.883E+02 -.427E+02 0.221E-14 -.966E+02 0.172E+01 0.000E+00 0.831E+01 -.422E-03 -.957E-15 0.313E-03 0.905E+02 0.481E-12 -.904E+02 -.976E+02 0.313E-14 0.950E+02 0.714E+01 0.000E+00 -.457E+01 -.183E-03 -.379E-13 0.344E-03 0.533E+02 0.101E+02 0.150E+03 -.591E+02 -.103E+02 -.153E+03 0.575E+01 0.174E+00 0.376E+01 0.710E-04 0.247E-04 0.222E-03 0.533E+02 -.101E+02 0.150E+03 -.591E+02 0.103E+02 -.153E+03 0.575E+01 -.174E+00 0.376E+01 0.710E-04 -.247E-04 0.222E-03 -.140E+01 0.533E+02 0.308E+02 0.122E+01 -.585E+02 -.256E+02 0.159E+00 0.525E+01 -.516E+01 -.736E-04 0.778E-05 0.186E-03 -.140E+01 -.533E+02 0.308E+02 0.122E+01 0.585E+02 -.256E+02 0.159E+00 -.525E+01 -.516E+01 -.736E-04 -.778E-05 0.186E-03 -.427E+02 -.735E+01 0.730E+02 0.455E+02 0.576E+01 -.805E+02 -.284E+01 0.163E+01 0.755E+01 -.736E-05 0.141E-04 0.347E-03 -.427E+02 0.735E+01 0.730E+02 0.455E+02 -.576E+01 -.805E+02 -.284E+01 -.163E+01 0.755E+01 -.736E-05 -.141E-04 0.347E-03 0.201E+02 -.444E+02 -.177E+02 -.271E+02 0.478E+02 0.171E+02 0.705E+01 -.337E+01 0.560E+00 0.243E-03 -.264E-03 0.310E-03 0.201E+02 0.444E+02 -.177E+02 -.271E+02 -.478E+02 0.171E+02 0.705E+01 0.337E+01 0.560E+00 0.243E-03 0.264E-03 0.310E-03 -.646E+02 0.270E+02 -.649E+02 0.724E+02 -.260E+02 0.666E+02 -.783E+01 -.105E+01 -.174E+01 0.234E-03 -.327E-04 0.159E-03 -.646E+02 -.270E+02 -.649E+02 0.724E+02 0.260E+02 0.666E+02 -.783E+01 0.105E+01 -.174E+01 0.234E-03 0.327E-04 0.159E-03 -.406E+01 0.521E+02 0.522E+02 0.325E+01 -.560E+02 -.595E+02 0.865E+00 0.390E+01 0.724E+01 0.143E-03 -.811E-04 0.140E-04 -.406E+01 -.521E+02 0.522E+02 0.325E+01 0.560E+02 -.595E+02 0.865E+00 -.390E+01 0.724E+01 0.143E-03 0.811E-04 0.140E-04 0.894E+01 0.883E+02 0.979E+02 -.903E+01 -.962E+02 -.992E+02 0.109E+00 0.785E+01 0.132E+01 -.229E-03 0.118E-03 0.177E-03 0.894E+01 -.883E+02 0.979E+02 -.903E+01 0.962E+02 -.992E+02 0.109E+00 -.785E+01 0.132E+01 -.229E-03 -.118E-03 0.177E-03 -.149E+02 0.281E+01 0.140E+02 0.184E+02 -.166E+01 -.802E+01 -.345E+01 -.119E+01 -.596E+01 -.410E-03 -.305E-04 -.437E-04 -.149E+02 -.281E+01 0.140E+02 0.184E+02 0.166E+01 -.802E+01 -.345E+01 0.119E+01 -.596E+01 -.410E-03 0.305E-04 -.437E-04 -.349E+02 0.510E-12 -.219E+03 0.357E+02 0.947E-15 0.228E+03 -.748E+00 0.000E+00 -.850E+01 -.672E-04 -.212E-12 0.694E-03 -.947E+02 -.814E-13 -.572E+02 0.103E+03 -.661E-15 0.537E+02 -.780E+01 0.000E+00 0.353E+01 0.596E-04 -.224E-12 0.553E-03 0.439E+02 0.142E-13 0.533E+02 -.467E+02 -.663E-14 -.609E+02 0.271E+01 0.000E+00 0.765E+01 -.188E-03 0.136E-12 -.121E-03 -.390E+02 -.282E-12 -.180E+03 0.400E+02 0.317E-14 0.187E+03 -.957E+00 0.000E+00 -.698E+01 0.408E-04 0.112E-12 -.137E-03 0.934E+02 0.471E-12 -.115E+03 -.100E+03 0.225E-14 0.120E+03 0.667E+01 0.000E+00 -.522E+01 -.264E-03 0.108E-12 -.506E-04 -.105E+03 0.814E-13 -.532E+02 0.113E+03 -.251E-14 0.496E+02 -.766E+01 0.000E+00 0.367E+01 -.767E-04 0.966E-13 0.116E-03 -.506E+02 0.218E+02 0.967E+02 0.556E+02 -.242E+02 -.930E+02 -.507E+01 0.234E+01 -.379E+01 0.105E-03 -.628E-05 0.150E-04 -.506E+02 -.218E+02 0.967E+02 0.556E+02 0.242E+02 -.930E+02 -.507E+01 -.234E+01 -.379E+01 0.105E-03 0.628E-05 0.150E-04 0.197E+02 0.490E+02 0.193E+03 -.218E+02 -.551E+02 -.197E+03 0.209E+01 0.610E+01 0.398E+01 -.376E-05 0.499E-04 -.845E-04 0.197E+02 -.490E+02 0.193E+03 -.218E+02 0.551E+02 -.197E+03 0.209E+01 -.610E+01 0.398E+01 -.376E-05 -.499E-04 -.845E-04 0.629E+02 -.188E+02 -.166E+03 -.696E+02 0.169E+02 0.171E+03 0.666E+01 0.186E+01 -.441E+01 -.190E-03 -.425E-03 0.116E-03 0.629E+02 0.188E+02 -.166E+03 -.696E+02 -.169E+02 0.171E+03 0.666E+01 -.186E+01 -.441E+01 -.190E-03 0.425E-03 0.116E-03 -.951E+01 -.460E+02 -.162E+03 0.153E+02 0.493E+02 0.166E+03 -.576E+01 -.336E+01 -.382E+01 -.397E-03 -.465E-03 -.626E-04 -.951E+01 0.460E+02 -.162E+03 0.153E+02 -.493E+02 0.166E+03 -.576E+01 0.336E+01 -.382E+01 -.397E-03 0.465E-03 -.626E-04 0.448E+02 0.160E+02 -.189E+03 -.494E+02 -.133E+02 0.195E+03 0.462E+01 -.266E+01 -.620E+01 -.530E-04 -.160E-03 0.490E-03 0.448E+02 -.160E+02 -.189E+03 -.494E+02 0.133E+02 0.195E+03 0.462E+01 0.266E+01 -.620E+01 -.530E-04 0.160E-03 0.490E-03 -.115E+02 0.501E+02 -.134E+03 0.171E+02 -.533E+02 0.136E+03 -.560E+01 0.316E+01 -.224E+01 0.138E-03 -.181E-03 0.709E-03 -.115E+02 -.501E+02 -.134E+03 0.171E+02 0.533E+02 0.136E+03 -.560E+01 -.316E+01 -.224E+01 0.138E-03 0.181E-03 0.709E-03 0.177E+02 0.694E+02 0.167E+03 -.190E+02 -.770E+02 -.169E+03 0.128E+01 0.756E+01 0.166E+01 -.967E-04 0.117E-03 -.534E-04 0.177E+02 -.694E+02 0.167E+03 -.190E+02 0.770E+02 -.169E+03 0.128E+01 -.756E+01 0.166E+01 -.967E-04 -.117E-03 -.534E-04 0.457E+02 -.371E+02 0.198E+03 -.502E+02 0.420E+02 -.202E+03 0.442E+01 -.488E+01 0.436E+01 0.379E-04 -.325E-04 0.292E-04 0.457E+02 0.371E+02 0.198E+03 -.502E+02 -.420E+02 -.202E+03 0.442E+01 0.488E+01 0.436E+01 0.379E-04 0.325E-04 0.292E-04 -.169E+02 0.211E-12 0.146E+03 0.196E+02 -.422E-14 -.153E+03 -.277E+01 0.000E+00 0.678E+01 -.780E-04 0.188E-12 -.924E-05 0.635E+02 -.708E-12 -.207E+03 -.710E+02 0.108E-15 0.211E+03 0.748E+01 0.000E+00 -.404E+01 0.237E-03 0.120E-12 0.281E-04 0.849E+02 -.446E-12 0.525E+02 -.932E+02 -.322E-14 -.531E+02 0.822E+01 0.000E+00 0.572E+00 0.753E-04 0.161E-12 0.661E-04 -.816E+02 0.319E-13 -.208E+03 0.880E+02 -.674E-15 0.214E+03 -.644E+01 0.000E+00 -.555E+01 0.372E-03 0.713E-13 0.152E-03 ----------------------------------------------------------------------------------------------- 0.662E+02 -.149E-10 0.131E+03 -.163E-11 -.314E-12 0.227E-12 -.662E+02 0.000E+00 -.131E+03 0.189E-01 0.200E-11 0.957E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.93829 8.02780 1.57397 0.006512 0.000000 -0.013410 4.45638 8.02780 4.09226 -0.003019 0.000000 -0.004285 5.59081 13.19457 4.55644 0.000844 0.004151 -0.001460 5.59081 2.86103 4.55644 0.000844 -0.004151 -0.001460 0.02935 0.00000 4.20527 -0.001512 0.000000 0.000903 3.41981 0.00000 1.34013 -0.005074 0.000000 0.002832 2.87532 4.95514 2.18442 -0.004564 -0.002799 0.000349 2.87532 11.10046 2.18442 -0.004564 0.002799 0.000349 8.87845 12.18322 3.26275 0.007938 -0.003462 0.003685 8.87845 3.87238 3.26275 0.007938 0.003462 0.003685 1.39464 12.18685 7.97565 0.010206 0.003729 0.006340 1.39464 3.86875 7.97565 0.010206 -0.003729 0.006340 8.39568 0.00000 8.23527 0.002080 0.000000 -0.003232 3.46570 8.02780 7.98486 -0.007204 0.000000 -0.009970 6.15601 11.80565 8.21268 0.007365 0.001683 -0.000039 6.15601 4.24995 8.21268 0.007365 -0.001683 -0.000039 8.52730 13.35562 6.15731 0.014343 0.006497 -0.005586 8.52730 2.69998 6.15731 0.014343 -0.006497 -0.005586 3.78808 10.75460 5.94692 -0.014642 -0.018057 0.025014 3.78808 5.30100 5.94692 -0.014642 0.018057 0.025014 8.52534 13.27943 9.90005 -0.011630 0.004395 0.047450 8.52534 2.77617 9.90005 -0.011630 -0.004395 0.047450 3.56283 10.76147 9.81826 0.005368 0.020615 -0.061578 3.56283 5.29413 9.81826 0.005368 -0.020615 -0.061578 1.37780 8.02780 2.79552 -0.000917 0.000000 -0.010494 7.54497 8.02780 4.89857 0.004524 0.000000 -0.003964 2.77101 14.11996 3.69271 -0.002237 -0.001614 -0.002359 2.77101 1.93564 3.69271 -0.002237 0.001614 -0.002359 6.45437 0.00000 1.99274 0.002873 0.000000 -0.005345 0.41651 0.00000 1.02385 -0.002045 0.000000 0.000036 5.69494 5.70365 1.17970 -0.000677 0.006788 -0.002432 5.69494 10.35195 1.17970 -0.000677 -0.006788 -0.002432 4.74744 11.67161 6.60041 -0.011633 -0.010125 -0.009305 4.74744 4.38399 6.60041 -0.011633 0.010125 -0.009305 9.48888 12.27981 6.44260 -0.009115 0.008931 0.000035 9.48888 3.77579 6.44260 -0.009115 -0.008931 0.000035 7.18552 13.05909 6.66129 0.004233 -0.006064 0.005779 7.18552 2.99651 6.66129 0.004233 0.006064 0.005779 9.03187 14.68140 6.61257 0.010138 -0.001274 0.005329 9.03187 1.37420 6.61257 0.010138 0.001274 0.005329 3.97465 9.36147 6.41120 -0.002708 0.021010 -0.005911 3.97465 6.69413 6.41120 -0.002708 -0.021010 -0.005911 2.37689 11.21758 6.19859 0.017281 0.001294 -0.005391 2.37689 4.83802 6.19859 0.017281 -0.001294 -0.005391 8.41826 13.48571 4.62970 -0.002436 -0.006593 -0.014393 8.41826 2.56989 4.62970 -0.002436 0.006593 -0.014393 4.03479 10.78036 4.46720 0.004932 0.000772 0.002891 4.03479 5.27524 4.46720 0.004932 -0.000772 0.002891 1.50256 8.02780 7.11162 -0.002771 0.000000 0.009874 7.79861 10.50296 3.21088 -0.031671 -0.031358 -0.010147 7.79861 5.55264 3.21088 -0.031671 0.031358 -0.010147 2.08935 14.02188 7.10468 -0.002674 0.006325 -0.000327 2.08935 2.03372 7.10468 -0.002674 -0.006325 -0.000327 7.29028 10.13910 7.49487 0.020739 -0.013159 -0.007787 7.29028 5.91650 7.49487 0.020739 0.013159 -0.007787 0.80506 10.99482 4.00884 0.022402 -0.002729 0.032446 0.80506 5.06078 4.00884 0.022402 0.002729 0.032446 2.96723 11.99416 9.16796 0.004008 -0.019992 0.011561 2.96723 4.06144 9.16796 0.004008 0.019992 0.011561 7.74836 12.06627 9.43005 0.005283 0.000080 -0.002332 7.74836 3.98933 9.43005 0.005283 -0.000080 -0.002332 0.24402 13.24389 9.20274 0.009703 -0.003151 -0.013493 0.24402 2.81171 9.20274 0.009703 0.003151 -0.013493 7.77331 14.50499 9.38165 0.001618 0.015342 -0.009657 7.77331 1.55061 9.38165 0.001618 -0.015342 -0.009657 2.84663 9.56860 9.15298 0.000209 -0.004339 0.002627 2.84663 6.48700 9.15298 0.000209 0.004339 0.002627 4.99772 10.71052 9.41834 -0.009272 0.003254 0.010680 4.99772 5.34508 9.41834 -0.009272 -0.003254 0.010680 8.64968 13.32059 11.33453 -0.007016 -0.004222 -0.032945 8.64968 2.73501 11.33453 -0.007016 0.004222 -0.032945 3.36881 10.73803 11.24071 -0.009974 -0.001911 0.044126 3.36881 5.31757 11.24071 -0.009974 0.001911 0.044126 5.35494 8.02780 8.71887 -0.023719 0.000000 0.002453 6.51806 0.00000 7.33404 0.003500 0.000000 0.002968 0.74782 0.00000 8.81564 0.002722 0.000000 0.017919 0.59331 2.95785 2.00615 0.016307 -0.021670 0.011016 0.59331 13.09775 2.00615 0.016307 0.021670 0.011016 5.28496 13.63715 8.73200 0.000934 -0.010782 -0.010071 5.28496 2.41845 8.73200 0.000934 0.010782 -0.010071 0.41856 10.38714 8.61552 -0.007523 0.003192 0.005001 0.41856 5.66846 8.61552 -0.007523 -0.003192 0.005001 7.29679 3.11075 2.06091 -0.001845 -0.000488 0.002522 7.29679 12.94485 2.06091 -0.001845 0.000488 0.002522 5.34704 0.00000 4.81174 -0.007183 0.000000 0.004407 0.98642 0.00000 11.39957 0.014624 0.000000 -0.013422 1.28214 8.02780 6.16804 -0.015006 0.000000 0.015227 0.66964 8.02780 7.61286 0.003799 0.000000 -0.014868 6.95091 10.45985 2.66160 0.024812 0.005914 0.015789 6.95091 5.59575 2.66160 0.024812 -0.005914 0.015789 7.76118 9.78222 3.90177 0.002741 0.019385 -0.016258 7.76118 6.27338 3.90177 0.002741 -0.019385 -0.016258 2.40244 13.83687 6.19724 -0.005489 -0.002047 -0.000062 2.40244 2.21873 6.19724 -0.005489 0.002047 -0.000062 1.19960 14.44264 6.99772 0.005879 0.005492 0.003440 1.19960 1.61296 6.99772 0.005879 -0.005492 0.003440 8.25073 10.25498 7.67992 -0.010734 -0.003619 -0.006777 8.25073 5.80062 7.67992 -0.010734 0.003619 -0.006777 7.21151 9.68450 6.63535 0.020741 0.006560 0.014429 7.21151 6.37110 6.63535 0.020741 -0.006560 0.014429 0.79732 10.02133 3.85437 0.002195 0.018983 0.005223 0.79732 6.03427 3.85437 0.002195 -0.018983 0.005223 1.31578 11.14491 4.87289 -0.018035 -0.008987 -0.033126 1.31578 4.91069 4.87289 -0.018035 0.008987 -0.033126 5.46133 8.02780 9.68407 0.007070 0.000000 0.004562 6.24328 8.02780 8.33393 0.022641 0.000000 -0.020300 6.17445 0.00000 6.41605 -0.012906 0.000000 0.006616 0.90137 0.00000 9.81241 0.011059 0.000000 -0.011091 5.74140 0.00000 7.91787 -0.005145 0.000000 -0.012712 1.62356 0.00000 8.40180 -0.015209 0.000000 0.008260 1.35321 2.59878 2.57496 -0.019665 0.009330 -0.012909 1.35321 13.45682 2.57496 -0.019665 -0.009330 -0.012909 0.32210 2.14593 1.49365 0.000391 0.010833 0.004133 0.32210 13.90967 1.49365 0.000391 -0.010833 0.004133 4.50604 13.42473 9.28888 -0.001651 0.002017 0.002711 4.50604 2.63087 9.28888 -0.001651 -0.002017 0.002711 6.01266 14.06759 9.25546 -0.006992 -0.003046 0.004221 6.01266 1.98801 9.25546 -0.006992 0.003046 0.004221 9.48334 10.69888 9.37687 0.013102 0.000425 0.005320 9.48334 5.35672 9.37687 0.013102 -0.000425 0.005320 1.25224 9.92536 8.96989 0.002718 -0.001095 0.000869 1.25224 6.13024 8.96989 0.002718 0.001095 0.000869 7.11941 2.16334 1.83596 -0.001669 -0.005895 -0.000224 7.11941 13.89226 1.83596 -0.001669 0.005895 -0.000224 6.73518 3.70392 1.50580 -0.003149 0.006479 0.002345 6.73518 12.35168 1.50580 -0.003149 -0.006479 0.002345 5.69995 0.00000 3.87668 0.002983 0.000000 0.005763 0.14566 0.00000 11.88574 -0.040208 0.000000 0.013133 4.37337 0.00000 4.72224 0.000726 0.000000 0.008474 1.70445 0.00000 12.04945 -0.022050 0.000000 -0.001863 ----------------------------------------------------------------------------------- total drift: -0.020162 -0.000000 0.012154 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4679139636 eV energy without entropy= -680.4679139636 energy(sigma->0) = -680.46791396 d Force = 0.2022255E-03[ 0.334E-04, 0.371E-03] d Energy = 0.2336696E-03-0.314E-04 d Force = 0.2952213E+01[ 0.295E+01, 0.295E+01] d Ewald = 0.2952213E+01-0.381E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3336220E-03 (-0.2248889E-01) number of electron 560.0000007 magnetization augmentation part 34.9585094 magnetization free energy = -0.670935938753E+03 energy without entropy= -0.670935938753E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.4554257E-03 (-0.5427404E-03) number of electron 560.0000007 magnetization augmentation part 34.9584002 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0080 1.0080 free energy = -0.670936394179E+03 energy without entropy= -0.670936394179E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3668072E-04 (-0.1544545E-04) number of electron 560.0000007 magnetization augmentation part 34.9583238 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4199 1.0147 1.8251 free energy = -0.670936357498E+03 energy without entropy= -0.670936357498E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1929708E-05 (-0.1020563E-04) number of electron 560.0000007 magnetization augmentation part 34.9585305 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3471 2.1030 0.9692 0.9692 free energy = -0.670936355568E+03 energy without entropy= -0.670936355568E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.3037712E-06 (-0.1691891E-05) number of electron 560.0000007 magnetization augmentation part 34.9585305 magnetization free energy = -0.670936355264E+03 energy without entropy= -0.670936355264E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1037 2 -39.8152 3 -39.5841 4 -39.5841 5 -39.9227 6 -40.5856 7 -40.4975 8 -40.4975 9 -44.2088 10 -44.2088 11 -42.3964 12 -42.3964 13 -42.3455 14 -42.3794 15 -42.3136 16 -42.3136 17 -99.0772 18 -99.0772 19 -98.7387 20 -98.7387 21 -97.1128 22 -97.1128 23 -97.2069 24 -97.2069 25 -98.1819 26 -98.3749 27 -98.1906 28 -98.1906 29 -98.1027 30 -97.5072 31 -98.1368 32 -98.1368 33 -78.2835 34 -78.2835 35 -78.5328 36 -78.5328 37 -78.5188 38 -78.5188 39 -78.6897 40 -78.6897 41 -78.2844 42 -78.2844 43 -78.4206 44 -78.4206 45 -78.9716 46 -78.9716 47 -78.2649 48 -78.2649 49 -79.3867 50 -80.3032 51 -80.3032 52 -78.9187 53 -78.9187 54 -79.0293 55 -79.0293 56 -79.9828 57 -79.9828 58 -77.0130 59 -77.0130 60 -76.8932 61 -76.8932 62 -76.8375 63 -76.8375 64 -76.9994 65 -76.9994 66 -77.1923 67 -77.1923 68 -76.9226 69 -76.9226 70 -76.1966 71 -76.1966 72 -76.2780 73 -76.2780 74 -78.5420 75 -78.6428 76 -77.9860 77 -80.2093 78 -80.2093 79 -78.1470 80 -78.1470 81 -78.5315 82 -78.5315 83 -80.3631 84 -80.3631 85 -79.5615 86 -77.9442 87 -43.4459 88 -43.2147 89 -43.3144 90 -43.3144 91 -43.5416 92 -43.5416 93 -42.7821 94 -42.7821 95 -42.4237 96 -42.4237 97 -42.4478 98 -42.4478 99 -42.9085 100 -42.9085 101 -43.6295 102 -43.6295 103 -42.6398 104 -42.6398 105 -42.3611 106 -42.5096 107 -42.3578 108 -40.8702 109 -42.5780 110 -42.2737 111 -43.2177 112 -43.2177 113 -43.3980 114 -43.3980 115 -41.7453 116 -41.7453 117 -41.4280 118 -41.4280 119 -42.1485 120 -42.1485 121 -41.3607 122 -41.3607 123 -43.6813 124 -43.6813 125 -43.7901 126 -43.7901 127 -42.8965 128 -41.7429 129 -43.4411 130 -42.0251 E-fermi : -2.6573 XC(G=0): -3.8750 alpha+bet : -3.0568 Fermi energy: -2.6573014040 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8045 2.00000 2 -33.3005 2.00000 3 -33.2199 2.00000 4 -33.2198 2.00000 5 -32.6386 2.00000 6 -32.5432 2.00000 7 -32.3270 2.00000 8 -32.3266 2.00000 9 -27.5071 2.00000 10 -27.4999 2.00000 11 -27.1052 2.00000 12 -27.0976 2.00000 13 -25.5650 2.00000 14 -25.5587 2.00000 15 -25.4570 2.00000 16 -25.4515 2.00000 17 -24.9985 2.00000 18 -24.9966 2.00000 19 -24.7908 2.00000 20 -24.7878 2.00000 21 -24.7534 2.00000 22 -24.7516 2.00000 23 -24.5004 2.00000 24 -24.4987 2.00000 25 -24.2356 2.00000 26 -24.1024 2.00000 27 -23.7418 2.00000 28 -23.7125 2.00000 29 -23.7029 2.00000 30 -23.6876 2.00000 31 -23.4028 2.00000 32 -23.3489 2.00000 33 -23.3377 2.00000 34 -23.3086 2.00000 35 -23.3049 2.00000 36 -23.2680 2.00000 37 -23.1941 2.00000 38 -23.1793 2.00000 39 -23.0917 2.00000 40 -23.0851 2.00000 41 -23.0244 2.00000 42 -22.9685 2.00000 43 -22.9100 2.00000 44 -22.8931 2.00000 45 -22.8500 2.00000 46 -22.7700 2.00000 47 -22.7655 2.00000 48 -22.7505 2.00000 49 -22.7441 2.00000 50 -22.4117 2.00000 51 -21.4891 2.00000 52 -21.4783 2.00000 53 -21.4107 2.00000 54 -21.4059 2.00000 55 -21.3627 2.00000 56 -21.3478 2.00000 57 -21.3275 2.00000 58 -21.3079 2.00000 59 -21.2711 2.00000 60 -21.2613 2.00000 61 -21.2489 2.00000 62 -21.2322 2.00000 63 -18.0086 2.00000 64 -17.8922 2.00000 65 -17.8233 2.00000 66 -17.7905 2.00000 67 -17.7749 2.00000 68 -17.6813 2.00000 69 -17.6673 2.00000 70 -17.3181 2.00000 71 -17.2452 2.00000 72 -17.1762 2.00000 73 -17.1542 2.00000 74 -16.8289 2.00000 75 -16.7833 2.00000 76 -16.7633 2.00000 77 -16.7374 2.00000 78 -16.7225 2.00000 79 -16.7140 2.00000 80 -16.6490 2.00000 81 -16.6474 2.00000 82 -16.5388 2.00000 83 -16.1653 2.00000 84 -16.1549 2.00000 85 -16.0790 2.00000 86 -16.0666 2.00000 87 -16.0439 2.00000 88 -16.0248 2.00000 89 -15.8889 2.00000 90 -15.8719 2.00000 91 -15.8504 2.00000 92 -15.8429 2.00000 93 -15.8305 2.00000 94 -15.8252 2.00000 95 -13.4714 2.00000 96 -13.3164 2.00000 97 -13.1989 2.00000 98 -13.1163 2.00000 99 -12.9962 2.00000 100 -12.8248 2.00000 101 -12.6545 2.00000 102 -12.5561 2.00000 103 -12.4035 2.00000 104 -12.3532 2.00000 105 -12.2313 2.00000 106 -12.2190 2.00000 107 -12.1854 2.00000 108 -12.0219 2.00000 109 -11.8540 2.00000 110 -11.8439 2.00000 111 -11.7334 2.00000 112 -11.6676 2.00000 113 -11.6604 2.00000 114 -11.6050 2.00000 115 -11.5447 2.00000 116 -11.3578 2.00000 117 -11.3216 2.00000 118 -11.1794 2.00000 119 -11.0896 2.00000 120 -11.0232 2.00000 121 -10.9636 2.00000 122 -10.9562 2.00000 123 -10.8900 2.00000 124 -10.8488 2.00000 125 -10.7565 2.00000 126 -10.7509 2.00000 127 -10.7036 2.00000 128 -10.6594 2.00000 129 -10.5933 2.00000 130 -10.5870 2.00000 131 -10.4964 2.00000 132 -10.4123 2.00000 133 -10.4044 2.00000 134 -10.2130 2.00000 135 -10.1729 2.00000 136 -10.0979 2.00000 137 -10.0833 2.00000 138 -10.0514 2.00000 139 -9.9592 2.00000 140 -9.9393 2.00000 141 -9.6956 2.00000 142 -9.6562 2.00000 143 -9.5342 2.00000 144 -9.4188 2.00000 145 -9.3705 2.00000 146 -9.3697 2.00000 147 -9.3457 2.00000 148 -9.2739 2.00000 149 -9.2380 2.00000 150 -8.9758 2.00000 151 -8.9668 2.00000 152 -8.9045 2.00000 153 -8.8904 2.00000 154 -8.6963 2.00000 155 -8.4048 2.00000 156 -8.3696 2.00000 157 -8.3498 2.00000 158 -8.3154 2.00000 159 -8.2188 2.00000 160 -8.1593 2.00000 161 -8.0467 2.00000 162 -8.0065 2.00000 163 -7.9642 2.00000 164 -7.8973 2.00000 165 -7.8913 2.00000 166 -7.8363 2.00000 167 -7.8041 2.00000 168 -7.7696 2.00000 169 -7.7363 2.00000 170 -7.6590 2.00000 171 -7.6565 2.00000 172 -7.5810 2.00000 173 -7.5044 2.00000 174 -7.4534 2.00000 175 -7.4462 2.00000 176 -7.3353 2.00000 177 -7.3267 2.00000 178 -7.2848 2.00000 179 -7.2811 2.00000 180 -7.2411 2.00000 181 -7.2203 2.00000 182 -7.2009 2.00000 183 -7.1752 2.00000 184 -7.1061 2.00000 185 -7.0754 2.00000 186 -7.0642 2.00000 187 -6.9980 2.00000 188 -6.9781 2.00000 189 -6.9287 2.00000 190 -6.9070 2.00000 191 -6.8991 2.00000 192 -6.8335 2.00000 193 -6.7585 2.00000 194 -6.7106 2.00000 195 -6.6933 2.00000 196 -6.6510 2.00000 197 -6.6162 2.00000 198 -6.5448 2.00000 199 -6.4449 2.00000 200 -6.4270 2.00000 201 -6.4261 2.00000 202 -6.3468 2.00000 203 -6.2416 2.00000 204 -6.2283 2.00000 205 -6.2045 2.00000 206 -6.1325 2.00000 207 -6.1189 2.00000 208 -6.0904 2.00000 209 -6.0808 2.00000 210 -6.0679 2.00000 211 -6.0516 2.00000 212 -6.0322 2.00000 213 -6.0264 2.00000 214 -6.0104 2.00000 215 -6.0097 2.00000 216 -5.9823 2.00000 217 -5.9576 2.00000 218 -5.9334 2.00000 219 -5.9237 2.00000 220 -5.8875 2.00000 221 -5.8833 2.00000 222 -5.8788 2.00000 223 -5.8272 2.00000 224 -5.8186 2.00000 225 -5.7904 2.00000 226 -5.7796 2.00000 227 -5.7682 2.00000 228 -5.7330 2.00000 229 -5.7102 2.00000 230 -5.6858 2.00000 231 -5.6572 2.00000 232 -5.6369 2.00000 233 -5.6312 2.00000 234 -5.5390 2.00000 235 -5.5139 2.00000 236 -5.4672 2.00000 237 -5.4052 2.00000 238 -5.3143 2.00000 239 -5.2877 2.00000 240 -5.2567 2.00000 241 -5.2094 2.00000 242 -5.1801 2.00000 243 -5.1528 2.00000 244 -5.1407 2.00000 245 -5.1357 2.00000 246 -5.1003 2.00000 247 -5.0926 2.00000 248 -5.0840 2.00000 249 -5.0605 2.00000 250 -5.0421 2.00000 251 -5.0184 2.00000 252 -5.0164 2.00000 253 -4.9913 2.00000 254 -4.9910 2.00000 255 -4.9662 2.00000 256 -4.9209 2.00000 257 -4.8784 2.00000 258 -4.8287 2.00000 259 -4.8100 2.00000 260 -4.7958 2.00000 261 -4.7889 2.00000 262 -4.7397 2.00000 263 -4.7350 2.00000 264 -4.7067 2.00000 265 -4.6819 2.00000 266 -4.5775 2.00000 267 -4.4707 2.00000 268 -4.3528 2.00000 269 -3.8970 2.00000 270 -3.7244 2.00000 271 -3.6128 2.00000 272 -3.4736 2.00000 273 -3.1382 2.00000 274 -3.0833 2.00000 275 -3.0830 2.00000 276 -3.0547 2.00000 277 -3.0332 2.00000 278 -2.9528 2.00000 279 -2.9246 2.00000 280 -2.9079 2.00000 281 -0.5649 0.00000 282 0.2181 0.00000 283 0.2559 0.00000 284 0.7007 0.00000 285 1.1257 0.00000 286 1.1735 0.00000 287 1.1985 0.00000 288 1.3575 0.00000 289 1.4608 0.00000 290 1.5537 0.00000 291 1.7208 0.00000 292 1.7563 0.00000 293 1.8159 0.00000 294 1.8521 0.00000 295 1.9715 0.00000 296 2.0408 0.00000 297 2.0847 0.00000 298 2.1806 0.00000 299 2.2340 0.00000 300 2.2496 0.00000 301 2.3434 0.00000 302 2.3824 0.00000 303 2.4352 0.00000 304 2.4721 0.00000 305 2.5765 0.00000 306 2.6377 0.00000 307 2.6978 0.00000 308 2.7799 0.00000 309 2.7939 0.00000 310 2.8038 0.00000 311 2.8530 0.00000 312 2.8681 0.00000 313 2.9033 0.00000 314 2.9653 0.00000 315 3.0492 0.00000 316 3.0563 0.00000 317 3.1371 0.00000 318 3.1632 0.00000 319 3.1775 0.00000 320 3.1968 0.00000 321 3.2864 0.00000 322 3.2884 0.00000 323 3.3368 0.00000 324 3.3790 0.00000 325 3.4231 0.00000 326 3.4257 0.00000 327 3.4996 0.00000 328 3.5018 0.00000 329 3.5561 0.00000 330 3.5576 0.00000 331 3.6141 0.00000 332 3.6657 0.00000 333 3.6681 0.00000 334 3.7167 0.00000 335 3.7260 0.00000 336 3.7498 0.00000 337 3.7861 0.00000 338 3.8233 0.00000 339 3.8733 0.00000 340 3.8915 0.00000 341 3.9298 0.00000 342 3.9330 0.00000 343 3.9932 0.00000 344 4.0147 0.00000 345 4.0277 0.00000 346 4.0485 0.00000 347 4.0540 0.00000 348 4.0874 0.00000 349 4.1183 0.00000 350 4.1298 0.00000 351 4.1808 0.00000 352 4.1838 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8045 2.00000 2 -33.3005 2.00000 3 -33.2199 2.00000 4 -33.2198 2.00000 5 -32.6386 2.00000 6 -32.5432 2.00000 7 -32.3270 2.00000 8 -32.3266 2.00000 9 -27.5070 2.00000 10 -27.4998 2.00000 11 -27.1054 2.00000 12 -27.0977 2.00000 13 -25.5643 2.00000 14 -25.5579 2.00000 15 -25.4578 2.00000 16 -25.4523 2.00000 17 -24.9986 2.00000 18 -24.9967 2.00000 19 -24.7908 2.00000 20 -24.7879 2.00000 21 -24.7535 2.00000 22 -24.7517 2.00000 23 -24.5000 2.00000 24 -24.4983 2.00000 25 -24.2356 2.00000 26 -24.1025 2.00000 27 -23.7409 2.00000 28 -23.7116 2.00000 29 -23.7055 2.00000 30 -23.6898 2.00000 31 -23.4022 2.00000 32 -23.3478 2.00000 33 -23.3351 2.00000 34 -23.3094 2.00000 35 -23.3038 2.00000 36 -23.2679 2.00000 37 -23.1944 2.00000 38 -23.1796 2.00000 39 -23.0894 2.00000 40 -23.0837 2.00000 41 -23.0244 2.00000 42 -22.9697 2.00000 43 -22.9126 2.00000 44 -22.8947 2.00000 45 -22.8499 2.00000 46 -22.7695 2.00000 47 -22.7648 2.00000 48 -22.7515 2.00000 49 -22.7450 2.00000 50 -22.4117 2.00000 51 -21.4860 2.00000 52 -21.4754 2.00000 53 -21.3992 2.00000 54 -21.3976 2.00000 55 -21.3657 2.00000 56 -21.3486 2.00000 57 -21.3375 2.00000 58 -21.3164 2.00000 59 -21.2728 2.00000 60 -21.2632 2.00000 61 -21.2488 2.00000 62 -21.2323 2.00000 63 -18.0119 2.00000 64 -17.8922 2.00000 65 -17.8235 2.00000 66 -17.7836 2.00000 67 -17.7752 2.00000 68 -17.6897 2.00000 69 -17.6758 2.00000 70 -17.3175 2.00000 71 -17.2449 2.00000 72 -17.1531 2.00000 73 -17.1448 2.00000 74 -16.8289 2.00000 75 -16.7830 2.00000 76 -16.7633 2.00000 77 -16.7367 2.00000 78 -16.7227 2.00000 79 -16.7156 2.00000 80 -16.6479 2.00000 81 -16.6468 2.00000 82 -16.5593 2.00000 83 -16.1642 2.00000 84 -16.1556 2.00000 85 -16.0792 2.00000 86 -16.0681 2.00000 87 -16.0446 2.00000 88 -16.0247 2.00000 89 -15.8881 2.00000 90 -15.8722 2.00000 91 -15.8503 2.00000 92 -15.8411 2.00000 93 -15.8312 2.00000 94 -15.8253 2.00000 95 -13.4221 2.00000 96 -13.2657 2.00000 97 -13.1892 2.00000 98 -13.1208 2.00000 99 -13.0564 2.00000 100 -12.9083 2.00000 101 -12.6509 2.00000 102 -12.5559 2.00000 103 -12.4003 2.00000 104 -12.3511 2.00000 105 -12.2326 2.00000 106 -12.2184 2.00000 107 -12.1853 2.00000 108 -12.0197 2.00000 109 -11.8786 2.00000 110 -11.8730 2.00000 111 -11.7522 2.00000 112 -11.6558 2.00000 113 -11.6266 2.00000 114 -11.5349 2.00000 115 -11.5284 2.00000 116 -11.3521 2.00000 117 -11.3295 2.00000 118 -11.2051 2.00000 119 -11.0986 2.00000 120 -11.0615 2.00000 121 -10.9296 2.00000 122 -10.9052 2.00000 123 -10.8969 2.00000 124 -10.8457 2.00000 125 -10.8040 2.00000 126 -10.8001 2.00000 127 -10.7446 2.00000 128 -10.6575 2.00000 129 -10.5816 2.00000 130 -10.5700 2.00000 131 -10.4392 2.00000 132 -10.4270 2.00000 133 -10.3794 2.00000 134 -10.1789 2.00000 135 -10.1669 2.00000 136 -10.0914 2.00000 137 -10.0900 2.00000 138 -10.0545 2.00000 139 -9.9722 2.00000 140 -9.9348 2.00000 141 -9.7146 2.00000 142 -9.6784 2.00000 143 -9.5451 2.00000 144 -9.4218 2.00000 145 -9.4083 2.00000 146 -9.3508 2.00000 147 -9.3106 2.00000 148 -9.2743 2.00000 149 -9.1260 2.00000 150 -9.0392 2.00000 151 -8.9728 2.00000 152 -8.9390 2.00000 153 -8.8878 2.00000 154 -8.6709 2.00000 155 -8.4526 2.00000 156 -8.4030 2.00000 157 -8.3746 2.00000 158 -8.2943 2.00000 159 -8.2127 2.00000 160 -8.1551 2.00000 161 -7.9914 2.00000 162 -7.9844 2.00000 163 -7.9569 2.00000 164 -7.9506 2.00000 165 -7.9165 2.00000 166 -7.8376 2.00000 167 -7.7692 2.00000 168 -7.7615 2.00000 169 -7.7296 2.00000 170 -7.6439 2.00000 171 -7.6351 2.00000 172 -7.5685 2.00000 173 -7.4978 2.00000 174 -7.4841 2.00000 175 -7.4727 2.00000 176 -7.4093 2.00000 177 -7.3909 2.00000 178 -7.2826 2.00000 179 -7.2307 2.00000 180 -7.2108 2.00000 181 -7.1739 2.00000 182 -7.1601 2.00000 183 -7.1203 2.00000 184 -7.0797 2.00000 185 -7.0616 2.00000 186 -7.0439 2.00000 187 -7.0227 2.00000 188 -6.9417 2.00000 189 -6.9387 2.00000 190 -6.8901 2.00000 191 -6.8888 2.00000 192 -6.8167 2.00000 193 -6.8156 2.00000 194 -6.7243 2.00000 195 -6.7191 2.00000 196 -6.6979 2.00000 197 -6.6627 2.00000 198 -6.5429 2.00000 199 -6.4551 2.00000 200 -6.4015 2.00000 201 -6.3497 2.00000 202 -6.3143 2.00000 203 -6.2776 2.00000 204 -6.2263 2.00000 205 -6.1957 2.00000 206 -6.1516 2.00000 207 -6.1122 2.00000 208 -6.0928 2.00000 209 -6.0584 2.00000 210 -6.0465 2.00000 211 -6.0364 2.00000 212 -6.0354 2.00000 213 -6.0251 2.00000 214 -6.0073 2.00000 215 -5.9934 2.00000 216 -5.9904 2.00000 217 -5.9754 2.00000 218 -5.9660 2.00000 219 -5.9387 2.00000 220 -5.9121 2.00000 221 -5.8747 2.00000 222 -5.8644 2.00000 223 -5.8537 2.00000 224 -5.8182 2.00000 225 -5.7940 2.00000 226 -5.7711 2.00000 227 -5.7709 2.00000 228 -5.7602 2.00000 229 -5.7267 2.00000 230 -5.6952 2.00000 231 -5.6787 2.00000 232 -5.6313 2.00000 233 -5.6093 2.00000 234 -5.4992 2.00000 235 -5.4833 2.00000 236 -5.4631 2.00000 237 -5.3923 2.00000 238 -5.3372 2.00000 239 -5.2779 2.00000 240 -5.2722 2.00000 241 -5.1876 2.00000 242 -5.1775 2.00000 243 -5.1701 2.00000 244 -5.1550 2.00000 245 -5.1528 2.00000 246 -5.1169 2.00000 247 -5.1151 2.00000 248 -5.1005 2.00000 249 -5.0815 2.00000 250 -5.0523 2.00000 251 -5.0430 2.00000 252 -5.0153 2.00000 253 -5.0098 2.00000 254 -4.9635 2.00000 255 -4.9136 2.00000 256 -4.9093 2.00000 257 -4.8851 2.00000 258 -4.8783 2.00000 259 -4.8224 2.00000 260 -4.8061 2.00000 261 -4.7851 2.00000 262 -4.7498 2.00000 263 -4.7379 2.00000 264 -4.7070 2.00000 265 -4.6905 2.00000 266 -4.5753 2.00000 267 -4.4701 2.00000 268 -4.3553 2.00000 269 -3.8435 2.00000 270 -3.6776 2.00000 271 -3.6591 2.00000 272 -3.5206 2.00000 273 -3.1414 2.00000 274 -3.0891 2.00000 275 -3.0793 2.00000 276 -3.0607 2.00000 277 -3.0088 2.00000 278 -2.9419 2.00000 279 -2.9390 2.00000 280 -2.9207 2.00000 281 -0.0735 0.00000 282 -0.0404 0.00000 283 0.5451 0.00000 284 0.7166 0.00000 285 0.7456 0.00000 286 0.9008 0.00000 287 0.9349 0.00000 288 1.2257 0.00000 289 1.6093 0.00000 290 1.7101 0.00000 291 1.7203 0.00000 292 1.7743 0.00000 293 1.8618 0.00000 294 1.8864 0.00000 295 1.9668 0.00000 296 2.0784 0.00000 297 2.1153 0.00000 298 2.1457 0.00000 299 2.2235 0.00000 300 2.3475 0.00000 301 2.3750 0.00000 302 2.4197 0.00000 303 2.5097 0.00000 304 2.5469 0.00000 305 2.5887 0.00000 306 2.6390 0.00000 307 2.6848 0.00000 308 2.6859 0.00000 309 2.7679 0.00000 310 2.7954 0.00000 311 2.8297 0.00000 312 2.8952 0.00000 313 2.9150 0.00000 314 2.9958 0.00000 315 3.0303 0.00000 316 3.0889 0.00000 317 3.1665 0.00000 318 3.1700 0.00000 319 3.2183 0.00000 320 3.2235 0.00000 321 3.2413 0.00000 322 3.2651 0.00000 323 3.2693 0.00000 324 3.3561 0.00000 325 3.3878 0.00000 326 3.4182 0.00000 327 3.4480 0.00000 328 3.4710 0.00000 329 3.5330 0.00000 330 3.5784 0.00000 331 3.6087 0.00000 332 3.6474 0.00000 333 3.6693 0.00000 334 3.7264 0.00000 335 3.7507 0.00000 336 3.7551 0.00000 337 3.7723 0.00000 338 3.8028 0.00000 339 3.8073 0.00000 340 3.8099 0.00000 341 3.8699 0.00000 342 3.9000 0.00000 343 3.9081 0.00000 344 3.9300 0.00000 345 3.9695 0.00000 346 4.0447 0.00000 347 4.0526 0.00000 348 4.0901 0.00000 349 4.1103 0.00000 350 4.1206 0.00000 351 4.1617 0.00000 352 4.1696 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.096 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.096 -1.335 0.000 0.003 -0.002 0.000 0.003 -0.002 0.000 0.000 -18.263 -0.000 -0.000 -17.964 -0.000 -0.000 0.001 0.003 -0.000 -18.268 0.007 -0.000 -17.969 0.007 -0.001 -0.002 -0.000 0.007 -18.261 -0.000 0.007 -17.961 0.000 0.000 -17.964 -0.000 -0.000 -17.662 -0.000 -0.000 0.001 0.003 -0.000 -17.969 0.007 -0.000 -17.667 0.006 -0.001 -0.002 -0.000 0.007 -17.961 -0.000 0.006 -17.660 -0.000 -0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.000 -0.000 0.002 0.000 0.000 0.002 0.000 0.000 -0.003 -0.001 0.000 0.003 0.001 0.000 0.003 0.001 0.006 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.021 0.000 -0.047 0.022 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.197 0.000 -0.226 0.093 0.000 0.192 -0.079 0.000 0.000 -0.008 0.007 0.000 0.000 0.000 3.150 0.000 0.000 -1.139 0.000 0.000 0.057 -0.038 0.000 0.000 0.000 0.047 -0.226 0.000 2.634 0.362 0.000 -0.684 -0.291 0.000 0.000 -0.041 0.007 0.007 -0.021 0.093 0.000 0.362 3.155 0.000 -0.291 -1.125 0.000 0.000 -0.014 -0.025 -0.026 0.000 0.000 -1.139 0.000 0.000 1.138 0.000 0.000 -0.049 0.030 0.000 0.000 0.000 -0.047 0.192 0.000 -0.684 -0.291 0.000 0.744 0.222 0.000 0.000 0.033 -0.005 -0.006 0.022 -0.079 0.000 -0.291 -1.125 0.000 0.222 1.106 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.057 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.038 0.000 0.000 0.030 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.041 -0.014 0.000 0.033 0.012 0.000 0.000 0.005 -0.001 -0.000 -0.004 0.007 0.000 0.007 -0.025 0.000 -0.005 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.000 0.000 0.007 -0.026 0.000 -0.006 0.025 0.000 0.000 -0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130503 Edisp (eV): -9.53225 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127533.02686126804.80683************ -0.00000 -0.00000 710.26700 Hartree136532.01887136498.48170************ -0.00000 -0.00000 441.65034 E(xc) -2505.53233 -2509.40080 -2506.57934 -0.00000 0.00000 2.13799 Local ************************254914.54599 0.00000 -0.00000 -1102.99916 n-local -682.99800 -691.82505 -680.68503 -0.00000 0.00000 -2.73221 augment 154.27200 170.01655 156.10000 0.00000 -0.00000 -2.59713 Kinetic 10153.54774 10374.17816 10180.68809 0.00000 0.00000 -46.21150 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.68993 -11.22455 -8.36509 -0.00000 0.00000 0.42308 ------------------------------------------------------------------------------------- Total -5.37460 -5.96565 -3.73674 0.00000 0.00000 -0.06159 in kB -2.23427 -2.47998 -1.55340 0.00000 0.00000 -0.02561 external pressure = -2.09 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.608E+02 0.564E-11 0.133E+04 0.603E+02 0.187E-13 -.133E+04 0.596E+00 0.000E+00 -.135E+01 0.223E-02 -.409E-12 0.760E-05 -.496E+02 -.671E-11 0.872E+03 0.491E+02 0.143E-13 -.868E+03 0.487E+00 0.000E+00 -.320E+01 0.108E-02 0.552E-12 0.120E-02 0.875E+02 -.650E+02 0.673E+03 -.877E+02 0.646E+02 -.670E+03 0.123E+00 0.375E+00 -.244E+01 0.112E-02 0.456E-03 0.199E-02 0.875E+02 0.650E+02 0.673E+03 -.877E+02 -.646E+02 -.670E+03 0.123E+00 -.375E+00 -.244E+01 0.112E-02 -.456E-03 0.199E-02 -.850E+02 0.864E-12 0.773E+03 0.846E+02 -.191E-13 -.773E+03 0.351E+00 0.000E+00 -.611E+00 -.974E-03 -.880E-13 0.174E-02 -.595E+02 -.101E-11 0.135E+04 0.581E+02 -.178E-14 -.134E+04 0.129E+01 0.000E+00 -.253E+01 -.492E-03 0.441E-12 -.315E-03 -.526E+01 -.459E+02 0.135E+04 0.639E+01 0.463E+02 -.135E+04 -.104E+01 -.416E+00 -.306E+01 -.286E-02 -.969E-03 -.349E-03 -.526E+01 0.459E+02 0.135E+04 0.639E+01 -.463E+02 -.135E+04 -.104E+01 0.416E+00 -.306E+01 -.286E-02 0.969E-03 -.349E-03 -.538E+01 0.212E+02 0.231E+03 0.506E+01 -.205E+02 -.230E+03 0.327E+00 -.636E+00 -.108E+01 0.888E-04 -.287E-03 0.298E-03 -.538E+01 -.212E+02 0.231E+03 0.506E+01 0.205E+02 -.230E+03 0.327E+00 0.636E+00 -.108E+01 0.888E-04 0.287E-03 0.298E-03 -.136E+02 0.649E+01 -.130E+03 0.135E+02 -.589E+01 0.131E+03 0.686E-01 -.598E+00 -.192E+01 -.308E-03 0.704E-04 0.687E-03 -.136E+02 -.649E+01 -.130E+03 0.135E+02 0.589E+01 0.131E+03 0.686E-01 0.598E+00 -.192E+01 -.308E-03 -.704E-04 0.687E-03 0.108E+02 -.374E-12 -.153E+03 -.111E+02 0.140E-13 0.154E+03 0.302E+00 0.000E+00 -.149E+01 0.461E-03 -.198E-12 0.705E-03 0.510E+01 0.147E-11 -.137E+03 -.482E+01 0.459E-14 0.138E+03 -.295E+00 0.000E+00 -.126E+01 -.381E-03 0.257E-13 0.599E-03 -.604E+00 0.184E+02 -.152E+03 0.325E+00 -.183E+02 0.154E+03 0.272E+00 -.584E-01 -.187E+01 0.204E-03 -.611E-04 0.601E-03 -.604E+00 -.184E+02 -.152E+03 0.325E+00 0.183E+02 0.154E+03 0.272E+00 0.584E-01 -.187E+01 0.204E-03 0.611E-04 0.601E-03 0.554E+01 0.272E+02 0.782E+02 -.578E+01 -.292E+02 -.742E+02 0.237E+00 0.200E+01 -.412E+01 0.162E-02 -.131E-02 0.213E-02 0.554E+01 -.272E+02 0.782E+02 -.578E+01 0.292E+02 -.742E+02 0.237E+00 -.200E+01 -.412E+01 0.162E-02 0.131E-02 0.213E-02 -.229E+01 0.124E+02 0.108E+03 0.362E+01 -.130E+02 -.107E+03 -.133E+01 0.603E+00 -.556E+00 -.408E-03 0.395E-03 0.111E-02 -.229E+01 -.124E+02 0.108E+03 0.362E+01 0.130E+02 -.107E+03 -.133E+01 -.603E+00 -.556E+00 -.408E-03 -.395E-03 0.111E-02 0.218E+02 0.432E+02 -.860E+03 -.201E+02 -.437E+02 0.867E+03 -.174E+01 0.499E+00 -.686E+01 0.133E-02 -.279E-03 0.283E-02 0.218E+02 -.432E+02 -.860E+03 -.201E+02 0.437E+02 0.867E+03 -.174E+01 -.499E+00 -.686E+01 0.133E-02 0.279E-03 0.283E-02 -.703E+01 0.154E+02 -.846E+03 0.784E+01 -.141E+02 0.854E+03 -.833E+00 -.133E+01 -.771E+01 -.550E-03 0.143E-02 -.349E-03 -.703E+01 -.154E+02 -.846E+03 0.784E+01 0.141E+02 0.854E+03 -.833E+00 0.133E+01 -.771E+01 -.550E-03 -.143E-02 -.349E-03 0.127E+02 0.620E-11 0.864E+03 -.126E+02 -.230E-13 -.865E+03 -.169E+00 0.000E+00 0.108E+00 -.160E-02 -.737E-13 -.257E-03 -.664E+02 -.534E-11 0.287E+03 0.665E+02 -.104E-13 -.286E+03 -.157E+00 0.000E+00 -.794E+00 0.290E-02 0.984E-12 0.116E-02 -.481E+02 -.545E+02 0.622E+03 0.486E+02 0.548E+02 -.621E+03 -.337E+00 -.242E+00 -.693E+00 -.158E-02 -.114E-05 0.513E-03 -.481E+02 0.545E+02 0.622E+03 0.486E+02 -.548E+02 -.621E+03 -.337E+00 0.242E+00 -.693E+00 -.158E-02 0.114E-05 0.513E-03 0.130E+02 0.157E-12 0.100E+04 -.125E+02 -.204E-13 -.100E+04 -.602E+00 0.000E+00 0.558E+00 0.718E-03 0.182E-12 -.134E-03 0.275E+02 -.167E-11 0.110E+04 -.280E+02 0.178E-13 -.110E+04 0.554E+00 0.000E+00 0.622E+00 -.546E-03 0.380E-12 0.864E-04 0.480E+02 -.341E+02 0.110E+04 -.486E+02 0.345E+02 -.110E+04 0.523E+00 -.387E+00 0.102E+01 0.158E-02 0.237E-03 -.924E-03 0.480E+02 0.341E+02 0.110E+04 -.486E+02 -.345E+02 -.110E+04 0.523E+00 0.387E+00 0.102E+01 0.158E-02 -.237E-03 -.924E-03 -.141E+03 -.142E+03 -.143E+03 0.166E+03 0.171E+03 0.161E+03 -.257E+02 -.289E+02 -.182E+02 -.717E-03 -.153E-02 0.149E-02 -.141E+03 0.142E+03 -.143E+03 0.166E+03 -.171E+03 0.161E+03 -.257E+02 0.289E+02 -.182E+02 -.717E-03 0.153E-02 0.149E-02 -.128E+03 0.246E+03 -.288E+02 0.155E+03 -.282E+03 0.346E+02 -.270E+02 0.359E+02 -.582E+01 0.487E-03 -.967E-03 0.211E-02 -.128E+03 -.246E+03 -.288E+02 0.155E+03 0.282E+03 0.346E+02 -.270E+02 -.359E+02 -.582E+01 0.487E-03 0.967E-03 0.211E-02 0.235E+03 0.626E+02 -.131E+03 -.278E+03 -.692E+02 0.147E+03 0.425E+02 0.654E+01 -.160E+02 0.916E-03 -.902E-03 0.178E-02 0.235E+03 -.626E+02 -.131E+03 -.278E+03 0.692E+02 0.147E+03 0.425E+02 -.654E+01 -.160E+02 0.916E-03 0.902E-03 0.178E-02 -.900E+02 -.199E+03 -.858E+02 0.104E+03 0.238E+03 0.975E+02 -.141E+02 -.381E+02 -.117E+02 0.781E-03 -.895E-03 0.219E-02 -.900E+02 0.199E+03 -.858E+02 0.104E+03 -.238E+03 0.975E+02 -.141E+02 0.381E+02 -.117E+02 0.781E-03 0.895E-03 0.219E-02 -.605E+02 0.216E+03 -.636E+02 0.682E+02 -.256E+03 0.751E+02 -.769E+01 0.400E+02 -.116E+02 -.197E-02 0.413E-02 0.513E-03 -.605E+02 -.216E+03 -.636E+02 0.682E+02 0.256E+03 0.751E+02 -.769E+01 -.400E+02 -.116E+02 -.197E-02 -.413E-02 0.513E-03 0.202E+03 -.348E+02 0.109E+02 -.240E+03 0.465E+02 -.385E+01 0.375E+02 -.117E+02 -.707E+01 0.188E-02 -.154E-02 0.306E-03 0.202E+03 0.348E+02 0.109E+02 -.240E+03 -.465E+02 -.385E+01 0.375E+02 0.117E+02 -.707E+01 0.188E-02 0.154E-02 0.306E-03 0.155E+02 -.196E+02 0.611E+03 -.208E+02 0.302E+02 -.644E+03 0.529E+01 -.105E+02 0.329E+02 0.592E-03 -.998E-03 0.109E-02 0.155E+02 0.196E+02 0.611E+03 -.208E+02 -.302E+02 -.644E+03 0.529E+01 0.105E+02 0.329E+02 0.592E-03 0.998E-03 0.109E-02 -.676E+02 0.179E+02 0.653E+03 0.754E+02 -.169E+02 -.694E+03 -.783E+01 -.103E+01 0.412E+02 -.147E-02 0.931E-04 0.368E-02 -.676E+02 -.179E+02 0.653E+03 0.754E+02 0.169E+02 -.694E+03 -.783E+01 0.103E+01 0.412E+02 -.147E-02 -.931E-04 0.368E-02 0.130E+03 -.140E-13 -.166E+03 -.941E+02 -.104E-13 0.182E+03 -.362E+02 0.000E+00 -.159E+02 -.369E-02 0.528E-13 0.349E-02 -.371E+02 0.446E+02 0.627E+03 0.593E+02 -.270E+02 -.633E+03 -.222E+02 -.176E+02 0.554E+01 0.119E-02 -.152E-02 -.102E-03 -.371E+02 -.446E+02 0.627E+03 0.593E+02 0.270E+02 -.633E+03 -.222E+02 0.176E+02 0.554E+01 0.119E-02 0.152E-02 -.102E-03 -.187E+03 -.112E+03 -.222E+03 0.209E+03 0.110E+03 0.259E+03 -.221E+02 0.255E+01 -.368E+02 -.149E-02 0.886E-03 0.317E-02 -.187E+03 0.112E+03 -.222E+03 0.209E+03 -.110E+03 0.259E+03 -.221E+02 -.255E+01 -.368E+02 -.149E-02 -.886E-03 0.317E-02 -.225E+02 0.156E+03 -.304E+03 -.588E+01 -.148E+03 0.329E+03 0.284E+02 -.799E+01 -.255E+02 0.384E-02 -.411E-03 0.266E-02 -.225E+02 -.156E+03 -.304E+03 -.588E+01 0.148E+03 0.329E+03 0.284E+02 0.799E+01 -.255E+02 0.384E-02 0.411E-03 0.266E-02 0.483E+02 0.671E+02 0.541E+03 -.581E+02 -.423E+02 -.557E+03 0.993E+01 -.248E+02 0.160E+02 -.134E-02 0.492E-04 0.172E-02 0.483E+02 -.671E+02 0.541E+03 -.581E+02 0.423E+02 -.557E+03 0.993E+01 0.248E+02 0.160E+02 -.134E-02 -.492E-04 0.172E-02 0.730E+02 -.250E+03 -.647E+03 -.833E+02 0.284E+03 0.636E+03 0.103E+02 -.346E+02 0.117E+02 -.663E-03 0.210E-03 0.182E-03 0.730E+02 0.250E+03 -.647E+03 -.833E+02 -.284E+03 0.636E+03 0.103E+02 0.346E+02 0.117E+02 -.663E-03 -.210E-03 0.182E-03 0.133E+03 0.287E+03 -.749E+03 -.149E+03 -.321E+03 0.743E+03 0.162E+02 0.335E+02 0.626E+01 0.127E-02 -.187E-04 0.101E-02 0.133E+03 -.287E+03 -.749E+03 -.149E+03 0.321E+03 0.743E+03 0.162E+02 -.335E+02 0.626E+01 0.127E-02 0.187E-04 0.101E-02 -.261E+03 0.211E+02 -.653E+03 0.298E+03 -.160E+02 0.639E+03 -.362E+02 -.511E+01 0.136E+02 0.770E-03 -.419E-03 0.149E-02 -.261E+03 -.211E+02 -.653E+03 0.298E+03 0.160E+02 0.639E+03 -.362E+02 0.511E+01 0.136E+02 0.770E-03 0.419E-03 0.149E-02 0.184E+03 -.197E+03 -.724E+03 -.205E+03 0.225E+03 0.716E+03 0.209E+02 -.278E+02 0.825E+01 0.200E-02 -.862E-03 0.216E-02 0.184E+03 0.197E+03 -.724E+03 -.205E+03 -.225E+03 0.716E+03 0.209E+02 0.278E+02 0.825E+01 0.200E-02 0.862E-03 0.216E-02 0.134E+03 0.221E+03 -.661E+03 -.151E+03 -.247E+03 0.650E+03 0.170E+02 0.265E+02 0.110E+02 -.147E-02 0.364E-03 0.472E-03 0.134E+03 -.221E+03 -.661E+03 -.151E+03 0.247E+03 0.650E+03 0.170E+02 -.265E+02 0.110E+02 -.147E-02 -.364E-03 0.472E-03 -.280E+03 0.543E+02 -.748E+03 0.319E+03 -.618E+02 0.743E+03 -.400E+02 0.747E+01 0.513E+01 0.665E-03 0.992E-03 0.644E-03 -.280E+03 -.543E+02 -.748E+03 0.319E+03 0.618E+02 0.743E+03 -.400E+02 -.747E+01 0.513E+01 0.665E-03 -.992E-03 0.644E-03 -.521E+00 0.479E+02 -.125E+04 0.515E+01 -.468E+02 0.131E+04 -.465E+01 -.118E+01 -.531E+02 0.630E-03 0.463E-03 0.119E-02 -.521E+00 -.479E+02 -.125E+04 0.515E+01 0.468E+02 0.131E+04 -.465E+01 0.118E+01 -.531E+02 0.630E-03 -.463E-03 0.119E-02 0.330E+02 0.203E+02 -.125E+04 -.403E+02 -.211E+02 0.130E+04 0.724E+01 0.876E+00 -.536E+02 -.165E-02 0.925E-03 0.167E-02 0.330E+02 -.203E+02 -.125E+04 -.403E+02 0.211E+02 0.130E+04 0.724E+01 -.876E+00 -.536E+02 -.165E-02 -.925E-03 0.167E-02 -.129E+03 0.226E-11 -.597E+03 0.974E+02 0.263E-14 0.579E+03 0.312E+02 0.000E+00 0.184E+02 0.136E-02 0.202E-12 -.175E-02 0.139E+03 0.793E-12 -.260E+03 -.104E+03 -.396E-13 0.269E+03 -.355E+02 0.000E+00 -.861E+01 0.425E-03 -.261E-12 0.167E-02 -.144E+03 -.751E-12 -.570E+03 0.114E+03 -.314E-13 0.559E+03 0.306E+02 0.000E+00 0.107E+02 -.900E-03 -.467E-12 0.248E-02 -.208E+01 -.655E+02 0.901E+03 -.610E+01 0.979E+02 -.907E+03 0.821E+01 -.324E+02 0.571E+01 -.554E-03 0.548E-03 0.475E-03 -.208E+01 0.655E+02 0.901E+03 -.610E+01 -.979E+02 -.907E+03 0.821E+01 0.324E+02 0.571E+01 -.554E-03 -.548E-03 0.475E-03 0.124E+03 -.128E+03 -.572E+03 -.124E+03 0.128E+03 0.533E+03 -.671E+00 0.849E+00 0.383E+02 0.582E-04 -.984E-03 0.320E-03 0.124E+03 0.128E+03 -.572E+03 -.124E+03 -.128E+03 0.533E+03 -.671E+00 -.849E+00 0.383E+02 0.582E-04 0.984E-03 0.320E-03 0.101E+03 0.168E+03 -.541E+03 -.108E+03 -.169E+03 0.505E+03 0.730E+01 0.125E+01 0.355E+02 -.910E-03 0.360E-03 0.203E-02 0.101E+03 -.168E+03 -.541E+03 -.108E+03 0.169E+03 0.505E+03 0.730E+01 -.125E+01 0.355E+02 -.910E-03 -.360E-03 0.203E-02 0.139E+02 0.495E+01 0.865E+03 0.712E+01 0.479E+01 -.841E+03 -.211E+02 -.973E+01 -.238E+02 0.990E-03 0.715E-03 0.653E-03 0.139E+02 -.495E+01 0.865E+03 0.712E+01 -.479E+01 -.841E+03 -.211E+02 0.973E+01 -.238E+02 0.990E-03 -.715E-03 0.653E-03 0.619E+02 0.963E-12 0.276E+03 -.389E+02 -.115E-13 -.244E+03 -.230E+02 0.000E+00 -.322E+02 -.174E-02 0.890E-12 0.212E-02 -.134E+03 0.244E-11 -.944E+03 0.138E+03 -.124E-13 0.904E+03 -.377E+01 0.000E+00 0.399E+02 -.681E-02 -.630E-12 -.233E-03 0.410E+02 -.194E-12 0.883E+02 -.427E+02 0.491E-14 -.966E+02 0.173E+01 0.000E+00 0.831E+01 -.436E-03 0.635E-14 0.300E-03 0.905E+02 -.325E-12 -.905E+02 -.977E+02 -.173E-16 0.950E+02 0.714E+01 0.000E+00 -.457E+01 -.120E-03 0.434E-13 0.111E-03 0.534E+02 0.100E+02 0.150E+03 -.592E+02 -.102E+02 -.153E+03 0.577E+01 0.171E+00 0.377E+01 0.499E-03 0.194E-04 0.300E-03 0.534E+02 -.100E+02 0.150E+03 -.592E+02 0.102E+02 -.153E+03 0.577E+01 -.171E+00 0.377E+01 0.499E-03 -.194E-04 0.300E-03 -.138E+01 0.533E+02 0.307E+02 0.120E+01 -.585E+02 -.255E+02 0.160E+00 0.525E+01 -.518E+01 0.223E-03 0.477E-04 0.165E-03 -.138E+01 -.533E+02 0.307E+02 0.120E+01 0.585E+02 -.255E+02 0.160E+00 -.525E+01 -.518E+01 0.223E-03 -.477E-04 0.165E-03 -.426E+02 -.731E+01 0.730E+02 0.455E+02 0.571E+01 -.805E+02 -.284E+01 0.163E+01 0.755E+01 -.163E-03 0.170E-05 0.436E-03 -.426E+02 0.731E+01 0.730E+02 0.455E+02 -.571E+01 -.805E+02 -.284E+01 -.163E+01 0.755E+01 -.163E-03 -.170E-05 0.436E-03 0.201E+02 -.444E+02 -.177E+02 -.272E+02 0.477E+02 0.171E+02 0.706E+01 -.337E+01 0.560E+00 -.392E-04 -.948E-04 0.442E-03 0.201E+02 0.444E+02 -.177E+02 -.272E+02 -.477E+02 0.171E+02 0.706E+01 0.337E+01 0.560E+00 -.392E-04 0.948E-04 0.442E-03 -.646E+02 0.270E+02 -.650E+02 0.725E+02 -.260E+02 0.667E+02 -.784E+01 -.105E+01 -.175E+01 0.137E-03 -.513E-04 0.161E-03 -.646E+02 -.270E+02 -.650E+02 0.725E+02 0.260E+02 0.667E+02 -.784E+01 0.105E+01 -.175E+01 0.137E-03 0.513E-04 0.161E-03 -.409E+01 0.521E+02 0.523E+02 0.328E+01 -.560E+02 -.595E+02 0.859E+00 0.389E+01 0.725E+01 0.326E-03 -.600E-04 0.184E-03 -.409E+01 -.521E+02 0.523E+02 0.328E+01 0.560E+02 -.595E+02 0.859E+00 -.389E+01 0.725E+01 0.326E-03 0.600E-04 0.184E-03 0.896E+01 0.884E+02 0.979E+02 -.905E+01 -.963E+02 -.992E+02 0.110E+00 0.785E+01 0.133E+01 -.323E-03 0.203E-03 0.290E-03 0.896E+01 -.884E+02 0.979E+02 -.905E+01 0.963E+02 -.992E+02 0.110E+00 -.785E+01 0.133E+01 -.323E-03 -.203E-03 0.290E-03 -.150E+02 0.280E+01 0.139E+02 0.184E+02 -.164E+01 -.789E+01 -.346E+01 -.119E+01 -.598E+01 -.473E-03 -.115E-03 0.690E-04 -.150E+02 -.280E+01 0.139E+02 0.184E+02 0.164E+01 -.789E+01 -.346E+01 0.119E+01 -.598E+01 -.473E-03 0.115E-03 0.690E-04 -.349E+02 0.513E-13 -.219E+03 0.357E+02 -.151E-14 0.228E+03 -.749E+00 0.000E+00 -.850E+01 0.174E-03 0.518E-13 0.270E-03 -.946E+02 0.211E-12 -.571E+02 0.102E+03 0.781E-15 0.536E+02 -.779E+01 0.000E+00 0.353E+01 0.138E-03 0.975E-13 0.231E-03 0.440E+02 0.379E-12 0.533E+02 -.467E+02 0.544E-14 -.609E+02 0.272E+01 0.000E+00 0.764E+01 0.194E-04 0.362E-13 0.257E-03 -.390E+02 -.951E-13 -.180E+03 0.400E+02 -.318E-14 0.187E+03 -.955E+00 0.000E+00 -.699E+01 -.246E-03 -.101E-12 -.729E-04 0.934E+02 -.127E-12 -.115E+03 -.100E+03 -.523E-14 0.120E+03 0.667E+01 0.000E+00 -.521E+01 -.309E-04 0.318E-14 0.282E-03 -.105E+03 0.354E-13 -.533E+02 0.113E+03 0.334E-14 0.496E+02 -.766E+01 0.000E+00 0.367E+01 -.305E-03 0.476E-14 0.341E-03 -.506E+02 0.219E+02 0.967E+02 0.557E+02 -.242E+02 -.929E+02 -.508E+01 0.234E+01 -.379E+01 -.198E-03 0.965E-04 0.192E-04 -.506E+02 -.219E+02 0.967E+02 0.557E+02 0.242E+02 -.929E+02 -.508E+01 -.234E+01 -.379E+01 -.198E-03 -.965E-04 0.192E-04 0.198E+02 0.490E+02 0.193E+03 -.219E+02 -.551E+02 -.197E+03 0.209E+01 0.611E+01 0.398E+01 -.387E-04 0.118E-03 0.258E-04 0.198E+02 -.490E+02 0.193E+03 -.219E+02 0.551E+02 -.197E+03 0.209E+01 -.611E+01 0.398E+01 -.387E-04 -.118E-03 0.258E-04 0.629E+02 -.188E+02 -.166E+03 -.696E+02 0.170E+02 0.170E+03 0.666E+01 0.186E+01 -.440E+01 -.138E-03 -.962E-04 0.143E-03 0.629E+02 0.188E+02 -.166E+03 -.696E+02 -.170E+02 0.170E+03 0.666E+01 -.186E+01 -.440E+01 -.138E-03 0.962E-04 0.143E-03 -.948E+01 -.460E+02 -.162E+03 0.152E+02 0.493E+02 0.166E+03 -.576E+01 -.336E+01 -.382E+01 0.106E-03 -.128E-03 0.192E-03 -.948E+01 0.460E+02 -.162E+03 0.152E+02 -.493E+02 0.166E+03 -.576E+01 0.336E+01 -.382E+01 0.106E-03 0.128E-03 0.192E-03 0.448E+02 0.159E+02 -.189E+03 -.494E+02 -.133E+02 0.195E+03 0.461E+01 -.266E+01 -.621E+01 -.147E-03 0.112E-03 0.256E-03 0.448E+02 -.159E+02 -.189E+03 -.494E+02 0.133E+02 0.195E+03 0.461E+01 0.266E+01 -.621E+01 -.147E-03 -.112E-03 0.256E-03 -.115E+02 0.501E+02 -.134E+03 0.171E+02 -.532E+02 0.136E+03 -.560E+01 0.316E+01 -.223E+01 -.972E-04 -.476E-06 0.207E-03 -.115E+02 -.501E+02 -.134E+03 0.171E+02 0.532E+02 0.136E+03 -.560E+01 -.316E+01 -.223E+01 -.972E-04 0.476E-06 0.207E-03 0.177E+02 0.694E+02 0.167E+03 -.190E+02 -.770E+02 -.169E+03 0.128E+01 0.756E+01 0.166E+01 0.108E-03 -.575E-04 -.143E-04 0.177E+02 -.694E+02 0.167E+03 -.190E+02 0.770E+02 -.169E+03 0.128E+01 -.756E+01 0.166E+01 0.108E-03 0.575E-04 -.143E-04 0.457E+02 -.371E+02 0.198E+03 -.502E+02 0.420E+02 -.202E+03 0.442E+01 -.488E+01 0.436E+01 0.225E-03 -.110E-04 0.242E-04 0.457E+02 0.371E+02 0.198E+03 -.502E+02 -.420E+02 -.202E+03 0.442E+01 0.488E+01 0.436E+01 0.225E-03 0.110E-04 0.242E-04 -.169E+02 0.196E-12 0.146E+03 0.197E+02 -.344E-14 -.153E+03 -.277E+01 0.000E+00 0.677E+01 0.512E-04 0.775E-13 0.278E-04 0.635E+02 0.142E-12 -.207E+03 -.710E+02 0.153E-14 0.211E+03 0.748E+01 0.000E+00 -.403E+01 0.569E-05 -.119E-12 -.158E-03 0.850E+02 -.181E-12 0.525E+02 -.932E+02 -.833E-15 -.530E+02 0.823E+01 0.000E+00 0.572E+00 0.705E-04 0.168E-12 0.257E-03 -.816E+02 -.365E-12 -.208E+03 0.880E+02 0.326E-15 0.214E+03 -.644E+01 0.000E+00 -.556E+01 0.232E-04 -.612E-13 0.107E-03 ----------------------------------------------------------------------------------------------- 0.661E+02 0.683E-10 0.131E+03 -.398E-12 0.615E-13 -.887E-11 -.661E+02 0.000E+00 -.131E+03 -.441E-03 -.779E-11 0.103E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.93878 8.02780 1.57305 0.006328 0.000000 -0.014406 4.45640 8.02780 4.09178 -0.003298 0.000000 -0.004606 5.59077 13.19503 4.55672 -0.000216 0.003450 -0.000557 5.59077 2.86057 4.55672 -0.000216 -0.003450 -0.000557 0.02889 0.00000 4.20547 -0.001252 0.000000 0.000875 3.41956 0.00000 1.34031 -0.005160 0.000000 0.001942 2.87501 4.95493 2.18411 -0.002629 -0.002716 0.000462 2.87501 11.10067 2.18411 -0.002629 0.002716 0.000462 8.87854 12.18251 3.26252 0.004936 0.003956 0.008020 8.87854 3.87309 3.26252 0.004936 -0.003956 0.008020 1.39495 12.18716 7.97583 0.007152 0.003507 0.004012 1.39495 3.86844 7.97583 0.007152 -0.003507 0.004012 8.39597 0.00000 8.23553 -0.002497 0.000000 -0.003102 3.46525 8.02780 7.98410 -0.003243 0.000000 -0.007973 6.15677 11.80514 8.21285 0.005332 0.004972 -0.003784 6.15677 4.25046 8.21285 0.005332 -0.004972 -0.003784 8.52769 13.35534 6.15754 -0.009310 0.006577 -0.010756 8.52769 2.70026 6.15754 -0.009310 -0.006577 -0.010756 3.78824 10.75459 5.94681 -0.015565 -0.010260 -0.003886 3.78824 5.30101 5.94681 -0.015565 0.010260 -0.003886 8.52530 13.27945 9.90096 -0.006258 0.007783 -0.011243 8.52530 2.77615 9.90096 -0.006258 -0.007783 -0.011243 3.56311 10.76186 9.81758 0.003603 -0.004028 -0.005037 3.56311 5.29374 9.81758 0.003603 0.004028 -0.005037 1.37805 8.02780 2.79489 -0.001543 0.000000 -0.010657 7.54530 8.02780 4.89851 0.004758 0.000000 -0.002722 2.77067 14.11996 3.69266 -0.001114 -0.001034 -0.000766 2.77067 1.93564 3.69266 -0.001114 0.001034 -0.000766 6.45443 0.00000 1.99285 0.002585 0.000000 -0.002727 0.41638 0.00000 1.02396 -0.002449 0.000000 0.000499 5.69501 5.70399 1.17926 -0.002085 0.006717 -0.003290 5.69501 10.35161 1.17926 -0.002085 -0.006717 -0.003290 4.74813 11.67057 6.60047 -0.004880 -0.005080 -0.006374 4.74813 4.38503 6.60047 -0.004880 0.005080 -0.006374 9.48935 12.27977 6.44301 -0.004898 0.005071 -0.000792 9.48935 3.77583 6.44301 -0.004898 -0.005071 -0.000792 7.18552 13.05865 6.66122 0.016907 -0.006561 0.003765 7.18552 2.99695 6.66122 0.016907 0.006561 0.003765 9.03176 14.68115 6.61271 0.013128 0.002983 0.008591 9.03176 1.37445 6.61271 0.013128 -0.002983 0.008591 3.97357 9.36181 6.41045 0.001681 -0.010946 0.005136 3.97357 6.69379 6.41045 0.001681 0.010946 0.005136 2.37757 11.21774 6.19752 -0.002308 0.015523 0.009284 2.37757 4.83786 6.19752 -0.002308 -0.015523 0.009284 8.41815 13.48575 4.62984 0.003767 -0.014047 -0.013203 8.41815 2.56985 4.62984 0.003767 0.014047 -0.013203 4.03435 10.78040 4.46685 0.012769 0.003166 0.001513 4.03435 5.27520 4.46685 0.012769 -0.003166 0.001513 1.50206 8.02780 7.11233 -0.002352 0.000000 0.006165 7.79874 10.50194 3.21002 -0.005804 -0.014858 -0.008610 7.79874 5.55366 3.21002 -0.005804 0.014858 -0.008610 2.08933 14.02269 7.10493 0.002910 0.002414 -0.002518 2.08933 2.03291 7.10493 0.002910 -0.002414 -0.002518 7.29123 10.13856 7.49547 0.006215 -0.013235 -0.002959 7.29123 5.91704 7.49547 0.006215 0.013235 -0.002959 0.80539 10.99478 4.00900 0.005327 0.001853 0.008607 0.80539 5.06082 4.00900 0.005327 -0.001853 0.008607 2.96790 11.99398 9.16726 -0.004171 -0.004089 0.001107 2.96790 4.06162 9.16726 -0.004171 0.004089 0.001107 7.74844 12.06657 9.42961 0.010205 0.001904 0.013811 7.74844 3.98903 9.42961 0.010205 -0.001904 0.013811 0.24412 13.24375 9.20283 -0.002542 -0.002074 0.003392 0.24412 2.81185 9.20283 -0.002542 0.002074 0.003392 7.77335 14.50483 9.38175 0.003125 0.014450 -0.003126 7.77335 1.55077 9.38175 0.003125 -0.014450 -0.003126 2.84703 9.56846 9.15303 0.000522 -0.000454 -0.001945 2.84703 6.48714 9.15303 0.000522 0.000454 -0.001945 4.99799 10.71071 9.41829 -0.002694 0.002200 0.007561 4.99799 5.34489 9.41829 -0.002694 -0.002200 0.007561 8.64959 13.32128 11.33492 -0.005516 -0.007958 -0.005383 8.64959 2.73432 11.33492 -0.005516 0.007958 -0.005383 3.36863 10.73834 11.24069 -0.003973 0.002705 0.001685 3.36863 5.31726 11.24069 -0.003973 -0.002705 0.001685 5.35497 8.02780 8.71774 -0.013289 0.000000 0.001603 6.51810 0.00000 7.33408 -0.001851 0.000000 -0.001775 0.74769 0.00000 8.81603 -0.007686 0.000000 0.009928 0.59333 2.95769 2.00627 0.003676 -0.006424 0.006195 0.59333 13.09791 2.00627 0.003676 0.006424 0.006195 5.28506 13.63670 8.73143 0.002619 -0.009543 -0.007259 5.28506 2.41890 8.73143 0.002619 0.009543 -0.007259 0.41874 10.38725 8.61620 0.004606 -0.001623 0.000792 0.41874 5.66835 8.61620 0.004606 0.001623 0.000792 7.29647 3.11093 2.06113 -0.000014 -0.000829 0.005303 7.29647 12.94467 2.06113 -0.000014 0.000829 0.005303 5.34632 0.00000 4.81198 0.011969 0.000000 0.001694 0.98442 0.00000 11.39993 -0.008534 0.000000 -0.016778 1.28100 8.02780 6.16895 -0.012267 0.000000 0.010761 0.66921 8.02780 7.61338 -0.001164 0.000000 -0.006748 6.95142 10.45950 2.66156 0.003398 0.003767 0.002148 6.95142 5.59610 2.66156 0.003398 -0.003767 0.002148 7.76121 9.78199 3.90106 0.001763 0.006299 -0.004632 7.76121 6.27361 3.90106 0.001763 -0.006299 -0.004632 2.40200 13.83726 6.19738 -0.005450 -0.001271 0.001932 2.40200 2.21834 6.19738 -0.005450 0.001271 0.001932 1.19940 14.44280 6.99806 0.001101 0.008689 0.003326 1.19940 1.61280 6.99806 0.001101 -0.008689 0.003326 8.25116 10.25416 7.68145 0.006285 -0.001158 -0.003360 8.25116 5.80144 7.68145 0.006285 0.001158 -0.003360 7.21315 9.68456 6.63575 0.019976 0.003303 0.008178 7.21315 6.37104 6.63575 0.019976 -0.003303 0.008178 0.79753 10.02155 3.85442 0.002655 0.008514 0.003534 0.79753 6.03405 3.85442 0.002655 -0.008514 0.003534 1.31560 11.14470 4.87239 -0.003615 -0.003760 -0.011121 1.31560 4.91090 4.87239 -0.003615 0.003760 -0.011121 5.46159 8.02780 9.68311 0.007371 0.000000 -0.005121 6.24332 8.02780 8.33220 0.010912 0.000000 -0.012162 6.17383 0.00000 6.41625 -0.007187 0.000000 0.006704 0.90069 0.00000 9.81252 0.013535 0.000000 0.000388 5.74113 0.00000 7.91746 -0.003661 0.000000 -0.007316 1.62329 0.00000 8.40234 -0.006668 0.000000 0.004932 1.35277 2.59896 2.57503 -0.007963 0.002616 -0.004928 1.35277 13.45664 2.57503 -0.007963 -0.002616 -0.004928 0.32188 2.14600 1.49394 -0.000982 0.004146 0.000344 0.32188 13.90960 1.49394 -0.000982 -0.004146 0.000344 4.50568 13.42452 9.28788 0.001956 0.002958 0.001494 4.50568 2.63108 9.28788 0.001956 -0.002958 0.001494 6.01253 14.06744 9.25516 -0.010407 -0.005370 0.001625 6.01253 1.98816 9.25516 -0.010407 0.005370 0.001625 9.48455 10.69916 9.37788 0.007432 0.003332 0.012633 9.48455 5.35644 9.37788 0.007432 -0.003332 0.012633 1.25293 9.92550 8.96994 -0.001555 0.000141 -0.000155 1.25293 6.13010 8.96994 -0.001555 -0.000141 -0.000155 7.11904 2.16350 1.83618 -0.001643 -0.004474 -0.000243 7.11904 13.89210 1.83618 -0.001643 0.004474 -0.000243 6.73487 3.70433 1.50630 -0.004853 0.006557 0.000546 6.73487 12.35127 1.50630 -0.004853 -0.006557 0.000546 5.69955 0.00000 3.87690 -0.000186 0.000000 0.010438 0.14311 0.00000 11.88552 -0.031445 0.000000 0.008248 4.37298 0.00000 4.72260 -0.015067 0.000000 0.005985 1.70172 0.00000 12.05020 -0.011861 0.000000 0.007798 ----------------------------------------------------------------------------------- total drift: -0.014385 0.000000 0.001558 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4686003319 eV energy without entropy= -680.4686003319 energy(sigma->0) = -680.46860033 d Force = 0.6452037E-03[ 0.383E-03, 0.907E-03] d Energy = 0.6863683E-03-0.412E-04 d Force = 0.2722386E+01[ 0.272E+01, 0.272E+01] d Ewald = 0.2722386E+01-0.158E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000686 1 .order -0.000645 -0.000907 -0.000383 (g-gl).g = 0.297E-02 g.g = 0.286E-02 gl.gl = 0.338E-02 g(Force) = 0.286E-02 g(Stress)= 0.000E+00 ortho = 0.159E-03 gamma = 0.87801 trial = 0.30219 opt step = 0.43410 (harmonic = 0.52348) maximal distance =0.00234680 next E = -680.468687 (d E = -0.00077) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.5858438E-04 (-0.4269152E-02) number of electron 560.0000007 magnetization augmentation part 34.9593644 magnetization free energy = -0.670936414153E+03 energy without entropy= -0.670936414153E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.8744263E-04 (-0.1024673E-03) number of electron 560.0000007 magnetization augmentation part 34.9593071 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0251 1.0251 free energy = -0.670936501595E+03 energy without entropy= -0.670936501595E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.6608941E-05 (-0.2627032E-05) number of electron 560.0000007 magnetization augmentation part 34.9593071 magnetization free energy = -0.670936494986E+03 energy without entropy= -0.670936494986E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1033 2 -39.8146 3 -39.5836 4 -39.5836 5 -39.9222 6 -40.5851 7 -40.4970 8 -40.4970 9 -44.2097 10 -44.2097 11 -42.3971 12 -42.3971 13 -42.3457 14 -42.3798 15 -42.3133 16 -42.3133 17 -99.0769 18 -99.0769 19 -98.7383 20 -98.7383 21 -97.1136 22 -97.1136 23 -97.2073 24 -97.2073 25 -98.1816 26 -98.3744 27 -98.1898 28 -98.1898 29 -98.1022 30 -97.5067 31 -98.1358 32 -98.1358 33 -78.2839 34 -78.2839 35 -78.5338 36 -78.5338 37 -78.5175 38 -78.5175 39 -78.6899 40 -78.6899 41 -78.2844 42 -78.2844 43 -78.4195 44 -78.4195 45 -78.9707 46 -78.9707 47 -78.2631 48 -78.2631 49 -79.3877 50 -80.3046 51 -80.3046 52 -78.9191 53 -78.9191 54 -79.0296 55 -79.0296 56 -79.9843 57 -79.9843 58 -77.0159 59 -77.0159 60 -76.8933 61 -76.8933 62 -76.8365 63 -76.8365 64 -76.9986 65 -76.9986 66 -77.1923 67 -77.1923 68 -76.9236 69 -76.9236 70 -76.2007 71 -76.2007 72 -76.2757 73 -76.2757 74 -78.5417 75 -78.6425 76 -77.9871 77 -80.2097 78 -80.2097 79 -78.1467 80 -78.1467 81 -78.5315 82 -78.5315 83 -80.3627 84 -80.3627 85 -79.5615 86 -77.9442 87 -43.4464 88 -43.2169 89 -43.3190 90 -43.3190 91 -43.5447 92 -43.5447 93 -42.7816 94 -42.7816 95 -42.4249 96 -42.4249 97 -42.4505 98 -42.4505 99 -42.9094 100 -42.9094 101 -43.6317 102 -43.6317 103 -42.6445 104 -42.6445 105 -42.3588 106 -42.5083 107 -42.3571 108 -40.8728 109 -42.5779 110 -42.2752 111 -43.2202 112 -43.2202 113 -43.3992 114 -43.3992 115 -41.7447 116 -41.7447 117 -41.4270 118 -41.4270 119 -42.1504 120 -42.1504 121 -41.3600 122 -41.3600 123 -43.6808 124 -43.6808 125 -43.7898 126 -43.7898 127 -42.8955 128 -41.7436 129 -43.4434 130 -42.0257 E-fermi : -2.6571 XC(G=0): -3.8754 alpha+bet : -3.0568 Fermi energy: -2.6571213002 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8042 2.00000 2 -33.3000 2.00000 3 -33.2194 2.00000 4 -33.2194 2.00000 5 -32.6381 2.00000 6 -32.5426 2.00000 7 -32.3265 2.00000 8 -32.3260 2.00000 9 -27.5065 2.00000 10 -27.4993 2.00000 11 -27.1071 2.00000 12 -27.0994 2.00000 13 -25.5654 2.00000 14 -25.5591 2.00000 15 -25.4573 2.00000 16 -25.4518 2.00000 17 -24.9996 2.00000 18 -24.9977 2.00000 19 -24.7930 2.00000 20 -24.7901 2.00000 21 -24.7547 2.00000 22 -24.7529 2.00000 23 -24.5036 2.00000 24 -24.5018 2.00000 25 -24.2360 2.00000 26 -24.1040 2.00000 27 -23.7422 2.00000 28 -23.7130 2.00000 29 -23.7042 2.00000 30 -23.6889 2.00000 31 -23.4030 2.00000 32 -23.3480 2.00000 33 -23.3370 2.00000 34 -23.3088 2.00000 35 -23.3052 2.00000 36 -23.2667 2.00000 37 -23.1932 2.00000 38 -23.1787 2.00000 39 -23.0922 2.00000 40 -23.0855 2.00000 41 -23.0261 2.00000 42 -22.9701 2.00000 43 -22.9117 2.00000 44 -22.8948 2.00000 45 -22.8512 2.00000 46 -22.7686 2.00000 47 -22.7645 2.00000 48 -22.7495 2.00000 49 -22.7433 2.00000 50 -22.4128 2.00000 51 -21.4901 2.00000 52 -21.4794 2.00000 53 -21.4121 2.00000 54 -21.4067 2.00000 55 -21.3598 2.00000 56 -21.3458 2.00000 57 -21.3275 2.00000 58 -21.3080 2.00000 59 -21.2702 2.00000 60 -21.2618 2.00000 61 -21.2526 2.00000 62 -21.2342 2.00000 63 -18.0082 2.00000 64 -17.8915 2.00000 65 -17.8226 2.00000 66 -17.7896 2.00000 67 -17.7739 2.00000 68 -17.6809 2.00000 69 -17.6668 2.00000 70 -17.3178 2.00000 71 -17.2448 2.00000 72 -17.1758 2.00000 73 -17.1538 2.00000 74 -16.8284 2.00000 75 -16.7828 2.00000 76 -16.7628 2.00000 77 -16.7369 2.00000 78 -16.7220 2.00000 79 -16.7135 2.00000 80 -16.6486 2.00000 81 -16.6470 2.00000 82 -16.5382 2.00000 83 -16.1648 2.00000 84 -16.1544 2.00000 85 -16.0784 2.00000 86 -16.0662 2.00000 87 -16.0434 2.00000 88 -16.0241 2.00000 89 -15.8884 2.00000 90 -15.8713 2.00000 91 -15.8499 2.00000 92 -15.8423 2.00000 93 -15.8300 2.00000 94 -15.8247 2.00000 95 -13.4710 2.00000 96 -13.3161 2.00000 97 -13.2002 2.00000 98 -13.1172 2.00000 99 -12.9957 2.00000 100 -12.8248 2.00000 101 -12.6565 2.00000 102 -12.5584 2.00000 103 -12.4052 2.00000 104 -12.3551 2.00000 105 -12.2336 2.00000 106 -12.2207 2.00000 107 -12.1857 2.00000 108 -12.0227 2.00000 109 -11.8546 2.00000 110 -11.8447 2.00000 111 -11.7337 2.00000 112 -11.6682 2.00000 113 -11.6611 2.00000 114 -11.6048 2.00000 115 -11.5452 2.00000 116 -11.3582 2.00000 117 -11.3210 2.00000 118 -11.1788 2.00000 119 -11.0891 2.00000 120 -11.0230 2.00000 121 -10.9636 2.00000 122 -10.9565 2.00000 123 -10.8899 2.00000 124 -10.8499 2.00000 125 -10.7563 2.00000 126 -10.7507 2.00000 127 -10.7039 2.00000 128 -10.6596 2.00000 129 -10.5935 2.00000 130 -10.5870 2.00000 131 -10.4964 2.00000 132 -10.4131 2.00000 133 -10.4042 2.00000 134 -10.2130 2.00000 135 -10.1729 2.00000 136 -10.0976 2.00000 137 -10.0830 2.00000 138 -10.0515 2.00000 139 -9.9595 2.00000 140 -9.9390 2.00000 141 -9.6954 2.00000 142 -9.6561 2.00000 143 -9.5350 2.00000 144 -9.4195 2.00000 145 -9.3710 2.00000 146 -9.3704 2.00000 147 -9.3464 2.00000 148 -9.2743 2.00000 149 -9.2385 2.00000 150 -8.9757 2.00000 151 -8.9672 2.00000 152 -8.9052 2.00000 153 -8.8911 2.00000 154 -8.6980 2.00000 155 -8.4052 2.00000 156 -8.3693 2.00000 157 -8.3501 2.00000 158 -8.3155 2.00000 159 -8.2187 2.00000 160 -8.1597 2.00000 161 -8.0471 2.00000 162 -8.0068 2.00000 163 -7.9644 2.00000 164 -7.8978 2.00000 165 -7.8918 2.00000 166 -7.8365 2.00000 167 -7.8041 2.00000 168 -7.7697 2.00000 169 -7.7363 2.00000 170 -7.6594 2.00000 171 -7.6567 2.00000 172 -7.5817 2.00000 173 -7.5048 2.00000 174 -7.4536 2.00000 175 -7.4465 2.00000 176 -7.3349 2.00000 177 -7.3265 2.00000 178 -7.2849 2.00000 179 -7.2811 2.00000 180 -7.2418 2.00000 181 -7.2203 2.00000 182 -7.2014 2.00000 183 -7.1751 2.00000 184 -7.1059 2.00000 185 -7.0757 2.00000 186 -7.0644 2.00000 187 -6.9983 2.00000 188 -6.9782 2.00000 189 -6.9291 2.00000 190 -6.9074 2.00000 191 -6.8991 2.00000 192 -6.8336 2.00000 193 -6.7581 2.00000 194 -6.7107 2.00000 195 -6.6934 2.00000 196 -6.6508 2.00000 197 -6.6157 2.00000 198 -6.5445 2.00000 199 -6.4453 2.00000 200 -6.4273 2.00000 201 -6.4265 2.00000 202 -6.3466 2.00000 203 -6.2419 2.00000 204 -6.2281 2.00000 205 -6.2041 2.00000 206 -6.1324 2.00000 207 -6.1183 2.00000 208 -6.0900 2.00000 209 -6.0806 2.00000 210 -6.0674 2.00000 211 -6.0518 2.00000 212 -6.0315 2.00000 213 -6.0263 2.00000 214 -6.0106 2.00000 215 -6.0097 2.00000 216 -5.9817 2.00000 217 -5.9568 2.00000 218 -5.9331 2.00000 219 -5.9234 2.00000 220 -5.8870 2.00000 221 -5.8828 2.00000 222 -5.8791 2.00000 223 -5.8272 2.00000 224 -5.8178 2.00000 225 -5.7897 2.00000 226 -5.7793 2.00000 227 -5.7673 2.00000 228 -5.7334 2.00000 229 -5.7099 2.00000 230 -5.6860 2.00000 231 -5.6575 2.00000 232 -5.6374 2.00000 233 -5.6306 2.00000 234 -5.5389 2.00000 235 -5.5141 2.00000 236 -5.4667 2.00000 237 -5.4056 2.00000 238 -5.3143 2.00000 239 -5.2877 2.00000 240 -5.2561 2.00000 241 -5.2089 2.00000 242 -5.1804 2.00000 243 -5.1526 2.00000 244 -5.1406 2.00000 245 -5.1354 2.00000 246 -5.1009 2.00000 247 -5.0933 2.00000 248 -5.0845 2.00000 249 -5.0607 2.00000 250 -5.0423 2.00000 251 -5.0183 2.00000 252 -5.0159 2.00000 253 -4.9913 2.00000 254 -4.9913 2.00000 255 -4.9662 2.00000 256 -4.9212 2.00000 257 -4.8773 2.00000 258 -4.8286 2.00000 259 -4.8097 2.00000 260 -4.7952 2.00000 261 -4.7887 2.00000 262 -4.7399 2.00000 263 -4.7349 2.00000 264 -4.7063 2.00000 265 -4.6816 2.00000 266 -4.5774 2.00000 267 -4.4714 2.00000 268 -4.3530 2.00000 269 -3.8977 2.00000 270 -3.7252 2.00000 271 -3.6126 2.00000 272 -3.4735 2.00000 273 -3.1371 2.00000 274 -3.0831 2.00000 275 -3.0828 2.00000 276 -3.0543 2.00000 277 -3.0351 2.00000 278 -2.9543 2.00000 279 -2.9262 2.00000 280 -2.9095 2.00000 281 -0.5645 0.00000 282 0.2185 0.00000 283 0.2562 0.00000 284 0.7008 0.00000 285 1.1260 0.00000 286 1.1736 0.00000 287 1.1989 0.00000 288 1.3580 0.00000 289 1.4612 0.00000 290 1.5539 0.00000 291 1.7217 0.00000 292 1.7568 0.00000 293 1.8165 0.00000 294 1.8526 0.00000 295 1.9723 0.00000 296 2.0410 0.00000 297 2.0853 0.00000 298 2.1811 0.00000 299 2.2349 0.00000 300 2.2503 0.00000 301 2.3439 0.00000 302 2.3828 0.00000 303 2.4359 0.00000 304 2.4729 0.00000 305 2.5776 0.00000 306 2.6381 0.00000 307 2.6984 0.00000 308 2.7805 0.00000 309 2.7937 0.00000 310 2.8044 0.00000 311 2.8537 0.00000 312 2.8686 0.00000 313 2.9042 0.00000 314 2.9655 0.00000 315 3.0496 0.00000 316 3.0566 0.00000 317 3.1377 0.00000 318 3.1638 0.00000 319 3.1785 0.00000 320 3.1978 0.00000 321 3.2867 0.00000 322 3.2892 0.00000 323 3.3376 0.00000 324 3.3797 0.00000 325 3.4241 0.00000 326 3.4271 0.00000 327 3.5003 0.00000 328 3.5036 0.00000 329 3.5563 0.00000 330 3.5573 0.00000 331 3.6127 0.00000 332 3.6662 0.00000 333 3.6686 0.00000 334 3.7170 0.00000 335 3.7258 0.00000 336 3.7496 0.00000 337 3.7852 0.00000 338 3.8244 0.00000 339 3.8738 0.00000 340 3.8922 0.00000 341 3.9300 0.00000 342 3.9339 0.00000 343 3.9930 0.00000 344 4.0151 0.00000 345 4.0278 0.00000 346 4.0486 0.00000 347 4.0544 0.00000 348 4.0872 0.00000 349 4.1192 0.00000 350 4.1305 0.00000 351 4.1812 0.00000 352 4.1839 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8042 2.00000 2 -33.3000 2.00000 3 -33.2194 2.00000 4 -33.2194 2.00000 5 -32.6381 2.00000 6 -32.5426 2.00000 7 -32.3265 2.00000 8 -32.3260 2.00000 9 -27.5064 2.00000 10 -27.4992 2.00000 11 -27.1072 2.00000 12 -27.0996 2.00000 13 -25.5647 2.00000 14 -25.5583 2.00000 15 -25.4581 2.00000 16 -25.4526 2.00000 17 -24.9997 2.00000 18 -24.9978 2.00000 19 -24.7931 2.00000 20 -24.7902 2.00000 21 -24.7548 2.00000 22 -24.7530 2.00000 23 -24.5032 2.00000 24 -24.5015 2.00000 25 -24.2360 2.00000 26 -24.1041 2.00000 27 -23.7413 2.00000 28 -23.7121 2.00000 29 -23.7068 2.00000 30 -23.6911 2.00000 31 -23.4024 2.00000 32 -23.3469 2.00000 33 -23.3343 2.00000 34 -23.3097 2.00000 35 -23.3041 2.00000 36 -23.2666 2.00000 37 -23.1934 2.00000 38 -23.1789 2.00000 39 -23.0898 2.00000 40 -23.0842 2.00000 41 -23.0261 2.00000 42 -22.9713 2.00000 43 -22.9142 2.00000 44 -22.8964 2.00000 45 -22.8511 2.00000 46 -22.7681 2.00000 47 -22.7638 2.00000 48 -22.7505 2.00000 49 -22.7442 2.00000 50 -22.4128 2.00000 51 -21.4870 2.00000 52 -21.4766 2.00000 53 -21.4009 2.00000 54 -21.3983 2.00000 55 -21.3635 2.00000 56 -21.3472 2.00000 57 -21.3366 2.00000 58 -21.3157 2.00000 59 -21.2718 2.00000 60 -21.2637 2.00000 61 -21.2527 2.00000 62 -21.2345 2.00000 63 -18.0115 2.00000 64 -17.8915 2.00000 65 -17.8229 2.00000 66 -17.7827 2.00000 67 -17.7742 2.00000 68 -17.6893 2.00000 69 -17.6753 2.00000 70 -17.3172 2.00000 71 -17.2445 2.00000 72 -17.1527 2.00000 73 -17.1444 2.00000 74 -16.8283 2.00000 75 -16.7825 2.00000 76 -16.7628 2.00000 77 -16.7362 2.00000 78 -16.7222 2.00000 79 -16.7151 2.00000 80 -16.6475 2.00000 81 -16.6464 2.00000 82 -16.5588 2.00000 83 -16.1638 2.00000 84 -16.1551 2.00000 85 -16.0786 2.00000 86 -16.0677 2.00000 87 -16.0440 2.00000 88 -16.0240 2.00000 89 -15.8876 2.00000 90 -15.8717 2.00000 91 -15.8498 2.00000 92 -15.8405 2.00000 93 -15.8307 2.00000 94 -15.8247 2.00000 95 -13.4217 2.00000 96 -13.2655 2.00000 97 -13.1904 2.00000 98 -13.1214 2.00000 99 -13.0562 2.00000 100 -12.9081 2.00000 101 -12.6529 2.00000 102 -12.5581 2.00000 103 -12.4020 2.00000 104 -12.3530 2.00000 105 -12.2348 2.00000 106 -12.2201 2.00000 107 -12.1857 2.00000 108 -12.0205 2.00000 109 -11.8795 2.00000 110 -11.8737 2.00000 111 -11.7522 2.00000 112 -11.6563 2.00000 113 -11.6271 2.00000 114 -11.5351 2.00000 115 -11.5289 2.00000 116 -11.3527 2.00000 117 -11.3290 2.00000 118 -11.2045 2.00000 119 -11.0982 2.00000 120 -11.0612 2.00000 121 -10.9294 2.00000 122 -10.9055 2.00000 123 -10.8974 2.00000 124 -10.8458 2.00000 125 -10.8044 2.00000 126 -10.7999 2.00000 127 -10.7450 2.00000 128 -10.6575 2.00000 129 -10.5818 2.00000 130 -10.5700 2.00000 131 -10.4389 2.00000 132 -10.4275 2.00000 133 -10.3794 2.00000 134 -10.1787 2.00000 135 -10.1668 2.00000 136 -10.0914 2.00000 137 -10.0901 2.00000 138 -10.0546 2.00000 139 -9.9725 2.00000 140 -9.9345 2.00000 141 -9.7144 2.00000 142 -9.6784 2.00000 143 -9.5459 2.00000 144 -9.4225 2.00000 145 -9.4085 2.00000 146 -9.3514 2.00000 147 -9.3113 2.00000 148 -9.2748 2.00000 149 -9.1266 2.00000 150 -9.0397 2.00000 151 -8.9734 2.00000 152 -8.9390 2.00000 153 -8.8882 2.00000 154 -8.6726 2.00000 155 -8.4527 2.00000 156 -8.4033 2.00000 157 -8.3750 2.00000 158 -8.2940 2.00000 159 -8.2127 2.00000 160 -8.1555 2.00000 161 -7.9917 2.00000 162 -7.9846 2.00000 163 -7.9573 2.00000 164 -7.9512 2.00000 165 -7.9169 2.00000 166 -7.8377 2.00000 167 -7.7692 2.00000 168 -7.7616 2.00000 169 -7.7298 2.00000 170 -7.6442 2.00000 171 -7.6354 2.00000 172 -7.5693 2.00000 173 -7.4978 2.00000 174 -7.4845 2.00000 175 -7.4728 2.00000 176 -7.4094 2.00000 177 -7.3908 2.00000 178 -7.2825 2.00000 179 -7.2311 2.00000 180 -7.2108 2.00000 181 -7.1742 2.00000 182 -7.1603 2.00000 183 -7.1203 2.00000 184 -7.0799 2.00000 185 -7.0616 2.00000 186 -7.0438 2.00000 187 -7.0230 2.00000 188 -6.9424 2.00000 189 -6.9391 2.00000 190 -6.8899 2.00000 191 -6.8886 2.00000 192 -6.8169 2.00000 193 -6.8153 2.00000 194 -6.7239 2.00000 195 -6.7190 2.00000 196 -6.6981 2.00000 197 -6.6625 2.00000 198 -6.5429 2.00000 199 -6.4555 2.00000 200 -6.4017 2.00000 201 -6.3501 2.00000 202 -6.3141 2.00000 203 -6.2779 2.00000 204 -6.2260 2.00000 205 -6.1954 2.00000 206 -6.1517 2.00000 207 -6.1117 2.00000 208 -6.0924 2.00000 209 -6.0578 2.00000 210 -6.0467 2.00000 211 -6.0359 2.00000 212 -6.0351 2.00000 213 -6.0248 2.00000 214 -6.0066 2.00000 215 -5.9933 2.00000 216 -5.9906 2.00000 217 -5.9756 2.00000 218 -5.9651 2.00000 219 -5.9383 2.00000 220 -5.9117 2.00000 221 -5.8749 2.00000 222 -5.8648 2.00000 223 -5.8533 2.00000 224 -5.8174 2.00000 225 -5.7935 2.00000 226 -5.7710 2.00000 227 -5.7704 2.00000 228 -5.7594 2.00000 229 -5.7263 2.00000 230 -5.6955 2.00000 231 -5.6787 2.00000 232 -5.6307 2.00000 233 -5.6096 2.00000 234 -5.4991 2.00000 235 -5.4837 2.00000 236 -5.4626 2.00000 237 -5.3928 2.00000 238 -5.3369 2.00000 239 -5.2775 2.00000 240 -5.2719 2.00000 241 -5.1874 2.00000 242 -5.1777 2.00000 243 -5.1699 2.00000 244 -5.1548 2.00000 245 -5.1527 2.00000 246 -5.1178 2.00000 247 -5.1154 2.00000 248 -5.1004 2.00000 249 -5.0816 2.00000 250 -5.0528 2.00000 251 -5.0429 2.00000 252 -5.0153 2.00000 253 -5.0098 2.00000 254 -4.9639 2.00000 255 -4.9136 2.00000 256 -4.9095 2.00000 257 -4.8841 2.00000 258 -4.8788 2.00000 259 -4.8231 2.00000 260 -4.8052 2.00000 261 -4.7842 2.00000 262 -4.7496 2.00000 263 -4.7376 2.00000 264 -4.7068 2.00000 265 -4.6902 2.00000 266 -4.5752 2.00000 267 -4.4707 2.00000 268 -4.3555 2.00000 269 -3.8445 2.00000 270 -3.6787 2.00000 271 -3.6586 2.00000 272 -3.5201 2.00000 273 -3.1404 2.00000 274 -3.0895 2.00000 275 -3.0786 2.00000 276 -3.0606 2.00000 277 -3.0100 2.00000 278 -2.9437 2.00000 279 -2.9404 2.00000 280 -2.9224 2.00000 281 -0.0733 0.00000 282 -0.0400 0.00000 283 0.5455 0.00000 284 0.7167 0.00000 285 0.7461 0.00000 286 0.9013 0.00000 287 0.9348 0.00000 288 1.2262 0.00000 289 1.6098 0.00000 290 1.7104 0.00000 291 1.7208 0.00000 292 1.7748 0.00000 293 1.8624 0.00000 294 1.8867 0.00000 295 1.9677 0.00000 296 2.0791 0.00000 297 2.1156 0.00000 298 2.1462 0.00000 299 2.2239 0.00000 300 2.3483 0.00000 301 2.3753 0.00000 302 2.4202 0.00000 303 2.5103 0.00000 304 2.5472 0.00000 305 2.5892 0.00000 306 2.6392 0.00000 307 2.6854 0.00000 308 2.6867 0.00000 309 2.7688 0.00000 310 2.7962 0.00000 311 2.8305 0.00000 312 2.8965 0.00000 313 2.9156 0.00000 314 2.9969 0.00000 315 3.0309 0.00000 316 3.0882 0.00000 317 3.1680 0.00000 318 3.1708 0.00000 319 3.2187 0.00000 320 3.2255 0.00000 321 3.2416 0.00000 322 3.2657 0.00000 323 3.2700 0.00000 324 3.3574 0.00000 325 3.3888 0.00000 326 3.4195 0.00000 327 3.4493 0.00000 328 3.4717 0.00000 329 3.5333 0.00000 330 3.5812 0.00000 331 3.6094 0.00000 332 3.6470 0.00000 333 3.6695 0.00000 334 3.7272 0.00000 335 3.7517 0.00000 336 3.7543 0.00000 337 3.7728 0.00000 338 3.8033 0.00000 339 3.8061 0.00000 340 3.8106 0.00000 341 3.8703 0.00000 342 3.8981 0.00000 343 3.9091 0.00000 344 3.9302 0.00000 345 3.9696 0.00000 346 4.0446 0.00000 347 4.0517 0.00000 348 4.0887 0.00000 349 4.1101 0.00000 350 4.1206 0.00000 351 4.1623 0.00000 352 4.1702 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.096 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.096 -1.335 0.000 0.003 -0.002 0.000 0.003 -0.002 0.000 0.000 -18.263 -0.000 -0.000 -17.964 -0.000 -0.000 0.001 0.003 -0.000 -18.268 0.007 -0.000 -17.969 0.007 -0.001 -0.002 -0.000 0.007 -18.261 -0.000 0.007 -17.961 0.000 0.000 -17.964 -0.000 -0.000 -17.662 -0.000 -0.000 0.001 0.003 -0.000 -17.969 0.007 -0.000 -17.667 0.007 -0.001 -0.002 -0.000 0.007 -17.961 -0.000 0.007 -17.660 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.000 -0.000 0.002 0.000 -0.000 0.002 0.000 -0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.006 0.001 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.021 0.000 -0.047 0.022 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.197 0.000 -0.226 0.093 0.000 0.192 -0.079 0.000 0.000 -0.008 0.007 0.000 0.000 0.000 3.150 0.000 0.000 -1.139 0.000 0.000 0.057 -0.038 0.000 0.000 0.000 0.047 -0.226 0.000 2.634 0.362 0.000 -0.685 -0.291 0.000 0.000 -0.041 0.007 0.007 -0.021 0.093 0.000 0.362 3.156 0.000 -0.291 -1.126 0.000 0.000 -0.014 -0.025 -0.026 0.000 0.000 -1.139 0.000 0.000 1.139 0.000 0.000 -0.049 0.030 0.000 0.000 0.000 -0.047 0.192 0.000 -0.685 -0.291 0.000 0.744 0.222 0.000 0.000 0.033 -0.005 -0.006 0.022 -0.079 0.000 -0.291 -1.126 0.000 0.222 1.107 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.057 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.038 0.000 0.000 0.030 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.041 -0.014 0.000 0.033 0.012 0.000 0.000 0.005 -0.001 -0.000 -0.004 0.007 0.000 0.007 -0.025 0.000 -0.005 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.000 0.000 0.007 -0.026 0.000 -0.006 0.025 0.000 0.000 -0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130501 Edisp (eV): -9.53222 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127531.41042126803.42868************ -0.00000 -0.00000 711.21510 Hartree136530.23203136496.99981************ -0.00000 -0.00000 441.89580 E(xc) -2505.54657 -2509.41520 -2506.59291 0.00000 0.00000 2.13891 Local ************************254910.81619 0.00000 -0.00000 -1104.06383 n-local -683.02725 -691.83787 -680.73120 -0.00000 -0.00000 -2.71093 augment 154.27491 170.02611 156.09922 -0.00000 -0.00000 -2.60279 Kinetic 10153.61608 10374.29719 10180.73618 -0.00000 -0.00000 -46.31234 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.69033 -11.22420 -8.36500 -0.00000 -0.00000 0.42320 ------------------------------------------------------------------------------------- Total -5.30801 -5.88145 -3.72200 0.00000 0.00000 -0.01689 in kB -2.20659 -2.44498 -1.54727 0.00000 0.00000 -0.00702 external pressure = -2.07 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.608E+02 0.105E-10 0.133E+04 0.603E+02 -.254E-12 -.133E+04 0.597E+00 0.000E+00 -.135E+01 0.891E-03 -.125E-11 0.570E-02 -.496E+02 0.644E-11 0.872E+03 0.491E+02 -.189E-12 -.868E+03 0.488E+00 0.000E+00 -.320E+01 0.224E-02 0.994E-12 0.543E-02 0.875E+02 -.650E+02 0.672E+03 -.877E+02 0.646E+02 -.670E+03 0.122E+00 0.376E+00 -.244E+01 0.237E-02 -.558E-03 0.514E-03 0.875E+02 0.650E+02 0.672E+03 -.877E+02 -.646E+02 -.670E+03 0.122E+00 -.376E+00 -.244E+01 0.237E-02 0.558E-03 0.514E-03 -.850E+02 0.489E-12 0.773E+03 0.846E+02 -.167E-12 -.773E+03 0.351E+00 0.000E+00 -.610E+00 0.196E-03 -.876E-13 0.246E-02 -.595E+02 -.241E-12 0.135E+04 0.582E+02 0.533E-14 -.134E+04 0.129E+01 0.000E+00 -.253E+01 0.988E-03 0.263E-11 -.137E-02 -.530E+01 -.459E+02 0.135E+04 0.643E+01 0.463E+02 -.135E+04 -.104E+01 -.417E+00 -.307E+01 -.320E-02 -.935E-03 -.112E-03 -.530E+01 0.459E+02 0.135E+04 0.643E+01 -.463E+02 -.135E+04 -.104E+01 0.417E+00 -.307E+01 -.320E-02 0.935E-03 -.112E-03 -.536E+01 0.212E+02 0.231E+03 0.505E+01 -.205E+02 -.230E+03 0.325E+00 -.634E+00 -.108E+01 -.945E-04 -.440E-03 0.568E-03 -.536E+01 -.212E+02 0.231E+03 0.505E+01 0.205E+02 -.230E+03 0.325E+00 0.634E+00 -.108E+01 -.945E-04 0.440E-03 0.568E-03 -.136E+02 0.650E+01 -.130E+03 0.135E+02 -.589E+01 0.131E+03 0.698E-01 -.600E+00 -.192E+01 0.204E-03 -.224E-03 0.586E-03 -.136E+02 -.650E+01 -.130E+03 0.135E+02 0.589E+01 0.131E+03 0.698E-01 0.600E+00 -.192E+01 0.204E-03 0.224E-03 0.586E-03 0.108E+02 -.262E-12 -.153E+03 -.111E+02 0.222E-14 0.154E+03 0.299E+00 0.000E+00 -.149E+01 0.319E-03 0.110E-12 0.646E-03 0.510E+01 0.920E-12 -.137E+03 -.481E+01 -.670E-14 0.138E+03 -.294E+00 0.000E+00 -.126E+01 -.339E-03 0.287E-12 0.156E-03 -.601E+00 0.184E+02 -.152E+03 0.323E+00 -.183E+02 0.154E+03 0.269E+00 -.588E-01 -.187E+01 0.256E-03 -.224E-03 0.728E-03 -.601E+00 -.184E+02 -.152E+03 0.323E+00 0.183E+02 0.154E+03 0.269E+00 0.588E-01 -.187E+01 0.256E-03 0.224E-03 0.728E-03 0.555E+01 0.272E+02 0.782E+02 -.579E+01 -.292E+02 -.742E+02 0.231E+00 0.199E+01 -.412E+01 0.181E-02 -.108E-02 0.675E-03 0.555E+01 -.272E+02 0.782E+02 -.579E+01 0.292E+02 -.742E+02 0.231E+00 -.199E+01 -.412E+01 0.181E-02 0.108E-02 0.675E-03 -.243E+01 0.123E+02 0.108E+03 0.375E+01 -.129E+02 -.107E+03 -.131E+01 0.617E+00 -.568E+00 0.369E-05 0.108E-02 0.669E-02 -.243E+01 -.123E+02 0.108E+03 0.375E+01 0.129E+02 -.107E+03 -.131E+01 -.617E+00 -.568E+00 0.369E-05 -.108E-02 0.669E-02 0.217E+02 0.433E+02 -.860E+03 -.200E+02 -.438E+02 0.867E+03 -.173E+01 0.492E+00 -.688E+01 0.128E-02 -.168E-02 0.455E-02 0.217E+02 -.433E+02 -.860E+03 -.200E+02 0.438E+02 0.867E+03 -.173E+01 -.492E+00 -.688E+01 0.128E-02 0.168E-02 0.455E-02 -.703E+01 0.154E+02 -.846E+03 0.784E+01 -.141E+02 0.854E+03 -.834E+00 -.134E+01 -.768E+01 -.230E-02 0.141E-02 -.867E-03 -.703E+01 -.154E+02 -.846E+03 0.784E+01 0.141E+02 0.854E+03 -.834E+00 0.134E+01 -.768E+01 -.230E-02 -.141E-02 -.867E-03 0.127E+02 0.247E-11 0.864E+03 -.126E+02 -.228E-12 -.865E+03 -.171E+00 0.000E+00 0.112E+00 -.429E-02 0.122E-11 0.512E-02 -.663E+02 -.134E-10 0.287E+03 0.664E+02 -.120E-12 -.286E+03 -.160E+00 0.000E+00 -.793E+00 0.190E-03 0.260E-12 0.236E-02 -.482E+02 -.545E+02 0.622E+03 0.486E+02 0.548E+02 -.621E+03 -.333E+00 -.241E+00 -.692E+00 0.858E-03 0.115E-03 0.130E-02 -.482E+02 0.545E+02 0.622E+03 0.486E+02 -.548E+02 -.621E+03 -.333E+00 0.241E+00 -.692E+00 0.858E-03 -.115E-03 0.130E-02 0.130E+02 0.309E-12 0.100E+04 -.125E+02 0.462E-13 -.100E+04 -.603E+00 0.000E+00 0.558E+00 -.643E-04 0.899E-12 -.570E-03 0.275E+02 -.470E-11 0.110E+04 -.280E+02 -.405E-11 -.110E+04 0.555E+00 0.000E+00 0.622E+00 0.166E-03 -.123E-11 -.878E-03 0.480E+02 -.341E+02 0.110E+04 -.486E+02 0.345E+02 -.110E+04 0.522E+00 -.390E+00 0.103E+01 0.173E-02 -.338E-02 0.368E-02 0.480E+02 0.341E+02 0.110E+04 -.486E+02 -.345E+02 -.110E+04 0.522E+00 0.390E+00 0.103E+01 0.173E-02 0.338E-02 0.368E-02 -.141E+03 -.142E+03 -.143E+03 0.167E+03 0.171E+03 0.161E+03 -.258E+02 -.289E+02 -.183E+02 -.611E-02 0.998E-02 0.316E-02 -.141E+03 0.142E+03 -.143E+03 0.167E+03 -.171E+03 0.161E+03 -.258E+02 0.289E+02 -.183E+02 -.611E-02 -.998E-02 0.316E-02 -.128E+03 0.246E+03 -.288E+02 0.155E+03 -.282E+03 0.347E+02 -.270E+02 0.359E+02 -.582E+01 -.283E-02 -.602E-03 -.313E-02 -.128E+03 -.246E+03 -.288E+02 0.155E+03 0.282E+03 0.347E+02 -.270E+02 -.359E+02 -.582E+01 -.283E-02 0.602E-03 -.313E-02 0.235E+03 0.626E+02 -.131E+03 -.277E+03 -.692E+02 0.147E+03 0.425E+02 0.654E+01 -.160E+02 0.355E-02 0.340E-02 0.133E-02 0.235E+03 -.626E+02 -.131E+03 -.277E+03 0.692E+02 0.147E+03 0.425E+02 -.654E+01 -.160E+02 0.355E-02 -.340E-02 0.133E-02 -.900E+02 -.199E+03 -.859E+02 0.104E+03 0.238E+03 0.975E+02 -.141E+02 -.381E+02 -.117E+02 0.241E-02 0.288E-02 0.136E-02 -.900E+02 0.199E+03 -.859E+02 0.104E+03 -.238E+03 0.975E+02 -.141E+02 0.381E+02 -.117E+02 0.241E-02 -.288E-02 0.136E-02 -.604E+02 0.216E+03 -.635E+02 0.681E+02 -.256E+03 0.751E+02 -.767E+01 0.400E+02 -.116E+02 0.105E-01 -.910E-02 0.121E-01 -.604E+02 -.216E+03 -.635E+02 0.681E+02 0.256E+03 0.751E+02 -.767E+01 -.400E+02 -.116E+02 0.105E-01 0.910E-02 0.121E-01 0.202E+03 -.349E+02 0.110E+02 -.240E+03 0.467E+02 -.393E+01 0.375E+02 -.117E+02 -.705E+01 -.133E-01 0.803E-03 0.160E-01 0.202E+03 0.349E+02 0.110E+02 -.240E+03 -.467E+02 -.393E+01 0.375E+02 0.117E+02 -.705E+01 -.133E-01 -.803E-03 0.160E-01 0.155E+02 -.196E+02 0.611E+03 -.208E+02 0.301E+02 -.644E+03 0.530E+01 -.105E+02 0.329E+02 0.269E-02 -.336E-02 -.628E-03 0.155E+02 0.196E+02 0.611E+03 -.208E+02 -.301E+02 -.644E+03 0.530E+01 0.105E+02 0.329E+02 0.269E-02 0.336E-02 -.628E-03 -.676E+02 0.179E+02 0.653E+03 0.754E+02 -.168E+02 -.694E+03 -.782E+01 -.103E+01 0.412E+02 0.499E-02 -.208E-04 0.505E-02 -.676E+02 -.179E+02 0.653E+03 0.754E+02 0.168E+02 -.694E+03 -.782E+01 0.103E+01 0.412E+02 0.499E-02 0.208E-04 0.505E-02 0.130E+03 0.152E-11 -.166E+03 -.941E+02 -.387E-13 0.182E+03 -.362E+02 0.000E+00 -.159E+02 0.390E-02 0.308E-12 -.641E-02 -.372E+02 0.445E+02 0.627E+03 0.593E+02 -.269E+02 -.633E+03 -.222E+02 -.176E+02 0.555E+01 0.280E-02 0.126E-01 0.111E-01 -.372E+02 -.445E+02 0.627E+03 0.593E+02 0.269E+02 -.633E+03 -.222E+02 0.176E+02 0.555E+01 0.280E-02 -.126E-01 0.111E-01 -.187E+03 -.112E+03 -.222E+03 0.209E+03 0.110E+03 0.259E+03 -.221E+02 0.253E+01 -.368E+02 0.487E-03 -.973E-02 0.501E-03 -.187E+03 0.112E+03 -.222E+03 0.209E+03 -.110E+03 0.259E+03 -.221E+02 -.253E+01 -.368E+02 0.487E-03 0.973E-02 0.501E-03 -.224E+02 0.156E+03 -.304E+03 -.595E+01 -.148E+03 0.330E+03 0.284E+02 -.798E+01 -.255E+02 -.978E-02 0.332E-02 -.530E-02 -.224E+02 -.156E+03 -.304E+03 -.595E+01 0.148E+03 0.330E+03 0.284E+02 0.798E+01 -.255E+02 -.978E-02 -.332E-02 -.530E-02 0.483E+02 0.671E+02 0.541E+03 -.582E+02 -.422E+02 -.557E+03 0.993E+01 -.248E+02 0.160E+02 -.856E-02 0.393E-03 -.187E-02 0.483E+02 -.671E+02 0.541E+03 -.582E+02 0.422E+02 -.557E+03 0.993E+01 0.248E+02 0.160E+02 -.856E-02 -.393E-03 -.187E-02 0.731E+02 -.250E+03 -.647E+03 -.833E+02 0.284E+03 0.635E+03 0.103E+02 -.346E+02 0.117E+02 -.868E-02 0.433E-02 0.480E-02 0.731E+02 0.250E+03 -.647E+03 -.833E+02 -.284E+03 0.635E+03 0.103E+02 0.346E+02 0.117E+02 -.868E-02 -.433E-02 0.480E-02 0.133E+03 0.287E+03 -.749E+03 -.149E+03 -.321E+03 0.743E+03 0.161E+02 0.335E+02 0.629E+01 0.134E-02 -.285E-02 0.980E-02 0.133E+03 -.287E+03 -.749E+03 -.149E+03 0.321E+03 0.743E+03 0.161E+02 -.335E+02 0.629E+01 0.134E-02 0.285E-02 0.980E-02 -.261E+03 0.211E+02 -.653E+03 0.298E+03 -.160E+02 0.639E+03 -.361E+02 -.511E+01 0.136E+02 -.775E-03 0.629E-03 0.403E-02 -.261E+03 -.211E+02 -.653E+03 0.298E+03 0.160E+02 0.639E+03 -.361E+02 0.511E+01 0.136E+02 -.775E-03 -.629E-03 0.403E-02 0.184E+03 -.197E+03 -.724E+03 -.205E+03 0.225E+03 0.716E+03 0.209E+02 -.278E+02 0.826E+01 0.996E-03 0.199E-02 0.268E-02 0.184E+03 0.197E+03 -.724E+03 -.205E+03 -.225E+03 0.716E+03 0.209E+02 0.278E+02 0.826E+01 0.996E-03 -.199E-02 0.268E-02 0.134E+03 0.221E+03 -.661E+03 -.151E+03 -.247E+03 0.650E+03 0.170E+02 0.265E+02 0.110E+02 -.450E-02 0.306E-02 -.285E-02 0.134E+03 -.221E+03 -.661E+03 -.151E+03 0.247E+03 0.650E+03 0.170E+02 -.265E+02 0.110E+02 -.450E-02 -.306E-02 -.285E-02 -.280E+03 0.544E+02 -.748E+03 0.320E+03 -.618E+02 0.743E+03 -.400E+02 0.747E+01 0.512E+01 -.216E-02 -.151E-02 0.340E-03 -.280E+03 -.544E+02 -.748E+03 0.320E+03 0.618E+02 0.743E+03 -.400E+02 -.747E+01 0.512E+01 -.216E-02 0.151E-02 0.340E-03 -.507E+00 0.479E+02 -.125E+04 0.514E+01 -.467E+02 0.131E+04 -.465E+01 -.119E+01 -.531E+02 0.119E-02 -.743E-02 0.336E-04 -.507E+00 -.479E+02 -.125E+04 0.514E+01 0.467E+02 0.131E+04 -.465E+01 0.119E+01 -.531E+02 0.119E-02 0.743E-02 0.336E-04 0.330E+02 0.203E+02 -.125E+04 -.403E+02 -.211E+02 0.130E+04 0.724E+01 0.880E+00 -.536E+02 0.903E-03 -.723E-03 -.488E-02 0.330E+02 -.203E+02 -.125E+04 -.403E+02 0.211E+02 0.130E+04 0.724E+01 -.880E+00 -.536E+02 0.903E-03 0.723E-03 -.488E-02 -.129E+03 0.550E-11 -.597E+03 0.974E+02 0.262E-15 0.579E+03 0.312E+02 0.000E+00 0.184E+02 -.511E-03 0.281E-11 0.127E-01 0.139E+03 -.239E-11 -.260E+03 -.104E+03 0.944E-14 0.269E+03 -.355E+02 0.000E+00 -.862E+01 0.184E-02 0.124E-11 0.204E-02 -.144E+03 0.496E-12 -.570E+03 0.114E+03 0.183E-13 0.559E+03 0.306E+02 0.000E+00 0.107E+02 0.135E-02 -.379E-12 -.291E-02 -.204E+01 -.655E+02 0.901E+03 -.615E+01 0.979E+02 -.907E+03 0.821E+01 -.324E+02 0.572E+01 -.300E-02 0.399E-02 -.111E-02 -.204E+01 0.655E+02 0.901E+03 -.615E+01 -.979E+02 -.907E+03 0.821E+01 0.324E+02 0.572E+01 -.300E-02 -.399E-02 -.111E-02 0.124E+03 -.128E+03 -.572E+03 -.124E+03 0.128E+03 0.533E+03 -.683E+00 0.857E+00 0.383E+02 -.225E-02 0.458E-02 0.804E-02 0.124E+03 0.128E+03 -.572E+03 -.124E+03 -.128E+03 0.533E+03 -.683E+00 -.857E+00 0.383E+02 -.225E-02 -.458E-02 0.804E-02 0.101E+03 0.168E+03 -.541E+03 -.108E+03 -.169E+03 0.505E+03 0.731E+01 0.126E+01 0.355E+02 0.101E-02 -.594E-03 -.677E-02 0.101E+03 -.168E+03 -.541E+03 -.108E+03 0.169E+03 0.505E+03 0.731E+01 -.126E+01 0.355E+02 0.101E-02 0.594E-03 -.677E-02 0.139E+02 0.496E+01 0.865E+03 0.712E+01 0.478E+01 -.841E+03 -.211E+02 -.972E+01 -.238E+02 0.476E-02 -.138E-02 -.431E-03 0.139E+02 -.496E+01 0.865E+03 0.712E+01 -.478E+01 -.841E+03 -.211E+02 0.972E+01 -.238E+02 0.476E-02 0.138E-02 -.431E-03 0.619E+02 0.212E-12 0.276E+03 -.388E+02 0.599E-13 -.244E+03 -.230E+02 0.000E+00 -.322E+02 0.918E-02 -.122E-11 -.204E-02 -.134E+03 0.187E-11 -.944E+03 0.138E+03 -.199E-13 0.904E+03 -.379E+01 0.000E+00 0.399E+02 0.199E-01 -.936E-12 -.299E-02 0.410E+02 0.192E-12 0.883E+02 -.428E+02 -.104E-13 -.966E+02 0.173E+01 0.000E+00 0.831E+01 0.107E-03 0.126E-12 0.337E-03 0.905E+02 -.248E-12 -.905E+02 -.977E+02 -.664E-14 0.950E+02 0.714E+01 0.000E+00 -.457E+01 -.999E-04 0.200E-13 -.269E-03 0.535E+02 0.999E+01 0.150E+03 -.593E+02 -.102E+02 -.153E+03 0.578E+01 0.169E+00 0.378E+01 0.197E-03 0.703E-03 0.634E-03 0.535E+02 -.999E+01 0.150E+03 -.593E+02 0.102E+02 -.153E+03 0.578E+01 -.169E+00 0.378E+01 0.197E-03 -.703E-03 0.634E-03 -.137E+01 0.533E+02 0.307E+02 0.119E+01 -.585E+02 -.255E+02 0.160E+00 0.525E+01 -.518E+01 0.320E-03 0.653E-03 0.828E-03 -.137E+01 -.533E+02 0.307E+02 0.119E+01 0.585E+02 -.255E+02 0.160E+00 -.525E+01 -.518E+01 0.320E-03 -.653E-03 0.828E-03 -.426E+02 -.729E+01 0.729E+02 0.455E+02 0.570E+01 -.805E+02 -.284E+01 0.164E+01 0.755E+01 -.196E-03 -.517E-03 0.748E-03 -.426E+02 0.729E+01 0.729E+02 0.455E+02 -.570E+01 -.805E+02 -.284E+01 -.164E+01 0.755E+01 -.196E-03 0.517E-03 0.748E-03 0.202E+02 -.443E+02 -.177E+02 -.272E+02 0.477E+02 0.171E+02 0.706E+01 -.336E+01 0.560E+00 -.349E-03 -.355E-03 0.264E-03 0.202E+02 0.443E+02 -.177E+02 -.272E+02 -.477E+02 0.171E+02 0.706E+01 0.336E+01 0.560E+00 -.349E-03 0.355E-03 0.264E-03 -.646E+02 0.270E+02 -.651E+02 0.725E+02 -.260E+02 0.668E+02 -.784E+01 -.105E+01 -.176E+01 0.517E-03 0.190E-03 -.170E-03 -.646E+02 -.270E+02 -.651E+02 0.725E+02 0.260E+02 0.668E+02 -.784E+01 0.105E+01 -.176E+01 0.517E-03 -.190E-03 -.170E-03 -.410E+01 0.521E+02 0.523E+02 0.329E+01 -.560E+02 -.595E+02 0.857E+00 0.389E+01 0.725E+01 -.413E-03 0.215E-03 0.140E-04 -.410E+01 -.521E+02 0.523E+02 0.329E+01 0.560E+02 -.595E+02 0.857E+00 -.389E+01 0.725E+01 -.413E-03 -.215E-03 0.140E-04 0.897E+01 0.884E+02 0.979E+02 -.906E+01 -.963E+02 -.992E+02 0.111E+00 0.786E+01 0.133E+01 -.787E-03 0.577E-04 0.245E-03 0.897E+01 -.884E+02 0.979E+02 -.906E+01 0.963E+02 -.992E+02 0.111E+00 -.786E+01 0.133E+01 -.787E-03 -.577E-04 0.245E-03 -.150E+02 0.279E+01 0.138E+02 0.185E+02 -.163E+01 -.783E+01 -.347E+01 -.119E+01 -.599E+01 -.917E-03 -.260E-04 0.676E-03 -.150E+02 -.279E+01 0.138E+02 0.185E+02 0.163E+01 -.783E+01 -.347E+01 0.119E+01 -.599E+01 -.917E-03 0.260E-04 0.676E-03 -.349E+02 -.124E-13 -.219E+03 0.357E+02 0.491E-14 0.228E+03 -.749E+00 0.000E+00 -.849E+01 -.281E-04 0.199E-12 0.182E-03 -.946E+02 -.195E-12 -.571E+02 0.102E+03 -.106E-14 0.536E+02 -.779E+01 0.000E+00 0.353E+01 0.360E-03 0.196E-12 0.758E-03 0.440E+02 -.232E-12 0.532E+02 -.467E+02 0.100E-13 -.609E+02 0.272E+01 0.000E+00 0.764E+01 0.236E-03 -.451E-13 0.277E-03 -.390E+02 -.443E-15 -.180E+03 0.400E+02 -.127E-14 0.187E+03 -.954E+00 0.000E+00 -.700E+01 0.598E-03 -.150E-12 0.410E-03 0.935E+02 -.379E-12 -.115E+03 -.100E+03 0.353E-14 0.120E+03 0.667E+01 0.000E+00 -.521E+01 0.156E-04 -.103E-12 0.485E-03 -.105E+03 -.122E-12 -.533E+02 0.113E+03 0.425E-14 0.496E+02 -.767E+01 0.000E+00 0.367E+01 -.126E-03 -.114E-12 0.276E-03 -.506E+02 0.219E+02 0.967E+02 0.557E+02 -.242E+02 -.929E+02 -.508E+01 0.234E+01 -.380E+01 -.349E-03 0.287E-03 -.571E-04 -.506E+02 -.219E+02 0.967E+02 0.557E+02 0.242E+02 -.929E+02 -.508E+01 -.234E+01 -.380E+01 -.349E-03 -.287E-03 -.571E-04 0.198E+02 0.490E+02 0.193E+03 -.219E+02 -.551E+02 -.197E+03 0.210E+01 0.611E+01 0.398E+01 -.158E-03 0.334E-03 -.344E-04 0.198E+02 -.490E+02 0.193E+03 -.219E+02 0.551E+02 -.197E+03 0.210E+01 -.611E+01 0.398E+01 -.158E-03 -.334E-03 -.344E-04 0.629E+02 -.188E+02 -.166E+03 -.696E+02 0.170E+02 0.170E+03 0.667E+01 0.186E+01 -.440E+01 -.362E-03 0.217E-03 0.598E-03 0.629E+02 0.188E+02 -.166E+03 -.696E+02 -.170E+02 0.170E+03 0.667E+01 -.186E+01 -.440E+01 -.362E-03 -.217E-03 0.598E-03 -.947E+01 -.460E+02 -.162E+03 0.152E+02 0.493E+02 0.166E+03 -.575E+01 -.337E+01 -.382E+01 -.500E-04 0.199E-03 0.633E-03 -.947E+01 0.460E+02 -.162E+03 0.152E+02 -.493E+02 0.166E+03 -.575E+01 0.337E+01 -.382E+01 -.500E-04 -.199E-03 0.633E-03 0.448E+02 0.159E+02 -.189E+03 -.494E+02 -.133E+02 0.195E+03 0.461E+01 -.266E+01 -.621E+01 -.185E-03 0.166E-03 -.117E-03 0.448E+02 -.159E+02 -.189E+03 -.494E+02 0.133E+02 0.195E+03 0.461E+01 0.266E+01 -.621E+01 -.185E-03 -.166E-03 -.117E-03 -.115E+02 0.501E+02 -.134E+03 0.171E+02 -.532E+02 0.136E+03 -.560E+01 0.316E+01 -.223E+01 0.417E-05 0.270E-03 -.409E-03 -.115E+02 -.501E+02 -.134E+03 0.171E+02 0.532E+02 0.136E+03 -.560E+01 -.316E+01 -.223E+01 0.417E-05 -.270E-03 -.409E-03 0.177E+02 0.694E+02 0.167E+03 -.190E+02 -.770E+02 -.169E+03 0.128E+01 0.756E+01 0.166E+01 0.367E-03 0.179E-03 0.420E-04 0.177E+02 -.694E+02 0.167E+03 -.190E+02 0.770E+02 -.169E+03 0.128E+01 -.756E+01 0.166E+01 0.367E-03 -.179E-03 0.420E-04 0.457E+02 -.371E+02 0.198E+03 -.502E+02 0.420E+02 -.202E+03 0.442E+01 -.488E+01 0.436E+01 0.482E-03 -.169E-03 0.142E-03 0.457E+02 0.371E+02 0.198E+03 -.502E+02 -.420E+02 -.202E+03 0.442E+01 0.488E+01 0.436E+01 0.482E-03 0.169E-03 0.142E-03 -.169E+02 -.181E-12 0.146E+03 0.197E+02 0.114E-13 -.153E+03 -.277E+01 0.000E+00 0.677E+01 0.401E-03 -.101E-13 0.250E-03 0.635E+02 -.393E-12 -.207E+03 -.710E+02 0.250E-14 0.211E+03 0.748E+01 0.000E+00 -.403E+01 0.735E-03 -.154E-12 0.313E-03 0.850E+02 -.142E-12 0.525E+02 -.933E+02 0.117E-13 -.530E+02 0.823E+01 0.000E+00 0.572E+00 -.559E-05 -.127E-12 -.711E-05 -.816E+02 -.584E-13 -.208E+03 0.880E+02 0.308E-16 0.214E+03 -.644E+01 0.000E+00 -.557E+01 0.952E-03 -.101E-12 -.105E-02 ----------------------------------------------------------------------------------------------- 0.660E+02 -.468E-11 0.130E+03 -.138E-11 0.139E-12 0.179E-11 -.660E+02 0.000E+00 -.131E+03 -.750E-02 0.160E-10 0.173E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.93900 8.02780 1.57266 0.006044 0.000000 -0.014424 4.45641 8.02780 4.09157 -0.003202 0.000000 -0.004794 5.59075 13.19522 4.55684 -0.000604 0.002839 -0.000436 5.59075 2.86038 4.55684 -0.000604 -0.002839 -0.000436 0.02868 0.00000 4.20555 -0.000289 0.000000 0.000865 3.41944 0.00000 1.34039 -0.005017 0.000000 0.001913 2.87488 4.95484 2.18398 -0.001571 -0.002440 0.000393 2.87488 11.10076 2.18398 -0.001571 0.002440 0.000393 8.87858 12.18220 3.26243 0.003696 0.007206 0.009824 8.87858 3.87340 3.26243 0.003696 -0.007206 0.009824 1.39508 12.18730 7.97592 0.006012 0.003309 0.003075 1.39508 3.86830 7.97592 0.006012 -0.003309 0.003075 8.39610 0.00000 8.23564 -0.004199 0.000000 -0.003150 3.46505 8.02780 7.98376 -0.001510 0.000000 -0.007016 6.15711 11.80492 8.21292 0.004432 0.006333 -0.005475 6.15711 4.25068 8.21292 0.004432 -0.006333 -0.005475 8.52786 13.35522 6.15764 -0.018749 0.006462 -0.012562 8.52786 2.70038 6.15764 -0.018749 -0.006462 -0.012562 3.78832 10.75459 5.94677 -0.015442 -0.006526 -0.016109 3.78832 5.30101 5.94677 -0.015442 0.006526 -0.016109 8.52529 13.27945 9.90135 -0.003038 0.009022 -0.035105 8.52529 2.77615 9.90135 -0.003038 -0.009022 -0.035105 3.56323 10.76204 9.81728 0.002467 -0.013722 0.018241 3.56323 5.29356 9.81728 0.002467 0.013722 0.018241 1.37815 8.02780 2.79461 -0.001896 0.000000 -0.010370 7.54544 8.02780 4.89848 0.004981 0.000000 -0.002794 2.77052 14.11995 3.69263 -0.000863 -0.000560 -0.000559 2.77052 1.93565 3.69263 -0.000863 0.000560 -0.000559 6.45445 0.00000 1.99290 0.002320 0.000000 -0.002381 0.41633 0.00000 1.02401 -0.002600 0.000000 0.001571 5.69504 5.70414 1.17906 -0.002520 0.006149 -0.003619 5.69504 10.35146 1.17906 -0.002520 -0.006149 -0.003619 4.74843 11.67012 6.60050 -0.003451 -0.001264 -0.006209 4.74843 4.38548 6.60050 -0.003451 0.001264 -0.006209 9.48956 12.27976 6.44320 -0.004713 0.004864 -0.001607 9.48956 3.77584 6.44320 -0.004713 -0.004864 -0.001607 7.18552 13.05845 6.66118 0.022083 -0.006275 0.003430 7.18552 2.99715 6.66118 0.022083 0.006275 0.003430 9.03171 14.68105 6.61277 0.015198 0.005828 0.009964 9.03171 1.37455 6.61277 0.015198 -0.005828 0.009964 3.97310 9.36196 6.41013 0.004965 -0.024442 0.010045 3.97310 6.69364 6.41013 0.004965 0.024442 0.010045 2.37787 11.21782 6.19706 -0.010362 0.021564 0.016286 2.37787 4.83778 6.19706 -0.010362 -0.021564 0.016286 8.41810 13.48576 4.62990 0.006717 -0.017644 -0.014514 8.41810 2.56984 4.62990 0.006717 0.017644 -0.014514 4.03416 10.78042 4.46670 0.016818 0.003886 0.003967 4.03416 5.27518 4.46670 0.016818 -0.003886 0.003967 1.50184 8.02780 7.11264 -0.001572 0.000000 0.005617 7.79880 10.50149 3.20964 0.004879 -0.007269 -0.007201 7.79880 5.55411 3.20964 0.004879 0.007269 -0.007201 2.08932 14.02305 7.10505 0.004396 0.000667 -0.003464 2.08932 2.03255 7.10505 0.004396 -0.000667 -0.003464 7.29164 10.13833 7.49573 0.000186 -0.012012 -0.000302 7.29164 5.91727 7.49573 0.000186 0.012012 -0.000302 0.80554 10.99476 4.00907 -0.002014 0.003742 -0.001123 0.80554 5.06084 4.00907 -0.002014 -0.003742 -0.001123 2.96819 11.99390 9.16696 -0.008394 0.002155 -0.001634 2.96819 4.06170 9.16696 -0.008394 -0.002155 -0.001634 7.74848 12.06671 9.42942 0.012400 0.001568 0.021407 7.74848 3.98889 9.42942 0.012400 -0.001568 0.021407 0.24416 13.24369 9.20287 -0.007081 -0.001341 0.010025 0.24416 2.81191 9.20287 -0.007081 0.001341 0.010025 7.77336 14.50476 9.38179 0.003260 0.015731 -0.001257 7.77336 1.55084 9.38179 0.003260 -0.015731 -0.001257 2.84721 9.56839 9.15305 -0.000201 0.000930 -0.004168 2.84721 6.48721 9.15305 -0.000201 -0.000930 -0.004168 4.99811 10.71080 9.41826 -0.001903 0.001668 0.007248 4.99811 5.34480 9.41826 -0.001903 -0.001668 0.007248 8.64955 13.32158 11.33509 -0.004974 -0.010994 0.001890 8.64955 2.73402 11.33509 -0.004974 0.010994 0.001890 3.36856 10.73847 11.24069 -0.001894 0.003899 -0.013187 3.36856 5.31713 11.24069 -0.001894 -0.003899 -0.013187 5.35498 8.02780 8.71726 -0.009105 0.000000 0.001475 6.51812 0.00000 7.33410 -0.004143 0.000000 -0.003945 0.74763 0.00000 8.81620 -0.011264 0.000000 0.007483 0.59334 2.95762 2.00633 -0.001459 -0.000069 0.004246 0.59334 13.09798 2.00633 -0.001459 0.000069 0.004246 5.28510 13.63651 8.73117 0.003080 -0.008978 -0.005450 5.28510 2.41909 8.73117 0.003080 0.008978 -0.005450 0.41882 10.38730 8.61650 0.008845 -0.004089 -0.002717 0.41882 5.66830 8.61650 0.008845 0.004089 -0.002717 7.29633 3.11101 2.06122 0.001712 -0.000019 0.006823 7.29633 12.94459 2.06122 0.001712 0.000019 0.006823 5.34600 0.00000 4.81208 0.019899 0.000000 0.000685 0.98355 0.00000 11.40008 -0.020695 0.000000 -0.020361 1.28050 8.02780 6.16935 -0.011001 0.000000 0.008406 0.66902 8.02780 7.61361 -0.002919 0.000000 -0.003544 6.95165 10.45934 2.66155 -0.005833 0.002904 -0.003646 6.95165 5.59626 2.66155 -0.005833 -0.002904 -0.003646 7.76123 9.78188 3.90076 0.001393 0.000902 0.000384 7.76123 6.27372 3.90076 0.001393 -0.000902 0.000384 2.40181 13.83742 6.19744 -0.005296 -0.001015 0.002626 2.40181 2.21818 6.19744 -0.005296 0.001015 0.002626 1.19932 14.44287 6.99821 -0.000862 0.009918 0.003148 1.19932 1.61273 6.99821 -0.000862 -0.009918 0.003148 8.25135 10.25380 7.68212 0.013350 -0.000053 -0.002243 8.25135 5.80180 7.68212 0.013350 0.000053 -0.002243 7.21386 9.68458 6.63592 0.019695 0.001906 0.005193 7.21386 6.37102 6.63592 0.019695 -0.001906 0.005193 0.79762 10.02165 3.85445 0.002924 0.004143 0.002756 0.79762 6.03395 3.85445 0.002924 -0.004143 0.002756 1.31552 11.14461 4.87218 0.002520 -0.001553 -0.001908 1.31552 4.91099 4.87218 0.002520 0.001553 -0.001908 5.46171 8.02780 9.68269 0.007675 0.000000 -0.008959 6.24334 8.02780 8.33145 0.005824 0.000000 -0.008648 6.17356 0.00000 6.41634 -0.004603 0.000000 0.006496 0.90039 0.00000 9.81257 0.014777 0.000000 0.005038 5.74101 0.00000 7.91729 -0.002921 0.000000 -0.005029 1.62317 0.00000 8.40257 -0.003050 0.000000 0.003514 1.35258 2.59904 2.57505 -0.002813 -0.000284 -0.001635 1.35258 13.45656 2.57505 -0.002813 0.000284 -0.001635 0.32178 2.14603 1.49406 -0.001518 0.001201 -0.001567 0.32178 13.90957 1.49406 -0.001518 -0.001201 -0.001567 4.50553 13.42443 9.28744 0.003689 0.003321 0.000907 4.50553 2.63117 9.28744 0.003689 -0.003321 0.000907 6.01247 14.06738 9.25503 -0.011860 -0.006388 0.000339 6.01247 1.98822 9.25503 -0.011860 0.006388 0.000339 9.48507 10.69928 9.37833 0.004817 0.004631 0.015812 9.48507 5.35632 9.37833 0.004817 -0.004631 0.015812 1.25323 9.92556 8.96996 -0.002798 0.000438 -0.000547 1.25323 6.13004 8.96996 -0.002798 -0.000438 -0.000547 7.11887 2.16358 1.83628 -0.001562 -0.004127 -0.000561 7.11887 13.89202 1.83628 -0.001562 0.004127 -0.000561 6.73474 3.70451 1.50651 -0.005539 0.006667 -0.000517 6.73474 12.35109 1.50651 -0.005539 -0.006667 -0.000517 5.69938 0.00000 3.87699 -0.001309 0.000000 0.012186 0.14199 0.00000 11.88543 -0.026858 0.000000 0.005922 4.37281 0.00000 4.72275 -0.021473 0.000000 0.004638 1.70053 0.00000 12.05052 -0.006341 0.000000 0.012193 ----------------------------------------------------------------------------------- total drift: -0.026363 0.000000 0.012907 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4687117492 eV energy without entropy= -680.4687117492 energy(sigma->0) = -680.46871175 d Force = 0.1103116E-03[ 0.533E-04, 0.167E-03] d Energy = 0.1114173E-03-0.111E-05 d Force = 0.1189511E+01[ 0.119E+01, 0.119E+01] d Ewald = 0.1189509E+01 0.141E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.5656206E-05 (-0.9029637E-03) number of electron 560.0000007 magnetization augmentation part 34.9598127 magnetization free energy = -0.670936507251E+03 energy without entropy= -0.670936507251E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.1458902E-04 (-0.1978951E-04) number of electron 560.0000007 magnetization augmentation part 34.9597972 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1238 1.1238 free energy = -0.670936521840E+03 energy without entropy= -0.670936521840E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) : 0.8826028E-06 (-0.5528716E-06) number of electron 560.0000007 magnetization augmentation part 34.9597972 magnetization free energy = -0.670936520958E+03 energy without entropy= -0.670936520958E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1028 2 -39.8140 3 -39.5831 4 -39.5831 5 -39.9218 6 -40.5846 7 -40.4965 8 -40.4965 9 -44.2105 10 -44.2105 11 -42.3980 12 -42.3980 13 -42.3461 14 -42.3801 15 -42.3130 16 -42.3130 17 -99.0768 18 -99.0768 19 -98.7372 20 -98.7372 21 -97.1144 22 -97.1144 23 -97.2076 24 -97.2076 25 -98.1812 26 -98.3743 27 -98.1892 28 -98.1892 29 -98.1019 30 -97.5062 31 -98.1349 32 -98.1349 33 -78.2836 34 -78.2836 35 -78.5343 36 -78.5343 37 -78.5169 38 -78.5169 39 -78.6900 40 -78.6900 41 -78.2843 42 -78.2843 43 -78.4190 44 -78.4190 45 -78.9703 46 -78.9703 47 -78.2614 48 -78.2614 49 -79.3885 50 -80.3055 51 -80.3055 52 -78.9194 53 -78.9194 54 -79.0299 55 -79.0299 56 -79.9851 57 -79.9851 58 -77.0174 59 -77.0174 60 -76.8937 61 -76.8937 62 -76.8364 63 -76.8364 64 -76.9987 65 -76.9987 66 -77.1925 67 -77.1925 68 -76.9241 69 -76.9241 70 -76.2030 71 -76.2030 72 -76.2748 73 -76.2748 74 -78.5416 75 -78.6424 76 -77.9878 77 -80.2098 78 -80.2098 79 -78.1466 80 -78.1466 81 -78.5317 82 -78.5317 83 -80.3625 84 -80.3625 85 -79.5612 86 -77.9445 87 -43.4474 88 -43.2176 89 -43.3211 90 -43.3211 91 -43.5462 92 -43.5462 93 -42.7818 94 -42.7818 95 -42.4254 96 -42.4254 97 -42.4510 98 -42.4510 99 -42.9101 100 -42.9101 101 -43.6328 102 -43.6328 103 -42.6465 104 -42.6465 105 -42.3588 106 -42.5074 107 -42.3567 108 -40.8740 109 -42.5778 110 -42.2763 111 -43.2210 112 -43.2210 113 -43.3996 114 -43.3996 115 -41.7448 116 -41.7448 117 -41.4269 118 -41.4269 119 -42.1512 120 -42.1512 121 -41.3598 122 -41.3598 123 -43.6806 124 -43.6806 125 -43.7895 126 -43.7895 127 -42.8952 128 -41.7428 129 -43.4437 130 -42.0272 E-fermi : -2.6569 XC(G=0): -3.8749 alpha+bet : -3.0568 Fermi energy: -2.6569168485 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8037 2.00000 2 -33.2995 2.00000 3 -33.2189 2.00000 4 -33.2188 2.00000 5 -32.6377 2.00000 6 -32.5420 2.00000 7 -32.3260 2.00000 8 -32.3256 2.00000 9 -27.5063 2.00000 10 -27.4991 2.00000 11 -27.1073 2.00000 12 -27.0997 2.00000 13 -25.5658 2.00000 14 -25.5594 2.00000 15 -25.4578 2.00000 16 -25.4523 2.00000 17 -25.0001 2.00000 18 -24.9982 2.00000 19 -24.7941 2.00000 20 -24.7912 2.00000 21 -24.7553 2.00000 22 -24.7535 2.00000 23 -24.5051 2.00000 24 -24.5034 2.00000 25 -24.2359 2.00000 26 -24.1050 2.00000 27 -23.7426 2.00000 28 -23.7133 2.00000 29 -23.7049 2.00000 30 -23.6895 2.00000 31 -23.4032 2.00000 32 -23.3475 2.00000 33 -23.3368 2.00000 34 -23.3089 2.00000 35 -23.3054 2.00000 36 -23.2663 2.00000 37 -23.1927 2.00000 38 -23.1784 2.00000 39 -23.0925 2.00000 40 -23.0858 2.00000 41 -23.0265 2.00000 42 -22.9704 2.00000 43 -22.9120 2.00000 44 -22.8952 2.00000 45 -22.8520 2.00000 46 -22.7674 2.00000 47 -22.7637 2.00000 48 -22.7489 2.00000 49 -22.7429 2.00000 50 -22.4135 2.00000 51 -21.4907 2.00000 52 -21.4801 2.00000 53 -21.4131 2.00000 54 -21.4073 2.00000 55 -21.3586 2.00000 56 -21.3451 2.00000 57 -21.3278 2.00000 58 -21.3083 2.00000 59 -21.2701 2.00000 60 -21.2625 2.00000 61 -21.2548 2.00000 62 -21.2354 2.00000 63 -18.0080 2.00000 64 -17.8908 2.00000 65 -17.8220 2.00000 66 -17.7888 2.00000 67 -17.7730 2.00000 68 -17.6805 2.00000 69 -17.6663 2.00000 70 -17.3173 2.00000 71 -17.2443 2.00000 72 -17.1753 2.00000 73 -17.1532 2.00000 74 -16.8279 2.00000 75 -16.7823 2.00000 76 -16.7623 2.00000 77 -16.7363 2.00000 78 -16.7214 2.00000 79 -16.7129 2.00000 80 -16.6481 2.00000 81 -16.6465 2.00000 82 -16.5378 2.00000 83 -16.1644 2.00000 84 -16.1540 2.00000 85 -16.0778 2.00000 86 -16.0658 2.00000 87 -16.0428 2.00000 88 -16.0234 2.00000 89 -15.8879 2.00000 90 -15.8709 2.00000 91 -15.8494 2.00000 92 -15.8419 2.00000 93 -15.8295 2.00000 94 -15.8242 2.00000 95 -13.4708 2.00000 96 -13.3159 2.00000 97 -13.2009 2.00000 98 -13.1176 2.00000 99 -12.9953 2.00000 100 -12.8246 2.00000 101 -12.6574 2.00000 102 -12.5595 2.00000 103 -12.4059 2.00000 104 -12.3559 2.00000 105 -12.2346 2.00000 106 -12.2215 2.00000 107 -12.1861 2.00000 108 -12.0229 2.00000 109 -11.8551 2.00000 110 -11.8452 2.00000 111 -11.7340 2.00000 112 -11.6686 2.00000 113 -11.6616 2.00000 114 -11.6048 2.00000 115 -11.5455 2.00000 116 -11.3586 2.00000 117 -11.3208 2.00000 118 -11.1786 2.00000 119 -11.0890 2.00000 120 -11.0229 2.00000 121 -10.9637 2.00000 122 -10.9568 2.00000 123 -10.8900 2.00000 124 -10.8506 2.00000 125 -10.7562 2.00000 126 -10.7507 2.00000 127 -10.7040 2.00000 128 -10.6598 2.00000 129 -10.5937 2.00000 130 -10.5872 2.00000 131 -10.4964 2.00000 132 -10.4137 2.00000 133 -10.4041 2.00000 134 -10.2128 2.00000 135 -10.1725 2.00000 136 -10.0974 2.00000 137 -10.0828 2.00000 138 -10.0517 2.00000 139 -9.9596 2.00000 140 -9.9386 2.00000 141 -9.6952 2.00000 142 -9.6561 2.00000 143 -9.5355 2.00000 144 -9.4199 2.00000 145 -9.3714 2.00000 146 -9.3710 2.00000 147 -9.3468 2.00000 148 -9.2747 2.00000 149 -9.2389 2.00000 150 -8.9756 2.00000 151 -8.9676 2.00000 152 -8.9057 2.00000 153 -8.8916 2.00000 154 -8.6991 2.00000 155 -8.4056 2.00000 156 -8.3693 2.00000 157 -8.3505 2.00000 158 -8.3158 2.00000 159 -8.2188 2.00000 160 -8.1599 2.00000 161 -8.0475 2.00000 162 -8.0071 2.00000 163 -7.9645 2.00000 164 -7.8982 2.00000 165 -7.8921 2.00000 166 -7.8366 2.00000 167 -7.8041 2.00000 168 -7.7699 2.00000 169 -7.7365 2.00000 170 -7.6597 2.00000 171 -7.6570 2.00000 172 -7.5821 2.00000 173 -7.5050 2.00000 174 -7.4537 2.00000 175 -7.4466 2.00000 176 -7.3346 2.00000 177 -7.3264 2.00000 178 -7.2849 2.00000 179 -7.2811 2.00000 180 -7.2421 2.00000 181 -7.2203 2.00000 182 -7.2015 2.00000 183 -7.1751 2.00000 184 -7.1057 2.00000 185 -7.0758 2.00000 186 -7.0643 2.00000 187 -6.9984 2.00000 188 -6.9783 2.00000 189 -6.9291 2.00000 190 -6.9075 2.00000 191 -6.8991 2.00000 192 -6.8335 2.00000 193 -6.7576 2.00000 194 -6.7106 2.00000 195 -6.6932 2.00000 196 -6.6504 2.00000 197 -6.6153 2.00000 198 -6.5442 2.00000 199 -6.4457 2.00000 200 -6.4276 2.00000 201 -6.4270 2.00000 202 -6.3465 2.00000 203 -6.2421 2.00000 204 -6.2278 2.00000 205 -6.2036 2.00000 206 -6.1324 2.00000 207 -6.1178 2.00000 208 -6.0897 2.00000 209 -6.0806 2.00000 210 -6.0670 2.00000 211 -6.0519 2.00000 212 -6.0309 2.00000 213 -6.0262 2.00000 214 -6.0107 2.00000 215 -6.0098 2.00000 216 -5.9811 2.00000 217 -5.9561 2.00000 218 -5.9328 2.00000 219 -5.9230 2.00000 220 -5.8866 2.00000 221 -5.8823 2.00000 222 -5.8793 2.00000 223 -5.8271 2.00000 224 -5.8171 2.00000 225 -5.7891 2.00000 226 -5.7791 2.00000 227 -5.7665 2.00000 228 -5.7337 2.00000 229 -5.7096 2.00000 230 -5.6862 2.00000 231 -5.6578 2.00000 232 -5.6378 2.00000 233 -5.6301 2.00000 234 -5.5390 2.00000 235 -5.5144 2.00000 236 -5.4662 2.00000 237 -5.4060 2.00000 238 -5.3144 2.00000 239 -5.2878 2.00000 240 -5.2560 2.00000 241 -5.2088 2.00000 242 -5.1807 2.00000 243 -5.1527 2.00000 244 -5.1405 2.00000 245 -5.1353 2.00000 246 -5.1014 2.00000 247 -5.0939 2.00000 248 -5.0849 2.00000 249 -5.0610 2.00000 250 -5.0427 2.00000 251 -5.0183 2.00000 252 -5.0156 2.00000 253 -4.9918 2.00000 254 -4.9915 2.00000 255 -4.9662 2.00000 256 -4.9215 2.00000 257 -4.8765 2.00000 258 -4.8286 2.00000 259 -4.8096 2.00000 260 -4.7947 2.00000 261 -4.7886 2.00000 262 -4.7402 2.00000 263 -4.7347 2.00000 264 -4.7058 2.00000 265 -4.6814 2.00000 266 -4.5773 2.00000 267 -4.4720 2.00000 268 -4.3533 2.00000 269 -3.8983 2.00000 270 -3.7257 2.00000 271 -3.6127 2.00000 272 -3.4737 2.00000 273 -3.1367 2.00000 274 -3.0833 2.00000 275 -3.0827 2.00000 276 -3.0543 2.00000 277 -3.0364 2.00000 278 -2.9556 2.00000 279 -2.9274 2.00000 280 -2.9107 2.00000 281 -0.5641 0.00000 282 0.2190 0.00000 283 0.2566 0.00000 284 0.7012 0.00000 285 1.1264 0.00000 286 1.1739 0.00000 287 1.1993 0.00000 288 1.3584 0.00000 289 1.4620 0.00000 290 1.5542 0.00000 291 1.7224 0.00000 292 1.7570 0.00000 293 1.8169 0.00000 294 1.8529 0.00000 295 1.9730 0.00000 296 2.0410 0.00000 297 2.0859 0.00000 298 2.1816 0.00000 299 2.2356 0.00000 300 2.2509 0.00000 301 2.3443 0.00000 302 2.3831 0.00000 303 2.4364 0.00000 304 2.4734 0.00000 305 2.5784 0.00000 306 2.6384 0.00000 307 2.6991 0.00000 308 2.7810 0.00000 309 2.7935 0.00000 310 2.8049 0.00000 311 2.8545 0.00000 312 2.8691 0.00000 313 2.9052 0.00000 314 2.9657 0.00000 315 3.0498 0.00000 316 3.0574 0.00000 317 3.1383 0.00000 318 3.1643 0.00000 319 3.1793 0.00000 320 3.1987 0.00000 321 3.2871 0.00000 322 3.2899 0.00000 323 3.3382 0.00000 324 3.3803 0.00000 325 3.4253 0.00000 326 3.4284 0.00000 327 3.5008 0.00000 328 3.5051 0.00000 329 3.5567 0.00000 330 3.5577 0.00000 331 3.6126 0.00000 332 3.6667 0.00000 333 3.6689 0.00000 334 3.7174 0.00000 335 3.7263 0.00000 336 3.7500 0.00000 337 3.7853 0.00000 338 3.8252 0.00000 339 3.8741 0.00000 340 3.8926 0.00000 341 3.9304 0.00000 342 3.9347 0.00000 343 3.9930 0.00000 344 4.0153 0.00000 345 4.0283 0.00000 346 4.0493 0.00000 347 4.0548 0.00000 348 4.0876 0.00000 349 4.1202 0.00000 350 4.1311 0.00000 351 4.1815 0.00000 352 4.1840 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8037 2.00000 2 -33.2995 2.00000 3 -33.2189 2.00000 4 -33.2188 2.00000 5 -32.6377 2.00000 6 -32.5420 2.00000 7 -32.3260 2.00000 8 -32.3256 2.00000 9 -27.5062 2.00000 10 -27.4990 2.00000 11 -27.1075 2.00000 12 -27.0998 2.00000 13 -25.5650 2.00000 14 -25.5587 2.00000 15 -25.4586 2.00000 16 -25.4531 2.00000 17 -25.0002 2.00000 18 -24.9983 2.00000 19 -24.7942 2.00000 20 -24.7913 2.00000 21 -24.7553 2.00000 22 -24.7535 2.00000 23 -24.5047 2.00000 24 -24.5030 2.00000 25 -24.2359 2.00000 26 -24.1051 2.00000 27 -23.7416 2.00000 28 -23.7124 2.00000 29 -23.7074 2.00000 30 -23.6917 2.00000 31 -23.4026 2.00000 32 -23.3464 2.00000 33 -23.3341 2.00000 34 -23.3098 2.00000 35 -23.3044 2.00000 36 -23.2661 2.00000 37 -23.1930 2.00000 38 -23.1786 2.00000 39 -23.0901 2.00000 40 -23.0845 2.00000 41 -23.0264 2.00000 42 -22.9716 2.00000 43 -22.9145 2.00000 44 -22.8968 2.00000 45 -22.8519 2.00000 46 -22.7669 2.00000 47 -22.7630 2.00000 48 -22.7498 2.00000 49 -22.7438 2.00000 50 -22.4135 2.00000 51 -21.4876 2.00000 52 -21.4772 2.00000 53 -21.4020 2.00000 54 -21.3990 2.00000 55 -21.3626 2.00000 56 -21.3468 2.00000 57 -21.3364 2.00000 58 -21.3156 2.00000 59 -21.2716 2.00000 60 -21.2643 2.00000 61 -21.2549 2.00000 62 -21.2358 2.00000 63 -18.0114 2.00000 64 -17.8909 2.00000 65 -17.8222 2.00000 66 -17.7819 2.00000 67 -17.7734 2.00000 68 -17.6889 2.00000 69 -17.6749 2.00000 70 -17.3168 2.00000 71 -17.2440 2.00000 72 -17.1522 2.00000 73 -17.1439 2.00000 74 -16.8278 2.00000 75 -16.7820 2.00000 76 -16.7622 2.00000 77 -16.7356 2.00000 78 -16.7216 2.00000 79 -16.7145 2.00000 80 -16.6469 2.00000 81 -16.6459 2.00000 82 -16.5583 2.00000 83 -16.1634 2.00000 84 -16.1547 2.00000 85 -16.0780 2.00000 86 -16.0673 2.00000 87 -16.0435 2.00000 88 -16.0233 2.00000 89 -15.8872 2.00000 90 -15.8713 2.00000 91 -15.8493 2.00000 92 -15.8400 2.00000 93 -15.8301 2.00000 94 -15.8243 2.00000 95 -13.4216 2.00000 96 -13.2654 2.00000 97 -13.1910 2.00000 98 -13.1215 2.00000 99 -13.0560 2.00000 100 -12.9079 2.00000 101 -12.6538 2.00000 102 -12.5592 2.00000 103 -12.4028 2.00000 104 -12.3538 2.00000 105 -12.2358 2.00000 106 -12.2208 2.00000 107 -12.1861 2.00000 108 -12.0207 2.00000 109 -11.8800 2.00000 110 -11.8742 2.00000 111 -11.7524 2.00000 112 -11.6566 2.00000 113 -11.6276 2.00000 114 -11.5353 2.00000 115 -11.5292 2.00000 116 -11.3531 2.00000 117 -11.3288 2.00000 118 -11.2043 2.00000 119 -11.0980 2.00000 120 -11.0611 2.00000 121 -10.9294 2.00000 122 -10.9059 2.00000 123 -10.8978 2.00000 124 -10.8458 2.00000 125 -10.8047 2.00000 126 -10.8000 2.00000 127 -10.7453 2.00000 128 -10.6575 2.00000 129 -10.5820 2.00000 130 -10.5700 2.00000 131 -10.4388 2.00000 132 -10.4279 2.00000 133 -10.3794 2.00000 134 -10.1784 2.00000 135 -10.1667 2.00000 136 -10.0911 2.00000 137 -10.0898 2.00000 138 -10.0547 2.00000 139 -9.9726 2.00000 140 -9.9340 2.00000 141 -9.7143 2.00000 142 -9.6784 2.00000 143 -9.5464 2.00000 144 -9.4229 2.00000 145 -9.4089 2.00000 146 -9.3518 2.00000 147 -9.3119 2.00000 148 -9.2752 2.00000 149 -9.1271 2.00000 150 -9.0401 2.00000 151 -8.9739 2.00000 152 -8.9391 2.00000 153 -8.8886 2.00000 154 -8.6736 2.00000 155 -8.4529 2.00000 156 -8.4038 2.00000 157 -8.3754 2.00000 158 -8.2940 2.00000 159 -8.2127 2.00000 160 -8.1558 2.00000 161 -7.9920 2.00000 162 -7.9849 2.00000 163 -7.9575 2.00000 164 -7.9517 2.00000 165 -7.9172 2.00000 166 -7.8378 2.00000 167 -7.7692 2.00000 168 -7.7617 2.00000 169 -7.7300 2.00000 170 -7.6445 2.00000 171 -7.6358 2.00000 172 -7.5698 2.00000 173 -7.4979 2.00000 174 -7.4847 2.00000 175 -7.4729 2.00000 176 -7.4094 2.00000 177 -7.3907 2.00000 178 -7.2825 2.00000 179 -7.2313 2.00000 180 -7.2109 2.00000 181 -7.1744 2.00000 182 -7.1602 2.00000 183 -7.1201 2.00000 184 -7.0797 2.00000 185 -7.0614 2.00000 186 -7.0438 2.00000 187 -7.0230 2.00000 188 -6.9426 2.00000 189 -6.9391 2.00000 190 -6.8898 2.00000 191 -6.8885 2.00000 192 -6.8169 2.00000 193 -6.8149 2.00000 194 -6.7235 2.00000 195 -6.7189 2.00000 196 -6.6980 2.00000 197 -6.6622 2.00000 198 -6.5426 2.00000 199 -6.4560 2.00000 200 -6.4019 2.00000 201 -6.3504 2.00000 202 -6.3139 2.00000 203 -6.2781 2.00000 204 -6.2257 2.00000 205 -6.1951 2.00000 206 -6.1518 2.00000 207 -6.1113 2.00000 208 -6.0921 2.00000 209 -6.0572 2.00000 210 -6.0469 2.00000 211 -6.0354 2.00000 212 -6.0349 2.00000 213 -6.0246 2.00000 214 -6.0060 2.00000 215 -5.9930 2.00000 216 -5.9907 2.00000 217 -5.9757 2.00000 218 -5.9644 2.00000 219 -5.9379 2.00000 220 -5.9113 2.00000 221 -5.8750 2.00000 222 -5.8651 2.00000 223 -5.8529 2.00000 224 -5.8167 2.00000 225 -5.7931 2.00000 226 -5.7712 2.00000 227 -5.7698 2.00000 228 -5.7587 2.00000 229 -5.7260 2.00000 230 -5.6958 2.00000 231 -5.6789 2.00000 232 -5.6302 2.00000 233 -5.6100 2.00000 234 -5.4991 2.00000 235 -5.4841 2.00000 236 -5.4621 2.00000 237 -5.3933 2.00000 238 -5.3368 2.00000 239 -5.2774 2.00000 240 -5.2719 2.00000 241 -5.1875 2.00000 242 -5.1779 2.00000 243 -5.1698 2.00000 244 -5.1547 2.00000 245 -5.1527 2.00000 246 -5.1185 2.00000 247 -5.1158 2.00000 248 -5.1001 2.00000 249 -5.0817 2.00000 250 -5.0532 2.00000 251 -5.0430 2.00000 252 -5.0153 2.00000 253 -5.0100 2.00000 254 -4.9642 2.00000 255 -4.9137 2.00000 256 -4.9099 2.00000 257 -4.8834 2.00000 258 -4.8792 2.00000 259 -4.8238 2.00000 260 -4.8044 2.00000 261 -4.7835 2.00000 262 -4.7496 2.00000 263 -4.7372 2.00000 264 -4.7064 2.00000 265 -4.6900 2.00000 266 -4.5751 2.00000 267 -4.4713 2.00000 268 -4.3558 2.00000 269 -3.8452 2.00000 270 -3.6794 2.00000 271 -3.6586 2.00000 272 -3.5201 2.00000 273 -3.1400 2.00000 274 -3.0900 2.00000 275 -3.0783 2.00000 276 -3.0608 2.00000 277 -3.0109 2.00000 278 -2.9450 2.00000 279 -2.9415 2.00000 280 -2.9237 2.00000 281 -0.0729 0.00000 282 -0.0395 0.00000 283 0.5460 0.00000 284 0.7169 0.00000 285 0.7466 0.00000 286 0.9017 0.00000 287 0.9352 0.00000 288 1.2266 0.00000 289 1.6101 0.00000 290 1.7107 0.00000 291 1.7213 0.00000 292 1.7754 0.00000 293 1.8630 0.00000 294 1.8871 0.00000 295 1.9684 0.00000 296 2.0796 0.00000 297 2.1157 0.00000 298 2.1467 0.00000 299 2.2241 0.00000 300 2.3489 0.00000 301 2.3756 0.00000 302 2.4208 0.00000 303 2.5108 0.00000 304 2.5472 0.00000 305 2.5897 0.00000 306 2.6395 0.00000 307 2.6858 0.00000 308 2.6872 0.00000 309 2.7694 0.00000 310 2.7970 0.00000 311 2.8310 0.00000 312 2.8975 0.00000 313 2.9162 0.00000 314 2.9980 0.00000 315 3.0316 0.00000 316 3.0885 0.00000 317 3.1694 0.00000 318 3.1714 0.00000 319 3.2193 0.00000 320 3.2272 0.00000 321 3.2419 0.00000 322 3.2664 0.00000 323 3.2706 0.00000 324 3.3586 0.00000 325 3.3898 0.00000 326 3.4206 0.00000 327 3.4504 0.00000 328 3.4722 0.00000 329 3.5334 0.00000 330 3.5834 0.00000 331 3.6100 0.00000 332 3.6467 0.00000 333 3.6698 0.00000 334 3.7280 0.00000 335 3.7525 0.00000 336 3.7538 0.00000 337 3.7731 0.00000 338 3.8039 0.00000 339 3.8057 0.00000 340 3.8112 0.00000 341 3.8707 0.00000 342 3.8976 0.00000 343 3.9097 0.00000 344 3.9308 0.00000 345 3.9698 0.00000 346 4.0449 0.00000 347 4.0539 0.00000 348 4.0893 0.00000 349 4.1100 0.00000 350 4.1208 0.00000 351 4.1628 0.00000 352 4.1708 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.095 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.095 -1.335 0.000 0.003 -0.002 0.000 0.003 -0.002 0.000 0.000 -18.263 -0.000 -0.000 -17.964 -0.000 -0.000 0.001 0.003 -0.000 -18.268 0.007 -0.000 -17.969 0.007 -0.001 -0.002 -0.000 0.007 -18.261 -0.000 0.007 -17.961 0.000 0.000 -17.964 -0.000 -0.000 -17.662 -0.000 -0.000 0.001 0.003 -0.000 -17.969 0.007 -0.000 -17.667 0.007 -0.001 -0.002 -0.000 0.007 -17.961 -0.000 0.007 -17.660 -0.000 -0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.000 -0.000 0.002 0.000 0.000 0.002 0.000 0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.006 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.046 -0.021 0.000 -0.047 0.022 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.197 0.000 -0.226 0.093 0.000 0.192 -0.079 0.000 0.000 -0.008 0.007 0.000 0.000 0.000 3.151 0.000 0.000 -1.139 0.000 0.000 0.057 -0.038 0.000 0.000 0.000 0.046 -0.226 0.000 2.633 0.362 0.000 -0.684 -0.291 0.000 0.000 -0.041 0.007 0.007 -0.021 0.093 0.000 0.362 3.156 0.000 -0.291 -1.126 0.000 0.000 -0.014 -0.025 -0.026 0.000 0.000 -1.139 0.000 0.000 1.139 0.000 0.000 -0.049 0.030 0.000 0.000 0.000 -0.047 0.192 0.000 -0.684 -0.291 0.000 0.743 0.222 0.000 0.000 0.032 -0.005 -0.006 0.022 -0.079 0.000 -0.291 -1.126 0.000 0.222 1.107 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.057 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.038 0.000 0.000 0.030 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.041 -0.014 0.000 0.032 0.012 0.000 0.000 0.005 -0.001 -0.000 -0.004 0.007 0.000 0.007 -0.025 0.000 -0.005 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.000 0.000 0.007 -0.026 0.000 -0.006 0.025 0.000 0.000 -0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130499 Edisp (eV): -9.53220 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127530.65554126802.78502************ -0.00000 0.00000 711.65767 Hartree136529.43730136496.34562************ -0.00000 -0.00000 442.00994 E(xc) -2505.55390 -2509.42231 -2506.59987 -0.00000 0.00000 2.13932 Local ************************254909.12946 0.00000 -0.00000 -1104.55400 n-local -683.04760 -691.85221 -680.75432 0.00000 -0.00000 -2.70496 augment 154.27757 170.03203 156.10027 0.00000 -0.00000 -2.60525 Kinetic 10153.64868 10374.34933 10180.75456 0.00000 -0.00000 -46.35888 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.69052 -11.22404 -8.36495 -0.00000 0.00000 0.42326 ------------------------------------------------------------------------------------- Total -5.27880 -5.84894 -3.71237 0.00000 0.00000 0.00711 in kB -2.19445 -2.43146 -1.54327 0.00000 0.00000 0.00295 external pressure = -2.06 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.608E+02 0.785E-11 0.133E+04 0.602E+02 0.312E-13 -.133E+04 0.597E+00 0.000E+00 -.135E+01 0.107E-02 0.542E-11 0.301E-02 -.496E+02 0.702E-11 0.872E+03 0.492E+02 -.918E-14 -.868E+03 0.489E+00 0.000E+00 -.320E+01 0.121E-02 -.160E-11 0.311E-02 0.875E+02 -.650E+02 0.672E+03 -.877E+02 0.646E+02 -.670E+03 0.121E+00 0.376E+00 -.244E+01 0.153E-02 -.235E-03 0.701E-03 0.875E+02 0.650E+02 0.672E+03 -.877E+02 -.646E+02 -.670E+03 0.121E+00 -.376E+00 -.244E+01 0.153E-02 0.235E-03 0.701E-03 -.850E+02 0.159E-11 0.773E+03 0.846E+02 -.120E-13 -.773E+03 0.351E+00 0.000E+00 -.610E+00 -.139E-03 0.338E-12 0.166E-02 -.595E+02 0.326E-12 0.135E+04 0.582E+02 0.976E-14 -.134E+04 0.129E+01 0.000E+00 -.253E+01 0.288E-03 -.150E-11 -.738E-03 -.531E+01 -.459E+02 0.135E+04 0.645E+01 0.463E+02 -.135E+04 -.104E+01 -.417E+00 -.307E+01 -.225E-02 -.611E-03 0.586E-04 -.531E+01 0.459E+02 0.135E+04 0.645E+01 -.463E+02 -.135E+04 -.104E+01 0.417E+00 -.307E+01 -.225E-02 0.611E-03 0.586E-04 -.535E+01 0.212E+02 0.231E+03 0.504E+01 -.205E+02 -.230E+03 0.324E+00 -.633E+00 -.108E+01 -.267E-04 -.229E-03 0.368E-03 -.535E+01 -.212E+02 0.231E+03 0.504E+01 0.205E+02 -.230E+03 0.324E+00 0.633E+00 -.108E+01 -.267E-04 0.229E-03 0.368E-03 -.136E+02 0.650E+01 -.130E+03 0.136E+02 -.589E+01 0.131E+03 0.703E-01 -.600E+00 -.192E+01 -.884E-05 -.619E-04 0.437E-03 -.136E+02 -.650E+01 -.130E+03 0.136E+02 0.589E+01 0.131E+03 0.703E-01 0.600E+00 -.192E+01 -.884E-05 0.619E-04 0.437E-03 0.108E+02 -.179E-12 -.153E+03 -.111E+02 0.963E-14 0.154E+03 0.298E+00 0.000E+00 -.149E+01 0.229E-03 0.768E-13 0.539E-03 0.509E+01 0.929E-12 -.137E+03 -.480E+01 0.136E-13 0.138E+03 -.293E+00 0.000E+00 -.126E+01 -.259E-03 -.102E-12 0.123E-03 -.600E+00 0.184E+02 -.152E+03 0.322E+00 -.183E+02 0.154E+03 0.269E+00 -.588E-01 -.187E+01 0.232E-03 -.482E-04 0.480E-03 -.600E+00 -.184E+02 -.152E+03 0.322E+00 0.183E+02 0.154E+03 0.269E+00 0.588E-01 -.187E+01 0.232E-03 0.482E-04 0.480E-03 0.555E+01 0.273E+02 0.782E+02 -.580E+01 -.293E+02 -.742E+02 0.227E+00 0.199E+01 -.412E+01 0.104E-02 -.558E-03 0.678E-03 0.555E+01 -.273E+02 0.782E+02 -.580E+01 0.293E+02 -.742E+02 0.227E+00 -.199E+01 -.412E+01 0.104E-02 0.558E-03 0.678E-03 -.250E+01 0.123E+02 0.108E+03 0.381E+01 -.129E+02 -.107E+03 -.131E+01 0.620E+00 -.572E+00 -.391E-03 0.489E-03 0.370E-02 -.250E+01 -.123E+02 0.108E+03 0.381E+01 0.129E+02 -.107E+03 -.131E+01 -.620E+00 -.572E+00 -.391E-03 -.489E-03 0.370E-02 0.217E+02 0.433E+02 -.860E+03 -.200E+02 -.438E+02 0.867E+03 -.173E+01 0.490E+00 -.689E+01 0.751E-03 -.606E-03 0.275E-02 0.217E+02 -.433E+02 -.860E+03 -.200E+02 0.438E+02 0.867E+03 -.173E+01 -.490E+00 -.689E+01 0.751E-03 0.606E-03 0.275E-02 -.703E+01 0.154E+02 -.846E+03 0.784E+01 -.141E+02 0.854E+03 -.835E+00 -.135E+01 -.767E+01 -.131E-02 0.112E-02 -.644E-03 -.703E+01 -.154E+02 -.846E+03 0.784E+01 0.141E+02 0.854E+03 -.835E+00 0.135E+01 -.767E+01 -.131E-02 -.112E-02 -.644E-03 0.127E+02 0.304E-12 0.864E+03 -.126E+02 0.155E-13 -.865E+03 -.171E+00 0.000E+00 0.111E+00 -.252E-02 0.994E-12 0.258E-02 -.663E+02 0.513E-11 0.287E+03 0.664E+02 0.586E-14 -.286E+03 -.159E+00 0.000E+00 -.792E+00 0.806E-03 -.102E-11 0.143E-02 -.482E+02 -.545E+02 0.622E+03 0.486E+02 0.548E+02 -.621E+03 -.334E+00 -.242E+00 -.691E+00 -.362E-04 0.375E-04 0.784E-03 -.482E+02 0.545E+02 0.622E+03 0.486E+02 -.548E+02 -.621E+03 -.334E+00 0.242E+00 -.691E+00 -.362E-04 -.375E-04 0.784E-03 0.130E+02 0.164E-11 0.100E+04 -.125E+02 -.284E-13 -.100E+04 -.603E+00 0.000E+00 0.559E+00 0.190E-03 -.169E-11 -.242E-03 0.276E+02 -.473E-11 0.110E+04 -.280E+02 -.355E-14 -.110E+04 0.555E+00 0.000E+00 0.622E+00 -.214E-04 -.379E-12 -.423E-03 0.480E+02 -.341E+02 0.110E+04 -.486E+02 0.344E+02 -.110E+04 0.522E+00 -.389E+00 0.103E+01 0.121E-02 -.167E-02 0.174E-02 0.480E+02 0.341E+02 0.110E+04 -.486E+02 -.344E+02 -.110E+04 0.522E+00 0.389E+00 0.103E+01 0.121E-02 0.167E-02 0.174E-02 -.141E+03 -.142E+03 -.143E+03 0.167E+03 0.171E+03 0.161E+03 -.258E+02 -.289E+02 -.183E+02 -.278E-02 0.438E-02 0.195E-02 -.141E+03 0.142E+03 -.143E+03 0.167E+03 -.171E+03 0.161E+03 -.258E+02 0.289E+02 -.183E+02 -.278E-02 -.438E-02 0.195E-02 -.128E+03 0.246E+03 -.289E+02 0.155E+03 -.282E+03 0.347E+02 -.270E+02 0.359E+02 -.582E+01 -.135E-02 -.366E-03 -.969E-03 -.128E+03 -.246E+03 -.289E+02 0.155E+03 0.282E+03 0.347E+02 -.270E+02 -.359E+02 -.582E+01 -.135E-02 0.366E-03 -.969E-03 0.235E+03 0.626E+02 -.131E+03 -.277E+03 -.692E+02 0.147E+03 0.425E+02 0.654E+01 -.160E+02 0.199E-02 0.144E-02 0.113E-02 0.235E+03 -.626E+02 -.131E+03 -.277E+03 0.692E+02 0.147E+03 0.425E+02 -.654E+01 -.160E+02 0.199E-02 -.144E-02 0.113E-02 -.899E+02 -.199E+03 -.859E+02 0.104E+03 0.238E+03 0.975E+02 -.141E+02 -.381E+02 -.117E+02 0.128E-02 0.119E-02 0.126E-02 -.899E+02 0.199E+03 -.859E+02 0.104E+03 -.238E+03 0.975E+02 -.141E+02 0.381E+02 -.117E+02 0.128E-02 -.119E-02 0.126E-02 -.604E+02 0.216E+03 -.635E+02 0.680E+02 -.256E+03 0.751E+02 -.766E+01 0.400E+02 -.116E+02 0.433E-02 -.348E-02 0.571E-02 -.604E+02 -.216E+03 -.635E+02 0.680E+02 0.256E+03 0.751E+02 -.766E+01 -.400E+02 -.116E+02 0.433E-02 0.348E-02 0.571E-02 0.202E+03 -.350E+02 0.110E+02 -.240E+03 0.467E+02 -.397E+01 0.375E+02 -.117E+02 -.704E+01 -.599E-02 0.951E-04 0.745E-02 0.202E+03 0.350E+02 0.110E+02 -.240E+03 -.467E+02 -.397E+01 0.375E+02 0.117E+02 -.704E+01 -.599E-02 -.951E-04 0.745E-02 0.155E+02 -.196E+02 0.611E+03 -.208E+02 0.301E+02 -.644E+03 0.530E+01 -.105E+02 0.329E+02 0.145E-02 -.182E-02 -.787E-04 0.155E+02 0.196E+02 0.611E+03 -.208E+02 -.301E+02 -.644E+03 0.530E+01 0.105E+02 0.329E+02 0.145E-02 0.182E-02 -.787E-04 -.676E+02 0.178E+02 0.653E+03 0.754E+02 -.168E+02 -.694E+03 -.781E+01 -.103E+01 0.412E+02 0.188E-02 0.241E-04 0.306E-02 -.676E+02 -.178E+02 0.653E+03 0.754E+02 0.168E+02 -.694E+03 -.781E+01 0.103E+01 0.412E+02 0.188E-02 -.241E-04 0.306E-02 0.130E+03 -.928E-12 -.166E+03 -.940E+02 0.173E-14 0.182E+03 -.362E+02 0.000E+00 -.159E+02 0.989E-03 0.771E-13 -.245E-02 -.372E+02 0.445E+02 0.627E+03 0.594E+02 -.269E+02 -.633E+03 -.222E+02 -.176E+02 0.556E+01 0.178E-02 0.569E-02 0.538E-02 -.372E+02 -.445E+02 0.627E+03 0.594E+02 0.269E+02 -.633E+03 -.222E+02 0.176E+02 0.556E+01 0.178E-02 -.569E-02 0.538E-02 -.187E+03 -.112E+03 -.222E+03 0.209E+03 0.110E+03 0.259E+03 -.221E+02 0.252E+01 -.368E+02 -.180E-03 -.429E-02 0.104E-02 -.187E+03 0.112E+03 -.222E+03 0.209E+03 -.110E+03 0.259E+03 -.221E+02 -.252E+01 -.368E+02 -.180E-03 0.429E-02 0.104E-02 -.224E+02 0.156E+03 -.304E+03 -.599E+01 -.148E+03 0.330E+03 0.284E+02 -.798E+01 -.255E+02 -.367E-02 0.155E-02 -.191E-02 -.224E+02 -.156E+03 -.304E+03 -.599E+01 0.148E+03 0.330E+03 0.284E+02 0.798E+01 -.255E+02 -.367E-02 -.155E-02 -.191E-02 0.484E+02 0.671E+02 0.541E+03 -.583E+02 -.422E+02 -.557E+03 0.993E+01 -.248E+02 0.160E+02 -.442E-02 0.153E-03 -.509E-03 0.484E+02 -.671E+02 0.541E+03 -.583E+02 0.422E+02 -.557E+03 0.993E+01 0.248E+02 0.160E+02 -.442E-02 -.153E-03 -.509E-03 0.731E+02 -.250E+03 -.647E+03 -.833E+02 0.284E+03 0.635E+03 0.103E+02 -.346E+02 0.117E+02 -.427E-02 0.225E-02 0.221E-02 0.731E+02 0.250E+03 -.647E+03 -.833E+02 -.284E+03 0.635E+03 0.103E+02 0.346E+02 0.117E+02 -.427E-02 -.225E-02 0.221E-02 0.133E+03 0.287E+03 -.749E+03 -.149E+03 -.321E+03 0.743E+03 0.161E+02 0.335E+02 0.631E+01 0.106E-02 -.952E-03 0.482E-02 0.133E+03 -.287E+03 -.749E+03 -.149E+03 0.321E+03 0.743E+03 0.161E+02 -.335E+02 0.631E+01 0.106E-02 0.952E-03 0.482E-02 -.261E+03 0.211E+02 -.653E+03 0.297E+03 -.160E+02 0.639E+03 -.361E+02 -.511E+01 0.136E+02 -.485E-03 0.366E-03 0.240E-02 -.261E+03 -.211E+02 -.653E+03 0.297E+03 0.160E+02 0.639E+03 -.361E+02 0.511E+01 0.136E+02 -.485E-03 -.366E-03 0.240E-02 0.184E+03 -.197E+03 -.724E+03 -.205E+03 0.225E+03 0.716E+03 0.209E+02 -.278E+02 0.827E+01 0.966E-03 0.730E-03 0.195E-02 0.184E+03 0.197E+03 -.724E+03 -.205E+03 -.225E+03 0.716E+03 0.209E+02 0.278E+02 0.827E+01 0.966E-03 -.730E-03 0.195E-02 0.134E+03 0.221E+03 -.661E+03 -.151E+03 -.247E+03 0.650E+03 0.170E+02 0.265E+02 0.110E+02 -.251E-02 0.164E-02 -.150E-02 0.134E+03 -.221E+03 -.661E+03 -.151E+03 0.247E+03 0.650E+03 0.170E+02 -.265E+02 0.110E+02 -.251E-02 -.164E-02 -.150E-02 -.280E+03 0.544E+02 -.748E+03 0.320E+03 -.619E+02 0.743E+03 -.400E+02 0.747E+01 0.512E+01 -.809E-03 -.263E-03 0.175E-03 -.280E+03 -.544E+02 -.748E+03 0.320E+03 0.619E+02 0.743E+03 -.400E+02 -.747E+01 0.512E+01 -.809E-03 0.263E-03 0.175E-03 -.500E+00 0.479E+02 -.125E+04 0.514E+01 -.467E+02 0.131E+04 -.465E+01 -.120E+01 -.531E+02 0.619E-03 -.307E-02 0.270E-03 -.500E+00 -.479E+02 -.125E+04 0.514E+01 0.467E+02 0.131E+04 -.465E+01 0.120E+01 -.531E+02 0.619E-03 0.307E-02 0.270E-03 0.330E+02 0.203E+02 -.125E+04 -.403E+02 -.211E+02 0.130E+04 0.724E+01 0.882E+00 -.536E+02 -.721E-05 0.238E-03 -.224E-02 0.330E+02 -.203E+02 -.125E+04 -.403E+02 0.211E+02 0.130E+04 0.724E+01 -.882E+00 -.536E+02 -.721E-05 -.238E-03 -.224E-02 -.129E+03 -.336E-11 -.597E+03 0.974E+02 0.155E-15 0.579E+03 0.312E+02 0.000E+00 0.184E+02 0.232E-03 -.204E-12 0.532E-02 0.139E+03 -.135E-11 -.260E+03 -.103E+03 0.866E-14 0.269E+03 -.355E+02 0.000E+00 -.862E+01 0.111E-02 0.853E-12 0.157E-02 -.144E+03 0.213E-12 -.570E+03 0.114E+03 -.113E-13 0.559E+03 0.306E+02 0.000E+00 0.107E+02 0.381E-03 0.660E-12 -.596E-03 -.203E+01 -.655E+02 0.901E+03 -.617E+01 0.979E+02 -.907E+03 0.821E+01 -.324E+02 0.572E+01 -.162E-02 0.199E-02 -.369E-03 -.203E+01 0.655E+02 0.901E+03 -.617E+01 -.979E+02 -.907E+03 0.821E+01 0.324E+02 0.572E+01 -.162E-02 -.199E-02 -.369E-03 0.124E+03 -.128E+03 -.572E+03 -.124E+03 0.128E+03 0.533E+03 -.690E+00 0.862E+00 0.383E+02 -.853E-03 0.208E-02 0.393E-02 0.124E+03 0.128E+03 -.572E+03 -.124E+03 -.128E+03 0.533E+03 -.690E+00 -.862E+00 0.383E+02 -.853E-03 -.208E-02 0.393E-02 0.101E+03 0.168E+03 -.541E+03 -.108E+03 -.169E+03 0.505E+03 0.732E+01 0.126E+01 0.355E+02 0.184E-03 -.922E-04 -.288E-02 0.101E+03 -.168E+03 -.541E+03 -.108E+03 0.169E+03 0.505E+03 0.732E+01 -.126E+01 0.355E+02 0.184E-03 0.922E-04 -.288E-02 0.139E+02 0.496E+01 0.865E+03 0.712E+01 0.477E+01 -.841E+03 -.211E+02 -.972E+01 -.238E+02 0.265E-02 -.516E-03 0.792E-04 0.139E+02 -.496E+01 0.865E+03 0.712E+01 -.477E+01 -.841E+03 -.211E+02 0.972E+01 -.238E+02 0.265E-02 0.516E-03 0.792E-04 0.618E+02 -.807E-12 0.276E+03 -.388E+02 -.111E-13 -.244E+03 -.230E+02 0.000E+00 -.322E+02 0.408E-02 0.649E-12 -.443E-03 -.134E+03 -.481E-12 -.944E+03 0.138E+03 -.125E-13 0.904E+03 -.379E+01 0.000E+00 0.399E+02 0.780E-02 0.157E-11 -.140E-02 0.410E+02 -.218E-12 0.883E+02 -.428E+02 0.996E-15 -.966E+02 0.174E+01 0.000E+00 0.831E+01 -.477E-04 -.461E-13 0.220E-03 0.905E+02 0.522E-12 -.905E+02 -.977E+02 0.513E-14 0.950E+02 0.714E+01 0.000E+00 -.457E+01 -.770E-04 -.194E-13 -.128E-03 0.535E+02 0.998E+01 0.150E+03 -.593E+02 -.102E+02 -.153E+03 0.578E+01 0.169E+00 0.378E+01 0.204E-03 0.342E-03 0.368E-03 0.535E+02 -.998E+01 0.150E+03 -.593E+02 0.102E+02 -.153E+03 0.578E+01 -.169E+00 0.378E+01 0.204E-03 -.342E-03 0.368E-03 -.137E+01 0.533E+02 0.307E+02 0.119E+01 -.585E+02 -.255E+02 0.160E+00 0.526E+01 -.518E+01 0.221E-03 0.305E-03 0.455E-03 -.137E+01 -.533E+02 0.307E+02 0.119E+01 0.585E+02 -.255E+02 0.160E+00 -.526E+01 -.518E+01 0.221E-03 -.305E-03 0.455E-03 -.426E+02 -.728E+01 0.729E+02 0.455E+02 0.569E+01 -.805E+02 -.283E+01 0.164E+01 0.755E+01 -.144E-03 -.236E-03 0.459E-03 -.426E+02 0.728E+01 0.729E+02 0.455E+02 -.569E+01 -.805E+02 -.283E+01 -.164E+01 0.755E+01 -.144E-03 0.236E-03 0.459E-03 0.202E+02 -.443E+02 -.177E+02 -.272E+02 0.477E+02 0.171E+02 0.706E+01 -.336E+01 0.560E+00 -.198E-03 -.171E-03 0.242E-03 0.202E+02 0.443E+02 -.177E+02 -.272E+02 -.477E+02 0.171E+02 0.706E+01 0.336E+01 0.560E+00 -.198E-03 0.171E-03 0.242E-03 -.646E+02 0.270E+02 -.651E+02 0.725E+02 -.260E+02 0.668E+02 -.784E+01 -.105E+01 -.176E+01 0.287E-03 0.941E-04 -.370E-04 -.646E+02 -.270E+02 -.651E+02 0.725E+02 0.260E+02 0.668E+02 -.784E+01 0.105E+01 -.176E+01 0.287E-03 -.941E-04 -.370E-04 -.411E+01 0.521E+02 0.523E+02 0.330E+01 -.560E+02 -.596E+02 0.856E+00 0.389E+01 0.725E+01 -.105E-03 0.861E-04 0.404E-04 -.411E+01 -.521E+02 0.523E+02 0.330E+01 0.560E+02 -.596E+02 0.856E+00 -.389E+01 0.725E+01 -.105E-03 -.861E-04 0.404E-04 0.897E+01 0.884E+02 0.979E+02 -.907E+01 -.963E+02 -.992E+02 0.111E+00 0.786E+01 0.133E+01 -.445E-03 0.381E-04 0.180E-03 0.897E+01 -.884E+02 0.979E+02 -.907E+01 0.963E+02 -.992E+02 0.111E+00 -.786E+01 0.133E+01 -.445E-03 -.381E-04 0.180E-03 -.150E+02 0.279E+01 0.138E+02 0.185E+02 -.162E+01 -.780E+01 -.347E+01 -.119E+01 -.600E+01 -.510E-03 -.371E-04 0.376E-03 -.150E+02 -.279E+01 0.138E+02 0.185E+02 0.162E+01 -.780E+01 -.347E+01 0.119E+01 -.600E+01 -.510E-03 0.371E-04 0.376E-03 -.349E+02 0.281E-12 -.219E+03 0.357E+02 0.816E-14 0.228E+03 -.749E+00 0.000E+00 -.849E+01 0.607E-04 -.692E-14 0.107E-03 -.945E+02 -.316E-12 -.571E+02 0.102E+03 0.864E-14 0.536E+02 -.779E+01 0.000E+00 0.353E+01 0.227E-03 -.843E-13 0.372E-03 0.440E+02 -.133E-12 0.532E+02 -.467E+02 -.411E-14 -.609E+02 0.272E+01 0.000E+00 0.764E+01 0.148E-03 0.189E-12 0.240E-03 -.390E+02 -.358E-12 -.180E+03 0.400E+02 -.107E-14 0.187E+03 -.954E+00 0.000E+00 -.700E+01 0.207E-03 0.210E-12 0.265E-03 0.935E+02 0.559E-12 -.115E+03 -.100E+03 -.140E-14 0.120E+03 0.667E+01 0.000E+00 -.521E+01 0.361E-04 0.211E-12 0.321E-03 -.105E+03 -.460E-13 -.533E+02 0.113E+03 -.126E-14 0.496E+02 -.767E+01 0.000E+00 0.367E+01 -.115E-03 0.141E-12 0.226E-03 -.506E+02 0.219E+02 0.967E+02 0.557E+02 -.242E+02 -.929E+02 -.508E+01 0.235E+01 -.380E+01 -.235E-03 0.160E-03 -.206E-04 -.506E+02 -.219E+02 0.967E+02 0.557E+02 0.242E+02 -.929E+02 -.508E+01 -.235E+01 -.380E+01 -.235E-03 -.160E-03 -.206E-04 0.198E+02 0.490E+02 0.193E+03 -.219E+02 -.551E+02 -.197E+03 0.210E+01 0.611E+01 0.398E+01 -.864E-04 0.189E-03 0.244E-06 0.198E+02 -.490E+02 0.193E+03 -.219E+02 0.551E+02 -.197E+03 0.210E+01 -.611E+01 0.398E+01 -.864E-04 -.189E-03 0.244E-06 0.630E+02 -.188E+02 -.166E+03 -.696E+02 0.170E+02 0.170E+03 0.667E+01 0.186E+01 -.440E+01 -.184E-03 0.118E-03 0.324E-03 0.630E+02 0.188E+02 -.166E+03 -.696E+02 -.170E+02 0.170E+03 0.667E+01 -.186E+01 -.440E+01 -.184E-03 -.118E-03 0.324E-03 -.946E+01 -.460E+02 -.162E+03 0.152E+02 0.493E+02 0.166E+03 -.575E+01 -.337E+01 -.382E+01 0.586E-04 0.972E-04 0.371E-03 -.946E+01 0.460E+02 -.162E+03 0.152E+02 -.493E+02 0.166E+03 -.575E+01 0.337E+01 -.382E+01 0.586E-04 -.972E-04 0.371E-03 0.448E+02 0.159E+02 -.189E+03 -.494E+02 -.133E+02 0.195E+03 0.461E+01 -.266E+01 -.621E+01 -.121E-03 0.135E-03 -.358E-04 0.448E+02 -.159E+02 -.189E+03 -.494E+02 0.133E+02 0.195E+03 0.461E+01 0.266E+01 -.621E+01 -.121E-03 -.135E-03 -.358E-04 -.115E+02 0.501E+02 -.134E+03 0.171E+02 -.532E+02 0.136E+03 -.560E+01 0.316E+01 -.223E+01 -.738E-04 0.164E-03 -.193E-03 -.115E+02 -.501E+02 -.134E+03 0.171E+02 0.532E+02 0.136E+03 -.560E+01 -.316E+01 -.223E+01 -.738E-04 -.164E-03 -.193E-03 0.177E+02 0.694E+02 0.167E+03 -.190E+02 -.770E+02 -.169E+03 0.128E+01 0.756E+01 0.166E+01 0.223E-03 0.978E-04 0.386E-04 0.177E+02 -.694E+02 0.167E+03 -.190E+02 0.770E+02 -.169E+03 0.128E+01 -.756E+01 0.166E+01 0.223E-03 -.978E-04 0.386E-04 0.457E+02 -.371E+02 0.198E+03 -.502E+02 0.420E+02 -.202E+03 0.442E+01 -.488E+01 0.436E+01 0.310E-03 -.103E-03 0.102E-03 0.457E+02 0.371E+02 0.198E+03 -.502E+02 -.420E+02 -.202E+03 0.442E+01 0.488E+01 0.436E+01 0.310E-03 0.103E-03 0.102E-03 -.169E+02 -.552E-12 0.146E+03 0.197E+02 0.266E-14 -.153E+03 -.277E+01 0.000E+00 0.677E+01 0.214E-03 -.264E-13 0.131E-03 0.635E+02 -.106E-12 -.207E+03 -.710E+02 -.691E-15 0.211E+03 0.748E+01 0.000E+00 -.402E+01 0.353E-03 0.279E-12 0.935E-04 0.850E+02 0.163E-12 0.525E+02 -.933E+02 0.411E-14 -.530E+02 0.823E+01 0.000E+00 0.572E+00 0.483E-05 0.139E-13 0.670E-04 -.816E+02 0.489E-12 -.208E+03 0.880E+02 -.269E-14 0.214E+03 -.644E+01 0.000E+00 -.557E+01 0.366E-03 0.216E-12 -.501E-03 ----------------------------------------------------------------------------------------------- 0.660E+02 0.392E-10 0.130E+03 0.216E-11 -.117E-12 0.432E-11 -.660E+02 0.000E+00 -.130E+03 -.478E-02 -.101E-10 0.107E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.93910 8.02780 1.57247 0.006210 0.000000 -0.015159 4.45641 8.02780 4.09147 -0.003307 0.000000 -0.005286 5.59074 13.19532 4.55689 -0.001060 0.002727 -0.000490 5.59074 2.86028 4.55689 -0.001060 -0.002727 -0.000490 0.02859 0.00000 4.20559 -0.000390 0.000000 0.000665 3.41939 0.00000 1.34043 -0.005194 0.000000 0.002081 2.87481 4.95479 2.18391 -0.001091 -0.002500 0.000611 2.87481 11.10081 2.18391 -0.001091 0.002500 0.000611 8.87860 12.18205 3.26238 0.003112 0.008719 0.010628 8.87860 3.87355 3.26238 0.003112 -0.008719 0.010628 1.39514 12.18736 7.97595 0.005439 0.003182 0.002458 1.39514 3.86824 7.97595 0.005439 -0.003182 0.002458 8.39616 0.00000 8.23569 -0.005240 0.000000 -0.003265 3.46496 8.02780 7.98361 -0.000797 0.000000 -0.006805 6.15726 11.80481 8.21296 0.003912 0.006948 -0.006434 6.15726 4.25079 8.21296 0.003912 -0.006948 -0.006434 8.52794 13.35516 6.15769 -0.024206 0.006704 -0.013719 8.52794 2.70044 6.15769 -0.024206 -0.006704 -0.013719 3.78835 10.75459 5.94674 -0.015483 -0.004802 -0.022915 3.78835 5.30101 5.94674 -0.015483 0.004802 -0.022915 8.52528 13.27946 9.90154 -0.001876 0.009651 -0.048400 8.52528 2.77614 9.90154 -0.001876 -0.009651 -0.048400 3.56329 10.76211 9.81714 0.002186 -0.019147 0.030569 3.56329 5.29349 9.81714 0.002186 0.019147 0.030569 1.37820 8.02780 2.79448 -0.002080 0.000000 -0.010317 7.54551 8.02780 4.89847 0.005031 0.000000 -0.002448 2.77045 14.11995 3.69262 -0.000951 -0.000813 -0.000346 2.77045 1.93565 3.69262 -0.000951 0.000813 -0.000346 6.45447 0.00000 1.99292 0.002191 0.000000 -0.002040 0.41630 0.00000 1.02403 -0.002735 0.000000 0.001602 5.69506 5.70421 1.17897 -0.002482 0.006313 -0.003819 5.69506 10.35139 1.17897 -0.002482 -0.006313 -0.003819 4.74858 11.66991 6.60051 -0.002535 -0.000346 -0.005814 4.74858 4.38569 6.60051 -0.002535 0.000346 -0.005814 9.48966 12.27975 6.44328 -0.003677 0.004174 -0.001709 9.48966 3.77585 6.44328 -0.003677 -0.004174 -0.001709 7.18552 13.05836 6.66116 0.025120 -0.006457 0.003058 7.18552 2.99724 6.66116 0.025120 0.006457 0.003058 9.03169 14.68100 6.61279 0.016000 0.006879 0.010783 9.03169 1.37460 6.61279 0.016000 -0.006879 0.010783 3.97288 9.36203 6.40998 0.005946 -0.031091 0.013039 3.97288 6.69357 6.40998 0.005946 0.031091 0.013039 2.37801 11.21785 6.19684 -0.014340 0.024689 0.019922 2.37801 4.83775 6.19684 -0.014340 -0.024689 0.019922 8.41807 13.48577 4.62992 0.008166 -0.019439 -0.014252 8.41807 2.56983 4.62992 0.008166 0.019439 -0.014252 4.03407 10.78043 4.46663 0.018611 0.004348 0.003391 4.03407 5.27517 4.46663 0.018611 -0.004348 0.003391 1.50174 8.02780 7.11278 -0.001182 0.000000 0.004252 7.79883 10.50128 3.20947 0.010326 -0.003890 -0.006600 7.79883 5.55432 3.20947 0.010326 0.003890 -0.006600 2.08932 14.02321 7.10510 0.005749 -0.000125 -0.003883 2.08932 2.03239 7.10510 0.005749 0.000125 -0.003883 7.29183 10.13822 7.49585 -0.003311 -0.012114 0.000121 7.29183 5.91738 7.49585 -0.003311 0.012114 0.000121 0.80561 10.99475 4.00910 -0.005721 0.004645 -0.005805 0.80561 5.06085 4.00910 -0.005721 -0.004645 -0.005805 2.96832 11.99387 9.16681 -0.009927 0.004816 -0.003673 2.96832 4.06173 9.16681 -0.009927 -0.004816 -0.003673 7.74850 12.06677 9.42933 0.013619 0.001964 0.025100 7.74850 3.98883 9.42933 0.013619 -0.001964 0.025100 0.24418 13.24366 9.20289 -0.009480 -0.001291 0.013702 0.24418 2.81194 9.20289 -0.009480 0.001291 0.013702 7.77337 14.50473 9.38181 0.003715 0.015814 0.000074 7.77337 1.55087 9.38181 0.003715 -0.015814 0.000074 2.84729 9.56836 9.15306 -0.000181 0.001795 -0.004882 2.84729 6.48724 9.15306 -0.000181 -0.001795 -0.004882 4.99816 10.71084 9.41825 -0.000421 0.001376 0.006738 4.99816 5.34476 9.41825 -0.000421 -0.001376 0.006738 8.64954 13.32172 11.33517 -0.004769 -0.011543 0.008536 8.64954 2.73388 11.33517 -0.004769 0.011543 0.008536 3.36852 10.73854 11.24068 -0.000733 0.004928 -0.021912 3.36852 5.31706 11.24068 -0.000733 -0.004928 -0.021912 5.35498 8.02780 8.71703 -0.007251 0.000000 0.001605 6.51813 0.00000 7.33410 -0.005310 0.000000 -0.004896 0.74761 0.00000 8.81628 -0.013364 0.000000 0.005620 0.59334 2.95758 2.00635 -0.004045 0.002974 0.003308 0.59334 13.09802 2.00635 -0.004045 -0.002974 0.003308 5.28511 13.63642 8.73106 0.003235 -0.008499 -0.004660 5.28511 2.41918 8.73106 0.003235 0.008499 -0.004660 0.41886 10.38732 8.61664 0.011651 -0.005211 -0.003137 0.41886 5.66828 8.61664 0.011651 0.005211 -0.003137 7.29626 3.11105 2.06127 0.001635 0.000184 0.007443 7.29626 12.94455 2.06127 0.001635 -0.000184 0.007443 5.34585 0.00000 4.81213 0.023856 0.000000 -0.000480 0.98314 0.00000 11.40016 -0.023725 0.000000 -0.021159 1.28026 8.02780 6.16953 -0.010597 0.000000 0.007024 0.66893 8.02780 7.61371 -0.004091 0.000000 -0.001807 6.95175 10.45927 2.66154 -0.010399 0.002389 -0.006659 6.95175 5.59633 2.66154 -0.010399 -0.002389 -0.006659 7.76123 9.78183 3.90061 0.001140 -0.001879 0.002808 7.76123 6.27377 3.90061 0.001140 0.001879 0.002808 2.40172 13.83750 6.19746 -0.005312 -0.000786 0.003018 2.40172 2.21810 6.19746 -0.005312 0.000786 0.003018 1.19928 14.44290 6.99828 -0.001927 0.010604 0.003115 1.19928 1.61270 6.99828 -0.001927 -0.010604 0.003115 8.25143 10.25364 7.68243 0.016898 0.000364 -0.001424 8.25143 5.80196 7.68243 0.016898 -0.000364 -0.001424 7.21419 9.68460 6.63600 0.019612 0.001217 0.003992 7.21419 6.37100 6.63600 0.019612 -0.001217 0.003992 0.79766 10.02169 3.85446 0.003069 0.001919 0.002378 0.79766 6.03391 3.85446 0.003069 -0.001919 0.002378 1.31548 11.14457 4.87208 0.005609 -0.000437 0.002642 1.31548 4.91103 4.87208 0.005609 0.000437 0.002642 5.46176 8.02780 9.68249 0.007709 0.000000 -0.011203 6.24335 8.02780 8.33110 0.003586 0.000000 -0.007174 6.17344 0.00000 6.41638 -0.003511 0.000000 0.006473 0.90025 0.00000 9.81259 0.015211 0.000000 0.007401 5.74096 0.00000 7.91721 -0.002660 0.000000 -0.003985 1.62311 0.00000 8.40268 -0.001270 0.000000 0.002804 1.35249 2.59908 2.57507 -0.000368 -0.001697 0.000069 1.35249 13.45652 2.57507 -0.000368 0.001697 0.000069 0.32174 2.14605 1.49412 -0.001841 -0.000212 -0.002331 0.32174 13.90955 1.49412 -0.001841 0.000212 -0.002331 4.50546 13.42439 9.28724 0.004458 0.003467 0.000631 4.50546 2.63121 9.28724 0.004458 -0.003467 0.000631 6.01245 14.06735 9.25497 -0.012664 -0.006911 -0.000253 6.01245 1.98825 9.25497 -0.012664 0.006911 -0.000253 9.48532 10.69934 9.37853 0.003783 0.005190 0.017285 9.48532 5.35626 9.37853 0.003783 -0.005190 0.017285 1.25337 9.92559 8.96997 -0.003668 0.000693 -0.000709 1.25337 6.13001 8.96997 -0.003668 -0.000693 -0.000709 7.11880 2.16361 1.83632 -0.001631 -0.003780 -0.000526 7.11880 13.89199 1.83632 -0.001631 0.003780 -0.000526 6.73468 3.70459 1.50661 -0.006010 0.006736 -0.000941 6.73468 12.35101 1.50661 -0.006010 -0.006736 -0.000941 5.69930 0.00000 3.87704 -0.001974 0.000000 0.013193 0.14147 0.00000 11.88539 -0.025263 0.000000 0.004785 4.37273 0.00000 4.72283 -0.024926 0.000000 0.004097 1.69997 0.00000 12.05068 -0.004690 0.000000 0.014166 ----------------------------------------------------------------------------------- total drift: -0.022976 0.000000 0.010188 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4687245437 eV energy without entropy= -680.4687245437 energy(sigma->0) = -680.46872454 d Force = 0.1320710E-04[ 0.155E-05, 0.249E-04] d Energy = 0.1279452E-04 0.413E-06 d Force = 0.5555315E+00[ 0.556E+00, 0.555E+00] d Ewald = 0.5555315E+00 0.282E-08 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2087087E-03 (-0.1811666E-01) number of electron 560.0000006 magnetization augmentation part 34.9605093 magnetization free energy = -0.670936730549E+03 energy without entropy= -0.670936730549E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3597901E-03 (-0.3978708E-03) number of electron 560.0000006 magnetization augmentation part 34.9605305 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9742 0.9742 free energy = -0.670937090339E+03 energy without entropy= -0.670937090339E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1859927E-04 (-0.8666693E-05) number of electron 560.0000006 magnetization augmentation part 34.9605479 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4656 1.0227 1.9084 free energy = -0.670937071740E+03 energy without entropy= -0.670937071740E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.3925816E-06 (-0.7068769E-05) number of electron 560.0000006 magnetization augmentation part 34.9605479 magnetization free energy = -0.670937072133E+03 energy without entropy= -0.670937072133E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1020 2 -39.8137 3 -39.5836 4 -39.5836 5 -39.9217 6 -40.5841 7 -40.4968 8 -40.4968 9 -44.2126 10 -44.2126 11 -42.3987 12 -42.3987 13 -42.3465 14 -42.3790 15 -42.3135 16 -42.3135 17 -99.0778 18 -99.0778 19 -98.7357 20 -98.7357 21 -97.1147 22 -97.1147 23 -97.2076 24 -97.2076 25 -98.1807 26 -98.3733 27 -98.1885 28 -98.1885 29 -98.1016 30 -97.5057 31 -98.1336 32 -98.1336 33 -78.2820 34 -78.2820 35 -78.5319 36 -78.5319 37 -78.5213 38 -78.5213 39 -78.6901 40 -78.6901 41 -78.2826 42 -78.2826 43 -78.4196 44 -78.4196 45 -78.9718 46 -78.9718 47 -78.2599 48 -78.2599 49 -79.3904 50 -80.3078 51 -80.3078 52 -78.9191 53 -78.9191 54 -79.0309 55 -79.0309 56 -79.9881 57 -79.9881 58 -77.0167 59 -77.0167 60 -76.8970 61 -76.8970 62 -76.8376 63 -76.8376 64 -76.9995 65 -76.9995 66 -77.1916 67 -77.1916 68 -76.9233 69 -76.9233 70 -76.1982 71 -76.1982 72 -76.2779 73 -76.2779 74 -78.5394 75 -78.6437 76 -77.9881 77 -80.2112 78 -80.2112 79 -78.1466 80 -78.1466 81 -78.5327 82 -78.5327 83 -80.3621 84 -80.3621 85 -79.5621 86 -77.9438 87 -43.4498 88 -43.2205 89 -43.3268 90 -43.3268 91 -43.5508 92 -43.5508 93 -42.7833 94 -42.7833 95 -42.4243 96 -42.4243 97 -42.4504 98 -42.4504 99 -42.9147 100 -42.9147 101 -43.6376 102 -43.6376 103 -42.6537 104 -42.6537 105 -42.3582 106 -42.5001 107 -42.3590 108 -40.8763 109 -42.5791 110 -42.2768 111 -43.2257 112 -43.2257 113 -43.4015 114 -43.4015 115 -41.7442 116 -41.7442 117 -41.4285 118 -41.4285 119 -42.1496 120 -42.1496 121 -41.3602 122 -41.3602 123 -43.6788 124 -43.6788 125 -43.7865 126 -43.7865 127 -42.8991 128 -41.7359 129 -43.4384 130 -42.0221 E-fermi : -2.6581 XC(G=0): -3.8776 alpha+bet : -3.0568 Fermi energy: -2.6580909997 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8029 2.00000 2 -33.2990 2.00000 3 -33.2192 2.00000 4 -33.2191 2.00000 5 -32.6376 2.00000 6 -32.5416 2.00000 7 -32.3265 2.00000 8 -32.3260 2.00000 9 -27.5066 2.00000 10 -27.4994 2.00000 11 -27.1073 2.00000 12 -27.0996 2.00000 13 -25.5666 2.00000 14 -25.5603 2.00000 15 -25.4584 2.00000 16 -25.4528 2.00000 17 -25.0011 2.00000 18 -24.9992 2.00000 19 -24.7972 2.00000 20 -24.7944 2.00000 21 -24.7574 2.00000 22 -24.7556 2.00000 23 -24.5108 2.00000 24 -24.5091 2.00000 25 -24.2355 2.00000 26 -24.1084 2.00000 27 -23.7434 2.00000 28 -23.7142 2.00000 29 -23.7069 2.00000 30 -23.6915 2.00000 31 -23.4033 2.00000 32 -23.3504 2.00000 33 -23.3388 2.00000 34 -23.3080 2.00000 35 -23.3050 2.00000 36 -23.2626 2.00000 37 -23.1938 2.00000 38 -23.1788 2.00000 39 -23.0925 2.00000 40 -23.0859 2.00000 41 -23.0241 2.00000 42 -22.9678 2.00000 43 -22.9125 2.00000 44 -22.8960 2.00000 45 -22.8513 2.00000 46 -22.7681 2.00000 47 -22.7641 2.00000 48 -22.7492 2.00000 49 -22.7432 2.00000 50 -22.4115 2.00000 51 -21.4909 2.00000 52 -21.4804 2.00000 53 -21.4134 2.00000 54 -21.4081 2.00000 55 -21.3608 2.00000 56 -21.3464 2.00000 57 -21.3283 2.00000 58 -21.3080 2.00000 59 -21.2729 2.00000 60 -21.2651 2.00000 61 -21.2511 2.00000 62 -21.2329 2.00000 63 -18.0071 2.00000 64 -17.8903 2.00000 65 -17.8214 2.00000 66 -17.7876 2.00000 67 -17.7716 2.00000 68 -17.6799 2.00000 69 -17.6657 2.00000 70 -17.3167 2.00000 71 -17.2435 2.00000 72 -17.1750 2.00000 73 -17.1524 2.00000 74 -16.8274 2.00000 75 -16.7819 2.00000 76 -16.7624 2.00000 77 -16.7365 2.00000 78 -16.7216 2.00000 79 -16.7130 2.00000 80 -16.6484 2.00000 81 -16.6468 2.00000 82 -16.5373 2.00000 83 -16.1643 2.00000 84 -16.1539 2.00000 85 -16.0774 2.00000 86 -16.0657 2.00000 87 -16.0424 2.00000 88 -16.0231 2.00000 89 -15.8884 2.00000 90 -15.8713 2.00000 91 -15.8498 2.00000 92 -15.8423 2.00000 93 -15.8299 2.00000 94 -15.8246 2.00000 95 -13.4717 2.00000 96 -13.3168 2.00000 97 -13.2022 2.00000 98 -13.1184 2.00000 99 -12.9953 2.00000 100 -12.8254 2.00000 101 -12.6596 2.00000 102 -12.5621 2.00000 103 -12.4093 2.00000 104 -12.3595 2.00000 105 -12.2381 2.00000 106 -12.2243 2.00000 107 -12.1858 2.00000 108 -12.0233 2.00000 109 -11.8556 2.00000 110 -11.8456 2.00000 111 -11.7340 2.00000 112 -11.6686 2.00000 113 -11.6618 2.00000 114 -11.6047 2.00000 115 -11.5455 2.00000 116 -11.3589 2.00000 117 -11.3203 2.00000 118 -11.1761 2.00000 119 -11.0895 2.00000 120 -11.0235 2.00000 121 -10.9637 2.00000 122 -10.9567 2.00000 123 -10.8898 2.00000 124 -10.8499 2.00000 125 -10.7565 2.00000 126 -10.7507 2.00000 127 -10.7034 2.00000 128 -10.6598 2.00000 129 -10.5947 2.00000 130 -10.5876 2.00000 131 -10.4967 2.00000 132 -10.4102 2.00000 133 -10.4046 2.00000 134 -10.2129 2.00000 135 -10.1720 2.00000 136 -10.0972 2.00000 137 -10.0826 2.00000 138 -10.0524 2.00000 139 -9.9604 2.00000 140 -9.9377 2.00000 141 -9.6953 2.00000 142 -9.6565 2.00000 143 -9.5362 2.00000 144 -9.4216 2.00000 145 -9.3718 2.00000 146 -9.3718 2.00000 147 -9.3489 2.00000 148 -9.2760 2.00000 149 -9.2391 2.00000 150 -8.9765 2.00000 151 -8.9683 2.00000 152 -8.9065 2.00000 153 -8.8924 2.00000 154 -8.7027 2.00000 155 -8.4065 2.00000 156 -8.3684 2.00000 157 -8.3517 2.00000 158 -8.3161 2.00000 159 -8.2197 2.00000 160 -8.1602 2.00000 161 -8.0482 2.00000 162 -8.0075 2.00000 163 -7.9656 2.00000 164 -7.8989 2.00000 165 -7.8927 2.00000 166 -7.8377 2.00000 167 -7.8049 2.00000 168 -7.7702 2.00000 169 -7.7371 2.00000 170 -7.6606 2.00000 171 -7.6577 2.00000 172 -7.5834 2.00000 173 -7.5055 2.00000 174 -7.4541 2.00000 175 -7.4471 2.00000 176 -7.3351 2.00000 177 -7.3268 2.00000 178 -7.2862 2.00000 179 -7.2822 2.00000 180 -7.2437 2.00000 181 -7.2211 2.00000 182 -7.2023 2.00000 183 -7.1752 2.00000 184 -7.1062 2.00000 185 -7.0760 2.00000 186 -7.0642 2.00000 187 -6.9990 2.00000 188 -6.9792 2.00000 189 -6.9289 2.00000 190 -6.9073 2.00000 191 -6.9002 2.00000 192 -6.8342 2.00000 193 -6.7578 2.00000 194 -6.7110 2.00000 195 -6.6938 2.00000 196 -6.6503 2.00000 197 -6.6153 2.00000 198 -6.5438 2.00000 199 -6.4462 2.00000 200 -6.4280 2.00000 201 -6.4277 2.00000 202 -6.3461 2.00000 203 -6.2419 2.00000 204 -6.2274 2.00000 205 -6.2032 2.00000 206 -6.1322 2.00000 207 -6.1173 2.00000 208 -6.0894 2.00000 209 -6.0804 2.00000 210 -6.0666 2.00000 211 -6.0524 2.00000 212 -6.0301 2.00000 213 -6.0264 2.00000 214 -6.0108 2.00000 215 -6.0102 2.00000 216 -5.9802 2.00000 217 -5.9550 2.00000 218 -5.9329 2.00000 219 -5.9227 2.00000 220 -5.8861 2.00000 221 -5.8819 2.00000 222 -5.8797 2.00000 223 -5.8274 2.00000 224 -5.8162 2.00000 225 -5.7883 2.00000 226 -5.7789 2.00000 227 -5.7654 2.00000 228 -5.7345 2.00000 229 -5.7091 2.00000 230 -5.6863 2.00000 231 -5.6585 2.00000 232 -5.6386 2.00000 233 -5.6297 2.00000 234 -5.5400 2.00000 235 -5.5149 2.00000 236 -5.4659 2.00000 237 -5.4067 2.00000 238 -5.3146 2.00000 239 -5.2883 2.00000 240 -5.2571 2.00000 241 -5.2095 2.00000 242 -5.1808 2.00000 243 -5.1535 2.00000 244 -5.1411 2.00000 245 -5.1352 2.00000 246 -5.1012 2.00000 247 -5.0936 2.00000 248 -5.0850 2.00000 249 -5.0610 2.00000 250 -5.0435 2.00000 251 -5.0187 2.00000 252 -5.0152 2.00000 253 -4.9922 2.00000 254 -4.9914 2.00000 255 -4.9666 2.00000 256 -4.9219 2.00000 257 -4.8757 2.00000 258 -4.8277 2.00000 259 -4.8099 2.00000 260 -4.7934 2.00000 261 -4.7880 2.00000 262 -4.7399 2.00000 263 -4.7341 2.00000 264 -4.7046 2.00000 265 -4.6809 2.00000 266 -4.5763 2.00000 267 -4.4724 2.00000 268 -4.3522 2.00000 269 -3.8979 2.00000 270 -3.7255 2.00000 271 -3.6134 2.00000 272 -3.4744 2.00000 273 -3.1376 2.00000 274 -3.0838 2.00000 275 -3.0835 2.00000 276 -3.0549 2.00000 277 -3.0350 2.00000 278 -2.9542 2.00000 279 -2.9266 2.00000 280 -2.9098 2.00000 281 -0.5641 0.00000 282 0.2191 0.00000 283 0.2565 0.00000 284 0.7005 0.00000 285 1.1261 0.00000 286 1.1738 0.00000 287 1.1992 0.00000 288 1.3587 0.00000 289 1.4616 0.00000 290 1.5535 0.00000 291 1.7228 0.00000 292 1.7572 0.00000 293 1.8171 0.00000 294 1.8531 0.00000 295 1.9737 0.00000 296 2.0405 0.00000 297 2.0859 0.00000 298 2.1814 0.00000 299 2.2362 0.00000 300 2.2511 0.00000 301 2.3449 0.00000 302 2.3825 0.00000 303 2.4369 0.00000 304 2.4735 0.00000 305 2.5777 0.00000 306 2.6382 0.00000 307 2.6974 0.00000 308 2.7804 0.00000 309 2.7925 0.00000 310 2.8049 0.00000 311 2.8541 0.00000 312 2.8683 0.00000 313 2.9049 0.00000 314 2.9655 0.00000 315 3.0495 0.00000 316 3.0563 0.00000 317 3.1383 0.00000 318 3.1644 0.00000 319 3.1789 0.00000 320 3.1972 0.00000 321 3.2868 0.00000 322 3.2891 0.00000 323 3.3386 0.00000 324 3.3796 0.00000 325 3.4242 0.00000 326 3.4275 0.00000 327 3.5012 0.00000 328 3.5039 0.00000 329 3.5558 0.00000 330 3.5571 0.00000 331 3.6122 0.00000 332 3.6663 0.00000 333 3.6690 0.00000 334 3.7170 0.00000 335 3.7259 0.00000 336 3.7494 0.00000 337 3.7844 0.00000 338 3.8244 0.00000 339 3.8738 0.00000 340 3.8920 0.00000 341 3.9301 0.00000 342 3.9345 0.00000 343 3.9911 0.00000 344 4.0149 0.00000 345 4.0258 0.00000 346 4.0478 0.00000 347 4.0551 0.00000 348 4.0867 0.00000 349 4.1190 0.00000 350 4.1298 0.00000 351 4.1810 0.00000 352 4.1824 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8029 2.00000 2 -33.2990 2.00000 3 -33.2192 2.00000 4 -33.2191 2.00000 5 -32.6376 2.00000 6 -32.5416 2.00000 7 -32.3265 2.00000 8 -32.3260 2.00000 9 -27.5065 2.00000 10 -27.4993 2.00000 11 -27.1074 2.00000 12 -27.0997 2.00000 13 -25.5658 2.00000 14 -25.5595 2.00000 15 -25.4592 2.00000 16 -25.4536 2.00000 17 -25.0012 2.00000 18 -24.9992 2.00000 19 -24.7973 2.00000 20 -24.7944 2.00000 21 -24.7575 2.00000 22 -24.7557 2.00000 23 -24.5105 2.00000 24 -24.5087 2.00000 25 -24.2355 2.00000 26 -24.1085 2.00000 27 -23.7424 2.00000 28 -23.7133 2.00000 29 -23.7095 2.00000 30 -23.6937 2.00000 31 -23.4027 2.00000 32 -23.3494 2.00000 33 -23.3363 2.00000 34 -23.3087 2.00000 35 -23.3040 2.00000 36 -23.2624 2.00000 37 -23.1940 2.00000 38 -23.1791 2.00000 39 -23.0902 2.00000 40 -23.0846 2.00000 41 -23.0240 2.00000 42 -22.9690 2.00000 43 -22.9151 2.00000 44 -22.8976 2.00000 45 -22.8512 2.00000 46 -22.7676 2.00000 47 -22.7635 2.00000 48 -22.7501 2.00000 49 -22.7441 2.00000 50 -22.4115 2.00000 51 -21.4878 2.00000 52 -21.4775 2.00000 53 -21.4022 2.00000 54 -21.3998 2.00000 55 -21.3645 2.00000 56 -21.3477 2.00000 57 -21.3373 2.00000 58 -21.3160 2.00000 59 -21.2749 2.00000 60 -21.2669 2.00000 61 -21.2508 2.00000 62 -21.2330 2.00000 63 -18.0104 2.00000 64 -17.8904 2.00000 65 -17.8217 2.00000 66 -17.7807 2.00000 67 -17.7720 2.00000 68 -17.6884 2.00000 69 -17.6743 2.00000 70 -17.3162 2.00000 71 -17.2432 2.00000 72 -17.1514 2.00000 73 -17.1435 2.00000 74 -16.8274 2.00000 75 -16.7816 2.00000 76 -16.7624 2.00000 77 -16.7358 2.00000 78 -16.7218 2.00000 79 -16.7146 2.00000 80 -16.6473 2.00000 81 -16.6462 2.00000 82 -16.5578 2.00000 83 -16.1633 2.00000 84 -16.1546 2.00000 85 -16.0776 2.00000 86 -16.0672 2.00000 87 -16.0431 2.00000 88 -16.0230 2.00000 89 -15.8876 2.00000 90 -15.8717 2.00000 91 -15.8497 2.00000 92 -15.8404 2.00000 93 -15.8306 2.00000 94 -15.8247 2.00000 95 -13.4227 2.00000 96 -13.2664 2.00000 97 -13.1926 2.00000 98 -13.1223 2.00000 99 -13.0559 2.00000 100 -12.9083 2.00000 101 -12.6560 2.00000 102 -12.5618 2.00000 103 -12.4061 2.00000 104 -12.3573 2.00000 105 -12.2392 2.00000 106 -12.2238 2.00000 107 -12.1860 2.00000 108 -12.0212 2.00000 109 -11.8804 2.00000 110 -11.8747 2.00000 111 -11.7522 2.00000 112 -11.6569 2.00000 113 -11.6276 2.00000 114 -11.5351 2.00000 115 -11.5292 2.00000 116 -11.3535 2.00000 117 -11.3282 2.00000 118 -11.2018 2.00000 119 -11.0988 2.00000 120 -11.0619 2.00000 121 -10.9296 2.00000 122 -10.9054 2.00000 123 -10.8976 2.00000 124 -10.8457 2.00000 125 -10.8041 2.00000 126 -10.8000 2.00000 127 -10.7446 2.00000 128 -10.6584 2.00000 129 -10.5829 2.00000 130 -10.5704 2.00000 131 -10.4393 2.00000 132 -10.4247 2.00000 133 -10.3789 2.00000 134 -10.1780 2.00000 135 -10.1666 2.00000 136 -10.0912 2.00000 137 -10.0895 2.00000 138 -10.0554 2.00000 139 -9.9735 2.00000 140 -9.9332 2.00000 141 -9.7145 2.00000 142 -9.6789 2.00000 143 -9.5470 2.00000 144 -9.4247 2.00000 145 -9.4097 2.00000 146 -9.3538 2.00000 147 -9.3124 2.00000 148 -9.2756 2.00000 149 -9.1281 2.00000 150 -9.0410 2.00000 151 -8.9744 2.00000 152 -8.9398 2.00000 153 -8.8893 2.00000 154 -8.6771 2.00000 155 -8.4533 2.00000 156 -8.4052 2.00000 157 -8.3764 2.00000 158 -8.2931 2.00000 159 -8.2135 2.00000 160 -8.1561 2.00000 161 -7.9928 2.00000 162 -7.9858 2.00000 163 -7.9579 2.00000 164 -7.9522 2.00000 165 -7.9183 2.00000 166 -7.8389 2.00000 167 -7.7700 2.00000 168 -7.7621 2.00000 169 -7.7307 2.00000 170 -7.6453 2.00000 171 -7.6363 2.00000 172 -7.5712 2.00000 173 -7.4982 2.00000 174 -7.4851 2.00000 175 -7.4730 2.00000 176 -7.4105 2.00000 177 -7.3917 2.00000 178 -7.2836 2.00000 179 -7.2326 2.00000 180 -7.2112 2.00000 181 -7.1755 2.00000 182 -7.1609 2.00000 183 -7.1206 2.00000 184 -7.0799 2.00000 185 -7.0614 2.00000 186 -7.0444 2.00000 187 -7.0231 2.00000 188 -6.9429 2.00000 189 -6.9391 2.00000 190 -6.8909 2.00000 191 -6.8895 2.00000 192 -6.8174 2.00000 193 -6.8150 2.00000 194 -6.7232 2.00000 195 -6.7194 2.00000 196 -6.6982 2.00000 197 -6.6624 2.00000 198 -6.5418 2.00000 199 -6.4565 2.00000 200 -6.4020 2.00000 201 -6.3509 2.00000 202 -6.3136 2.00000 203 -6.2778 2.00000 204 -6.2254 2.00000 205 -6.1948 2.00000 206 -6.1519 2.00000 207 -6.1110 2.00000 208 -6.0915 2.00000 209 -6.0566 2.00000 210 -6.0476 2.00000 211 -6.0348 2.00000 212 -6.0348 2.00000 213 -6.0244 2.00000 214 -6.0052 2.00000 215 -5.9929 2.00000 216 -5.9907 2.00000 217 -5.9760 2.00000 218 -5.9633 2.00000 219 -5.9375 2.00000 220 -5.9111 2.00000 221 -5.8754 2.00000 222 -5.8657 2.00000 223 -5.8525 2.00000 224 -5.8157 2.00000 225 -5.7927 2.00000 226 -5.7722 2.00000 227 -5.7689 2.00000 228 -5.7577 2.00000 229 -5.7254 2.00000 230 -5.6963 2.00000 231 -5.6797 2.00000 232 -5.6297 2.00000 233 -5.6099 2.00000 234 -5.4999 2.00000 235 -5.4848 2.00000 236 -5.4618 2.00000 237 -5.3940 2.00000 238 -5.3371 2.00000 239 -5.2785 2.00000 240 -5.2726 2.00000 241 -5.1882 2.00000 242 -5.1786 2.00000 243 -5.1698 2.00000 244 -5.1549 2.00000 245 -5.1536 2.00000 246 -5.1181 2.00000 247 -5.1154 2.00000 248 -5.0997 2.00000 249 -5.0818 2.00000 250 -5.0539 2.00000 251 -5.0430 2.00000 252 -5.0158 2.00000 253 -5.0110 2.00000 254 -4.9643 2.00000 255 -4.9142 2.00000 256 -4.9103 2.00000 257 -4.8825 2.00000 258 -4.8785 2.00000 259 -4.8230 2.00000 260 -4.8035 2.00000 261 -4.7825 2.00000 262 -4.7499 2.00000 263 -4.7366 2.00000 264 -4.7052 2.00000 265 -4.6896 2.00000 266 -4.5739 2.00000 267 -4.4717 2.00000 268 -4.3547 2.00000 269 -3.8448 2.00000 270 -3.6790 2.00000 271 -3.6594 2.00000 272 -3.5209 2.00000 273 -3.1409 2.00000 274 -3.0900 2.00000 275 -3.0792 2.00000 276 -3.0613 2.00000 277 -3.0103 2.00000 278 -2.9439 2.00000 279 -2.9404 2.00000 280 -2.9226 2.00000 281 -0.0730 0.00000 282 -0.0393 0.00000 283 0.5460 0.00000 284 0.7166 0.00000 285 0.7469 0.00000 286 0.9021 0.00000 287 0.9344 0.00000 288 1.2262 0.00000 289 1.6103 0.00000 290 1.7104 0.00000 291 1.7210 0.00000 292 1.7751 0.00000 293 1.8634 0.00000 294 1.8871 0.00000 295 1.9690 0.00000 296 2.0798 0.00000 297 2.1154 0.00000 298 2.1468 0.00000 299 2.2240 0.00000 300 2.3482 0.00000 301 2.3758 0.00000 302 2.4200 0.00000 303 2.5114 0.00000 304 2.5469 0.00000 305 2.5896 0.00000 306 2.6392 0.00000 307 2.6861 0.00000 308 2.6877 0.00000 309 2.7694 0.00000 310 2.7970 0.00000 311 2.8308 0.00000 312 2.8970 0.00000 313 2.9163 0.00000 314 2.9984 0.00000 315 3.0316 0.00000 316 3.0854 0.00000 317 3.1688 0.00000 318 3.1711 0.00000 319 3.2189 0.00000 320 3.2274 0.00000 321 3.2414 0.00000 322 3.2658 0.00000 323 3.2701 0.00000 324 3.3575 0.00000 325 3.3872 0.00000 326 3.4209 0.00000 327 3.4500 0.00000 328 3.4722 0.00000 329 3.5325 0.00000 330 3.5810 0.00000 331 3.6077 0.00000 332 3.6451 0.00000 333 3.6698 0.00000 334 3.7270 0.00000 335 3.7490 0.00000 336 3.7534 0.00000 337 3.7729 0.00000 338 3.8031 0.00000 339 3.8048 0.00000 340 3.8118 0.00000 341 3.8701 0.00000 342 3.8933 0.00000 343 3.9100 0.00000 344 3.9299 0.00000 345 3.9687 0.00000 346 4.0452 0.00000 347 4.0516 0.00000 348 4.0845 0.00000 349 4.1097 0.00000 350 4.1186 0.00000 351 4.1632 0.00000 352 4.1702 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.095 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.095 -1.335 0.000 0.003 -0.002 0.000 0.003 -0.002 0.000 0.000 -18.263 -0.000 0.000 -17.964 -0.000 0.000 0.001 0.003 -0.000 -18.268 0.007 -0.000 -17.968 0.007 -0.001 -0.002 0.000 0.007 -18.260 0.000 0.007 -17.961 0.000 0.000 -17.964 -0.000 0.000 -17.662 -0.000 0.000 0.001 0.003 -0.000 -17.968 0.007 -0.000 -17.667 0.007 -0.001 -0.002 0.000 0.007 -17.961 0.000 0.007 -17.660 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.000 -0.000 0.002 0.000 0.000 0.002 0.000 0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.006 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.021 0.000 -0.047 0.022 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.197 0.000 -0.225 0.093 0.000 0.192 -0.078 0.000 0.000 -0.008 0.007 0.000 0.000 0.000 3.151 0.000 0.000 -1.140 0.000 0.000 0.057 -0.038 0.000 0.000 0.000 0.047 -0.225 0.000 2.632 0.363 0.000 -0.683 -0.291 0.000 0.000 -0.041 0.007 0.007 -0.021 0.093 0.000 0.363 3.156 0.000 -0.291 -1.126 0.000 0.000 -0.014 -0.025 -0.026 0.000 0.000 -1.140 0.000 0.000 1.139 0.000 0.000 -0.049 0.031 0.000 0.000 0.000 -0.047 0.192 0.000 -0.683 -0.291 0.000 0.743 0.222 0.000 0.000 0.032 -0.005 -0.006 0.022 -0.078 0.000 -0.291 -1.126 0.000 0.222 1.107 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.057 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.038 0.000 0.000 0.031 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.041 -0.014 0.000 0.032 0.012 0.000 0.000 0.005 -0.001 -0.000 -0.004 0.007 0.000 0.007 -0.025 0.000 -0.005 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.000 0.000 0.007 -0.026 0.000 -0.006 0.025 0.000 0.000 -0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130499 Edisp (eV): -9.53212 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127526.61678126799.24033************ 0.00000 0.00000 712.01997 Hartree136524.94471136493.21253************ -0.00000 -0.00000 442.16812 E(xc) -2505.56789 -2509.43642 -2506.61223 0.00000 0.00000 2.13957 Local ************************254900.55411 -0.00000 0.00000 -1104.97832 n-local -683.04193 -691.90870 -680.79693 -0.00000 0.00000 -2.72723 augment 154.28830 170.04529 156.09422 -0.00000 0.00000 -2.61419 Kinetic 10153.71072 10374.54129 10180.70339 -0.00000 -0.00000 -46.42578 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.69161 -11.22249 -8.36468 0.00000 -0.00000 0.42374 ------------------------------------------------------------------------------------- Total -5.22286 -5.82532 -3.64872 0.00000 0.00000 0.00588 in kB -2.17119 -2.42164 -1.51681 0.00000 0.00000 0.00245 external pressure = -2.04 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.608E+02 -.589E-11 0.133E+04 0.602E+02 0.613E-14 -.133E+04 0.598E+00 0.000E+00 -.134E+01 0.220E-02 0.112E-11 -.666E-03 -.497E+02 0.906E-12 0.872E+03 0.492E+02 -.353E-13 -.868E+03 0.490E+00 0.000E+00 -.320E+01 0.181E-04 0.508E-12 -.646E-03 0.875E+02 -.650E+02 0.672E+03 -.877E+02 0.646E+02 -.670E+03 0.122E+00 0.375E+00 -.244E+01 0.185E-02 0.997E-03 -.237E-03 0.875E+02 0.650E+02 0.672E+03 -.877E+02 -.646E+02 -.670E+03 0.122E+00 -.375E+00 -.244E+01 0.185E-02 -.997E-03 -.237E-03 -.849E+02 -.115E-11 0.773E+03 0.845E+02 0.409E-13 -.772E+03 0.350E+00 0.000E+00 -.610E+00 -.168E-02 -.180E-11 0.463E-03 -.596E+02 -.439E-12 0.135E+04 0.582E+02 -.124E-13 -.134E+04 0.129E+01 0.000E+00 -.253E+01 -.866E-03 -.230E-11 0.572E-03 -.541E+01 -.458E+02 0.135E+04 0.654E+01 0.463E+02 -.135E+04 -.104E+01 -.417E+00 -.306E+01 -.229E-02 -.829E-03 0.145E-02 -.541E+01 0.458E+02 0.135E+04 0.654E+01 -.463E+02 -.135E+04 -.104E+01 0.417E+00 -.306E+01 -.229E-02 0.829E-03 0.145E-02 -.531E+01 0.212E+02 0.231E+03 0.500E+01 -.205E+02 -.230E+03 0.320E+00 -.634E+00 -.108E+01 0.150E-03 -.155E-03 0.374E-03 -.531E+01 -.212E+02 0.231E+03 0.500E+01 0.205E+02 -.230E+03 0.320E+00 0.634E+00 -.108E+01 0.150E-03 0.155E-03 0.374E-03 -.136E+02 0.648E+01 -.130E+03 0.136E+02 -.588E+01 0.131E+03 0.659E-01 -.599E+00 -.193E+01 -.128E-03 0.130E-03 -.987E-04 -.136E+02 -.648E+01 -.130E+03 0.136E+02 0.588E+01 0.131E+03 0.659E-01 0.599E+00 -.193E+01 -.128E-03 -.130E-03 -.987E-04 0.108E+02 0.216E-12 -.153E+03 -.111E+02 -.813E-14 0.154E+03 0.292E+00 0.000E+00 -.149E+01 0.233E-04 0.909E-14 -.586E-04 0.509E+01 -.116E-12 -.136E+03 -.480E+01 -.818E-14 0.138E+03 -.292E+00 0.000E+00 -.125E+01 -.291E-03 0.104E-12 0.348E-04 -.597E+00 0.184E+02 -.152E+03 0.317E+00 -.184E+02 0.154E+03 0.267E+00 -.616E-01 -.188E+01 -.441E-04 0.168E-03 0.287E-03 -.597E+00 -.184E+02 -.152E+03 0.317E+00 0.184E+02 0.154E+03 0.267E+00 0.616E-01 -.188E+01 -.441E-04 -.168E-03 0.287E-03 0.548E+01 0.272E+02 0.783E+02 -.572E+01 -.292E+02 -.743E+02 0.253E+00 0.200E+01 -.412E+01 0.198E-03 -.997E-03 -.809E-03 0.548E+01 -.272E+02 0.783E+02 -.572E+01 0.292E+02 -.743E+02 0.253E+00 -.200E+01 -.412E+01 0.198E-03 0.997E-03 -.809E-03 -.262E+01 0.123E+02 0.108E+03 0.393E+01 -.129E+02 -.107E+03 -.129E+01 0.619E+00 -.557E+00 -.128E-02 -.119E-02 -.516E-02 -.262E+01 -.123E+02 0.108E+03 0.393E+01 0.129E+02 -.107E+03 -.129E+01 -.619E+00 -.557E+00 -.128E-02 0.119E-02 -.516E-02 0.217E+02 0.433E+02 -.860E+03 -.200E+02 -.438E+02 0.867E+03 -.173E+01 0.494E+00 -.685E+01 0.304E-03 0.216E-02 0.232E-02 0.217E+02 -.433E+02 -.860E+03 -.200E+02 0.438E+02 0.867E+03 -.173E+01 -.494E+00 -.685E+01 0.304E-03 -.216E-02 0.232E-02 -.706E+01 0.155E+02 -.846E+03 0.786E+01 -.141E+02 0.854E+03 -.840E+00 -.134E+01 -.768E+01 0.182E-02 0.149E-02 -.310E-02 -.706E+01 -.155E+02 -.846E+03 0.786E+01 0.141E+02 0.854E+03 -.840E+00 0.134E+01 -.768E+01 0.182E-02 -.149E-02 -.310E-02 0.127E+02 0.279E-11 0.865E+03 -.126E+02 0.154E-13 -.865E+03 -.172E+00 0.000E+00 0.108E+00 -.616E-03 0.784E-12 -.168E-02 -.662E+02 0.631E-12 0.287E+03 0.663E+02 -.316E-13 -.286E+03 -.157E+00 0.000E+00 -.790E+00 0.353E-02 0.926E-12 -.276E-03 -.482E+02 -.545E+02 0.622E+03 0.486E+02 0.548E+02 -.621E+03 -.333E+00 -.241E+00 -.690E+00 -.203E-02 -.604E-03 -.515E-03 -.482E+02 0.545E+02 0.622E+03 0.486E+02 -.548E+02 -.621E+03 -.333E+00 0.241E+00 -.690E+00 -.203E-02 0.604E-03 -.515E-03 0.130E+02 -.117E-12 0.100E+04 -.125E+02 0.142E-13 -.100E+04 -.604E+00 0.000E+00 0.559E+00 0.108E-02 -.215E-11 0.921E-03 0.276E+02 0.153E-11 0.110E+04 -.281E+02 -.578E-14 -.110E+04 0.554E+00 0.000E+00 0.622E+00 -.660E-03 -.155E-11 0.101E-02 0.481E+02 -.340E+02 0.110E+04 -.486E+02 0.344E+02 -.110E+04 0.521E+00 -.391E+00 0.103E+01 0.850E-03 0.103E-02 -.978E-03 0.481E+02 0.340E+02 0.110E+04 -.486E+02 -.344E+02 -.110E+04 0.521E+00 0.391E+00 0.103E+01 0.850E-03 -.103E-02 -.978E-03 -.141E+03 -.142E+03 -.143E+03 0.167E+03 0.170E+03 0.161E+03 -.258E+02 -.288E+02 -.183E+02 -.149E-02 -.148E-02 -.166E-02 -.141E+03 0.142E+03 -.143E+03 0.167E+03 -.170E+03 0.161E+03 -.258E+02 0.288E+02 -.183E+02 -.149E-02 0.148E-02 -.166E-02 -.128E+03 0.246E+03 -.289E+02 0.155E+03 -.282E+03 0.348E+02 -.270E+02 0.359E+02 -.584E+01 -.122E-02 -.874E-03 -.923E-03 -.128E+03 -.246E+03 -.289E+02 0.155E+03 0.282E+03 0.348E+02 -.270E+02 -.359E+02 -.584E+01 -.122E-02 0.874E-03 -.923E-03 0.235E+03 0.628E+02 -.131E+03 -.278E+03 -.694E+02 0.147E+03 0.426E+02 0.656E+01 -.160E+02 0.222E-02 0.928E-03 -.113E-02 0.235E+03 -.628E+02 -.131E+03 -.278E+03 0.694E+02 0.147E+03 0.426E+02 -.656E+01 -.160E+02 0.222E-02 -.928E-03 -.113E-02 -.899E+02 -.199E+03 -.859E+02 0.104E+03 0.237E+03 0.975E+02 -.141E+02 -.381E+02 -.117E+02 -.572E-03 0.238E-03 0.905E-04 -.899E+02 0.199E+03 -.859E+02 0.104E+03 -.237E+03 0.975E+02 -.141E+02 0.381E+02 -.117E+02 -.572E-03 -.238E-03 0.905E-04 -.602E+02 0.216E+03 -.634E+02 0.679E+02 -.256E+03 0.749E+02 -.764E+01 0.400E+02 -.116E+02 -.869E-03 0.142E-02 -.590E-03 -.602E+02 -.216E+03 -.634E+02 0.679E+02 0.256E+03 0.749E+02 -.764E+01 -.400E+02 -.116E+02 -.869E-03 -.142E-02 -.590E-03 0.202E+03 -.352E+02 0.111E+02 -.240E+03 0.470E+02 -.403E+01 0.375E+02 -.117E+02 -.703E+01 0.963E-03 -.109E-02 -.181E-02 0.202E+03 0.352E+02 0.111E+02 -.240E+03 -.470E+02 -.403E+01 0.375E+02 0.117E+02 -.703E+01 0.963E-03 0.109E-02 -.181E-02 0.155E+02 -.196E+02 0.611E+03 -.208E+02 0.301E+02 -.644E+03 0.530E+01 -.105E+02 0.329E+02 -.415E-03 -.772E-03 -.676E-03 0.155E+02 0.196E+02 0.611E+03 -.208E+02 -.301E+02 -.644E+03 0.530E+01 0.105E+02 0.329E+02 -.415E-03 0.772E-03 -.676E-03 -.677E+02 0.178E+02 0.653E+03 0.756E+02 -.168E+02 -.695E+03 -.781E+01 -.104E+01 0.413E+02 -.636E-03 0.828E-03 -.188E-02 -.677E+02 -.178E+02 0.653E+03 0.756E+02 0.168E+02 -.695E+03 -.781E+01 0.104E+01 0.413E+02 -.636E-03 -.828E-03 -.188E-02 0.130E+03 -.124E-11 -.167E+03 -.940E+02 -.848E-14 0.182E+03 -.362E+02 0.000E+00 -.159E+02 -.324E-02 0.721E-13 0.135E-02 -.373E+02 0.444E+02 0.627E+03 0.595E+02 -.268E+02 -.633E+03 -.222E+02 -.176E+02 0.560E+01 0.135E-02 0.108E-02 0.154E-02 -.373E+02 -.444E+02 0.627E+03 0.595E+02 0.268E+02 -.633E+03 -.222E+02 0.176E+02 0.560E+01 0.135E-02 -.108E-02 0.154E-02 -.187E+03 -.112E+03 -.222E+03 0.209E+03 0.110E+03 0.259E+03 -.221E+02 0.249E+01 -.368E+02 -.801E-03 0.331E-03 0.570E-03 -.187E+03 0.112E+03 -.222E+03 0.209E+03 -.110E+03 0.259E+03 -.221E+02 -.249E+01 -.368E+02 -.801E-03 -.331E-03 0.570E-03 -.223E+02 0.156E+03 -.304E+03 -.611E+01 -.148E+03 0.330E+03 0.284E+02 -.796E+01 -.255E+02 0.247E-02 0.239E-04 -.702E-03 -.223E+02 -.156E+03 -.304E+03 -.611E+01 0.148E+03 0.330E+03 0.284E+02 0.796E+01 -.255E+02 0.247E-02 -.239E-04 -.702E-03 0.485E+02 0.670E+02 0.541E+03 -.584E+02 -.422E+02 -.557E+03 0.993E+01 -.249E+02 0.160E+02 -.136E-02 0.667E-03 -.899E-04 0.485E+02 -.670E+02 0.541E+03 -.584E+02 0.422E+02 -.557E+03 0.993E+01 0.249E+02 0.160E+02 -.136E-02 -.667E-03 -.899E-04 0.730E+02 -.250E+03 -.647E+03 -.833E+02 0.284E+03 0.635E+03 0.103E+02 -.346E+02 0.118E+02 0.261E-03 -.669E-04 0.823E-03 0.730E+02 0.250E+03 -.647E+03 -.833E+02 -.284E+03 0.635E+03 0.103E+02 0.346E+02 0.118E+02 0.261E-03 0.669E-04 0.823E-03 0.133E+03 0.287E+03 -.749E+03 -.149E+03 -.321E+03 0.743E+03 0.161E+02 0.335E+02 0.632E+01 0.145E-02 0.177E-02 -.742E-03 0.133E+03 -.287E+03 -.749E+03 -.149E+03 0.321E+03 0.743E+03 0.161E+02 -.335E+02 0.632E+01 0.145E-02 -.177E-02 -.742E-03 -.261E+03 0.212E+02 -.653E+03 0.298E+03 -.161E+02 0.639E+03 -.361E+02 -.509E+01 0.136E+02 -.129E-02 0.205E-03 -.592E-03 -.261E+03 -.212E+02 -.653E+03 0.298E+03 0.161E+02 0.639E+03 -.361E+02 0.509E+01 0.136E+02 -.129E-02 -.205E-03 -.592E-03 0.184E+03 -.197E+03 -.724E+03 -.205E+03 0.225E+03 0.715E+03 0.209E+02 -.278E+02 0.827E+01 0.294E-03 0.903E-03 -.131E-02 0.184E+03 0.197E+03 -.724E+03 -.205E+03 -.225E+03 0.715E+03 0.209E+02 0.278E+02 0.827E+01 0.294E-03 -.903E-03 -.131E-02 0.133E+03 0.221E+03 -.661E+03 -.150E+03 -.247E+03 0.650E+03 0.170E+02 0.265E+02 0.110E+02 -.755E-03 0.178E-02 0.694E-03 0.133E+03 -.221E+03 -.661E+03 -.150E+03 0.247E+03 0.650E+03 0.170E+02 -.265E+02 0.110E+02 -.755E-03 -.178E-02 0.694E-03 -.280E+03 0.544E+02 -.748E+03 0.320E+03 -.619E+02 0.743E+03 -.400E+02 0.746E+01 0.512E+01 0.594E-03 0.113E-02 0.666E-03 -.280E+03 -.544E+02 -.748E+03 0.320E+03 0.619E+02 0.743E+03 -.400E+02 -.746E+01 0.512E+01 0.594E-03 -.113E-02 0.666E-03 -.427E+00 0.479E+02 -.125E+04 0.505E+01 -.468E+02 0.131E+04 -.464E+01 -.121E+01 -.531E+02 0.974E-03 0.414E-03 0.589E-02 -.427E+00 -.479E+02 -.125E+04 0.505E+01 0.468E+02 0.131E+04 -.464E+01 0.121E+01 -.531E+02 0.974E-03 -.414E-03 0.589E-02 0.331E+02 0.202E+02 -.125E+04 -.404E+02 -.211E+02 0.130E+04 0.726E+01 0.871E+00 -.536E+02 0.295E-03 0.476E-03 -.569E-02 0.331E+02 -.202E+02 -.125E+04 -.404E+02 0.211E+02 0.130E+04 0.726E+01 -.871E+00 -.536E+02 0.295E-03 -.476E-03 -.569E-02 -.129E+03 -.525E-11 -.597E+03 0.974E+02 0.607E-14 0.578E+03 0.312E+02 0.000E+00 0.184E+02 0.742E-03 0.338E-12 -.150E-02 0.139E+03 0.205E-11 -.260E+03 -.103E+03 0.128E-13 0.269E+03 -.355E+02 0.000E+00 -.862E+01 -.542E-03 -.162E-11 -.817E-03 -.144E+03 -.849E-13 -.570E+03 0.114E+03 -.138E-13 0.559E+03 0.306E+02 0.000E+00 0.107E+02 -.195E-02 0.476E-12 0.565E-03 -.196E+01 -.655E+02 0.901E+03 -.624E+01 0.979E+02 -.907E+03 0.821E+01 -.324E+02 0.573E+01 -.301E-03 0.101E-02 0.879E-03 -.196E+01 0.655E+02 0.901E+03 -.624E+01 -.979E+02 -.907E+03 0.821E+01 0.324E+02 0.573E+01 -.301E-03 -.101E-02 0.879E-03 0.124E+03 -.128E+03 -.572E+03 -.124E+03 0.127E+03 0.533E+03 -.708E+00 0.895E+00 0.383E+02 -.407E-03 0.902E-03 -.747E-03 0.124E+03 0.128E+03 -.572E+03 -.124E+03 -.127E+03 0.533E+03 -.708E+00 -.895E+00 0.383E+02 -.407E-03 -.902E-03 -.747E-03 0.101E+03 0.168E+03 -.541E+03 -.108E+03 -.169E+03 0.505E+03 0.735E+01 0.127E+01 0.355E+02 -.220E-03 -.586E-03 0.281E-03 0.101E+03 -.168E+03 -.541E+03 -.108E+03 0.169E+03 0.505E+03 0.735E+01 -.127E+01 0.355E+02 -.220E-03 0.586E-03 0.281E-03 0.140E+02 0.497E+01 0.865E+03 0.708E+01 0.475E+01 -.841E+03 -.211E+02 -.971E+01 -.237E+02 0.127E-02 0.511E-04 0.131E-02 0.140E+02 -.497E+01 0.865E+03 0.708E+01 -.475E+01 -.841E+03 -.211E+02 0.971E+01 -.237E+02 0.127E-02 -.511E-04 0.131E-02 0.619E+02 0.425E-12 0.276E+03 -.389E+02 -.394E-18 -.244E+03 -.230E+02 0.000E+00 -.322E+02 0.121E-02 -.251E-11 0.151E-02 -.134E+03 -.313E-11 -.944E+03 0.138E+03 0.201E-13 0.904E+03 -.380E+01 0.000E+00 0.399E+02 -.542E-02 0.212E-12 -.119E-02 0.410E+02 0.410E-12 0.882E+02 -.428E+02 -.223E-14 -.965E+02 0.174E+01 0.000E+00 0.831E+01 -.355E-03 0.314E-13 -.321E-05 0.905E+02 0.805E-13 -.905E+02 -.977E+02 -.638E-15 0.951E+02 0.715E+01 0.000E+00 -.457E+01 -.247E-04 -.363E-14 -.278E-03 0.536E+02 0.993E+01 0.150E+03 -.594E+02 -.101E+02 -.153E+03 0.579E+01 0.165E+00 0.378E+01 0.471E-03 0.142E-03 0.461E-03 0.536E+02 -.993E+01 0.150E+03 -.594E+02 0.101E+02 -.153E+03 0.579E+01 -.165E+00 0.378E+01 0.471E-03 -.142E-03 0.461E-03 -.134E+01 0.532E+02 0.306E+02 0.116E+01 -.585E+02 -.254E+02 0.162E+00 0.526E+01 -.519E+01 0.219E-03 0.331E-03 0.427E-04 -.134E+01 -.532E+02 0.306E+02 0.116E+01 0.585E+02 -.254E+02 0.162E+00 -.526E+01 -.519E+01 0.219E-03 -.331E-03 0.427E-04 -.426E+02 -.724E+01 0.730E+02 0.455E+02 0.564E+01 -.805E+02 -.283E+01 0.164E+01 0.755E+01 -.950E-04 0.718E-04 0.974E-04 -.426E+02 0.724E+01 0.730E+02 0.455E+02 -.564E+01 -.805E+02 -.283E+01 -.164E+01 0.755E+01 -.950E-04 -.718E-04 0.974E-04 0.202E+02 -.443E+02 -.177E+02 -.272E+02 0.477E+02 0.171E+02 0.706E+01 -.336E+01 0.559E+00 -.684E-04 -.403E-04 0.164E-04 0.202E+02 0.443E+02 -.177E+02 -.272E+02 -.477E+02 0.171E+02 0.706E+01 0.336E+01 0.559E+00 -.684E-04 0.403E-04 0.164E-04 -.646E+02 0.270E+02 -.652E+02 0.725E+02 -.260E+02 0.670E+02 -.784E+01 -.105E+01 -.176E+01 0.143E-03 -.798E-04 -.373E-03 -.646E+02 -.270E+02 -.652E+02 0.725E+02 0.260E+02 0.670E+02 -.784E+01 0.105E+01 -.176E+01 0.143E-03 0.798E-04 -.373E-03 -.415E+01 0.521E+02 0.523E+02 0.335E+01 -.560E+02 -.596E+02 0.849E+00 0.389E+01 0.726E+01 0.279E-03 -.319E-04 -.277E-03 -.415E+01 -.521E+02 0.523E+02 0.335E+01 0.560E+02 -.596E+02 0.849E+00 -.389E+01 0.726E+01 0.279E-03 0.319E-04 -.277E-03 0.898E+01 0.884E+02 0.979E+02 -.907E+01 -.964E+02 -.992E+02 0.111E+00 0.786E+01 0.133E+01 -.197E-03 0.552E-03 0.150E-03 0.898E+01 -.884E+02 0.979E+02 -.907E+01 0.964E+02 -.992E+02 0.111E+00 -.786E+01 0.133E+01 -.197E-03 -.552E-03 0.150E-03 -.150E+02 0.280E+01 0.138E+02 0.185E+02 -.163E+01 -.771E+01 -.348E+01 -.119E+01 -.601E+01 -.506E-03 -.128E-03 -.568E-03 -.150E+02 -.280E+01 0.138E+02 0.185E+02 0.163E+01 -.771E+01 -.348E+01 0.119E+01 -.601E+01 -.506E-03 0.128E-03 -.568E-03 -.349E+02 0.671E-12 -.219E+03 0.357E+02 0.361E-14 0.228E+03 -.753E+00 0.000E+00 -.849E+01 0.253E-04 0.580E-13 0.267E-03 -.944E+02 0.199E-12 -.570E+02 0.102E+03 0.274E-14 0.535E+02 -.777E+01 0.000E+00 0.353E+01 0.114E-03 0.563E-13 0.966E-04 0.440E+02 0.193E-12 0.532E+02 -.468E+02 -.167E-15 -.609E+02 0.273E+01 0.000E+00 0.764E+01 0.338E-04 -.298E-12 -.363E-04 -.391E+02 -.173E-12 -.180E+03 0.401E+02 -.375E-14 0.187E+03 -.955E+00 0.000E+00 -.700E+01 -.304E-03 0.643E-13 -.800E-03 0.935E+02 0.457E-12 -.115E+03 -.100E+03 -.305E-14 0.120E+03 0.668E+01 0.000E+00 -.521E+01 0.564E-04 -.239E-12 -.147E-03 -.105E+03 -.241E-12 -.533E+02 0.113E+03 -.226E-14 0.497E+02 -.767E+01 0.000E+00 0.367E+01 -.508E-03 -.170E-13 0.182E-03 -.507E+02 0.219E+02 0.966E+02 0.558E+02 -.243E+02 -.928E+02 -.509E+01 0.235E+01 -.381E+01 -.172E-03 0.157E-03 0.631E-04 -.507E+02 -.219E+02 0.966E+02 0.558E+02 0.243E+02 -.928E+02 -.509E+01 -.235E+01 -.381E+01 -.172E-03 -.157E-03 0.631E-04 0.198E+02 0.490E+02 0.193E+03 -.219E+02 -.551E+02 -.197E+03 0.210E+01 0.611E+01 0.399E+01 0.268E-04 0.182E-03 0.169E-03 0.198E+02 -.490E+02 0.193E+03 -.219E+02 0.551E+02 -.197E+03 0.210E+01 -.611E+01 0.399E+01 0.268E-04 -.182E-03 0.169E-03 0.630E+02 -.189E+02 -.166E+03 -.696E+02 0.171E+02 0.170E+03 0.667E+01 0.185E+01 -.440E+01 0.268E-03 0.156E-03 -.209E-03 0.630E+02 0.189E+02 -.166E+03 -.696E+02 -.171E+02 0.170E+03 0.667E+01 -.185E+01 -.440E+01 0.268E-03 -.156E-03 -.209E-03 -.945E+01 -.460E+02 -.162E+03 0.152E+02 0.494E+02 0.166E+03 -.575E+01 -.337E+01 -.383E+01 -.245E-03 -.148E-04 -.338E-03 -.945E+01 0.460E+02 -.162E+03 0.152E+02 -.494E+02 0.166E+03 -.575E+01 0.337E+01 -.383E+01 -.245E-03 0.148E-04 -.338E-03 0.447E+02 0.159E+02 -.189E+03 -.493E+02 -.132E+02 0.195E+03 0.460E+01 -.266E+01 -.621E+01 -.267E-03 0.332E-04 0.274E-03 0.447E+02 -.159E+02 -.189E+03 -.493E+02 0.132E+02 0.195E+03 0.460E+01 0.266E+01 -.621E+01 -.267E-03 -.332E-04 0.274E-03 -.116E+02 0.500E+02 -.134E+03 0.172E+02 -.532E+02 0.136E+03 -.560E+01 0.316E+01 -.223E+01 0.251E-03 -.240E-03 0.153E-03 -.116E+02 -.500E+02 -.134E+03 0.172E+02 0.532E+02 0.136E+03 -.560E+01 -.316E+01 -.223E+01 0.251E-03 0.240E-03 0.153E-03 0.177E+02 0.693E+02 0.167E+03 -.190E+02 -.769E+02 -.169E+03 0.128E+01 0.755E+01 0.166E+01 0.114E-03 -.211E-03 0.121E-03 0.177E+02 -.693E+02 0.167E+03 -.190E+02 0.769E+02 -.169E+03 0.128E+01 -.755E+01 0.166E+01 0.114E-03 0.211E-03 0.121E-03 0.457E+02 -.371E+02 0.198E+03 -.502E+02 0.420E+02 -.202E+03 0.441E+01 -.488E+01 0.435E+01 0.126E-03 0.119E-04 0.533E-04 0.457E+02 0.371E+02 0.198E+03 -.502E+02 -.420E+02 -.202E+03 0.441E+01 0.488E+01 0.435E+01 0.126E-03 -.119E-04 0.533E-04 -.169E+02 0.655E-13 0.146E+03 0.197E+02 -.114E-17 -.153E+03 -.277E+01 0.000E+00 0.678E+01 0.150E-03 -.380E-12 0.387E-03 0.635E+02 -.779E-13 -.207E+03 -.709E+02 -.129E-14 0.211E+03 0.747E+01 0.000E+00 -.402E+01 -.878E-04 0.340E-13 -.318E-04 0.849E+02 -.524E-12 0.524E+02 -.932E+02 -.444E-15 -.530E+02 0.822E+01 0.000E+00 0.569E+00 0.525E-03 -.377E-12 0.140E-03 -.815E+02 -.397E-12 -.208E+03 0.879E+02 -.195E-14 0.214E+03 -.643E+01 0.000E+00 -.557E+01 0.596E-03 0.163E-15 0.292E-03 ----------------------------------------------------------------------------------------------- 0.660E+02 -.194E-10 0.130E+03 0.526E-12 0.153E-12 -.102E-10 -.660E+02 0.000E+00 -.130E+03 -.314E-02 0.815E-11 -.252E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.93963 8.02780 1.57142 0.006397 0.000000 -0.014898 4.45637 8.02780 4.09097 -0.003465 0.000000 -0.005319 5.59068 13.19576 4.55713 -0.002426 0.001371 -0.000182 5.59068 2.85984 4.55713 -0.002426 -0.001371 -0.000182 0.02818 0.00000 4.20578 0.000019 0.000000 0.000351 3.41908 0.00000 1.34062 -0.004731 0.000000 0.002085 2.87452 4.95457 2.18365 0.000698 -0.002115 0.000128 2.87452 11.10103 2.18365 0.000698 0.002115 0.000128 8.87873 12.18157 3.26236 0.000653 0.009767 0.010170 8.87873 3.87403 3.26236 0.000653 -0.009767 0.010170 1.39550 12.18769 7.97616 0.002676 0.003323 0.000606 1.39550 3.86791 7.97616 0.002676 -0.003323 0.000606 8.39633 0.00000 8.23586 -0.007929 0.000000 -0.004778 3.46455 8.02780 7.98283 0.002240 0.000000 -0.003049 6.15799 11.80447 8.21300 0.000249 0.005582 -0.007564 6.15799 4.25113 8.21300 0.000249 -0.005582 -0.007564 8.52788 13.35503 6.15767 0.003972 0.005085 -0.012699 8.52788 2.70057 6.15767 0.003972 -0.005085 -0.012699 3.78824 10.75451 5.94627 -0.003478 -0.005643 -0.012131 3.78824 5.30109 5.94627 -0.003478 0.005643 -0.012131 8.52522 13.27963 9.90153 0.004455 0.014775 -0.016287 8.52522 2.77597 9.90153 0.004455 -0.014775 -0.016287 3.56357 10.76214 9.81704 0.000038 -0.018111 0.015159 3.56357 5.29346 9.81704 0.000038 0.018111 0.015159 1.37838 8.02780 2.79375 -0.002842 0.000000 -0.010938 7.54588 8.02780 4.89838 0.004330 0.000000 -0.001281 2.77014 14.11993 3.69257 0.000694 -0.000561 0.000503 2.77014 1.93567 3.69257 0.000694 0.000561 0.000503 6.45456 0.00000 1.99298 0.001349 0.000000 -0.001632 0.41614 0.00000 1.02415 -0.002924 0.000000 0.001819 5.69508 5.70461 1.17852 -0.003788 0.004804 -0.002609 5.69508 10.35099 1.17852 -0.003788 -0.004804 -0.002609 4.74914 11.66900 6.60047 -0.006674 0.001961 -0.009822 4.74914 4.38660 6.60047 -0.006674 -0.001961 -0.009822 9.49001 12.27979 6.44361 -0.010245 0.008783 -0.006970 9.49001 3.77581 6.44361 -0.010245 -0.008783 -0.006970 7.18594 13.05787 6.66115 0.008685 -0.005852 0.007601 7.18594 2.99773 6.66115 0.008685 0.005852 0.007601 9.03186 14.68090 6.61309 0.009385 0.001889 0.003989 9.03186 1.37470 6.61309 0.009385 -0.001889 0.003989 3.97203 9.36182 6.40954 0.008177 -0.029342 0.011270 3.97203 6.69378 6.40954 0.008177 0.029342 0.011270 2.37837 11.21840 6.19624 -0.024149 0.026991 0.026368 2.37837 4.83720 6.19624 -0.024149 -0.026991 0.026368 8.41811 13.48548 4.62981 0.008653 -0.018175 -0.008952 8.41811 2.57012 4.62981 0.008653 0.018175 -0.008952 4.03399 10.78053 4.46639 0.021754 0.003061 -0.004286 4.03399 5.27507 4.46639 0.021754 -0.003061 -0.004286 1.50128 8.02780 7.11347 -0.000914 0.000000 -0.002696 7.79912 10.50032 3.20861 0.025055 0.012517 -0.004741 7.79912 5.55528 3.20861 0.025055 -0.012517 -0.004741 2.08940 14.02392 7.10526 0.001444 -0.002265 0.000469 2.08940 2.03168 7.10526 0.001444 0.002265 0.000469 7.29261 10.13755 7.49638 -0.002246 -0.002773 0.011936 7.29261 5.91805 7.49638 -0.002246 0.002773 0.011936 0.80581 10.99479 4.00914 -0.015483 0.007196 -0.019711 0.80581 5.06081 4.00914 -0.015483 -0.007196 -0.019711 2.96874 11.99379 9.16614 -0.010727 0.004367 0.002104 2.96874 4.06181 9.16614 -0.010727 -0.004367 0.002104 7.74879 12.06707 9.42936 0.005863 -0.007565 0.023542 7.74879 3.98853 9.42936 0.005863 0.007565 0.023542 0.24411 13.24352 9.20319 -0.002733 0.000601 0.010709 0.24411 2.81208 9.20319 -0.002733 -0.000601 0.010709 7.77346 14.50485 9.38190 0.001157 0.017240 -0.003011 7.77346 1.55075 9.38190 0.001157 -0.017240 -0.003011 2.84764 9.56827 9.15303 -0.000511 0.003776 -0.003971 2.84764 6.48733 9.15303 -0.000511 -0.003776 -0.003971 4.99839 10.71104 9.41832 0.001992 -0.001961 0.008210 4.99839 5.34456 9.41832 0.001992 0.001961 0.008210 8.64938 13.32214 11.33565 -0.007465 -0.015618 -0.020486 8.64938 2.73346 11.33565 -0.007465 0.015618 -0.020486 3.36836 10.73889 11.24031 -0.000478 0.004150 -0.008418 3.36836 5.31671 11.24031 -0.000478 -0.004150 -0.008418 5.35489 8.02780 8.71607 0.011493 0.000000 -0.007993 6.51808 0.00000 7.33406 -0.005816 0.000000 -0.001798 0.74727 0.00000 8.81670 -0.007891 0.000000 -0.005648 0.59329 2.95749 2.00652 -0.013852 0.012564 -0.002672 0.59329 13.09811 2.00652 -0.013852 -0.012564 -0.002672 5.28525 13.63589 8.73047 0.001740 -0.005339 -0.000880 5.28525 2.41971 8.73047 0.001740 0.005339 -0.000880 0.41921 10.38733 8.61718 0.003647 0.000080 0.000743 0.41921 5.66827 8.61718 0.003647 -0.000080 0.000743 7.29601 3.11121 2.06158 -0.001909 0.001327 0.002440 7.29601 12.94439 2.06158 -0.001909 -0.001327 0.002440 5.34561 0.00000 4.81233 -0.000428 0.000000 0.005767 0.98100 0.00000 11.40012 -0.020007 0.000000 0.006447 1.27909 8.02780 6.17044 -0.006953 0.000000 0.002170 0.66848 8.02780 7.61414 -0.008537 0.000000 0.006782 6.95203 10.45900 2.66140 -0.021071 0.000691 -0.013962 6.95203 5.59660 2.66140 -0.021071 -0.000691 -0.013962 7.76128 9.78159 3.90004 0.000587 -0.011293 0.010921 7.76128 6.27401 3.90004 0.000587 0.011293 0.010921 2.40124 13.83782 6.19763 -0.002919 -0.001683 -0.001863 2.40124 2.21778 6.19763 -0.002919 0.001683 -0.001863 1.19908 14.44322 6.99863 -0.000468 0.009603 0.003229 1.19908 1.61238 6.99863 -0.000468 -0.009603 0.003229 8.25208 10.25293 7.68375 0.017759 0.001178 0.000033 8.25208 5.80267 7.68375 0.017759 -0.001178 0.000033 7.21594 9.68467 6.63641 0.016731 -0.005803 -0.009724 7.21594 6.37093 6.63641 0.016731 0.005803 -0.009724 0.79789 10.02192 3.85455 0.002517 -0.006420 -0.000024 0.79789 6.03368 3.85455 0.002517 0.006420 -0.000024 1.31542 11.14439 4.87169 0.014436 0.004797 0.018078 1.31542 4.91121 4.87169 0.014436 -0.004797 0.018078 5.46211 8.02780 9.68146 0.008439 0.000000 -0.010785 6.24345 8.02780 8.32948 -0.016272 0.000000 0.003156 6.17284 0.00000 6.41667 -0.000876 0.000000 -0.001568 0.89990 0.00000 9.81281 0.013881 0.000000 0.016238 5.74068 0.00000 7.91679 -0.002147 0.000000 0.001785 1.62286 0.00000 8.40320 -0.002687 0.000000 0.002364 1.35210 2.59921 2.57513 0.009330 -0.006921 0.006363 1.35210 13.45639 2.57513 0.009330 0.006921 0.006363 0.32152 2.14611 1.49433 -0.002308 -0.003527 -0.004148 0.32152 13.90949 1.49433 -0.002308 0.003527 -0.004148 4.50522 13.42426 9.28637 0.005580 0.002276 -0.001057 4.50522 2.63134 9.28637 0.005580 -0.002276 -0.001057 6.01212 14.06711 9.25471 -0.012137 -0.006232 -0.000601 6.01212 1.98849 9.25471 -0.012137 0.006232 -0.000601 9.48643 10.69967 9.37970 0.008014 0.002181 0.009492 9.48643 5.35593 9.37970 0.008014 -0.002181 0.009492 1.25391 9.92572 8.97001 -0.000808 -0.001684 0.000263 1.25391 6.12988 8.97001 -0.000808 0.001684 0.000263 7.11844 2.16370 1.83651 -0.000750 0.001224 0.000441 7.11844 13.89190 1.83651 -0.000750 -0.001224 0.000441 6.73431 3.70506 1.50703 -0.002019 0.001722 0.002412 6.73431 12.35054 1.50703 -0.002019 -0.001722 0.002412 5.69892 0.00000 3.87745 0.000293 0.000000 0.004801 0.13882 0.00000 11.88528 -0.008196 0.000000 -0.007277 4.37198 0.00000 4.72320 -0.002547 0.000000 0.004742 1.69751 0.00000 12.05157 -0.017873 0.000000 0.000335 ----------------------------------------------------------------------------------- total drift: -0.034786 -0.000000 0.006199 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4691904618 eV energy without entropy= -680.4691904618 energy(sigma->0) = -680.46919046 d Force = 0.4218349E-03[ 0.252E-03, 0.592E-03] d Energy = 0.4659181E-03-0.441E-04 d Force = 0.3114612E+01[ 0.312E+01, 0.311E+01] d Ewald = 0.3114612E+01 0.293E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000466 1 .order -0.000422 -0.000592 -0.000252 (g-gl).g = 0.222E-02 g.g = 0.172E-02 gl.gl = 0.286E-02 g(Force) = 0.172E-02 g(Stress)= 0.000E+00 ortho = 0.252E-04 gamma = 0.77443 trial = 0.34089 opt step = 0.46357 (harmonic = 0.59334) maximal distance =0.00237942 next E = -680.469238 (d E = -0.00051) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.8917871E-04 (-0.2381933E-02) number of electron 560.0000006 magnetization augmentation part 34.9608606 magnetization free energy = -0.670937160919E+03 energy without entropy= -0.670937160919E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4810957E-04 (-0.5531087E-04) number of electron 560.0000006 magnetization augmentation part 34.9608483 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9814 0.9814 free energy = -0.670937209028E+03 energy without entropy= -0.670937209028E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) : 0.2291235E-05 (-0.1134291E-05) number of electron 560.0000006 magnetization augmentation part 34.9608483 magnetization free energy = -0.670937206737E+03 energy without entropy= -0.670937206737E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1018 2 -39.8135 3 -39.5839 4 -39.5839 5 -39.9218 6 -40.5840 7 -40.4970 8 -40.4970 9 -44.2134 10 -44.2134 11 -42.3987 12 -42.3987 13 -42.3466 14 -42.3785 15 -42.3137 16 -42.3137 17 -99.0781 18 -99.0781 19 -98.7356 20 -98.7356 21 -97.1147 22 -97.1147 23 -97.2078 24 -97.2078 25 -98.1807 26 -98.3730 27 -98.1884 28 -98.1884 29 -98.1014 30 -97.5057 31 -98.1333 32 -98.1333 33 -78.2797 34 -78.2797 35 -78.5319 36 -78.5319 37 -78.5219 38 -78.5219 39 -78.6899 40 -78.6899 41 -78.2821 42 -78.2821 43 -78.4188 44 -78.4188 45 -78.9725 46 -78.9725 47 -78.2619 48 -78.2619 49 -79.3911 50 -80.3088 51 -80.3088 52 -78.9193 53 -78.9193 54 -79.0307 55 -79.0307 56 -79.9897 57 -79.9897 58 -77.0169 59 -77.0169 60 -76.8962 61 -76.8962 62 -76.8371 63 -76.8371 64 -77.0001 65 -77.0001 66 -77.1912 67 -77.1912 68 -76.9246 69 -76.9246 70 -76.1988 71 -76.1988 72 -76.2769 73 -76.2769 74 -78.5390 75 -78.6441 76 -77.9893 77 -80.2118 78 -80.2118 79 -78.1474 80 -78.1474 81 -78.5318 82 -78.5318 83 -80.3615 84 -80.3615 85 -79.5630 86 -77.9428 87 -43.4501 88 -43.2221 89 -43.3290 90 -43.3290 91 -43.5526 92 -43.5526 93 -42.7837 94 -42.7837 95 -42.4241 96 -42.4241 97 -42.4507 98 -42.4507 99 -42.9161 100 -42.9161 101 -43.6393 102 -43.6393 103 -42.6566 104 -42.6566 105 -42.3571 106 -42.4977 107 -42.3601 108 -40.8775 109 -42.5798 110 -42.2766 111 -43.2277 112 -43.2277 113 -43.4023 114 -43.4023 115 -41.7439 116 -41.7439 117 -41.4288 118 -41.4288 119 -42.1490 120 -42.1490 121 -41.3604 122 -41.3604 123 -43.6781 124 -43.6781 125 -43.7855 126 -43.7855 127 -42.9005 128 -41.7347 129 -43.4367 130 -42.0185 E-fermi : -2.6582 XC(G=0): -3.8782 alpha+bet : -3.0568 Fermi energy: -2.6582361415 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8027 2.00000 2 -33.2989 2.00000 3 -33.2193 2.00000 4 -33.2193 2.00000 5 -32.6377 2.00000 6 -32.5415 2.00000 7 -32.3267 2.00000 8 -32.3263 2.00000 9 -27.5067 2.00000 10 -27.4995 2.00000 11 -27.1074 2.00000 12 -27.0997 2.00000 13 -25.5670 2.00000 14 -25.5606 2.00000 15 -25.4585 2.00000 16 -25.4529 2.00000 17 -25.0014 2.00000 18 -24.9995 2.00000 19 -24.7984 2.00000 20 -24.7956 2.00000 21 -24.7583 2.00000 22 -24.7565 2.00000 23 -24.5132 2.00000 24 -24.5115 2.00000 25 -24.2357 2.00000 26 -24.1097 2.00000 27 -23.7437 2.00000 28 -23.7146 2.00000 29 -23.7075 2.00000 30 -23.6921 2.00000 31 -23.4034 2.00000 32 -23.3513 2.00000 33 -23.3395 2.00000 34 -23.3076 2.00000 35 -23.3050 2.00000 36 -23.2613 2.00000 37 -23.1941 2.00000 38 -23.1790 2.00000 39 -23.0921 2.00000 40 -23.0854 2.00000 41 -23.0230 2.00000 42 -22.9664 2.00000 43 -22.9123 2.00000 44 -22.8961 2.00000 45 -22.8511 2.00000 46 -22.7691 2.00000 47 -22.7650 2.00000 48 -22.7499 2.00000 49 -22.7437 2.00000 50 -22.4107 2.00000 51 -21.4914 2.00000 52 -21.4810 2.00000 53 -21.4135 2.00000 54 -21.4083 2.00000 55 -21.3611 2.00000 56 -21.3465 2.00000 57 -21.3284 2.00000 58 -21.3078 2.00000 59 -21.2734 2.00000 60 -21.2655 2.00000 61 -21.2501 2.00000 62 -21.2323 2.00000 63 -18.0068 2.00000 64 -17.8902 2.00000 65 -17.8214 2.00000 66 -17.7873 2.00000 67 -17.7713 2.00000 68 -17.6797 2.00000 69 -17.6655 2.00000 70 -17.3165 2.00000 71 -17.2433 2.00000 72 -17.1749 2.00000 73 -17.1522 2.00000 74 -16.8273 2.00000 75 -16.7819 2.00000 76 -16.7626 2.00000 77 -16.7366 2.00000 78 -16.7218 2.00000 79 -16.7132 2.00000 80 -16.6486 2.00000 81 -16.6470 2.00000 82 -16.5372 2.00000 83 -16.1644 2.00000 84 -16.1540 2.00000 85 -16.0772 2.00000 86 -16.0658 2.00000 87 -16.0422 2.00000 88 -16.0230 2.00000 89 -15.8887 2.00000 90 -15.8715 2.00000 91 -15.8500 2.00000 92 -15.8425 2.00000 93 -15.8302 2.00000 94 -15.8248 2.00000 95 -13.4720 2.00000 96 -13.3171 2.00000 97 -13.2027 2.00000 98 -13.1187 2.00000 99 -12.9953 2.00000 100 -12.8257 2.00000 101 -12.6604 2.00000 102 -12.5631 2.00000 103 -12.4107 2.00000 104 -12.3610 2.00000 105 -12.2396 2.00000 106 -12.2255 2.00000 107 -12.1857 2.00000 108 -12.0238 2.00000 109 -11.8556 2.00000 110 -11.8455 2.00000 111 -11.7340 2.00000 112 -11.6687 2.00000 113 -11.6618 2.00000 114 -11.6047 2.00000 115 -11.5456 2.00000 116 -11.3590 2.00000 117 -11.3200 2.00000 118 -11.1752 2.00000 119 -11.0897 2.00000 120 -11.0238 2.00000 121 -10.9636 2.00000 122 -10.9565 2.00000 123 -10.8898 2.00000 124 -10.8497 2.00000 125 -10.7564 2.00000 126 -10.7506 2.00000 127 -10.7031 2.00000 128 -10.6597 2.00000 129 -10.5952 2.00000 130 -10.5877 2.00000 131 -10.4968 2.00000 132 -10.4088 2.00000 133 -10.4047 2.00000 134 -10.2131 2.00000 135 -10.1722 2.00000 136 -10.0970 2.00000 137 -10.0823 2.00000 138 -10.0527 2.00000 139 -9.9608 2.00000 140 -9.9377 2.00000 141 -9.6953 2.00000 142 -9.6566 2.00000 143 -9.5364 2.00000 144 -9.4223 2.00000 145 -9.3721 2.00000 146 -9.3719 2.00000 147 -9.3497 2.00000 148 -9.2764 2.00000 149 -9.2392 2.00000 150 -8.9770 2.00000 151 -8.9684 2.00000 152 -8.9067 2.00000 153 -8.8926 2.00000 154 -8.7040 2.00000 155 -8.4070 2.00000 156 -8.3681 2.00000 157 -8.3519 2.00000 158 -8.3162 2.00000 159 -8.2201 2.00000 160 -8.1604 2.00000 161 -8.0483 2.00000 162 -8.0077 2.00000 163 -7.9660 2.00000 164 -7.8992 2.00000 165 -7.8928 2.00000 166 -7.8382 2.00000 167 -7.8052 2.00000 168 -7.7705 2.00000 169 -7.7374 2.00000 170 -7.6606 2.00000 171 -7.6575 2.00000 172 -7.5839 2.00000 173 -7.5056 2.00000 174 -7.4543 2.00000 175 -7.4473 2.00000 176 -7.3353 2.00000 177 -7.3270 2.00000 178 -7.2867 2.00000 179 -7.2828 2.00000 180 -7.2444 2.00000 181 -7.2213 2.00000 182 -7.2025 2.00000 183 -7.1751 2.00000 184 -7.1066 2.00000 185 -7.0759 2.00000 186 -7.0643 2.00000 187 -6.9992 2.00000 188 -6.9795 2.00000 189 -6.9288 2.00000 190 -6.9071 2.00000 191 -6.9007 2.00000 192 -6.8344 2.00000 193 -6.7580 2.00000 194 -6.7112 2.00000 195 -6.6941 2.00000 196 -6.6504 2.00000 197 -6.6154 2.00000 198 -6.5439 2.00000 199 -6.4461 2.00000 200 -6.4280 2.00000 201 -6.4278 2.00000 202 -6.3460 2.00000 203 -6.2419 2.00000 204 -6.2273 2.00000 205 -6.2032 2.00000 206 -6.1322 2.00000 207 -6.1172 2.00000 208 -6.0893 2.00000 209 -6.0804 2.00000 210 -6.0665 2.00000 211 -6.0526 2.00000 212 -6.0299 2.00000 213 -6.0265 2.00000 214 -6.0109 2.00000 215 -6.0103 2.00000 216 -5.9801 2.00000 217 -5.9548 2.00000 218 -5.9330 2.00000 219 -5.9227 2.00000 220 -5.8860 2.00000 221 -5.8818 2.00000 222 -5.8799 2.00000 223 -5.8274 2.00000 224 -5.8159 2.00000 225 -5.7882 2.00000 226 -5.7788 2.00000 227 -5.7652 2.00000 228 -5.7348 2.00000 229 -5.7089 2.00000 230 -5.6864 2.00000 231 -5.6586 2.00000 232 -5.6388 2.00000 233 -5.6296 2.00000 234 -5.5403 2.00000 235 -5.5149 2.00000 236 -5.4659 2.00000 237 -5.4069 2.00000 238 -5.3147 2.00000 239 -5.2885 2.00000 240 -5.2573 2.00000 241 -5.2097 2.00000 242 -5.1809 2.00000 243 -5.1538 2.00000 244 -5.1413 2.00000 245 -5.1352 2.00000 246 -5.1012 2.00000 247 -5.0937 2.00000 248 -5.0852 2.00000 249 -5.0611 2.00000 250 -5.0437 2.00000 251 -5.0189 2.00000 252 -5.0151 2.00000 253 -4.9923 2.00000 254 -4.9913 2.00000 255 -4.9666 2.00000 256 -4.9221 2.00000 257 -4.8757 2.00000 258 -4.8276 2.00000 259 -4.8101 2.00000 260 -4.7930 2.00000 261 -4.7879 2.00000 262 -4.7397 2.00000 263 -4.7336 2.00000 264 -4.7044 2.00000 265 -4.6805 2.00000 266 -4.5758 2.00000 267 -4.4727 2.00000 268 -4.3514 2.00000 269 -3.8980 2.00000 270 -3.7256 2.00000 271 -3.6133 2.00000 272 -3.4743 2.00000 273 -3.1375 2.00000 274 -3.0839 2.00000 275 -3.0836 2.00000 276 -3.0548 2.00000 277 -3.0348 2.00000 278 -2.9540 2.00000 279 -2.9263 2.00000 280 -2.9096 2.00000 281 -0.5641 0.00000 282 0.2192 0.00000 283 0.2564 0.00000 284 0.7004 0.00000 285 1.1259 0.00000 286 1.1738 0.00000 287 1.1992 0.00000 288 1.3587 0.00000 289 1.4617 0.00000 290 1.5533 0.00000 291 1.7231 0.00000 292 1.7573 0.00000 293 1.8171 0.00000 294 1.8531 0.00000 295 1.9740 0.00000 296 2.0406 0.00000 297 2.0860 0.00000 298 2.1815 0.00000 299 2.2364 0.00000 300 2.2514 0.00000 301 2.3450 0.00000 302 2.3824 0.00000 303 2.4374 0.00000 304 2.4734 0.00000 305 2.5775 0.00000 306 2.6381 0.00000 307 2.6972 0.00000 308 2.7803 0.00000 309 2.7924 0.00000 310 2.8051 0.00000 311 2.8542 0.00000 312 2.8685 0.00000 313 2.9056 0.00000 314 2.9655 0.00000 315 3.0497 0.00000 316 3.0562 0.00000 317 3.1384 0.00000 318 3.1644 0.00000 319 3.1790 0.00000 320 3.1971 0.00000 321 3.2867 0.00000 322 3.2889 0.00000 323 3.3385 0.00000 324 3.3793 0.00000 325 3.4242 0.00000 326 3.4271 0.00000 327 3.5015 0.00000 328 3.5035 0.00000 329 3.5557 0.00000 330 3.5569 0.00000 331 3.6119 0.00000 332 3.6664 0.00000 333 3.6691 0.00000 334 3.7170 0.00000 335 3.7254 0.00000 336 3.7494 0.00000 337 3.7844 0.00000 338 3.8244 0.00000 339 3.8737 0.00000 340 3.8920 0.00000 341 3.9300 0.00000 342 3.9349 0.00000 343 3.9909 0.00000 344 4.0149 0.00000 345 4.0256 0.00000 346 4.0476 0.00000 347 4.0552 0.00000 348 4.0865 0.00000 349 4.1187 0.00000 350 4.1295 0.00000 351 4.1808 0.00000 352 4.1822 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8027 2.00000 2 -33.2989 2.00000 3 -33.2193 2.00000 4 -33.2193 2.00000 5 -32.6377 2.00000 6 -32.5415 2.00000 7 -32.3267 2.00000 8 -32.3263 2.00000 9 -27.5066 2.00000 10 -27.4994 2.00000 11 -27.1075 2.00000 12 -27.0999 2.00000 13 -25.5662 2.00000 14 -25.5599 2.00000 15 -25.4593 2.00000 16 -25.4537 2.00000 17 -25.0015 2.00000 18 -24.9996 2.00000 19 -24.7985 2.00000 20 -24.7956 2.00000 21 -24.7583 2.00000 22 -24.7565 2.00000 23 -24.5128 2.00000 24 -24.5111 2.00000 25 -24.2357 2.00000 26 -24.1097 2.00000 27 -23.7428 2.00000 28 -23.7137 2.00000 29 -23.7101 2.00000 30 -23.6943 2.00000 31 -23.4028 2.00000 32 -23.3503 2.00000 33 -23.3371 2.00000 34 -23.3082 2.00000 35 -23.3040 2.00000 36 -23.2611 2.00000 37 -23.1943 2.00000 38 -23.1792 2.00000 39 -23.0897 2.00000 40 -23.0841 2.00000 41 -23.0229 2.00000 42 -22.9676 2.00000 43 -22.9149 2.00000 44 -22.8977 2.00000 45 -22.8510 2.00000 46 -22.7686 2.00000 47 -22.7643 2.00000 48 -22.7508 2.00000 49 -22.7446 2.00000 50 -22.4107 2.00000 51 -21.4884 2.00000 52 -21.4782 2.00000 53 -21.4022 2.00000 54 -21.4000 2.00000 55 -21.3648 2.00000 56 -21.3478 2.00000 57 -21.3375 2.00000 58 -21.3159 2.00000 59 -21.2755 2.00000 60 -21.2673 2.00000 61 -21.2498 2.00000 62 -21.2324 2.00000 63 -18.0102 2.00000 64 -17.8903 2.00000 65 -17.8216 2.00000 66 -17.7804 2.00000 67 -17.7716 2.00000 68 -17.6882 2.00000 69 -17.6741 2.00000 70 -17.3160 2.00000 71 -17.2430 2.00000 72 -17.1512 2.00000 73 -17.1435 2.00000 74 -16.8273 2.00000 75 -16.7816 2.00000 76 -16.7626 2.00000 77 -16.7359 2.00000 78 -16.7220 2.00000 79 -16.7148 2.00000 80 -16.6475 2.00000 81 -16.6464 2.00000 82 -16.5577 2.00000 83 -16.1634 2.00000 84 -16.1547 2.00000 85 -16.0774 2.00000 86 -16.0673 2.00000 87 -16.0429 2.00000 88 -16.0229 2.00000 89 -15.8879 2.00000 90 -15.8719 2.00000 91 -15.8499 2.00000 92 -15.8407 2.00000 93 -15.8309 2.00000 94 -15.8249 2.00000 95 -13.4231 2.00000 96 -13.2667 2.00000 97 -13.1932 2.00000 98 -13.1225 2.00000 99 -13.0559 2.00000 100 -12.9085 2.00000 101 -12.6567 2.00000 102 -12.5628 2.00000 103 -12.4075 2.00000 104 -12.3587 2.00000 105 -12.2407 2.00000 106 -12.2250 2.00000 107 -12.1860 2.00000 108 -12.0216 2.00000 109 -11.8804 2.00000 110 -11.8748 2.00000 111 -11.7521 2.00000 112 -11.6572 2.00000 113 -11.6276 2.00000 114 -11.5351 2.00000 115 -11.5293 2.00000 116 -11.3536 2.00000 117 -11.3280 2.00000 118 -11.2008 2.00000 119 -11.0991 2.00000 120 -11.0622 2.00000 121 -10.9297 2.00000 122 -10.9051 2.00000 123 -10.8973 2.00000 124 -10.8456 2.00000 125 -10.8038 2.00000 126 -10.8000 2.00000 127 -10.7444 2.00000 128 -10.6587 2.00000 129 -10.5833 2.00000 130 -10.5706 2.00000 131 -10.4394 2.00000 132 -10.4234 2.00000 133 -10.3788 2.00000 134 -10.1777 2.00000 135 -10.1667 2.00000 136 -10.0910 2.00000 137 -10.0895 2.00000 138 -10.0557 2.00000 139 -9.9738 2.00000 140 -9.9331 2.00000 141 -9.7146 2.00000 142 -9.6791 2.00000 143 -9.5472 2.00000 144 -9.4255 2.00000 145 -9.4100 2.00000 146 -9.3546 2.00000 147 -9.3125 2.00000 148 -9.2758 2.00000 149 -9.1285 2.00000 150 -9.0412 2.00000 151 -8.9744 2.00000 152 -8.9402 2.00000 153 -8.8896 2.00000 154 -8.6784 2.00000 155 -8.4533 2.00000 156 -8.4053 2.00000 157 -8.3770 2.00000 158 -8.2929 2.00000 159 -8.2139 2.00000 160 -8.1562 2.00000 161 -7.9931 2.00000 162 -7.9860 2.00000 163 -7.9579 2.00000 164 -7.9523 2.00000 165 -7.9188 2.00000 166 -7.8393 2.00000 167 -7.7704 2.00000 168 -7.7625 2.00000 169 -7.7311 2.00000 170 -7.6453 2.00000 171 -7.6363 2.00000 172 -7.5717 2.00000 173 -7.4984 2.00000 174 -7.4853 2.00000 175 -7.4731 2.00000 176 -7.4109 2.00000 177 -7.3921 2.00000 178 -7.2841 2.00000 179 -7.2330 2.00000 180 -7.2112 2.00000 181 -7.1759 2.00000 182 -7.1613 2.00000 183 -7.1208 2.00000 184 -7.0801 2.00000 185 -7.0614 2.00000 186 -7.0446 2.00000 187 -7.0231 2.00000 188 -6.9429 2.00000 189 -6.9390 2.00000 190 -6.8915 2.00000 191 -6.8900 2.00000 192 -6.8176 2.00000 193 -6.8152 2.00000 194 -6.7230 2.00000 195 -6.7197 2.00000 196 -6.6984 2.00000 197 -6.6626 2.00000 198 -6.5418 2.00000 199 -6.4566 2.00000 200 -6.4018 2.00000 201 -6.3508 2.00000 202 -6.3136 2.00000 203 -6.2778 2.00000 204 -6.2253 2.00000 205 -6.1948 2.00000 206 -6.1520 2.00000 207 -6.1110 2.00000 208 -6.0914 2.00000 209 -6.0565 2.00000 210 -6.0478 2.00000 211 -6.0349 2.00000 212 -6.0347 2.00000 213 -6.0244 2.00000 214 -6.0050 2.00000 215 -5.9930 2.00000 216 -5.9908 2.00000 217 -5.9762 2.00000 218 -5.9630 2.00000 219 -5.9374 2.00000 220 -5.9111 2.00000 221 -5.8755 2.00000 222 -5.8659 2.00000 223 -5.8525 2.00000 224 -5.8155 2.00000 225 -5.7926 2.00000 226 -5.7725 2.00000 227 -5.7688 2.00000 228 -5.7575 2.00000 229 -5.7253 2.00000 230 -5.6965 2.00000 231 -5.6800 2.00000 232 -5.6296 2.00000 233 -5.6099 2.00000 234 -5.5003 2.00000 235 -5.4848 2.00000 236 -5.4618 2.00000 237 -5.3941 2.00000 238 -5.3372 2.00000 239 -5.2787 2.00000 240 -5.2728 2.00000 241 -5.1883 2.00000 242 -5.1786 2.00000 243 -5.1699 2.00000 244 -5.1550 2.00000 245 -5.1539 2.00000 246 -5.1180 2.00000 247 -5.1154 2.00000 248 -5.0997 2.00000 249 -5.0819 2.00000 250 -5.0542 2.00000 251 -5.0429 2.00000 252 -5.0160 2.00000 253 -5.0113 2.00000 254 -4.9643 2.00000 255 -4.9143 2.00000 256 -4.9104 2.00000 257 -4.8825 2.00000 258 -4.8785 2.00000 259 -4.8228 2.00000 260 -4.8033 2.00000 261 -4.7821 2.00000 262 -4.7501 2.00000 263 -4.7360 2.00000 264 -4.7049 2.00000 265 -4.6893 2.00000 266 -4.5734 2.00000 267 -4.4720 2.00000 268 -4.3540 2.00000 269 -3.8450 2.00000 270 -3.6792 2.00000 271 -3.6592 2.00000 272 -3.5208 2.00000 273 -3.1408 2.00000 274 -3.0900 2.00000 275 -3.0793 2.00000 276 -3.0612 2.00000 277 -3.0102 2.00000 278 -2.9436 2.00000 279 -2.9403 2.00000 280 -2.9223 2.00000 281 -0.0731 0.00000 282 -0.0393 0.00000 283 0.5460 0.00000 284 0.7165 0.00000 285 0.7469 0.00000 286 0.9022 0.00000 287 0.9342 0.00000 288 1.2259 0.00000 289 1.6104 0.00000 290 1.7104 0.00000 291 1.7211 0.00000 292 1.7750 0.00000 293 1.8634 0.00000 294 1.8870 0.00000 295 1.9694 0.00000 296 2.0798 0.00000 297 2.1153 0.00000 298 2.1468 0.00000 299 2.2240 0.00000 300 2.3482 0.00000 301 2.3758 0.00000 302 2.4203 0.00000 303 2.5116 0.00000 304 2.5470 0.00000 305 2.5898 0.00000 306 2.6392 0.00000 307 2.6861 0.00000 308 2.6880 0.00000 309 2.7695 0.00000 310 2.7975 0.00000 311 2.8308 0.00000 312 2.8968 0.00000 313 2.9164 0.00000 314 2.9993 0.00000 315 3.0316 0.00000 316 3.0866 0.00000 317 3.1686 0.00000 318 3.1713 0.00000 319 3.2189 0.00000 320 3.2277 0.00000 321 3.2413 0.00000 322 3.2657 0.00000 323 3.2705 0.00000 324 3.3573 0.00000 325 3.3862 0.00000 326 3.4212 0.00000 327 3.4500 0.00000 328 3.4723 0.00000 329 3.5327 0.00000 330 3.5801 0.00000 331 3.6073 0.00000 332 3.6453 0.00000 333 3.6697 0.00000 334 3.7269 0.00000 335 3.7483 0.00000 336 3.7539 0.00000 337 3.7729 0.00000 338 3.8029 0.00000 339 3.8053 0.00000 340 3.8120 0.00000 341 3.8698 0.00000 342 3.8928 0.00000 343 3.9104 0.00000 344 3.9294 0.00000 345 3.9687 0.00000 346 4.0454 0.00000 347 4.0494 0.00000 348 4.0834 0.00000 349 4.1096 0.00000 350 4.1179 0.00000 351 4.1633 0.00000 352 4.1700 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.095 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.095 -1.335 0.000 0.003 -0.002 0.000 0.003 -0.002 0.000 0.000 -18.263 0.000 0.000 -17.963 0.000 0.000 0.001 0.003 0.000 -18.268 0.007 0.000 -17.968 0.007 -0.001 -0.002 0.000 0.007 -18.260 0.000 0.007 -17.961 0.000 0.000 -17.963 0.000 0.000 -17.662 0.000 0.000 0.001 0.003 0.000 -17.968 0.007 0.000 -17.667 0.007 -0.001 -0.002 0.000 0.007 -17.961 0.000 0.007 -17.659 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 0.000 0.000 0.002 0.000 0.000 0.002 0.000 0.000 -0.003 -0.001 0.000 0.003 0.001 0.000 0.003 0.001 0.006 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.021 0.000 -0.047 0.022 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.197 0.000 -0.226 0.093 0.000 0.192 -0.078 0.000 0.000 -0.008 0.007 0.000 0.000 0.000 3.152 0.000 0.000 -1.140 0.000 0.000 0.057 -0.038 0.000 0.000 0.000 0.047 -0.226 0.000 2.632 0.363 0.000 -0.683 -0.291 0.000 0.000 -0.041 0.007 0.007 -0.021 0.093 0.000 0.363 3.156 0.000 -0.291 -1.126 0.000 0.000 -0.014 -0.025 -0.026 0.000 0.000 -1.140 0.000 0.000 1.140 0.000 0.000 -0.049 0.031 0.000 0.000 0.000 -0.047 0.192 0.000 -0.683 -0.291 0.000 0.743 0.222 0.000 0.000 0.032 -0.004 -0.006 0.022 -0.078 0.000 -0.291 -1.126 0.000 0.222 1.107 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.057 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.038 0.000 0.000 0.031 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.041 -0.014 0.000 0.032 0.012 0.000 0.000 0.005 -0.001 -0.000 -0.004 0.007 0.000 0.007 -0.025 0.000 -0.004 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.000 0.000 0.007 -0.026 0.000 -0.006 0.025 0.000 0.000 -0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130491 Edisp (eV): -9.53209 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127525.16260126797.96419************ -0.00000 -0.00000 712.14980 Hartree136523.23205136492.03263************ -0.00000 -0.00000 442.22125 E(xc) -2505.57277 -2509.44127 -2506.61643 -0.00000 0.00000 2.13967 Local ************************254897.36652 0.00000 -0.00000 -1105.12736 n-local -683.03726 -691.92924 -680.80842 0.00000 0.00000 -2.73416 augment 154.29139 170.04912 156.09072 -0.00000 -0.00000 -2.61734 Kinetic 10153.73908 10374.61661 10180.68527 -0.00000 -0.00000 -46.45105 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.69201 -11.22193 -8.36458 -0.00000 -0.00000 0.42392 ------------------------------------------------------------------------------------- Total -5.19331 -5.81334 -3.63067 0.00000 0.00000 0.00472 in kB -2.15891 -2.41666 -1.50931 0.00000 0.00000 0.00196 external pressure = -2.03 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.608E+02 0.708E-11 0.133E+04 0.602E+02 -.354E-13 -.133E+04 0.599E+00 0.000E+00 -.135E+01 -.145E-03 0.444E-12 0.490E-02 -.497E+02 -.531E-12 0.872E+03 0.492E+02 -.143E-12 -.868E+03 0.491E+00 0.000E+00 -.320E+01 0.140E-02 0.113E-11 0.132E-02 0.875E+02 -.650E+02 0.672E+03 -.877E+02 0.646E+02 -.670E+03 0.122E+00 0.375E+00 -.243E+01 0.276E-02 0.238E-03 0.108E-02 0.875E+02 0.650E+02 0.672E+03 -.877E+02 -.646E+02 -.670E+03 0.122E+00 -.375E+00 -.243E+01 0.276E-02 -.238E-03 0.108E-02 -.849E+02 -.857E-12 0.773E+03 0.845E+02 0.933E-13 -.772E+03 0.349E+00 0.000E+00 -.610E+00 -.134E-02 -.524E-12 0.133E-02 -.596E+02 -.115E-11 0.135E+04 0.583E+02 0.515E-13 -.134E+04 0.129E+01 0.000E+00 -.253E+01 0.923E-03 0.409E-12 0.291E-03 -.544E+01 -.458E+02 0.135E+04 0.658E+01 0.463E+02 -.135E+04 -.104E+01 -.418E+00 -.307E+01 -.124E-02 -.116E-02 0.135E-02 -.544E+01 0.458E+02 0.135E+04 0.658E+01 -.463E+02 -.135E+04 -.104E+01 0.418E+00 -.307E+01 -.124E-02 0.116E-02 0.135E-02 -.529E+01 0.212E+02 0.231E+03 0.498E+01 -.205E+02 -.230E+03 0.319E+00 -.635E+00 -.108E+01 -.270E-03 -.529E-04 0.503E-03 -.529E+01 -.212E+02 0.231E+03 0.498E+01 0.205E+02 -.230E+03 0.319E+00 0.635E+00 -.108E+01 -.270E-03 0.529E-04 0.503E-03 -.136E+02 0.648E+01 -.130E+03 0.136E+02 -.587E+01 0.131E+03 0.646E-01 -.599E+00 -.193E+01 -.337E-03 0.177E-05 -.772E-04 -.136E+02 -.648E+01 -.130E+03 0.136E+02 0.587E+01 0.131E+03 0.646E-01 0.599E+00 -.193E+01 -.337E-03 -.177E-05 -.772E-04 0.108E+02 -.114E-12 -.153E+03 -.112E+02 -.181E-12 0.154E+03 0.290E+00 0.000E+00 -.150E+01 -.461E-03 -.236E-12 -.915E-03 0.509E+01 -.148E-12 -.136E+03 -.480E+01 -.125E-12 0.138E+03 -.292E+00 0.000E+00 -.125E+01 -.450E-03 -.105E-12 0.218E-03 -.597E+00 0.185E+02 -.152E+03 0.316E+00 -.184E+02 0.154E+03 0.267E+00 -.627E-01 -.188E+01 0.688E-03 0.482E-03 -.383E-03 -.597E+00 -.185E+02 -.152E+03 0.316E+00 0.184E+02 0.154E+03 0.267E+00 0.627E-01 -.188E+01 0.688E-03 -.482E-03 -.383E-03 0.545E+01 0.272E+02 0.784E+02 -.569E+01 -.292E+02 -.744E+02 0.266E+00 0.200E+01 -.413E+01 -.221E-02 0.983E-03 -.129E-02 0.545E+01 -.272E+02 0.784E+02 -.569E+01 0.292E+02 -.744E+02 0.266E+00 -.200E+01 -.413E+01 -.221E-02 -.983E-03 -.129E-02 -.267E+01 0.123E+02 0.108E+03 0.397E+01 -.129E+02 -.107E+03 -.129E+01 0.616E+00 -.559E+00 0.678E-04 0.211E-02 0.123E-02 -.267E+01 -.123E+02 0.108E+03 0.397E+01 0.129E+02 -.107E+03 -.129E+01 -.616E+00 -.559E+00 0.678E-04 -.211E-02 0.123E-02 0.218E+02 0.433E+02 -.860E+03 -.201E+02 -.438E+02 0.867E+03 -.172E+01 0.499E+00 -.683E+01 -.556E-03 -.202E-02 -.368E-02 0.218E+02 -.433E+02 -.860E+03 -.201E+02 0.438E+02 0.867E+03 -.172E+01 -.499E+00 -.683E+01 -.556E-03 0.202E-02 -.368E-02 -.707E+01 0.155E+02 -.846E+03 0.787E+01 -.141E+02 0.854E+03 -.837E+00 -.134E+01 -.769E+01 -.138E-02 0.244E-03 0.273E-02 -.707E+01 -.155E+02 -.846E+03 0.787E+01 0.141E+02 0.854E+03 -.837E+00 0.134E+01 -.769E+01 -.138E-02 -.244E-03 0.273E-02 0.127E+02 0.295E-11 0.865E+03 -.126E+02 -.479E-13 -.865E+03 -.172E+00 0.000E+00 0.110E+00 -.221E-02 0.464E-12 0.483E-02 -.662E+02 0.540E-11 0.287E+03 0.663E+02 -.180E-12 -.286E+03 -.159E+00 0.000E+00 -.789E+00 -.266E-03 0.969E-12 0.950E-03 -.482E+02 -.545E+02 0.622E+03 0.486E+02 0.548E+02 -.621E+03 -.331E+00 -.241E+00 -.689E+00 0.195E-02 0.141E-03 0.750E-03 -.482E+02 0.545E+02 0.622E+03 0.486E+02 -.548E+02 -.621E+03 -.331E+00 0.241E+00 -.689E+00 0.195E-02 -.141E-03 0.750E-03 0.130E+02 0.660E-12 0.100E+04 -.125E+02 0.275E-13 -.100E+04 -.604E+00 0.000E+00 0.559E+00 -.729E-03 0.503E-12 0.153E-02 0.276E+02 -.654E-11 0.110E+04 -.281E+02 0.147E-13 -.110E+04 0.554E+00 0.000E+00 0.622E+00 0.687E-03 0.168E-11 -.118E-03 0.481E+02 -.340E+02 0.110E+04 -.486E+02 0.344E+02 -.110E+04 0.520E+00 -.393E+00 0.103E+01 0.712E-03 -.386E-02 0.424E-02 0.481E+02 0.340E+02 0.110E+04 -.486E+02 -.344E+02 -.110E+04 0.520E+00 0.393E+00 0.103E+01 0.712E-03 0.386E-02 0.424E-02 -.141E+03 -.141E+03 -.143E+03 0.167E+03 0.170E+03 0.161E+03 -.258E+02 -.288E+02 -.183E+02 -.241E-02 0.944E-02 -.287E-03 -.141E+03 0.141E+03 -.143E+03 0.167E+03 -.170E+03 0.161E+03 -.258E+02 0.288E+02 -.183E+02 -.241E-02 -.944E-02 -.287E-03 -.128E+03 0.246E+03 -.290E+02 0.155E+03 -.282E+03 0.348E+02 -.270E+02 0.359E+02 -.584E+01 -.482E-02 0.339E-03 -.363E-02 -.128E+03 -.246E+03 -.290E+02 0.155E+03 0.282E+03 0.348E+02 -.270E+02 -.359E+02 -.584E+01 -.482E-02 -.339E-03 -.363E-02 0.235E+03 0.628E+02 -.131E+03 -.278E+03 -.694E+02 0.147E+03 0.426E+02 0.657E+01 -.160E+02 -.454E-02 0.438E-02 -.227E-03 0.235E+03 -.628E+02 -.131E+03 -.278E+03 0.694E+02 0.147E+03 0.426E+02 -.657E+01 -.160E+02 -.454E-02 -.438E-02 -.227E-03 -.899E+02 -.199E+03 -.859E+02 0.104E+03 0.237E+03 0.975E+02 -.141E+02 -.381E+02 -.117E+02 -.389E-02 -.154E-03 -.328E-02 -.899E+02 0.199E+03 -.859E+02 0.104E+03 -.237E+03 0.975E+02 -.141E+02 0.381E+02 -.117E+02 -.389E-02 0.154E-03 -.328E-02 -.602E+02 0.216E+03 -.633E+02 0.678E+02 -.256E+03 0.749E+02 -.763E+01 0.400E+02 -.116E+02 0.648E-02 0.289E-02 0.275E-02 -.602E+02 -.216E+03 -.633E+02 0.678E+02 0.256E+03 0.749E+02 -.763E+01 -.400E+02 -.116E+02 0.648E-02 -.289E-02 0.275E-02 0.202E+03 -.353E+02 0.111E+02 -.240E+03 0.470E+02 -.406E+01 0.375E+02 -.117E+02 -.704E+01 -.626E-02 -.347E-02 0.541E-02 0.202E+03 0.353E+02 0.111E+02 -.240E+03 -.470E+02 -.406E+01 0.375E+02 0.117E+02 -.704E+01 -.626E-02 0.347E-02 0.541E-02 0.155E+02 -.195E+02 0.611E+03 -.208E+02 0.300E+02 -.644E+03 0.530E+01 -.105E+02 0.329E+02 -.153E-02 0.151E-02 0.231E-02 0.155E+02 0.195E+02 0.611E+03 -.208E+02 -.300E+02 -.644E+03 0.530E+01 0.105E+02 0.329E+02 -.153E-02 -.151E-02 0.231E-02 -.678E+02 0.178E+02 0.653E+03 0.756E+02 -.168E+02 -.695E+03 -.781E+01 -.104E+01 0.413E+02 0.115E-02 0.491E-03 0.138E-02 -.678E+02 -.178E+02 0.653E+03 0.756E+02 0.168E+02 -.695E+03 -.781E+01 0.104E+01 0.413E+02 0.115E-02 -.491E-03 0.138E-02 0.130E+03 0.261E-11 -.167E+03 -.939E+02 -.382E-12 0.182E+03 -.362E+02 0.000E+00 -.159E+02 0.163E-02 0.284E-13 -.697E-02 -.373E+02 0.443E+02 0.627E+03 0.595E+02 -.268E+02 -.633E+03 -.222E+02 -.176E+02 0.561E+01 -.860E-03 0.113E-01 0.966E-02 -.373E+02 -.443E+02 0.627E+03 0.595E+02 0.268E+02 -.633E+03 -.222E+02 0.176E+02 0.561E+01 -.860E-03 -.113E-01 0.966E-02 -.187E+03 -.112E+03 -.222E+03 0.209E+03 0.110E+03 0.259E+03 -.221E+02 0.248E+01 -.368E+02 -.421E-03 -.611E-02 -.391E-03 -.187E+03 0.112E+03 -.222E+03 0.209E+03 -.110E+03 0.259E+03 -.221E+02 -.248E+01 -.368E+02 -.421E-03 0.611E-02 -.391E-03 -.223E+02 0.156E+03 -.304E+03 -.615E+01 -.148E+03 0.330E+03 0.284E+02 -.796E+01 -.255E+02 -.591E-02 0.744E-02 -.432E-02 -.223E+02 -.156E+03 -.304E+03 -.615E+01 0.148E+03 0.330E+03 0.284E+02 0.796E+01 -.255E+02 -.591E-02 -.744E-02 -.432E-02 0.485E+02 0.670E+02 0.541E+03 -.584E+02 -.422E+02 -.557E+03 0.993E+01 -.249E+02 0.160E+02 -.424E-02 -.158E-03 -.107E-02 0.485E+02 -.670E+02 0.541E+03 -.584E+02 0.422E+02 -.557E+03 0.993E+01 0.249E+02 0.160E+02 -.424E-02 0.158E-03 -.107E-02 0.730E+02 -.250E+03 -.647E+03 -.833E+02 0.284E+03 0.635E+03 0.103E+02 -.346E+02 0.118E+02 -.393E-02 0.145E-02 0.608E-02 0.730E+02 0.250E+03 -.647E+03 -.833E+02 -.284E+03 0.635E+03 0.103E+02 0.346E+02 0.118E+02 -.393E-02 -.145E-02 0.608E-02 0.133E+03 0.287E+03 -.749E+03 -.149E+03 -.321E+03 0.743E+03 0.161E+02 0.335E+02 0.632E+01 -.341E-02 -.394E-02 -.214E-02 0.133E+03 -.287E+03 -.749E+03 -.149E+03 0.321E+03 0.743E+03 0.161E+02 -.335E+02 0.632E+01 -.341E-02 0.394E-02 -.214E-02 -.262E+03 0.212E+02 -.653E+03 0.298E+03 -.161E+02 0.639E+03 -.361E+02 -.508E+01 0.136E+02 0.183E-02 0.498E-03 -.432E-02 -.262E+03 -.212E+02 -.653E+03 0.298E+03 0.161E+02 0.639E+03 -.361E+02 0.508E+01 0.136E+02 0.183E-02 -.498E-03 -.432E-02 0.184E+03 -.197E+03 -.724E+03 -.205E+03 0.225E+03 0.715E+03 0.209E+02 -.278E+02 0.827E+01 -.236E-02 -.163E-02 -.418E-02 0.184E+03 0.197E+03 -.724E+03 -.205E+03 -.225E+03 0.715E+03 0.209E+02 0.278E+02 0.827E+01 -.236E-02 0.163E-02 -.418E-02 0.133E+03 0.221E+03 -.661E+03 -.150E+03 -.247E+03 0.650E+03 0.170E+02 0.265E+02 0.110E+02 -.391E-02 0.138E-02 0.982E-03 0.133E+03 -.221E+03 -.661E+03 -.150E+03 0.247E+03 0.650E+03 0.170E+02 -.265E+02 0.110E+02 -.391E-02 -.138E-02 0.982E-03 -.280E+03 0.544E+02 -.748E+03 0.320E+03 -.619E+02 0.743E+03 -.400E+02 0.746E+01 0.512E+01 -.746E-03 -.884E-03 0.560E-03 -.280E+03 -.544E+02 -.748E+03 0.320E+03 0.619E+02 0.743E+03 -.400E+02 -.746E+01 0.512E+01 -.746E-03 0.884E-03 0.560E-03 -.400E+00 0.480E+02 -.125E+04 0.502E+01 -.468E+02 0.131E+04 -.464E+01 -.121E+01 -.531E+02 0.877E-03 -.552E-02 -.879E-02 -.400E+00 -.480E+02 -.125E+04 0.502E+01 0.468E+02 0.131E+04 -.464E+01 0.121E+01 -.531E+02 0.877E-03 0.552E-02 -.879E-02 0.331E+02 0.202E+02 -.125E+04 -.404E+02 -.210E+02 0.130E+04 0.727E+01 0.869E+00 -.536E+02 0.661E-03 -.302E-02 0.581E-02 0.331E+02 -.202E+02 -.125E+04 -.404E+02 0.210E+02 0.130E+04 0.727E+01 -.869E+00 -.536E+02 0.661E-03 0.302E-02 0.581E-02 -.129E+03 0.284E-11 -.597E+03 0.974E+02 -.631E-12 0.578E+03 0.312E+02 0.000E+00 0.184E+02 0.227E-02 -.897E-12 0.971E-02 0.139E+03 -.163E-11 -.260E+03 -.103E+03 0.683E-13 0.269E+03 -.355E+02 0.000E+00 -.863E+01 0.131E-02 0.715E-13 -.212E-03 -.144E+03 -.780E-13 -.570E+03 0.114E+03 -.686E-12 0.559E+03 0.306E+02 0.000E+00 0.107E+02 0.403E-02 -.174E-11 -.627E-02 -.194E+01 -.655E+02 0.901E+03 -.627E+01 0.979E+02 -.907E+03 0.821E+01 -.324E+02 0.573E+01 -.126E-02 0.207E-02 -.106E-02 -.194E+01 0.655E+02 0.901E+03 -.627E+01 -.979E+02 -.907E+03 0.821E+01 0.324E+02 0.573E+01 -.126E-02 -.207E-02 -.106E-02 0.124E+03 -.128E+03 -.571E+03 -.123E+03 0.127E+03 0.533E+03 -.714E+00 0.904E+00 0.383E+02 -.437E-03 0.586E-02 0.367E-02 0.124E+03 0.128E+03 -.571E+03 -.123E+03 -.127E+03 0.533E+03 -.714E+00 -.904E+00 0.383E+02 -.437E-03 -.586E-02 0.367E-02 0.101E+03 0.167E+03 -.541E+03 -.109E+03 -.169E+03 0.505E+03 0.737E+01 0.127E+01 0.355E+02 -.351E-02 0.827E-03 -.547E-02 0.101E+03 -.167E+03 -.541E+03 -.109E+03 0.169E+03 0.505E+03 0.737E+01 -.127E+01 0.355E+02 -.351E-02 -.827E-03 -.547E-02 0.140E+02 0.498E+01 0.865E+03 0.707E+01 0.475E+01 -.841E+03 -.211E+02 -.971E+01 -.237E+02 0.233E-02 -.115E-02 -.539E-03 0.140E+02 -.498E+01 0.865E+03 0.707E+01 -.475E+01 -.841E+03 -.211E+02 0.971E+01 -.237E+02 0.233E-02 0.115E-02 -.539E-03 0.619E+02 0.157E-11 0.276E+03 -.389E+02 0.915E-13 -.244E+03 -.230E+02 0.000E+00 -.322E+02 0.194E-02 -.255E-12 -.331E-03 -.134E+03 0.970E-12 -.944E+03 0.138E+03 -.327E-11 0.904E+03 -.382E+01 0.000E+00 0.399E+02 0.224E-01 0.135E-12 0.509E-03 0.411E+02 -.717E-13 0.882E+02 -.428E+02 -.482E-13 -.965E+02 0.175E+01 0.000E+00 0.831E+01 -.394E-04 0.885E-13 -.198E-03 0.905E+02 -.320E-12 -.905E+02 -.977E+02 -.966E-13 0.951E+02 0.715E+01 0.000E+00 -.457E+01 -.278E-03 0.118E-12 -.400E-03 0.536E+02 0.991E+01 0.150E+03 -.594E+02 -.101E+02 -.153E+03 0.580E+01 0.163E+00 0.379E+01 -.146E-03 0.765E-03 0.619E-03 0.536E+02 -.991E+01 0.150E+03 -.594E+02 0.101E+02 -.153E+03 0.580E+01 -.163E+00 0.379E+01 -.146E-03 -.765E-03 0.619E-03 -.133E+01 0.532E+02 0.306E+02 0.115E+01 -.585E+02 -.254E+02 0.163E+00 0.526E+01 -.520E+01 0.423E-04 0.753E-03 0.678E-03 -.133E+01 -.532E+02 0.306E+02 0.115E+01 0.585E+02 -.254E+02 0.163E+00 -.526E+01 -.520E+01 0.423E-04 -.753E-03 0.678E-03 -.426E+02 -.722E+01 0.730E+02 0.454E+02 0.562E+01 -.806E+02 -.283E+01 0.164E+01 0.755E+01 0.870E-04 -.276E-03 0.571E-04 -.426E+02 0.722E+01 0.730E+02 0.454E+02 -.562E+01 -.806E+02 -.283E+01 -.164E+01 0.755E+01 0.870E-04 0.276E-03 0.571E-04 0.202E+02 -.443E+02 -.177E+02 -.272E+02 0.476E+02 0.172E+02 0.706E+01 -.336E+01 0.558E+00 -.284E-03 -.222E-03 -.172E-04 0.202E+02 0.443E+02 -.177E+02 -.272E+02 -.476E+02 0.172E+02 0.706E+01 0.336E+01 0.558E+00 -.284E-03 0.222E-03 -.172E-04 -.646E+02 0.270E+02 -.652E+02 0.724E+02 -.260E+02 0.670E+02 -.784E+01 -.105E+01 -.177E+01 0.195E-03 0.506E-03 -.318E-03 -.646E+02 -.270E+02 -.652E+02 0.724E+02 0.260E+02 0.670E+02 -.784E+01 0.105E+01 -.177E+01 0.195E-03 -.506E-03 -.318E-03 -.417E+01 0.520E+02 0.524E+02 0.337E+01 -.560E+02 -.597E+02 0.846E+00 0.389E+01 0.727E+01 -.262E-03 0.544E-03 -.297E-03 -.417E+01 -.520E+02 0.524E+02 0.337E+01 0.560E+02 -.597E+02 0.846E+00 -.389E+01 0.727E+01 -.262E-03 -.544E-03 -.297E-03 0.898E+01 0.885E+02 0.979E+02 -.907E+01 -.964E+02 -.992E+02 0.111E+00 0.787E+01 0.133E+01 -.332E-03 0.544E-04 0.168E-03 0.898E+01 -.885E+02 0.979E+02 -.907E+01 0.964E+02 -.992E+02 0.111E+00 -.787E+01 0.133E+01 -.332E-03 -.544E-04 0.168E-03 -.150E+02 0.280E+01 0.137E+02 0.185E+02 -.163E+01 -.768E+01 -.348E+01 -.119E+01 -.601E+01 -.401E-03 -.140E-03 0.149E-03 -.150E+02 -.280E+01 0.137E+02 0.185E+02 0.163E+01 -.768E+01 -.348E+01 0.119E+01 -.601E+01 -.401E-03 0.140E-03 0.149E-03 -.349E+02 -.276E-12 -.219E+03 0.358E+02 -.131E-12 0.228E+03 -.755E+00 0.000E+00 -.849E+01 0.114E-04 -.103E-12 0.573E-03 -.944E+02 -.459E-12 -.569E+02 0.102E+03 -.113E-12 0.535E+02 -.777E+01 0.000E+00 0.353E+01 0.466E-03 0.222E-13 0.639E-03 0.440E+02 0.354E-13 0.532E+02 -.468E+02 0.207E-13 -.608E+02 0.273E+01 0.000E+00 0.764E+01 0.230E-03 0.495E-14 -.415E-04 -.391E+02 -.458E-12 -.180E+03 0.401E+02 -.306E-12 0.187E+03 -.955E+00 0.000E+00 -.701E+01 0.929E-03 -.158E-12 -.200E-03 0.935E+02 -.251E-12 -.115E+03 -.100E+03 0.120E-13 0.120E+03 0.668E+01 0.000E+00 -.521E+01 0.119E-03 0.117E-12 -.102E-03 -.105E+03 0.234E-12 -.533E+02 0.113E+03 -.153E-13 0.497E+02 -.767E+01 0.000E+00 0.367E+01 0.163E-03 -.249E-12 -.144E-03 -.507E+02 0.219E+02 0.966E+02 0.558E+02 -.243E+02 -.928E+02 -.509E+01 0.235E+01 -.381E+01 -.131E-03 0.166E-03 -.134E-04 -.507E+02 -.219E+02 0.966E+02 0.558E+02 0.243E+02 -.928E+02 -.509E+01 -.235E+01 -.381E+01 -.131E-03 -.166E-03 -.134E-04 0.198E+02 0.490E+02 0.193E+03 -.219E+02 -.552E+02 -.197E+03 0.210E+01 0.611E+01 0.399E+01 -.360E-04 0.196E-03 0.410E-04 0.198E+02 -.490E+02 0.193E+03 -.219E+02 0.552E+02 -.197E+03 0.210E+01 -.611E+01 0.399E+01 -.360E-04 -.196E-03 0.410E-04 0.630E+02 -.189E+02 -.166E+03 -.696E+02 0.171E+02 0.170E+03 0.667E+01 0.185E+01 -.439E+01 0.104E-03 0.548E-03 0.230E-03 0.630E+02 0.189E+02 -.166E+03 -.696E+02 -.171E+02 0.170E+03 0.667E+01 -.185E+01 -.439E+01 0.104E-03 -.548E-03 0.230E-03 -.944E+01 -.460E+02 -.162E+03 0.152E+02 0.494E+02 0.166E+03 -.575E+01 -.337E+01 -.383E+01 -.123E-03 0.198E-03 -.175E-03 -.944E+01 0.460E+02 -.162E+03 0.152E+02 -.494E+02 0.166E+03 -.575E+01 0.337E+01 -.383E+01 -.123E-03 -.198E-03 -.175E-03 0.447E+02 0.159E+02 -.189E+03 -.493E+02 -.132E+02 0.195E+03 0.460E+01 -.266E+01 -.621E+01 -.254E-03 0.113E-04 -.636E-03 0.447E+02 -.159E+02 -.189E+03 -.493E+02 0.132E+02 0.195E+03 0.460E+01 0.266E+01 -.621E+01 -.254E-03 -.113E-04 -.636E-03 -.116E+02 0.500E+02 -.134E+03 0.172E+02 -.532E+02 0.136E+03 -.560E+01 0.316E+01 -.223E+01 -.235E-03 0.111E-03 -.248E-03 -.116E+02 -.500E+02 -.134E+03 0.172E+02 0.532E+02 0.136E+03 -.560E+01 -.316E+01 -.223E+01 -.235E-03 -.111E-03 -.248E-03 0.177E+02 0.693E+02 0.167E+03 -.190E+02 -.769E+02 -.169E+03 0.128E+01 0.755E+01 0.166E+01 0.213E-03 0.199E-03 0.208E-03 0.177E+02 -.693E+02 0.167E+03 -.190E+02 0.769E+02 -.169E+03 0.128E+01 -.755E+01 0.166E+01 0.213E-03 -.199E-03 0.208E-03 0.457E+02 -.371E+02 0.198E+03 -.502E+02 0.420E+02 -.202E+03 0.441E+01 -.488E+01 0.435E+01 0.274E-03 -.208E-03 0.284E-03 0.457E+02 0.371E+02 0.198E+03 -.502E+02 -.420E+02 -.202E+03 0.441E+01 0.488E+01 0.435E+01 0.274E-03 0.208E-03 0.284E-03 -.169E+02 -.257E-12 0.146E+03 0.197E+02 0.977E-14 -.153E+03 -.277E+01 0.000E+00 0.678E+01 0.213E-03 -.115E-12 0.254E-03 0.635E+02 0.149E-12 -.207E+03 -.709E+02 -.112E-11 0.211E+03 0.747E+01 0.000E+00 -.401E+01 0.123E-02 0.807E-13 0.400E-03 0.849E+02 -.361E-12 0.524E+02 -.931E+02 0.120E-13 -.530E+02 0.821E+01 0.000E+00 0.568E+00 0.405E-03 -.203E-13 -.340E-04 -.814E+02 -.243E-12 -.208E+03 0.878E+02 -.184E-12 0.214E+03 -.642E+01 0.000E+00 -.557E+01 0.119E-02 0.832E-13 -.962E-03 ----------------------------------------------------------------------------------------------- 0.660E+02 0.555E-10 0.130E+03 0.384E-12 0.459E-12 -.327E-11 -.660E+02 0.000E+00 -.130E+03 -.489E-01 -.193E-10 0.227E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.93982 8.02780 1.57105 0.006082 0.000000 -0.014509 4.45636 8.02780 4.09079 -0.002963 0.000000 -0.004870 5.59066 13.19591 4.55721 -0.002895 0.000490 -0.000049 5.59066 2.85969 4.55721 -0.002895 -0.000490 -0.000049 0.02803 0.00000 4.20585 0.000550 0.000000 0.000143 3.41897 0.00000 1.34068 -0.004764 0.000000 0.002080 2.87442 4.95449 2.18356 0.001264 -0.002043 -0.000002 2.87442 11.10111 2.18356 0.001264 0.002043 -0.000002 8.87878 12.18140 3.26235 -0.000316 0.010160 0.009838 8.87878 3.87420 3.26235 -0.000316 -0.010160 0.009838 1.39563 12.18780 7.97623 0.001600 0.003229 0.000088 1.39563 3.86780 7.97623 0.001600 -0.003229 0.000088 8.39639 0.00000 8.23592 -0.008907 0.000000 -0.005169 3.46440 8.02780 7.98255 0.003207 0.000000 -0.001538 6.15825 11.80435 8.21302 -0.001651 0.005037 -0.007790 6.15825 4.25125 8.21302 -0.001651 -0.005037 -0.007790 8.52786 13.35498 6.15766 0.013465 0.005014 -0.011732 8.52786 2.70062 6.15766 0.013465 -0.005014 -0.011732 3.78820 10.75448 5.94610 0.000177 -0.005869 -0.007172 3.78820 5.30112 5.94610 0.000177 0.005869 -0.007172 8.52519 13.27969 9.90153 0.006526 0.015729 -0.005742 8.52519 2.77591 9.90153 0.006526 -0.015729 -0.005742 3.56368 10.76215 9.81701 -0.001728 -0.017958 0.010236 3.56368 5.29345 9.81701 -0.001728 0.017958 0.010236 1.37845 8.02780 2.79349 -0.002938 0.000000 -0.012005 7.54602 8.02780 4.89835 0.004383 0.000000 -0.000919 2.77002 14.11993 3.69256 0.000535 -0.000718 0.001042 2.77002 1.93567 3.69256 0.000535 0.000718 0.001042 6.45459 0.00000 1.99300 0.001484 0.000000 -0.001534 0.41609 0.00000 1.02419 -0.003242 0.000000 0.002407 5.69509 5.70476 1.17835 -0.004116 0.005144 -0.003195 5.69509 10.35084 1.17835 -0.004116 -0.005144 -0.003195 4.74935 11.66868 6.60046 -0.005825 -0.001871 -0.011607 4.74935 4.38692 6.60046 -0.005825 0.001871 -0.011607 9.49014 12.27980 6.44373 -0.011597 0.011048 -0.007831 9.49014 3.77580 6.44373 -0.011597 -0.011048 -0.007831 7.18609 13.05769 6.66114 0.005486 -0.007662 0.008790 7.18609 2.99791 6.66114 0.005486 0.007662 0.008790 9.03192 14.68087 6.61320 0.008210 -0.000143 0.002682 9.03192 1.37473 6.61320 0.008210 0.000143 0.002682 3.97173 9.36174 6.40939 0.005383 -0.030134 0.008686 3.97173 6.69386 6.40939 0.005383 0.030134 0.008686 2.37850 11.21860 6.19602 -0.025596 0.029360 0.025770 2.37850 4.83700 6.19602 -0.025596 -0.029360 0.025770 8.41812 13.48537 4.62977 0.008969 -0.018490 -0.007677 8.41812 2.57023 4.62977 0.008969 0.018490 -0.007677 4.03396 10.78057 4.46630 0.022149 0.002907 -0.007881 4.03396 5.27503 4.46630 0.022149 -0.002907 -0.007881 1.50112 8.02780 7.11371 -0.002447 0.000000 -0.002452 7.79922 10.49998 3.20830 0.029928 0.014167 -0.006202 7.79922 5.55562 3.20830 0.029928 -0.014167 -0.006202 2.08943 14.02418 7.10532 -0.000028 -0.000291 0.002207 2.08943 2.03142 7.10532 -0.000028 0.000291 0.002207 7.29289 10.13731 7.49656 0.001109 -0.002423 0.017423 7.29289 5.91829 7.49656 0.001109 0.002423 0.017423 0.80588 10.99481 4.00916 -0.018277 0.007771 -0.024028 0.80588 5.06079 4.00916 -0.018277 -0.007771 -0.024028 2.96889 11.99377 9.16590 -0.008909 0.003899 0.000881 2.96889 4.06183 9.16590 -0.008909 -0.003899 0.000881 7.74890 12.06718 9.42938 0.004685 -0.008453 0.023815 7.74890 3.98842 9.42938 0.004685 0.008453 0.023815 0.24408 13.24347 9.20330 -0.001336 0.001222 0.011214 0.24408 2.81213 9.20330 -0.001336 -0.001222 0.011214 7.77349 14.50489 9.38193 0.000873 0.018570 -0.002962 7.77349 1.55071 9.38193 0.000873 -0.018570 -0.002962 2.84776 9.56823 9.15301 0.001203 0.003947 -0.004161 2.84776 6.48737 9.15301 0.001203 -0.003947 -0.004161 4.99847 10.71111 9.41834 0.004132 -0.001421 0.007911 4.99847 5.34449 9.41834 0.004132 0.001421 0.007911 8.64932 13.32229 11.33583 -0.008982 -0.014296 -0.025850 8.64932 2.73331 11.33583 -0.008982 0.014296 -0.025850 3.36830 10.73901 11.24017 -0.001247 0.005505 -0.006355 3.36830 5.31659 11.24017 -0.001247 -0.005505 -0.006355 5.35485 8.02780 8.71573 0.017179 0.000000 -0.014870 6.51806 0.00000 7.33404 -0.007257 0.000000 -0.001203 0.74715 0.00000 8.81686 -0.007593 0.000000 -0.006831 0.59327 2.95746 2.00658 -0.017435 0.015651 -0.003849 0.59327 13.09814 2.00658 -0.017435 -0.015651 -0.003849 5.28529 13.63570 8.73026 0.001455 -0.006436 -0.001260 5.28529 2.41990 8.73026 0.001455 0.006436 -0.001260 0.41934 10.38734 8.61737 0.002029 0.001615 0.003927 0.41934 5.66826 8.61737 0.002029 -0.001615 0.003927 7.29592 3.11127 2.06169 -0.003664 0.002159 0.001774 7.29592 12.94433 2.06169 -0.003664 -0.002159 0.001774 5.34552 0.00000 4.81240 -0.009819 0.000000 0.008586 0.98023 0.00000 11.40011 -0.026873 0.000000 0.014866 1.27866 8.02780 6.17077 -0.005870 0.000000 0.000370 0.66832 8.02780 7.61429 -0.009952 0.000000 0.009676 6.95213 10.45890 2.66135 -0.024814 -0.000011 -0.016512 6.95213 5.59670 2.66135 -0.024814 0.000011 -0.016512 7.76129 9.78151 3.89984 0.000235 -0.014573 0.013548 7.76129 6.27409 3.89984 0.000235 0.014573 0.013548 2.40107 13.83794 6.19769 -0.002231 -0.001919 -0.003570 2.40107 2.21766 6.19769 -0.002231 0.001919 -0.003570 1.19900 14.44333 6.99876 0.000076 0.009241 0.003269 1.19900 1.61227 6.99876 0.000076 -0.009241 0.003269 8.25232 10.25267 7.68422 0.017690 0.001347 0.000459 8.25232 5.80293 7.68422 0.017690 -0.001347 0.000459 7.21657 9.68469 6.63656 0.015585 -0.008457 -0.014718 7.21657 6.37091 6.63656 0.015585 0.008457 -0.014718 0.79797 10.02200 3.85458 0.002157 -0.009151 -0.000818 0.79797 6.03360 3.85458 0.002157 0.009151 -0.000818 1.31540 11.14432 4.87155 0.017326 0.006659 0.023377 1.31540 4.91128 4.87155 0.017326 -0.006659 0.023377 5.46224 8.02780 9.68110 0.008459 0.000000 -0.010253 6.24349 8.02780 8.32889 -0.023732 0.000000 0.006709 6.17263 0.00000 6.41677 -0.000027 0.000000 -0.004318 0.89977 0.00000 9.81289 0.013082 0.000000 0.019257 5.74057 0.00000 7.91664 -0.002081 0.000000 0.003789 1.62276 0.00000 8.40338 -0.003760 0.000000 0.002319 1.35196 2.59926 2.57515 0.012475 -0.008790 0.008540 1.35196 13.45634 2.57515 0.012475 0.008790 0.008540 0.32143 2.14613 1.49440 -0.002640 -0.004713 -0.004769 0.32143 13.90947 1.49440 -0.002640 0.004713 -0.004769 4.50514 13.42422 9.28606 0.005821 0.001825 -0.001817 4.50514 2.63138 9.28606 0.005821 -0.001825 -0.001817 6.01201 14.06702 9.25461 -0.012169 -0.006210 -0.000965 6.01201 1.98858 9.25461 -0.012169 0.006210 -0.000965 9.48683 10.69979 9.38013 0.009077 0.001230 0.007256 9.48683 5.35581 9.38013 0.009077 -0.001230 0.007256 1.25411 9.92577 8.97002 0.000169 -0.002595 0.000842 1.25411 6.12983 8.97002 0.000169 0.002595 0.000842 7.11832 2.16373 1.83657 -0.000698 0.002712 0.000681 7.11832 13.89187 1.83657 -0.000698 -0.002712 0.000681 6.73418 3.70523 1.50718 -0.000917 0.000038 0.003447 6.73418 12.35037 1.50718 -0.000917 -0.000038 0.003447 5.69878 0.00000 3.87759 0.000924 0.000000 0.001845 0.13787 0.00000 11.88525 -0.002652 0.000000 -0.011235 4.37171 0.00000 4.72334 0.005617 0.000000 0.004985 1.69662 0.00000 12.05189 -0.021527 0.000000 -0.003701 ----------------------------------------------------------------------------------- total drift: -0.016623 0.000000 0.005342 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4692945142 eV energy without entropy= -680.4692945142 energy(sigma->0) = -680.46929451 d Force = 0.8999958E-04[ 0.894E-04, 0.906E-04] d Energy = 0.1040524E-03-0.141E-04 d Force = 0.1121758E+01[ 0.112E+01, 0.112E+01] d Ewald = 0.1121758E+01-0.166E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.8270683E-05 (-0.9322355E-02) number of electron 560.0000006 magnetization augmentation part 34.9613877 magnetization free energy = -0.670937200758E+03 energy without entropy= -0.670937200758E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1793131E-03 (-0.2015409E-03) number of electron 560.0000006 magnetization augmentation part 34.9614017 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9908 0.9908 free energy = -0.670937380071E+03 energy without entropy= -0.670937380071E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.8403891E-05 (-0.4521879E-05) number of electron 560.0000006 magnetization augmentation part 34.9614017 magnetization free energy = -0.670937371667E+03 energy without entropy= -0.670937371667E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1016 2 -39.8135 3 -39.5844 4 -39.5844 5 -39.9220 6 -40.5838 7 -40.4974 8 -40.4974 9 -44.2148 10 -44.2148 11 -42.3989 12 -42.3989 13 -42.3467 14 -42.3777 15 -42.3140 16 -42.3140 17 -99.0787 18 -99.0787 19 -98.7350 20 -98.7350 21 -97.1146 22 -97.1146 23 -97.2079 24 -97.2079 25 -98.1806 26 -98.3724 27 -98.1882 28 -98.1882 29 -98.1013 30 -97.5056 31 -98.1327 32 -98.1327 33 -78.2777 34 -78.2777 35 -78.5307 36 -78.5307 37 -78.5246 38 -78.5246 39 -78.6898 40 -78.6898 41 -78.2810 42 -78.2810 43 -78.4186 44 -78.4186 45 -78.9737 46 -78.9737 47 -78.2628 48 -78.2628 49 -79.3925 50 -80.3105 51 -80.3105 52 -78.9193 53 -78.9193 54 -79.0311 55 -79.0311 56 -79.9922 57 -79.9922 58 -77.0166 59 -77.0166 60 -76.8971 61 -76.8971 62 -76.8372 63 -76.8372 64 -77.0007 65 -77.0007 66 -77.1904 67 -77.1904 68 -76.9251 69 -76.9251 70 -76.1966 71 -76.1966 72 -76.2778 73 -76.2778 74 -78.5376 75 -78.6450 76 -77.9899 77 -80.2129 78 -80.2129 79 -78.1478 80 -78.1478 81 -78.5317 82 -78.5317 83 -80.3611 84 -80.3611 85 -79.5641 86 -77.9417 87 -43.4511 88 -43.2247 89 -43.3332 90 -43.3332 91 -43.5559 92 -43.5559 93 -42.7845 94 -42.7845 95 -42.4235 96 -42.4235 97 -42.4508 98 -42.4508 99 -42.9192 100 -42.9192 101 -43.6427 102 -43.6427 103 -42.6621 104 -42.6621 105 -42.3557 106 -42.4928 107 -42.3620 108 -40.8792 109 -42.5809 110 -42.2764 111 -43.2315 112 -43.2315 113 -43.4039 114 -43.4039 115 -41.7433 116 -41.7433 117 -41.4296 118 -41.4296 119 -42.1478 120 -42.1478 121 -41.3606 122 -41.3606 123 -43.6768 124 -43.6768 125 -43.7835 126 -43.7835 127 -42.9034 128 -41.7309 129 -43.4333 130 -42.0130 E-fermi : -2.6588 XC(G=0): -3.8796 alpha+bet : -3.0568 Fermi energy: -2.6588479726 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8024 2.00000 2 -33.2988 2.00000 3 -33.2198 2.00000 4 -33.2197 2.00000 5 -32.6379 2.00000 6 -32.5414 2.00000 7 -32.3273 2.00000 8 -32.3268 2.00000 9 -27.5069 2.00000 10 -27.4998 2.00000 11 -27.1076 2.00000 12 -27.0999 2.00000 13 -25.5676 2.00000 14 -25.5612 2.00000 15 -25.4586 2.00000 16 -25.4531 2.00000 17 -25.0022 2.00000 18 -25.0003 2.00000 19 -24.8008 2.00000 20 -24.7979 2.00000 21 -24.7599 2.00000 22 -24.7581 2.00000 23 -24.5175 2.00000 24 -24.5158 2.00000 25 -24.2358 2.00000 26 -24.1120 2.00000 27 -23.7444 2.00000 28 -23.7153 2.00000 29 -23.7089 2.00000 30 -23.6934 2.00000 31 -23.4037 2.00000 32 -23.3533 2.00000 33 -23.3413 2.00000 34 -23.3065 2.00000 35 -23.3047 2.00000 36 -23.2586 2.00000 37 -23.1949 2.00000 38 -23.1793 2.00000 39 -23.0918 2.00000 40 -23.0851 2.00000 41 -23.0213 2.00000 42 -22.9644 2.00000 43 -22.9126 2.00000 44 -22.8967 2.00000 45 -22.8504 2.00000 46 -22.7703 2.00000 47 -22.7658 2.00000 48 -22.7505 2.00000 49 -22.7441 2.00000 50 -22.4090 2.00000 51 -21.4918 2.00000 52 -21.4816 2.00000 53 -21.4136 2.00000 54 -21.4087 2.00000 55 -21.3623 2.00000 56 -21.3472 2.00000 57 -21.3286 2.00000 58 -21.3075 2.00000 59 -21.2751 2.00000 60 -21.2670 2.00000 61 -21.2472 2.00000 62 -21.2301 2.00000 63 -18.0062 2.00000 64 -17.8901 2.00000 65 -17.8212 2.00000 66 -17.7867 2.00000 67 -17.7706 2.00000 68 -17.6795 2.00000 69 -17.6652 2.00000 70 -17.3163 2.00000 71 -17.2430 2.00000 72 -17.1749 2.00000 73 -17.1519 2.00000 74 -16.8272 2.00000 75 -16.7819 2.00000 76 -16.7630 2.00000 77 -16.7370 2.00000 78 -16.7222 2.00000 79 -16.7135 2.00000 80 -16.6491 2.00000 81 -16.6475 2.00000 82 -16.5371 2.00000 83 -16.1646 2.00000 84 -16.1541 2.00000 85 -16.0771 2.00000 86 -16.0659 2.00000 87 -16.0421 2.00000 88 -16.0230 2.00000 89 -15.8892 2.00000 90 -15.8720 2.00000 91 -15.8505 2.00000 92 -15.8431 2.00000 93 -15.8308 2.00000 94 -15.8254 2.00000 95 -13.4727 2.00000 96 -13.3178 2.00000 97 -13.2038 2.00000 98 -13.1194 2.00000 99 -12.9954 2.00000 100 -12.8264 2.00000 101 -12.6619 2.00000 102 -12.5650 2.00000 103 -12.4133 2.00000 104 -12.3637 2.00000 105 -12.2423 2.00000 106 -12.2277 2.00000 107 -12.1854 2.00000 108 -12.0244 2.00000 109 -11.8558 2.00000 110 -11.8456 2.00000 111 -11.7339 2.00000 112 -11.6687 2.00000 113 -11.6618 2.00000 114 -11.6047 2.00000 115 -11.5456 2.00000 116 -11.3591 2.00000 117 -11.3196 2.00000 118 -11.1734 2.00000 119 -11.0901 2.00000 120 -11.0243 2.00000 121 -10.9635 2.00000 122 -10.9563 2.00000 123 -10.8896 2.00000 124 -10.8491 2.00000 125 -10.7566 2.00000 126 -10.7505 2.00000 127 -10.7025 2.00000 128 -10.6595 2.00000 129 -10.5959 2.00000 130 -10.5880 2.00000 131 -10.4971 2.00000 132 -10.4060 2.00000 133 -10.4051 2.00000 134 -10.2133 2.00000 135 -10.1723 2.00000 136 -10.0968 2.00000 137 -10.0821 2.00000 138 -10.0532 2.00000 139 -9.9614 2.00000 140 -9.9374 2.00000 141 -9.6955 2.00000 142 -9.6570 2.00000 143 -9.5368 2.00000 144 -9.4235 2.00000 145 -9.3726 2.00000 146 -9.3720 2.00000 147 -9.3512 2.00000 148 -9.2771 2.00000 149 -9.2393 2.00000 150 -8.9778 2.00000 151 -8.9686 2.00000 152 -8.9070 2.00000 153 -8.8929 2.00000 154 -8.7064 2.00000 155 -8.4076 2.00000 156 -8.3675 2.00000 157 -8.3525 2.00000 158 -8.3163 2.00000 159 -8.2208 2.00000 160 -8.1606 2.00000 161 -8.0486 2.00000 162 -8.0080 2.00000 163 -7.9669 2.00000 164 -7.8996 2.00000 165 -7.8931 2.00000 166 -7.8391 2.00000 167 -7.8058 2.00000 168 -7.7708 2.00000 169 -7.7379 2.00000 170 -7.6611 2.00000 171 -7.6577 2.00000 172 -7.5849 2.00000 173 -7.5060 2.00000 174 -7.4546 2.00000 175 -7.4477 2.00000 176 -7.3357 2.00000 177 -7.3274 2.00000 178 -7.2876 2.00000 179 -7.2836 2.00000 180 -7.2456 2.00000 181 -7.2219 2.00000 182 -7.2031 2.00000 183 -7.1752 2.00000 184 -7.1071 2.00000 185 -7.0760 2.00000 186 -7.0644 2.00000 187 -6.9996 2.00000 188 -6.9801 2.00000 189 -6.9288 2.00000 190 -6.9069 2.00000 191 -6.9015 2.00000 192 -6.8349 2.00000 193 -6.7583 2.00000 194 -6.7115 2.00000 195 -6.6947 2.00000 196 -6.6506 2.00000 197 -6.6155 2.00000 198 -6.5438 2.00000 199 -6.4462 2.00000 200 -6.4281 2.00000 201 -6.4280 2.00000 202 -6.3458 2.00000 203 -6.2417 2.00000 204 -6.2272 2.00000 205 -6.2031 2.00000 206 -6.1321 2.00000 207 -6.1171 2.00000 208 -6.0892 2.00000 209 -6.0803 2.00000 210 -6.0663 2.00000 211 -6.0530 2.00000 212 -6.0296 2.00000 213 -6.0267 2.00000 214 -6.0110 2.00000 215 -6.0105 2.00000 216 -5.9797 2.00000 217 -5.9542 2.00000 218 -5.9333 2.00000 219 -5.9226 2.00000 220 -5.8859 2.00000 221 -5.8817 2.00000 222 -5.8803 2.00000 223 -5.8277 2.00000 224 -5.8155 2.00000 225 -5.7878 2.00000 226 -5.7788 2.00000 227 -5.7647 2.00000 228 -5.7353 2.00000 229 -5.7087 2.00000 230 -5.6864 2.00000 231 -5.6590 2.00000 232 -5.6392 2.00000 233 -5.6295 2.00000 234 -5.5410 2.00000 235 -5.5150 2.00000 236 -5.4658 2.00000 237 -5.4073 2.00000 238 -5.3148 2.00000 239 -5.2889 2.00000 240 -5.2580 2.00000 241 -5.2101 2.00000 242 -5.1810 2.00000 243 -5.1543 2.00000 244 -5.1416 2.00000 245 -5.1353 2.00000 246 -5.1010 2.00000 247 -5.0935 2.00000 248 -5.0852 2.00000 249 -5.0610 2.00000 250 -5.0441 2.00000 251 -5.0193 2.00000 252 -5.0150 2.00000 253 -4.9924 2.00000 254 -4.9911 2.00000 255 -4.9668 2.00000 256 -4.9224 2.00000 257 -4.8754 2.00000 258 -4.8270 2.00000 259 -4.8104 2.00000 260 -4.7922 2.00000 261 -4.7875 2.00000 262 -4.7393 2.00000 263 -4.7330 2.00000 264 -4.7039 2.00000 265 -4.6800 2.00000 266 -4.5749 2.00000 267 -4.4729 2.00000 268 -4.3502 2.00000 269 -3.8978 2.00000 270 -3.7254 2.00000 271 -3.6135 2.00000 272 -3.4745 2.00000 273 -3.1379 2.00000 274 -3.0841 2.00000 275 -3.0840 2.00000 276 -3.0550 2.00000 277 -3.0337 2.00000 278 -2.9530 2.00000 279 -2.9256 2.00000 280 -2.9088 2.00000 281 -0.5643 0.00000 282 0.2190 0.00000 283 0.2562 0.00000 284 0.6999 0.00000 285 1.1255 0.00000 286 1.1735 0.00000 287 1.1989 0.00000 288 1.3587 0.00000 289 1.4613 0.00000 290 1.5528 0.00000 291 1.7231 0.00000 292 1.7573 0.00000 293 1.8171 0.00000 294 1.8531 0.00000 295 1.9743 0.00000 296 2.0405 0.00000 297 2.0858 0.00000 298 2.1813 0.00000 299 2.2366 0.00000 300 2.2515 0.00000 301 2.3452 0.00000 302 2.3819 0.00000 303 2.4377 0.00000 304 2.4733 0.00000 305 2.5770 0.00000 306 2.6378 0.00000 307 2.6965 0.00000 308 2.7797 0.00000 309 2.7922 0.00000 310 2.8052 0.00000 311 2.8539 0.00000 312 2.8681 0.00000 313 2.9055 0.00000 314 2.9654 0.00000 315 3.0497 0.00000 316 3.0552 0.00000 317 3.1383 0.00000 318 3.1645 0.00000 319 3.1789 0.00000 320 3.1962 0.00000 321 3.2864 0.00000 322 3.2883 0.00000 323 3.3383 0.00000 324 3.3789 0.00000 325 3.4233 0.00000 326 3.4260 0.00000 327 3.5017 0.00000 328 3.5021 0.00000 329 3.5552 0.00000 330 3.5563 0.00000 331 3.6114 0.00000 332 3.6662 0.00000 333 3.6691 0.00000 334 3.7167 0.00000 335 3.7248 0.00000 336 3.7492 0.00000 337 3.7842 0.00000 338 3.8241 0.00000 339 3.8734 0.00000 340 3.8918 0.00000 341 3.9301 0.00000 342 3.9348 0.00000 343 3.9901 0.00000 344 4.0147 0.00000 345 4.0245 0.00000 346 4.0467 0.00000 347 4.0553 0.00000 348 4.0859 0.00000 349 4.1178 0.00000 350 4.1289 0.00000 351 4.1804 0.00000 352 4.1814 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8024 2.00000 2 -33.2988 2.00000 3 -33.2198 2.00000 4 -33.2197 2.00000 5 -32.6379 2.00000 6 -32.5414 2.00000 7 -32.3273 2.00000 8 -32.3268 2.00000 9 -27.5069 2.00000 10 -27.4997 2.00000 11 -27.1078 2.00000 12 -27.1001 2.00000 13 -25.5668 2.00000 14 -25.5605 2.00000 15 -25.4594 2.00000 16 -25.4539 2.00000 17 -25.0023 2.00000 18 -25.0004 2.00000 19 -24.8008 2.00000 20 -24.7980 2.00000 21 -24.7600 2.00000 22 -24.7582 2.00000 23 -24.5171 2.00000 24 -24.5154 2.00000 25 -24.2358 2.00000 26 -24.1121 2.00000 27 -23.7434 2.00000 28 -23.7143 2.00000 29 -23.7115 2.00000 30 -23.6956 2.00000 31 -23.4032 2.00000 32 -23.3523 2.00000 33 -23.3390 2.00000 34 -23.3070 2.00000 35 -23.3036 2.00000 36 -23.2584 2.00000 37 -23.1951 2.00000 38 -23.1795 2.00000 39 -23.0894 2.00000 40 -23.0838 2.00000 41 -23.0212 2.00000 42 -22.9655 2.00000 43 -22.9151 2.00000 44 -22.8983 2.00000 45 -22.8503 2.00000 46 -22.7698 2.00000 47 -22.7651 2.00000 48 -22.7514 2.00000 49 -22.7450 2.00000 50 -22.4090 2.00000 51 -21.4887 2.00000 52 -21.4787 2.00000 53 -21.4023 2.00000 54 -21.4004 2.00000 55 -21.3657 2.00000 56 -21.3482 2.00000 57 -21.3380 2.00000 58 -21.3160 2.00000 59 -21.2773 2.00000 60 -21.2688 2.00000 61 -21.2467 2.00000 62 -21.2301 2.00000 63 -18.0095 2.00000 64 -17.8902 2.00000 65 -17.8214 2.00000 66 -17.7798 2.00000 67 -17.7709 2.00000 68 -17.6879 2.00000 69 -17.6739 2.00000 70 -17.3158 2.00000 71 -17.2427 2.00000 72 -17.1509 2.00000 73 -17.1434 2.00000 74 -16.8272 2.00000 75 -16.7816 2.00000 76 -16.7629 2.00000 77 -16.7363 2.00000 78 -16.7224 2.00000 79 -16.7151 2.00000 80 -16.6480 2.00000 81 -16.6469 2.00000 82 -16.5576 2.00000 83 -16.1636 2.00000 84 -16.1548 2.00000 85 -16.0773 2.00000 86 -16.0674 2.00000 87 -16.0428 2.00000 88 -16.0229 2.00000 89 -15.8884 2.00000 90 -15.8724 2.00000 91 -15.8504 2.00000 92 -15.8412 2.00000 93 -15.8315 2.00000 94 -15.8255 2.00000 95 -13.4239 2.00000 96 -13.2674 2.00000 97 -13.1944 2.00000 98 -13.1232 2.00000 99 -13.0559 2.00000 100 -12.9089 2.00000 101 -12.6583 2.00000 102 -12.5647 2.00000 103 -12.4101 2.00000 104 -12.3615 2.00000 105 -12.2433 2.00000 106 -12.2273 2.00000 107 -12.1857 2.00000 108 -12.0223 2.00000 109 -11.8806 2.00000 110 -11.8750 2.00000 111 -11.7519 2.00000 112 -11.6574 2.00000 113 -11.6275 2.00000 114 -11.5350 2.00000 115 -11.5293 2.00000 116 -11.3538 2.00000 117 -11.3275 2.00000 118 -11.1989 2.00000 119 -11.0997 2.00000 120 -11.0627 2.00000 121 -10.9298 2.00000 122 -10.9046 2.00000 123 -10.8968 2.00000 124 -10.8455 2.00000 125 -10.8032 2.00000 126 -10.8000 2.00000 127 -10.7438 2.00000 128 -10.6593 2.00000 129 -10.5840 2.00000 130 -10.5710 2.00000 131 -10.4397 2.00000 132 -10.4210 2.00000 133 -10.3785 2.00000 134 -10.1775 2.00000 135 -10.1667 2.00000 136 -10.0910 2.00000 137 -10.0895 2.00000 138 -10.0562 2.00000 139 -9.9745 2.00000 140 -9.9328 2.00000 141 -9.7149 2.00000 142 -9.6796 2.00000 143 -9.5475 2.00000 144 -9.4268 2.00000 145 -9.4105 2.00000 146 -9.3560 2.00000 147 -9.3127 2.00000 148 -9.2760 2.00000 149 -9.1291 2.00000 150 -9.0416 2.00000 151 -8.9745 2.00000 152 -8.9409 2.00000 153 -8.8899 2.00000 154 -8.6808 2.00000 155 -8.4534 2.00000 156 -8.4061 2.00000 157 -8.3777 2.00000 158 -8.2923 2.00000 159 -8.2145 2.00000 160 -8.1564 2.00000 161 -7.9936 2.00000 162 -7.9865 2.00000 163 -7.9580 2.00000 164 -7.9526 2.00000 165 -7.9196 2.00000 166 -7.8401 2.00000 167 -7.7710 2.00000 168 -7.7629 2.00000 169 -7.7317 2.00000 170 -7.6456 2.00000 171 -7.6364 2.00000 172 -7.5728 2.00000 173 -7.4987 2.00000 174 -7.4855 2.00000 175 -7.4732 2.00000 176 -7.4117 2.00000 177 -7.3929 2.00000 178 -7.2850 2.00000 179 -7.2340 2.00000 180 -7.2114 2.00000 181 -7.1768 2.00000 182 -7.1619 2.00000 183 -7.1212 2.00000 184 -7.0804 2.00000 185 -7.0614 2.00000 186 -7.0450 2.00000 187 -7.0232 2.00000 188 -6.9430 2.00000 189 -6.9390 2.00000 190 -6.8923 2.00000 191 -6.8908 2.00000 192 -6.8180 2.00000 193 -6.8155 2.00000 194 -6.7229 2.00000 195 -6.7202 2.00000 196 -6.6987 2.00000 197 -6.6630 2.00000 198 -6.5415 2.00000 199 -6.4568 2.00000 200 -6.4017 2.00000 201 -6.3509 2.00000 202 -6.3134 2.00000 203 -6.2776 2.00000 204 -6.2252 2.00000 205 -6.1946 2.00000 206 -6.1521 2.00000 207 -6.1109 2.00000 208 -6.0911 2.00000 209 -6.0563 2.00000 210 -6.0482 2.00000 211 -6.0351 2.00000 212 -6.0345 2.00000 213 -6.0244 2.00000 214 -6.0047 2.00000 215 -5.9932 2.00000 216 -5.9909 2.00000 217 -5.9764 2.00000 218 -5.9625 2.00000 219 -5.9373 2.00000 220 -5.9111 2.00000 221 -5.8758 2.00000 222 -5.8663 2.00000 223 -5.8524 2.00000 224 -5.8151 2.00000 225 -5.7925 2.00000 226 -5.7731 2.00000 227 -5.7684 2.00000 228 -5.7571 2.00000 229 -5.7251 2.00000 230 -5.6968 2.00000 231 -5.6805 2.00000 232 -5.6295 2.00000 233 -5.6099 2.00000 234 -5.5009 2.00000 235 -5.4851 2.00000 236 -5.4617 2.00000 237 -5.3944 2.00000 238 -5.3373 2.00000 239 -5.2794 2.00000 240 -5.2733 2.00000 241 -5.1887 2.00000 242 -5.1789 2.00000 243 -5.1700 2.00000 244 -5.1552 2.00000 245 -5.1545 2.00000 246 -5.1176 2.00000 247 -5.1152 2.00000 248 -5.0995 2.00000 249 -5.0819 2.00000 250 -5.0545 2.00000 251 -5.0428 2.00000 252 -5.0164 2.00000 253 -5.0119 2.00000 254 -4.9643 2.00000 255 -4.9145 2.00000 256 -4.9106 2.00000 257 -4.8822 2.00000 258 -4.8780 2.00000 259 -4.8221 2.00000 260 -4.8029 2.00000 261 -4.7814 2.00000 262 -4.7503 2.00000 263 -4.7355 2.00000 264 -4.7042 2.00000 265 -4.6889 2.00000 266 -4.5725 2.00000 267 -4.4721 2.00000 268 -4.3527 2.00000 269 -3.8448 2.00000 270 -3.6791 2.00000 271 -3.6593 2.00000 272 -3.5209 2.00000 273 -3.1411 2.00000 274 -3.0900 2.00000 275 -3.0797 2.00000 276 -3.0613 2.00000 277 -3.0097 2.00000 278 -2.9427 2.00000 279 -2.9394 2.00000 280 -2.9214 2.00000 281 -0.0734 0.00000 282 -0.0394 0.00000 283 0.5457 0.00000 284 0.7161 0.00000 285 0.7469 0.00000 286 0.9022 0.00000 287 0.9336 0.00000 288 1.2254 0.00000 289 1.6105 0.00000 290 1.7101 0.00000 291 1.7209 0.00000 292 1.7746 0.00000 293 1.8634 0.00000 294 1.8869 0.00000 295 1.9696 0.00000 296 2.0797 0.00000 297 2.1152 0.00000 298 2.1468 0.00000 299 2.2239 0.00000 300 2.3480 0.00000 301 2.3757 0.00000 302 2.4200 0.00000 303 2.5119 0.00000 304 2.5471 0.00000 305 2.5897 0.00000 306 2.6391 0.00000 307 2.6861 0.00000 308 2.6883 0.00000 309 2.7694 0.00000 310 2.7974 0.00000 311 2.8307 0.00000 312 2.8959 0.00000 313 2.9164 0.00000 314 2.9993 0.00000 315 3.0315 0.00000 316 3.0864 0.00000 317 3.1674 0.00000 318 3.1713 0.00000 319 3.2186 0.00000 320 3.2273 0.00000 321 3.2411 0.00000 322 3.2654 0.00000 323 3.2706 0.00000 324 3.3561 0.00000 325 3.3841 0.00000 326 3.4210 0.00000 327 3.4494 0.00000 328 3.4722 0.00000 329 3.5325 0.00000 330 3.5776 0.00000 331 3.6067 0.00000 332 3.6453 0.00000 333 3.6696 0.00000 334 3.7262 0.00000 335 3.7471 0.00000 336 3.7540 0.00000 337 3.7726 0.00000 338 3.8024 0.00000 339 3.8045 0.00000 340 3.8124 0.00000 341 3.8693 0.00000 342 3.8921 0.00000 343 3.9109 0.00000 344 3.9283 0.00000 345 3.9685 0.00000 346 4.0456 0.00000 347 4.0461 0.00000 348 4.0804 0.00000 349 4.1092 0.00000 350 4.1165 0.00000 351 4.1635 0.00000 352 4.1693 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.095 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.095 -1.335 0.000 0.003 -0.002 0.000 0.003 -0.002 0.000 0.000 -18.263 0.000 -0.000 -17.963 0.000 -0.000 0.001 0.003 0.000 -18.268 0.007 0.000 -17.968 0.007 -0.001 -0.002 -0.000 0.007 -18.260 -0.000 0.007 -17.961 0.000 0.000 -17.963 0.000 -0.000 -17.662 0.000 -0.000 0.001 0.003 0.000 -17.968 0.007 0.000 -17.667 0.007 -0.001 -0.002 -0.000 0.007 -17.961 -0.000 0.007 -17.659 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 0.000 0.000 0.002 0.000 -0.000 0.002 0.000 -0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.006 0.001 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.021 0.000 -0.047 0.022 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.197 0.000 -0.226 0.093 0.000 0.192 -0.079 0.000 0.000 -0.008 0.007 0.000 0.000 0.000 3.152 0.000 0.000 -1.141 0.000 0.000 0.057 -0.038 0.000 0.000 0.000 0.047 -0.226 0.000 2.632 0.363 0.000 -0.683 -0.291 0.000 0.000 -0.041 0.007 0.007 -0.021 0.093 0.000 0.363 3.157 0.000 -0.291 -1.127 0.000 0.000 -0.015 -0.025 -0.026 0.000 0.000 -1.141 0.000 0.000 1.140 0.000 0.000 -0.049 0.031 0.000 0.000 0.000 -0.047 0.192 0.000 -0.683 -0.291 0.000 0.743 0.222 0.000 0.000 0.032 -0.004 -0.006 0.022 -0.079 0.000 -0.291 -1.127 0.000 0.222 1.108 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.057 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.038 0.000 0.000 0.031 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.041 -0.015 0.000 0.032 0.012 0.000 0.000 0.005 -0.001 -0.000 -0.004 0.007 0.000 0.007 -0.025 0.000 -0.004 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.000 0.000 0.007 -0.026 0.000 -0.006 0.025 0.000 0.000 -0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130483 Edisp (eV): -9.53203 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127522.25318126795.41120************ 0.00000 0.00000 712.40863 Hartree136519.93796136489.74577************ -0.00000 -0.00000 442.33228 E(xc) -2505.58242 -2509.45108 -2506.62494 -0.00000 -0.00000 2.13991 Local ************************254891.13004 -0.00000 -0.00000 -1105.43040 n-local -683.02535 -691.97424 -680.83097 0.00000 -0.00000 -2.74953 augment 154.29865 170.05800 156.08533 -0.00000 0.00000 -2.62386 Kinetic 10153.78586 10374.75907 10180.64995 -0.00000 0.00000 -46.49940 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.69279 -11.22081 -8.36438 -0.00000 -0.00000 0.42427 ------------------------------------------------------------------------------------- Total -5.14196 -5.79875 -3.58094 0.00000 0.00000 0.00189 in kB -2.13756 -2.41060 -1.48863 0.00000 0.00000 0.00079 external pressure = -2.01 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.608E+02 0.295E-11 0.133E+04 0.602E+02 0.753E-11 -.133E+04 0.600E+00 0.000E+00 -.135E+01 -.164E-02 -.341E-11 0.909E-02 -.498E+02 0.188E-11 0.872E+03 0.493E+02 0.947E-13 -.868E+03 0.491E+00 0.000E+00 -.320E+01 0.235E-02 0.236E-11 0.255E-02 0.875E+02 -.650E+02 0.672E+03 -.877E+02 0.646E+02 -.670E+03 0.122E+00 0.376E+00 -.243E+01 0.427E-02 -.704E-03 0.109E-02 0.875E+02 0.650E+02 0.672E+03 -.877E+02 -.646E+02 -.670E+03 0.122E+00 -.376E+00 -.243E+01 0.427E-02 0.704E-03 0.109E-02 -.848E+02 -.177E-11 0.773E+03 0.844E+02 0.183E-11 -.772E+03 0.348E+00 0.000E+00 -.610E+00 -.123E-02 -.688E-12 0.145E-02 -.596E+02 -.246E-11 0.135E+04 0.583E+02 0.899E-12 -.134E+04 0.129E+01 0.000E+00 -.253E+01 0.214E-02 -.161E-12 -.394E-04 -.551E+01 -.458E+02 0.135E+04 0.664E+01 0.462E+02 -.135E+04 -.104E+01 -.418E+00 -.306E+01 -.109E-02 -.128E-02 0.247E-02 -.551E+01 0.458E+02 0.135E+04 0.664E+01 -.462E+02 -.135E+04 -.104E+01 0.418E+00 -.306E+01 -.109E-02 0.128E-02 0.247E-02 -.526E+01 0.212E+02 0.231E+03 0.495E+01 -.205E+02 -.230E+03 0.316E+00 -.636E+00 -.108E+01 -.438E-03 -.189E-03 0.716E-03 -.526E+01 -.212E+02 0.231E+03 0.495E+01 0.205E+02 -.230E+03 0.316E+00 0.636E+00 -.108E+01 -.438E-03 0.189E-03 0.716E-03 -.136E+02 0.646E+01 -.130E+03 0.136E+02 -.586E+01 0.131E+03 0.616E-01 -.599E+00 -.193E+01 -.352E-03 -.471E-05 -.177E-03 -.136E+02 -.646E+01 -.130E+03 0.136E+02 0.586E+01 0.131E+03 0.616E-01 0.599E+00 -.193E+01 -.352E-03 0.471E-05 -.177E-03 0.109E+02 0.148E-12 -.153E+03 -.112E+02 0.117E-12 0.154E+03 0.286E+00 0.000E+00 -.150E+01 -.769E-03 -.336E-12 -.152E-02 0.508E+01 0.905E-12 -.136E+03 -.479E+01 -.724E-13 0.138E+03 -.291E+00 0.000E+00 -.125E+01 -.604E-03 0.450E-12 0.273E-03 -.595E+00 0.185E+02 -.152E+03 0.312E+00 -.184E+02 0.154E+03 0.265E+00 -.646E-01 -.188E+01 0.104E-02 0.672E-03 -.670E-03 -.595E+00 -.185E+02 -.152E+03 0.312E+00 0.184E+02 0.154E+03 0.265E+00 0.646E-01 -.188E+01 0.104E-02 -.672E-03 -.670E-03 0.539E+01 0.271E+02 0.785E+02 -.563E+01 -.291E+02 -.745E+02 0.288E+00 0.201E+01 -.414E+01 -.386E-02 0.161E-02 -.223E-02 0.539E+01 -.271E+02 0.785E+02 -.563E+01 0.291E+02 -.745E+02 0.288E+00 -.201E+01 -.414E+01 -.386E-02 -.161E-02 -.223E-02 -.276E+01 0.123E+02 0.108E+03 0.405E+01 -.129E+02 -.107E+03 -.127E+01 0.614E+00 -.551E+00 0.298E-03 0.299E-02 0.189E-02 -.276E+01 -.123E+02 0.108E+03 0.405E+01 0.129E+02 -.107E+03 -.127E+01 -.614E+00 -.551E+00 0.298E-03 -.299E-02 0.189E-02 0.218E+02 0.433E+02 -.860E+03 -.201E+02 -.438E+02 0.867E+03 -.172E+01 0.502E+00 -.679E+01 -.107E-02 -.345E-02 -.585E-02 0.218E+02 -.433E+02 -.860E+03 -.201E+02 0.438E+02 0.867E+03 -.172E+01 -.502E+00 -.679E+01 -.107E-02 0.345E-02 -.585E-02 -.709E+01 0.155E+02 -.846E+03 0.789E+01 -.142E+02 0.854E+03 -.839E+00 -.134E+01 -.771E+01 -.203E-02 0.273E-03 0.420E-02 -.709E+01 -.155E+02 -.846E+03 0.789E+01 0.142E+02 0.854E+03 -.839E+00 0.134E+01 -.771E+01 -.203E-02 -.273E-03 0.420E-02 0.127E+02 -.145E-11 0.865E+03 -.125E+02 0.292E-12 -.865E+03 -.173E+00 0.000E+00 0.114E+00 -.323E-02 0.721E-12 0.838E-02 -.661E+02 0.274E-11 0.287E+03 0.662E+02 0.539E-11 -.286E+03 -.161E+00 0.000E+00 -.787E+00 -.160E-02 0.626E-12 0.153E-02 -.483E+02 -.546E+02 0.622E+03 0.487E+02 0.548E+02 -.621E+03 -.327E+00 -.240E+00 -.687E+00 0.377E-02 0.146E-03 0.100E-02 -.483E+02 0.546E+02 0.622E+03 0.487E+02 -.548E+02 -.621E+03 -.327E+00 0.240E+00 -.687E+00 0.377E-02 -.146E-03 0.100E-02 0.131E+02 0.507E-12 0.100E+04 -.125E+02 0.152E-11 -.100E+04 -.605E+00 0.000E+00 0.559E+00 -.147E-02 0.486E-12 0.197E-02 0.276E+02 -.339E-11 0.110E+04 -.281E+02 0.102E-11 -.110E+04 0.555E+00 0.000E+00 0.621E+00 0.141E-02 -.149E-11 -.562E-03 0.481E+02 -.339E+02 0.110E+04 -.486E+02 0.343E+02 -.110E+04 0.519E+00 -.397E+00 0.103E+01 0.869E-03 -.648E-02 0.724E-02 0.481E+02 0.339E+02 0.110E+04 -.486E+02 -.343E+02 -.110E+04 0.519E+00 0.397E+00 0.103E+01 0.869E-03 0.648E-02 0.724E-02 -.141E+03 -.141E+03 -.143E+03 0.167E+03 0.170E+03 0.161E+03 -.258E+02 -.288E+02 -.183E+02 -.575E-02 0.168E-01 -.875E-03 -.141E+03 0.141E+03 -.143E+03 0.167E+03 -.170E+03 0.161E+03 -.258E+02 0.288E+02 -.183E+02 -.575E-02 -.168E-01 -.875E-03 -.128E+03 0.246E+03 -.290E+02 0.155E+03 -.282E+03 0.349E+02 -.270E+02 0.359E+02 -.585E+01 -.860E-02 0.790E-03 -.694E-02 -.128E+03 -.246E+03 -.290E+02 0.155E+03 0.282E+03 0.349E+02 -.270E+02 -.359E+02 -.585E+01 -.860E-02 -.790E-03 -.694E-02 0.235E+03 0.629E+02 -.131E+03 -.278E+03 -.695E+02 0.147E+03 0.426E+02 0.659E+01 -.160E+02 -.895E-02 0.798E-02 -.337E-03 0.235E+03 -.629E+02 -.131E+03 -.278E+03 0.695E+02 0.147E+03 0.426E+02 -.659E+01 -.160E+02 -.895E-02 -.798E-02 -.337E-03 -.898E+02 -.199E+03 -.859E+02 0.104E+03 0.237E+03 0.975E+02 -.141E+02 -.381E+02 -.117E+02 -.680E-02 -.483E-03 -.629E-02 -.898E+02 0.199E+03 -.859E+02 0.104E+03 -.237E+03 0.975E+02 -.141E+02 0.381E+02 -.117E+02 -.680E-02 0.483E-03 -.629E-02 -.601E+02 0.216E+03 -.632E+02 0.677E+02 -.256E+03 0.748E+02 -.762E+01 0.400E+02 -.116E+02 0.128E-01 0.505E-02 0.508E-02 -.601E+02 -.216E+03 -.632E+02 0.677E+02 0.256E+03 0.748E+02 -.762E+01 -.400E+02 -.116E+02 0.128E-01 -.505E-02 0.508E-02 0.202E+03 -.354E+02 0.111E+02 -.240E+03 0.472E+02 -.411E+01 0.375E+02 -.118E+02 -.703E+01 -.106E-01 -.725E-02 0.100E-01 0.202E+03 0.354E+02 0.111E+02 -.240E+03 -.472E+02 -.411E+01 0.375E+02 0.118E+02 -.703E+01 -.106E-01 0.725E-02 0.100E-01 0.155E+02 -.195E+02 0.611E+03 -.208E+02 0.300E+02 -.644E+03 0.530E+01 -.105E+02 0.329E+02 -.257E-02 0.311E-02 0.404E-02 0.155E+02 0.195E+02 0.611E+03 -.208E+02 -.300E+02 -.644E+03 0.530E+01 0.105E+02 0.329E+02 -.257E-02 -.311E-02 0.404E-02 -.678E+02 0.178E+02 0.653E+03 0.757E+02 -.167E+02 -.695E+03 -.781E+01 -.104E+01 0.413E+02 0.218E-02 0.131E-03 0.199E-02 -.678E+02 -.178E+02 0.653E+03 0.757E+02 0.167E+02 -.695E+03 -.781E+01 0.104E+01 0.413E+02 0.218E-02 -.131E-03 0.199E-02 0.130E+03 0.559E-12 -.167E+03 -.939E+02 -.221E-12 0.183E+03 -.362E+02 0.000E+00 -.159E+02 0.506E-02 0.645E-12 -.139E-01 -.373E+02 0.442E+02 0.627E+03 0.596E+02 -.267E+02 -.633E+03 -.223E+02 -.175E+02 0.563E+01 -.260E-02 0.215E-01 0.181E-01 -.373E+02 -.442E+02 0.627E+03 0.596E+02 0.267E+02 -.633E+03 -.223E+02 0.175E+02 0.563E+01 -.260E-02 -.215E-01 0.181E-01 -.187E+03 -.112E+03 -.222E+03 0.209E+03 0.110E+03 0.259E+03 -.221E+02 0.246E+01 -.368E+02 -.381E-03 -.119E-01 -.120E-02 -.187E+03 0.112E+03 -.222E+03 0.209E+03 -.110E+03 0.259E+03 -.221E+02 -.246E+01 -.368E+02 -.381E-03 0.119E-01 -.120E-02 -.222E+02 0.156E+03 -.304E+03 -.624E+01 -.148E+03 0.330E+03 0.285E+02 -.795E+01 -.255E+02 -.130E-01 0.137E-01 -.862E-02 -.222E+02 -.156E+03 -.304E+03 -.624E+01 0.148E+03 0.330E+03 0.285E+02 0.795E+01 -.255E+02 -.130E-01 -.137E-01 -.862E-02 0.486E+02 0.670E+02 0.541E+03 -.585E+02 -.422E+02 -.557E+03 0.993E+01 -.249E+02 0.160E+02 -.711E-02 -.373E-03 -.249E-02 0.486E+02 -.670E+02 0.541E+03 -.585E+02 0.422E+02 -.557E+03 0.993E+01 0.249E+02 0.160E+02 -.711E-02 0.373E-03 -.249E-02 0.730E+02 -.250E+03 -.647E+03 -.833E+02 0.284E+03 0.635E+03 0.102E+02 -.346E+02 0.118E+02 -.689E-02 0.214E-02 0.116E-01 0.730E+02 0.250E+03 -.647E+03 -.833E+02 -.284E+03 0.635E+03 0.102E+02 0.346E+02 0.118E+02 -.689E-02 -.214E-02 0.116E-01 0.133E+03 0.288E+03 -.749E+03 -.149E+03 -.321E+03 0.743E+03 0.161E+02 0.335E+02 0.633E+01 -.678E-02 -.754E-02 -.354E-02 0.133E+03 -.288E+03 -.749E+03 -.149E+03 0.321E+03 0.743E+03 0.161E+02 -.335E+02 0.633E+01 -.678E-02 0.754E-02 -.354E-02 -.262E+03 0.212E+02 -.653E+03 0.298E+03 -.162E+02 0.639E+03 -.361E+02 -.507E+01 0.136E+02 0.359E-02 0.135E-02 -.792E-02 -.262E+03 -.212E+02 -.653E+03 0.298E+03 0.162E+02 0.639E+03 -.361E+02 0.507E+01 0.136E+02 0.359E-02 -.135E-02 -.792E-02 0.184E+03 -.197E+03 -.724E+03 -.205E+03 0.225E+03 0.715E+03 0.209E+02 -.278E+02 0.826E+01 -.455E-02 -.263E-02 -.714E-02 0.184E+03 0.197E+03 -.724E+03 -.205E+03 -.225E+03 0.715E+03 0.209E+02 0.278E+02 0.826E+01 -.455E-02 0.263E-02 -.714E-02 0.133E+03 0.221E+03 -.661E+03 -.150E+03 -.247E+03 0.650E+03 0.170E+02 0.265E+02 0.110E+02 -.648E-02 0.254E-02 0.152E-02 0.133E+03 -.221E+03 -.661E+03 -.150E+03 0.247E+03 0.650E+03 0.170E+02 -.265E+02 0.110E+02 -.648E-02 -.254E-02 0.152E-02 -.280E+03 0.545E+02 -.748E+03 0.320E+03 -.619E+02 0.743E+03 -.400E+02 0.745E+01 0.512E+01 -.169E-02 -.233E-02 0.599E-03 -.280E+03 -.545E+02 -.748E+03 0.320E+03 0.619E+02 0.743E+03 -.400E+02 -.745E+01 0.512E+01 -.169E-02 0.233E-02 0.599E-03 -.348E+00 0.480E+02 -.125E+04 0.496E+01 -.468E+02 0.131E+04 -.464E+01 -.122E+01 -.531E+02 0.178E-02 -.102E-01 -.150E-01 -.348E+00 -.480E+02 -.125E+04 0.496E+01 0.468E+02 0.131E+04 -.464E+01 0.122E+01 -.531E+02 0.178E-02 0.102E-01 -.150E-01 0.332E+02 0.201E+02 -.125E+04 -.405E+02 -.210E+02 0.130E+04 0.729E+01 0.862E+00 -.536E+02 0.189E-02 -.590E-02 0.953E-02 0.332E+02 -.201E+02 -.125E+04 -.405E+02 0.210E+02 0.130E+04 0.729E+01 -.862E+00 -.536E+02 0.189E-02 0.590E-02 0.953E-02 -.129E+03 0.283E-12 -.596E+03 0.974E+02 -.170E-12 0.578E+03 0.312E+02 0.000E+00 0.184E+02 0.373E-02 0.684E-12 0.191E-01 0.139E+03 -.139E-11 -.260E+03 -.103E+03 0.525E-12 0.269E+03 -.355E+02 0.000E+00 -.863E+01 0.241E-02 -.563E-12 -.152E-03 -.145E+03 -.765E-12 -.570E+03 0.114E+03 0.237E-12 0.559E+03 0.306E+02 0.000E+00 0.107E+02 0.798E-02 -.838E-12 -.119E-01 -.189E+01 -.655E+02 0.901E+03 -.633E+01 0.979E+02 -.907E+03 0.821E+01 -.324E+02 0.574E+01 -.186E-02 0.377E-02 -.249E-02 -.189E+01 0.655E+02 0.901E+03 -.633E+01 -.979E+02 -.907E+03 0.821E+01 0.324E+02 0.574E+01 -.186E-02 -.377E-02 -.249E-02 0.124E+03 -.128E+03 -.571E+03 -.123E+03 0.127E+03 0.533E+03 -.726E+00 0.925E+00 0.383E+02 -.136E-02 0.106E-01 0.719E-02 0.124E+03 0.128E+03 -.571E+03 -.123E+03 -.127E+03 0.533E+03 -.726E+00 -.925E+00 0.383E+02 -.136E-02 -.106E-01 0.719E-02 0.101E+03 0.167E+03 -.541E+03 -.109E+03 -.169E+03 0.505E+03 0.740E+01 0.128E+01 0.355E+02 -.593E-02 0.127E-02 -.964E-02 0.101E+03 -.167E+03 -.541E+03 -.109E+03 0.169E+03 0.505E+03 0.740E+01 -.128E+01 0.355E+02 -.593E-02 -.127E-02 -.964E-02 0.140E+02 0.499E+01 0.865E+03 0.704E+01 0.473E+01 -.841E+03 -.211E+02 -.970E+01 -.237E+02 0.383E-02 -.242E-02 -.225E-02 0.140E+02 -.499E+01 0.865E+03 0.704E+01 -.473E+01 -.841E+03 -.211E+02 0.970E+01 -.237E+02 0.383E-02 0.242E-02 -.225E-02 0.619E+02 0.765E-12 0.276E+03 -.390E+02 0.961E-12 -.244E+03 -.230E+02 0.000E+00 -.322E+02 0.324E-02 0.171E-11 -.159E-02 -.134E+03 0.222E-11 -.944E+03 0.138E+03 0.696E-13 0.904E+03 -.384E+01 0.000E+00 0.399E+02 0.448E-01 -.318E-12 0.240E-02 0.411E+02 0.262E-12 0.882E+02 -.429E+02 -.374E-13 -.965E+02 0.175E+01 0.000E+00 0.831E+01 0.167E-03 0.877E-13 -.421E-03 0.905E+02 0.487E-13 -.905E+02 -.977E+02 -.355E-13 0.951E+02 0.715E+01 0.000E+00 -.457E+01 -.428E-03 0.137E-12 -.719E-03 0.537E+02 0.987E+01 0.150E+03 -.595E+02 -.100E+02 -.153E+03 0.581E+01 0.160E+00 0.379E+01 -.403E-03 0.133E-02 0.104E-02 0.537E+02 -.987E+01 0.150E+03 -.595E+02 0.100E+02 -.153E+03 0.581E+01 -.160E+00 0.379E+01 -.403E-03 -.133E-02 0.104E-02 -.131E+01 0.532E+02 0.306E+02 0.113E+01 -.585E+02 -.253E+02 0.164E+00 0.526E+01 -.520E+01 -.355E-04 0.135E-02 0.115E-02 -.131E+01 -.532E+02 0.306E+02 0.113E+01 0.585E+02 -.253E+02 0.164E+00 -.526E+01 -.520E+01 -.355E-04 -.135E-02 0.115E-02 -.426E+02 -.719E+01 0.730E+02 0.454E+02 0.559E+01 -.806E+02 -.283E+01 0.164E+01 0.755E+01 0.195E-03 -.537E-03 0.588E-04 -.426E+02 0.719E+01 0.730E+02 0.454E+02 -.559E+01 -.806E+02 -.283E+01 -.164E+01 0.755E+01 0.195E-03 0.537E-03 0.588E-04 0.202E+02 -.443E+02 -.178E+02 -.272E+02 0.476E+02 0.172E+02 0.706E+01 -.336E+01 0.557E+00 -.398E-03 -.402E-03 -.718E-04 0.202E+02 0.443E+02 -.178E+02 -.272E+02 -.476E+02 0.172E+02 0.706E+01 0.336E+01 0.557E+00 -.398E-03 0.402E-03 -.718E-04 -.645E+02 0.270E+02 -.653E+02 0.724E+02 -.260E+02 0.671E+02 -.784E+01 -.105E+01 -.177E+01 0.224E-03 0.886E-03 -.600E-03 -.645E+02 -.270E+02 -.653E+02 0.724E+02 0.260E+02 0.671E+02 -.784E+01 0.105E+01 -.177E+01 0.224E-03 -.886E-03 -.600E-03 -.420E+01 0.520E+02 0.524E+02 0.341E+01 -.560E+02 -.597E+02 0.841E+00 0.389E+01 0.728E+01 -.697E-03 0.955E-03 -.536E-03 -.420E+01 -.520E+02 0.524E+02 0.341E+01 0.560E+02 -.597E+02 0.841E+00 -.389E+01 0.728E+01 -.697E-03 -.955E-03 -.536E-03 0.898E+01 0.885E+02 0.979E+02 -.907E+01 -.964E+02 -.992E+02 0.110E+00 0.787E+01 0.133E+01 -.485E-03 0.100E-03 0.232E-03 0.898E+01 -.885E+02 0.979E+02 -.907E+01 0.964E+02 -.992E+02 0.110E+00 -.787E+01 0.133E+01 -.485E-03 -.100E-03 0.232E-03 -.150E+02 0.281E+01 0.137E+02 0.186E+02 -.163E+01 -.761E+01 -.349E+01 -.119E+01 -.602E+01 -.580E-03 -.275E-03 0.180E-03 -.150E+02 -.281E+01 0.137E+02 0.186E+02 0.163E+01 -.761E+01 -.349E+01 0.119E+01 -.602E+01 -.580E-03 0.275E-03 0.180E-03 -.350E+02 -.420E-12 -.219E+03 0.358E+02 -.252E-13 0.228E+03 -.757E+00 0.000E+00 -.849E+01 -.553E-04 0.212E-12 0.923E-03 -.943E+02 -.901E-13 -.569E+02 0.102E+03 -.287E-13 0.534E+02 -.776E+01 0.000E+00 0.353E+01 0.726E-03 0.916E-13 0.119E-02 0.441E+02 -.331E-12 0.532E+02 -.468E+02 0.116E-12 -.608E+02 0.274E+01 0.000E+00 0.764E+01 0.372E-03 0.348E-14 -.119E-03 -.391E+02 0.391E-12 -.180E+03 0.402E+02 0.206E-13 0.187E+03 -.956E+00 0.000E+00 -.701E+01 0.177E-02 -.120E-12 -.458E-03 0.935E+02 0.297E-12 -.115E+03 -.100E+03 0.622E-13 0.120E+03 0.668E+01 0.000E+00 -.520E+01 0.150E-03 -.290E-12 -.125E-03 -.105E+03 -.673E-13 -.534E+02 0.113E+03 0.365E-13 0.497E+02 -.767E+01 0.000E+00 0.367E+01 0.228E-03 -.157E-12 -.227E-03 -.507E+02 0.219E+02 0.966E+02 0.558E+02 -.243E+02 -.928E+02 -.510E+01 0.235E+01 -.382E+01 -.155E-03 0.289E-03 -.812E-04 -.507E+02 -.219E+02 0.966E+02 0.558E+02 0.243E+02 -.928E+02 -.510E+01 -.235E+01 -.382E+01 -.155E-03 -.289E-03 -.812E-04 0.199E+02 0.490E+02 0.193E+03 -.219E+02 -.552E+02 -.197E+03 0.210E+01 0.611E+01 0.399E+01 -.241E-04 0.349E-03 0.252E-04 0.199E+02 -.490E+02 0.193E+03 -.219E+02 0.552E+02 -.197E+03 0.210E+01 -.611E+01 0.399E+01 -.241E-04 -.349E-03 0.252E-04 0.630E+02 -.189E+02 -.166E+03 -.697E+02 0.171E+02 0.170E+03 0.667E+01 0.185E+01 -.439E+01 0.161E-03 0.936E-03 0.448E-03 0.630E+02 0.189E+02 -.166E+03 -.697E+02 -.171E+02 0.170E+03 0.667E+01 -.185E+01 -.439E+01 0.161E-03 -.936E-03 0.448E-03 -.943E+01 -.460E+02 -.162E+03 0.152E+02 0.494E+02 0.166E+03 -.575E+01 -.337E+01 -.383E+01 -.289E-03 0.337E-03 -.238E-03 -.943E+01 0.460E+02 -.162E+03 0.152E+02 -.494E+02 0.166E+03 -.575E+01 0.337E+01 -.383E+01 -.289E-03 -.337E-03 -.238E-03 0.446E+02 0.158E+02 -.189E+03 -.492E+02 -.132E+02 0.195E+03 0.459E+01 -.266E+01 -.621E+01 -.515E-03 0.285E-04 -.972E-03 0.446E+02 -.158E+02 -.189E+03 -.492E+02 0.132E+02 0.195E+03 0.459E+01 0.266E+01 -.621E+01 -.515E-03 -.285E-04 -.972E-03 -.116E+02 0.500E+02 -.134E+03 0.172E+02 -.532E+02 0.136E+03 -.560E+01 0.316E+01 -.223E+01 -.142E-03 0.950E-04 -.373E-03 -.116E+02 -.500E+02 -.134E+03 0.172E+02 0.532E+02 0.136E+03 -.560E+01 -.316E+01 -.223E+01 -.142E-03 -.950E-04 -.373E-03 0.177E+02 0.693E+02 0.167E+03 -.190E+02 -.769E+02 -.169E+03 0.128E+01 0.755E+01 0.166E+01 0.317E-03 0.261E-03 0.235E-03 0.177E+02 -.693E+02 0.167E+03 -.190E+02 0.769E+02 -.169E+03 0.128E+01 -.755E+01 0.166E+01 0.317E-03 -.261E-03 0.235E-03 0.457E+02 -.371E+02 0.198E+03 -.502E+02 0.420E+02 -.202E+03 0.441E+01 -.488E+01 0.435E+01 0.352E-03 -.286E-03 0.337E-03 0.457E+02 0.371E+02 0.198E+03 -.502E+02 -.420E+02 -.202E+03 0.441E+01 0.488E+01 0.435E+01 0.352E-03 0.286E-03 0.337E-03 -.169E+02 0.388E-12 0.146E+03 0.197E+02 0.204E-12 -.153E+03 -.278E+01 0.000E+00 0.679E+01 0.370E-03 0.276E-12 0.253E-03 0.635E+02 0.220E-12 -.207E+03 -.709E+02 0.873E-14 0.211E+03 0.746E+01 0.000E+00 -.401E+01 0.206E-02 -.131E-12 0.101E-02 0.849E+02 0.492E-12 0.524E+02 -.931E+02 0.124E-12 -.530E+02 0.820E+01 0.000E+00 0.565E+00 0.566E-03 0.913E-13 -.174E-03 -.814E+02 0.673E-13 -.209E+03 0.878E+02 0.103E-13 0.214E+03 -.641E+01 0.000E+00 -.557E+01 0.230E-02 -.116E-12 -.167E-02 ----------------------------------------------------------------------------------------------- 0.660E+02 -.372E-11 0.130E+03 -.526E-12 0.624E-13 -.477E-11 -.659E+02 0.000E+00 -.130E+03 -.829E-01 0.125E-10 0.276E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.94020 8.02780 1.57029 0.005380 0.000000 -0.013029 4.45633 8.02780 4.09042 -0.002746 0.000000 -0.004994 5.59062 13.19623 4.55738 -0.003545 -0.000066 0.000371 5.59062 2.85937 4.55738 -0.003545 0.000066 0.000371 0.02773 0.00000 4.20598 0.000760 0.000000 -0.000558 3.41875 0.00000 1.34082 -0.003475 0.000000 0.001130 2.87421 4.95433 2.18337 0.002376 -0.002031 -0.000165 2.87421 11.10127 2.18337 0.002376 0.002031 -0.000165 8.87887 12.18106 3.26233 -0.002143 0.011211 0.009486 8.87887 3.87454 3.26233 -0.002143 -0.011211 0.009486 1.39589 12.18803 7.97638 -0.000338 0.003285 -0.001164 1.39589 3.86757 7.97638 -0.000338 -0.003285 -0.001164 8.39651 0.00000 8.23604 -0.010726 0.000000 -0.005967 3.46410 8.02780 7.98199 0.005371 0.000000 0.001460 6.15878 11.80411 8.21305 -0.004317 0.004109 -0.008648 6.15878 4.25149 8.21305 -0.004317 -0.004109 -0.008648 8.52782 13.35488 6.15764 0.033794 0.005077 -0.010687 8.52782 2.70072 6.15764 0.033794 -0.005077 -0.010687 3.78812 10.75442 5.94576 0.008241 -0.005840 0.002091 3.78812 5.30118 5.94576 0.008241 0.005840 0.002091 8.52515 13.27981 9.90153 0.011119 0.018560 0.017229 8.52515 2.77579 9.90153 0.011119 -0.018560 0.017229 3.56388 10.76217 9.81694 -0.004407 -0.017564 -0.000419 3.56388 5.29343 9.81694 -0.004407 0.017564 -0.000419 1.37858 8.02780 2.79297 -0.003160 0.000000 -0.010912 7.54629 8.02780 4.89828 0.003635 0.000000 -0.000198 2.76980 14.11991 3.69252 0.002074 -0.000398 0.001859 2.76980 1.93569 3.69252 0.002074 0.000398 0.001859 6.45465 0.00000 1.99305 0.000805 0.000000 -0.001217 0.41598 0.00000 1.02428 -0.003063 0.000000 0.002182 5.69510 5.70505 1.17803 -0.004857 0.004022 -0.002140 5.69510 10.35055 1.17803 -0.004857 -0.004022 -0.002140 4.74975 11.66802 6.60043 -0.008493 -0.001405 -0.014770 4.74975 4.38758 6.60043 -0.008493 0.001405 -0.014770 9.49039 12.27983 6.44397 -0.016304 0.015030 -0.011640 9.49039 3.77577 6.44397 -0.016304 -0.015030 -0.011640 7.18638 13.05733 6.66112 -0.006403 -0.007814 0.012289 7.18638 2.99827 6.66112 -0.006403 0.007814 0.012289 9.03204 14.68079 6.61341 0.004154 -0.003617 -0.001427 9.03204 1.37481 6.61341 0.004154 0.003617 -0.001427 3.97112 9.36159 6.40907 0.005709 -0.029672 0.006559 3.97112 6.69401 6.40907 0.005709 0.029672 0.006559 2.37876 11.21900 6.19558 -0.032175 0.030765 0.029885 2.37876 4.83660 6.19558 -0.032175 -0.030765 0.029885 8.41815 13.48516 4.62969 0.009172 -0.017434 -0.003987 8.41815 2.57044 4.62969 0.009172 0.017434 -0.003987 4.03390 10.78065 4.46613 0.024018 0.002147 -0.013414 4.03390 5.27495 4.46613 0.024018 -0.002147 -0.013414 1.50079 8.02780 7.11421 -0.002896 0.000000 -0.006024 7.79943 10.49929 3.20768 0.039009 0.024330 -0.005103 7.79943 5.55631 3.20768 0.039009 -0.024330 -0.005103 2.08948 14.02469 7.10544 -0.003543 -0.001120 0.004893 2.08948 2.03091 7.10544 -0.003543 0.001120 0.004893 7.29345 10.13683 7.49694 0.003828 0.004289 0.026441 7.29345 5.91877 7.49694 0.003828 -0.004289 0.026441 0.80602 10.99484 4.00919 -0.025136 0.009191 -0.033944 0.80602 5.06076 4.00919 -0.025136 -0.009191 -0.033944 2.96920 11.99371 9.16542 -0.008835 0.003698 0.004141 2.96920 4.06189 9.16542 -0.008835 -0.003698 0.004141 7.74912 12.06739 9.42940 -0.000840 -0.014386 0.022781 7.74912 3.98821 9.42940 -0.000840 0.014386 0.022781 0.24403 13.24336 9.20352 0.003448 0.002593 0.009396 0.24403 2.81224 9.20352 0.003448 -0.002593 0.009396 7.77356 14.50498 9.38200 -0.000739 0.020156 -0.005074 7.77356 1.55062 9.38200 -0.000739 -0.020156 -0.005074 2.84802 9.56816 9.15299 0.001647 0.004971 -0.003750 2.84802 6.48744 9.15299 0.001647 -0.004971 -0.003750 4.99863 10.71125 9.41839 0.006459 -0.003239 0.008531 4.99863 5.34435 9.41839 0.006459 0.003239 0.008531 8.64921 13.32258 11.33617 -0.010712 -0.016089 -0.045194 8.64921 2.73302 11.33617 -0.010712 0.016089 -0.045194 3.36818 10.73927 11.23990 -0.001367 0.005347 0.002912 3.36818 5.31633 11.23990 -0.001367 -0.005347 0.002912 5.35478 8.02780 8.71505 0.031376 0.000000 -0.025238 6.51803 0.00000 7.33401 -0.008705 0.000000 0.000343 0.74691 0.00000 8.81717 -0.003473 0.000000 -0.012972 0.59323 2.95739 2.00670 -0.024433 0.022444 -0.008155 0.59323 13.09821 2.00670 -0.024433 -0.022444 -0.008155 5.28539 13.63532 8.72985 0.000527 -0.004859 0.001363 5.28539 2.42028 8.72985 0.000527 0.004859 0.001363 0.41960 10.38735 8.61776 -0.003059 0.005727 0.006661 0.41960 5.66825 8.61776 -0.003059 -0.005727 0.006661 7.29574 3.11139 2.06191 -0.005980 0.002828 -0.002020 7.29574 12.94421 2.06191 -0.005980 -0.002828 -0.002020 5.34534 0.00000 4.81255 -0.028313 0.000000 0.013282 0.97870 0.00000 11.40008 -0.027994 0.000000 0.033090 1.27782 8.02780 6.17142 -0.003313 0.000000 -0.003254 0.66800 8.02780 7.61460 -0.012817 0.000000 0.015426 6.95233 10.45871 2.66124 -0.032345 -0.001114 -0.021647 6.95233 5.59689 2.66124 -0.032345 0.001114 -0.021647 7.76132 9.78134 3.89943 -0.000165 -0.021158 0.019218 7.76132 6.27426 3.89943 -0.000165 0.021158 0.019218 2.40073 13.83817 6.19781 -0.000581 -0.002597 -0.007070 2.40073 2.21743 6.19781 -0.000581 0.002597 -0.007070 1.19886 14.44356 6.99901 0.001390 0.008401 0.003219 1.19886 1.61204 6.99901 0.001390 -0.008401 0.003219 8.25278 10.25216 7.68517 0.018129 0.002135 0.001223 8.25278 5.80344 7.68517 0.018129 -0.002135 0.001223 7.21783 9.68474 6.63686 0.013342 -0.013425 -0.024674 7.21783 6.37086 6.63686 0.013342 0.013425 -0.024674 0.79814 10.02216 3.85465 0.001719 -0.015004 -0.002565 0.79814 6.03344 3.85465 0.001719 0.015004 -0.002565 1.31535 11.14419 4.87127 0.023498 0.010417 0.034126 1.31535 4.91141 4.87127 0.023498 -0.010417 0.034126 5.46249 8.02780 9.68036 0.008960 0.000000 -0.009703 6.24356 8.02780 8.32772 -0.038130 0.000000 0.014329 6.17220 0.00000 6.41698 0.002020 0.000000 -0.010055 0.89952 0.00000 9.81304 0.012103 0.000000 0.025457 5.74037 0.00000 7.91634 -0.001616 0.000000 0.007927 1.62258 0.00000 8.40375 -0.004418 0.000000 0.001629 1.35168 2.59936 2.57519 0.019185 -0.012513 0.012966 1.35168 13.45624 2.57519 0.019185 0.012513 0.012966 0.32127 2.14618 1.49455 -0.002974 -0.007087 -0.006139 0.32127 13.90942 1.49455 -0.002974 0.007087 -0.006139 4.50497 13.42413 9.28544 0.006722 0.001063 -0.003108 4.50497 2.63147 9.28544 0.006722 -0.001063 -0.003108 6.01178 14.06685 9.25442 -0.011792 -0.005861 -0.001275 6.01178 1.98875 9.25442 -0.011792 0.005861 -0.001275 9.48764 10.70003 9.38097 0.011981 -0.000817 0.001882 9.48764 5.35557 9.38097 0.011981 0.000817 0.001882 1.25450 9.92587 8.97004 0.002319 -0.004274 0.001539 1.25450 6.12973 8.97004 0.002319 0.004274 0.001539 7.11806 2.16379 1.83670 -0.000040 0.006167 0.001188 7.11806 13.89181 1.83670 -0.000040 -0.006167 0.001188 6.73391 3.70557 1.50748 0.001951 -0.003529 0.005681 6.73391 12.35003 1.50748 0.001951 0.003529 0.005681 5.69851 0.00000 3.87789 0.002508 0.000000 -0.004121 0.13596 0.00000 11.88517 0.009107 0.000000 -0.019505 4.37118 0.00000 4.72361 0.022252 0.000000 0.005216 1.69485 0.00000 12.05253 -0.030004 0.000000 -0.013225 ----------------------------------------------------------------------------------- total drift: -0.026072 0.000000 0.012622 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4693985428 eV energy without entropy= -680.4693985428 energy(sigma->0) = -680.46939854 d Force = 0.1000878E-03[ 0.214E-04, 0.179E-03] d Energy = 0.1040285E-03-0.394E-05 d Force = 0.2244897E+01[ 0.225E+01, 0.224E+01] d Ewald = 0.2244896E+01 0.130E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4827043E-03 (-0.1177431E-01) number of electron 560.0000005 magnetization augmentation part 34.9611541 magnetization free energy = -0.670937862775E+03 energy without entropy= -0.670937862775E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.2152489E-03 (-0.2452119E-03) number of electron 560.0000005 magnetization augmentation part 34.9610009 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9417 0.9417 free energy = -0.670938078024E+03 energy without entropy= -0.670938078024E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.9237767E-05 (-0.5671346E-05) number of electron 560.0000005 magnetization augmentation part 34.9610009 magnetization free energy = -0.670938068786E+03 energy without entropy= -0.670938068786E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1010 2 -39.8134 3 -39.5851 4 -39.5851 5 -39.9225 6 -40.5837 7 -40.4977 8 -40.4977 9 -44.2149 10 -44.2149 11 -42.3990 12 -42.3990 13 -42.3466 14 -42.3771 15 -42.3140 16 -42.3140 17 -99.0796 18 -99.0796 19 -98.7348 20 -98.7348 21 -97.1143 22 -97.1143 23 -97.2081 24 -97.2081 25 -98.1802 26 -98.3729 27 -98.1886 28 -98.1886 29 -98.1014 30 -97.5057 31 -98.1326 32 -98.1326 33 -78.2770 34 -78.2770 35 -78.5313 36 -78.5313 37 -78.5237 38 -78.5237 39 -78.6912 40 -78.6912 41 -78.2807 42 -78.2807 43 -78.4189 44 -78.4189 45 -78.9756 46 -78.9756 47 -78.2640 48 -78.2640 49 -79.3937 50 -80.3098 51 -80.3098 52 -78.9193 53 -78.9193 54 -79.0307 55 -79.0307 56 -79.9927 57 -79.9927 58 -77.0150 59 -77.0150 60 -76.8953 61 -76.8953 62 -76.8375 63 -76.8375 64 -77.0009 65 -77.0009 66 -77.1915 67 -77.1915 68 -76.9250 69 -76.9250 70 -76.1966 71 -76.1966 72 -76.2788 73 -76.2788 74 -78.5367 75 -78.6458 76 -77.9899 77 -80.2127 78 -80.2127 79 -78.1484 80 -78.1484 81 -78.5316 82 -78.5316 83 -80.3606 84 -80.3606 85 -79.5654 86 -77.9415 87 -43.4528 88 -43.2248 89 -43.3295 90 -43.3295 91 -43.5530 92 -43.5530 93 -42.7841 94 -42.7841 95 -42.4230 96 -42.4230 97 -42.4491 98 -42.4491 99 -42.9158 100 -42.9158 101 -43.6432 102 -43.6432 103 -42.6588 104 -42.6588 105 -42.3534 106 -42.4970 107 -42.3632 108 -40.8769 109 -42.5822 110 -42.2770 111 -43.2292 112 -43.2292 113 -43.4031 114 -43.4031 115 -41.7437 116 -41.7437 117 -41.4318 118 -41.4318 119 -42.1478 120 -42.1478 121 -41.3604 122 -41.3604 123 -43.6761 124 -43.6761 125 -43.7829 126 -43.7829 127 -42.9038 128 -41.7339 129 -43.4357 130 -42.0125 E-fermi : -2.6600 XC(G=0): -3.8807 alpha+bet : -3.0568 Fermi energy: -2.6599829920 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8018 2.00000 2 -33.2987 2.00000 3 -33.2201 2.00000 4 -33.2200 2.00000 5 -32.6384 2.00000 6 -32.5414 2.00000 7 -32.3279 2.00000 8 -32.3274 2.00000 9 -27.5077 2.00000 10 -27.5006 2.00000 11 -27.1058 2.00000 12 -27.0981 2.00000 13 -25.5679 2.00000 14 -25.5615 2.00000 15 -25.4594 2.00000 16 -25.4538 2.00000 17 -25.0008 2.00000 18 -24.9989 2.00000 19 -24.7990 2.00000 20 -24.7962 2.00000 21 -24.7588 2.00000 22 -24.7570 2.00000 23 -24.5170 2.00000 24 -24.5152 2.00000 25 -24.2371 2.00000 26 -24.1136 2.00000 27 -23.7442 2.00000 28 -23.7149 2.00000 29 -23.7076 2.00000 30 -23.6922 2.00000 31 -23.4050 2.00000 32 -23.3527 2.00000 33 -23.3408 2.00000 34 -23.3076 2.00000 35 -23.3059 2.00000 36 -23.2588 2.00000 37 -23.1967 2.00000 38 -23.1811 2.00000 39 -23.0917 2.00000 40 -23.0851 2.00000 41 -23.0198 2.00000 42 -22.9631 2.00000 43 -22.9112 2.00000 44 -22.8948 2.00000 45 -22.8506 2.00000 46 -22.7707 2.00000 47 -22.7664 2.00000 48 -22.7514 2.00000 49 -22.7452 2.00000 50 -22.4093 2.00000 51 -21.4924 2.00000 52 -21.4818 2.00000 53 -21.4126 2.00000 54 -21.4081 2.00000 55 -21.3641 2.00000 56 -21.3488 2.00000 57 -21.3291 2.00000 58 -21.3082 2.00000 59 -21.2741 2.00000 60 -21.2658 2.00000 61 -21.2481 2.00000 62 -21.2312 2.00000 63 -18.0063 2.00000 64 -17.8905 2.00000 65 -17.8216 2.00000 66 -17.7864 2.00000 67 -17.7702 2.00000 68 -17.6793 2.00000 69 -17.6650 2.00000 70 -17.3159 2.00000 71 -17.2424 2.00000 72 -17.1750 2.00000 73 -17.1514 2.00000 74 -16.8272 2.00000 75 -16.7819 2.00000 76 -16.7633 2.00000 77 -16.7372 2.00000 78 -16.7225 2.00000 79 -16.7137 2.00000 80 -16.6495 2.00000 81 -16.6478 2.00000 82 -16.5371 2.00000 83 -16.1651 2.00000 84 -16.1547 2.00000 85 -16.0770 2.00000 86 -16.0664 2.00000 87 -16.0420 2.00000 88 -16.0230 2.00000 89 -15.8898 2.00000 90 -15.8726 2.00000 91 -15.8510 2.00000 92 -15.8436 2.00000 93 -15.8314 2.00000 94 -15.8260 2.00000 95 -13.4737 2.00000 96 -13.3187 2.00000 97 -13.2023 2.00000 98 -13.1184 2.00000 99 -12.9959 2.00000 100 -12.8265 2.00000 101 -12.6597 2.00000 102 -12.5626 2.00000 103 -12.4119 2.00000 104 -12.3623 2.00000 105 -12.2405 2.00000 106 -12.2262 2.00000 107 -12.1847 2.00000 108 -12.0262 2.00000 109 -11.8541 2.00000 110 -11.8439 2.00000 111 -11.7334 2.00000 112 -11.6684 2.00000 113 -11.6612 2.00000 114 -11.6039 2.00000 115 -11.5448 2.00000 116 -11.3582 2.00000 117 -11.3190 2.00000 118 -11.1738 2.00000 119 -11.0909 2.00000 120 -11.0247 2.00000 121 -10.9636 2.00000 122 -10.9559 2.00000 123 -10.8898 2.00000 124 -10.8486 2.00000 125 -10.7567 2.00000 126 -10.7506 2.00000 127 -10.7023 2.00000 128 -10.6594 2.00000 129 -10.5966 2.00000 130 -10.5885 2.00000 131 -10.4977 2.00000 132 -10.4066 2.00000 133 -10.4060 2.00000 134 -10.2136 2.00000 135 -10.1724 2.00000 136 -10.0967 2.00000 137 -10.0820 2.00000 138 -10.0535 2.00000 139 -9.9617 2.00000 140 -9.9373 2.00000 141 -9.6953 2.00000 142 -9.6570 2.00000 143 -9.5372 2.00000 144 -9.4244 2.00000 145 -9.3726 2.00000 146 -9.3719 2.00000 147 -9.3522 2.00000 148 -9.2777 2.00000 149 -9.2395 2.00000 150 -8.9786 2.00000 151 -8.9689 2.00000 152 -8.9071 2.00000 153 -8.8930 2.00000 154 -8.7087 2.00000 155 -8.4084 2.00000 156 -8.3670 2.00000 157 -8.3532 2.00000 158 -8.3165 2.00000 159 -8.2214 2.00000 160 -8.1612 2.00000 161 -8.0485 2.00000 162 -8.0077 2.00000 163 -7.9674 2.00000 164 -7.8995 2.00000 165 -7.8930 2.00000 166 -7.8396 2.00000 167 -7.8059 2.00000 168 -7.7713 2.00000 169 -7.7383 2.00000 170 -7.6613 2.00000 171 -7.6578 2.00000 172 -7.5850 2.00000 173 -7.5062 2.00000 174 -7.4548 2.00000 175 -7.4477 2.00000 176 -7.3358 2.00000 177 -7.3276 2.00000 178 -7.2878 2.00000 179 -7.2845 2.00000 180 -7.2459 2.00000 181 -7.2221 2.00000 182 -7.2029 2.00000 183 -7.1751 2.00000 184 -7.1071 2.00000 185 -7.0758 2.00000 186 -7.0643 2.00000 187 -6.9997 2.00000 188 -6.9804 2.00000 189 -6.9287 2.00000 190 -6.9070 2.00000 191 -6.9024 2.00000 192 -6.8353 2.00000 193 -6.7587 2.00000 194 -6.7117 2.00000 195 -6.6955 2.00000 196 -6.6508 2.00000 197 -6.6156 2.00000 198 -6.5437 2.00000 199 -6.4461 2.00000 200 -6.4280 2.00000 201 -6.4280 2.00000 202 -6.3461 2.00000 203 -6.2413 2.00000 204 -6.2272 2.00000 205 -6.2033 2.00000 206 -6.1322 2.00000 207 -6.1173 2.00000 208 -6.0894 2.00000 209 -6.0803 2.00000 210 -6.0664 2.00000 211 -6.0531 2.00000 212 -6.0294 2.00000 213 -6.0266 2.00000 214 -6.0111 2.00000 215 -6.0106 2.00000 216 -5.9795 2.00000 217 -5.9539 2.00000 218 -5.9337 2.00000 219 -5.9225 2.00000 220 -5.8859 2.00000 221 -5.8818 2.00000 222 -5.8806 2.00000 223 -5.8277 2.00000 224 -5.8153 2.00000 225 -5.7877 2.00000 226 -5.7790 2.00000 227 -5.7645 2.00000 228 -5.7355 2.00000 229 -5.7085 2.00000 230 -5.6864 2.00000 231 -5.6589 2.00000 232 -5.6392 2.00000 233 -5.6298 2.00000 234 -5.5414 2.00000 235 -5.5153 2.00000 236 -5.4660 2.00000 237 -5.4076 2.00000 238 -5.3156 2.00000 239 -5.2891 2.00000 240 -5.2587 2.00000 241 -5.2105 2.00000 242 -5.1814 2.00000 243 -5.1551 2.00000 244 -5.1418 2.00000 245 -5.1354 2.00000 246 -5.1014 2.00000 247 -5.0937 2.00000 248 -5.0853 2.00000 249 -5.0612 2.00000 250 -5.0440 2.00000 251 -5.0193 2.00000 252 -5.0150 2.00000 253 -4.9925 2.00000 254 -4.9914 2.00000 255 -4.9669 2.00000 256 -4.9228 2.00000 257 -4.8762 2.00000 258 -4.8275 2.00000 259 -4.8107 2.00000 260 -4.7923 2.00000 261 -4.7879 2.00000 262 -4.7395 2.00000 263 -4.7332 2.00000 264 -4.7039 2.00000 265 -4.6801 2.00000 266 -4.5747 2.00000 267 -4.4728 2.00000 268 -4.3499 2.00000 269 -3.8974 2.00000 270 -3.7252 2.00000 271 -3.6131 2.00000 272 -3.4742 2.00000 273 -3.1386 2.00000 274 -3.0846 2.00000 275 -3.0844 2.00000 276 -3.0555 2.00000 277 -3.0336 2.00000 278 -2.9530 2.00000 279 -2.9253 2.00000 280 -2.9084 2.00000 281 -0.5644 0.00000 282 0.2189 0.00000 283 0.2561 0.00000 284 0.6991 0.00000 285 1.1251 0.00000 286 1.1737 0.00000 287 1.1987 0.00000 288 1.3588 0.00000 289 1.4609 0.00000 290 1.5520 0.00000 291 1.7232 0.00000 292 1.7567 0.00000 293 1.8171 0.00000 294 1.8530 0.00000 295 1.9741 0.00000 296 2.0404 0.00000 297 2.0856 0.00000 298 2.1807 0.00000 299 2.2359 0.00000 300 2.2514 0.00000 301 2.3454 0.00000 302 2.3817 0.00000 303 2.4372 0.00000 304 2.4731 0.00000 305 2.5765 0.00000 306 2.6371 0.00000 307 2.6957 0.00000 308 2.7794 0.00000 309 2.7919 0.00000 310 2.8044 0.00000 311 2.8532 0.00000 312 2.8672 0.00000 313 2.9040 0.00000 314 2.9651 0.00000 315 3.0495 0.00000 316 3.0540 0.00000 317 3.1381 0.00000 318 3.1644 0.00000 319 3.1782 0.00000 320 3.1953 0.00000 321 3.2860 0.00000 322 3.2877 0.00000 323 3.3383 0.00000 324 3.3786 0.00000 325 3.4225 0.00000 326 3.4254 0.00000 327 3.5013 0.00000 328 3.5016 0.00000 329 3.5542 0.00000 330 3.5558 0.00000 331 3.6106 0.00000 332 3.6657 0.00000 333 3.6691 0.00000 334 3.7165 0.00000 335 3.7240 0.00000 336 3.7493 0.00000 337 3.7837 0.00000 338 3.8233 0.00000 339 3.8727 0.00000 340 3.8913 0.00000 341 3.9300 0.00000 342 3.9340 0.00000 343 3.9890 0.00000 344 4.0143 0.00000 345 4.0227 0.00000 346 4.0456 0.00000 347 4.0553 0.00000 348 4.0855 0.00000 349 4.1169 0.00000 350 4.1281 0.00000 351 4.1796 0.00000 352 4.1799 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8018 2.00000 2 -33.2987 2.00000 3 -33.2201 2.00000 4 -33.2200 2.00000 5 -32.6384 2.00000 6 -32.5414 2.00000 7 -32.3279 2.00000 8 -32.3274 2.00000 9 -27.5077 2.00000 10 -27.5005 2.00000 11 -27.1060 2.00000 12 -27.0983 2.00000 13 -25.5671 2.00000 14 -25.5608 2.00000 15 -25.4602 2.00000 16 -25.4546 2.00000 17 -25.0009 2.00000 18 -24.9990 2.00000 19 -24.7991 2.00000 20 -24.7962 2.00000 21 -24.7589 2.00000 22 -24.7571 2.00000 23 -24.5166 2.00000 24 -24.5148 2.00000 25 -24.2371 2.00000 26 -24.1137 2.00000 27 -23.7432 2.00000 28 -23.7140 2.00000 29 -23.7102 2.00000 30 -23.6944 2.00000 31 -23.4044 2.00000 32 -23.3518 2.00000 33 -23.3384 2.00000 34 -23.3082 2.00000 35 -23.3049 2.00000 36 -23.2585 2.00000 37 -23.1969 2.00000 38 -23.1814 2.00000 39 -23.0894 2.00000 40 -23.0838 2.00000 41 -23.0198 2.00000 42 -22.9643 2.00000 43 -22.9137 2.00000 44 -22.8963 2.00000 45 -22.8505 2.00000 46 -22.7702 2.00000 47 -22.7657 2.00000 48 -22.7523 2.00000 49 -22.7461 2.00000 50 -22.4093 2.00000 51 -21.4893 2.00000 52 -21.4790 2.00000 53 -21.4012 2.00000 54 -21.3997 2.00000 55 -21.3673 2.00000 56 -21.3497 2.00000 57 -21.3388 2.00000 58 -21.3168 2.00000 59 -21.2763 2.00000 60 -21.2678 2.00000 61 -21.2477 2.00000 62 -21.2311 2.00000 63 -18.0097 2.00000 64 -17.8906 2.00000 65 -17.8219 2.00000 66 -17.7795 2.00000 67 -17.7705 2.00000 68 -17.6878 2.00000 69 -17.6736 2.00000 70 -17.3154 2.00000 71 -17.2421 2.00000 72 -17.1504 2.00000 73 -17.1435 2.00000 74 -16.8271 2.00000 75 -16.7816 2.00000 76 -16.7632 2.00000 77 -16.7365 2.00000 78 -16.7227 2.00000 79 -16.7153 2.00000 80 -16.6483 2.00000 81 -16.6472 2.00000 82 -16.5576 2.00000 83 -16.1641 2.00000 84 -16.1553 2.00000 85 -16.0772 2.00000 86 -16.0679 2.00000 87 -16.0427 2.00000 88 -16.0229 2.00000 89 -15.8891 2.00000 90 -15.8730 2.00000 91 -15.8509 2.00000 92 -15.8417 2.00000 93 -15.8321 2.00000 94 -15.8261 2.00000 95 -13.4249 2.00000 96 -13.2682 2.00000 97 -13.1932 2.00000 98 -13.1225 2.00000 99 -13.0559 2.00000 100 -12.9088 2.00000 101 -12.6561 2.00000 102 -12.5623 2.00000 103 -12.4088 2.00000 104 -12.3601 2.00000 105 -12.2415 2.00000 106 -12.2258 2.00000 107 -12.1851 2.00000 108 -12.0240 2.00000 109 -11.8790 2.00000 110 -11.8733 2.00000 111 -11.7515 2.00000 112 -11.6572 2.00000 113 -11.6270 2.00000 114 -11.5338 2.00000 115 -11.5286 2.00000 116 -11.3525 2.00000 117 -11.3269 2.00000 118 -11.1993 2.00000 119 -11.1005 2.00000 120 -11.0632 2.00000 121 -10.9304 2.00000 122 -10.9043 2.00000 123 -10.8962 2.00000 124 -10.8459 2.00000 125 -10.8027 2.00000 126 -10.8002 2.00000 127 -10.7437 2.00000 128 -10.6600 2.00000 129 -10.5846 2.00000 130 -10.5712 2.00000 131 -10.4405 2.00000 132 -10.4217 2.00000 133 -10.3788 2.00000 134 -10.1774 2.00000 135 -10.1669 2.00000 136 -10.0910 2.00000 137 -10.0894 2.00000 138 -10.0565 2.00000 139 -9.9748 2.00000 140 -9.9327 2.00000 141 -9.7148 2.00000 142 -9.6797 2.00000 143 -9.5478 2.00000 144 -9.4278 2.00000 145 -9.4108 2.00000 146 -9.3570 2.00000 147 -9.3128 2.00000 148 -9.2760 2.00000 149 -9.1296 2.00000 150 -9.0418 2.00000 151 -8.9746 2.00000 152 -8.9415 2.00000 153 -8.8901 2.00000 154 -8.6830 2.00000 155 -8.4536 2.00000 156 -8.4069 2.00000 157 -8.3787 2.00000 158 -8.2917 2.00000 159 -8.2149 2.00000 160 -8.1570 2.00000 161 -7.9935 2.00000 162 -7.9863 2.00000 163 -7.9581 2.00000 164 -7.9525 2.00000 165 -7.9197 2.00000 166 -7.8406 2.00000 167 -7.7712 2.00000 168 -7.7634 2.00000 169 -7.7322 2.00000 170 -7.6455 2.00000 171 -7.6363 2.00000 172 -7.5728 2.00000 173 -7.4987 2.00000 174 -7.4857 2.00000 175 -7.4735 2.00000 176 -7.4121 2.00000 177 -7.3933 2.00000 178 -7.2853 2.00000 179 -7.2341 2.00000 180 -7.2113 2.00000 181 -7.1770 2.00000 182 -7.1620 2.00000 183 -7.1215 2.00000 184 -7.0805 2.00000 185 -7.0613 2.00000 186 -7.0452 2.00000 187 -7.0230 2.00000 188 -6.9430 2.00000 189 -6.9389 2.00000 190 -6.8930 2.00000 191 -6.8914 2.00000 192 -6.8182 2.00000 193 -6.8160 2.00000 194 -6.7230 2.00000 195 -6.7207 2.00000 196 -6.6988 2.00000 197 -6.6635 2.00000 198 -6.5413 2.00000 199 -6.4566 2.00000 200 -6.4015 2.00000 201 -6.3508 2.00000 202 -6.3137 2.00000 203 -6.2771 2.00000 204 -6.2254 2.00000 205 -6.1948 2.00000 206 -6.1518 2.00000 207 -6.1112 2.00000 208 -6.0911 2.00000 209 -6.0562 2.00000 210 -6.0484 2.00000 211 -6.0350 2.00000 212 -6.0345 2.00000 213 -6.0245 2.00000 214 -6.0046 2.00000 215 -5.9935 2.00000 216 -5.9911 2.00000 217 -5.9766 2.00000 218 -5.9622 2.00000 219 -5.9371 2.00000 220 -5.9114 2.00000 221 -5.8758 2.00000 222 -5.8665 2.00000 223 -5.8525 2.00000 224 -5.8148 2.00000 225 -5.7926 2.00000 226 -5.7734 2.00000 227 -5.7684 2.00000 228 -5.7569 2.00000 229 -5.7249 2.00000 230 -5.6965 2.00000 231 -5.6806 2.00000 232 -5.6298 2.00000 233 -5.6098 2.00000 234 -5.5016 2.00000 235 -5.4853 2.00000 236 -5.4619 2.00000 237 -5.3945 2.00000 238 -5.3380 2.00000 239 -5.2802 2.00000 240 -5.2737 2.00000 241 -5.1890 2.00000 242 -5.1791 2.00000 243 -5.1702 2.00000 244 -5.1555 2.00000 245 -5.1554 2.00000 246 -5.1180 2.00000 247 -5.1155 2.00000 248 -5.0996 2.00000 249 -5.0820 2.00000 250 -5.0546 2.00000 251 -5.0428 2.00000 252 -5.0163 2.00000 253 -5.0121 2.00000 254 -4.9644 2.00000 255 -4.9150 2.00000 256 -4.9108 2.00000 257 -4.8829 2.00000 258 -4.8782 2.00000 259 -4.8223 2.00000 260 -4.8033 2.00000 261 -4.7814 2.00000 262 -4.7507 2.00000 263 -4.7356 2.00000 264 -4.7040 2.00000 265 -4.6892 2.00000 266 -4.5722 2.00000 267 -4.4720 2.00000 268 -4.3524 2.00000 269 -3.8446 2.00000 270 -3.6789 2.00000 271 -3.6589 2.00000 272 -3.5206 2.00000 273 -3.1418 2.00000 274 -3.0902 2.00000 275 -3.0804 2.00000 276 -3.0617 2.00000 277 -3.0097 2.00000 278 -2.9424 2.00000 279 -2.9394 2.00000 280 -2.9210 2.00000 281 -0.0735 0.00000 282 -0.0395 0.00000 283 0.5456 0.00000 284 0.7162 0.00000 285 0.7469 0.00000 286 0.9020 0.00000 287 0.9326 0.00000 288 1.2249 0.00000 289 1.6100 0.00000 290 1.7094 0.00000 291 1.7205 0.00000 292 1.7739 0.00000 293 1.8634 0.00000 294 1.8870 0.00000 295 1.9696 0.00000 296 2.0791 0.00000 297 2.1152 0.00000 298 2.1465 0.00000 299 2.2238 0.00000 300 2.3479 0.00000 301 2.3754 0.00000 302 2.4194 0.00000 303 2.5114 0.00000 304 2.5472 0.00000 305 2.5890 0.00000 306 2.6389 0.00000 307 2.6862 0.00000 308 2.6881 0.00000 309 2.7692 0.00000 310 2.7964 0.00000 311 2.8304 0.00000 312 2.8950 0.00000 313 2.9158 0.00000 314 2.9978 0.00000 315 3.0311 0.00000 316 3.0844 0.00000 317 3.1661 0.00000 318 3.1709 0.00000 319 3.2180 0.00000 320 3.2262 0.00000 321 3.2406 0.00000 322 3.2649 0.00000 323 3.2701 0.00000 324 3.3554 0.00000 325 3.3840 0.00000 326 3.4203 0.00000 327 3.4493 0.00000 328 3.4715 0.00000 329 3.5322 0.00000 330 3.5758 0.00000 331 3.6059 0.00000 332 3.6452 0.00000 333 3.6698 0.00000 334 3.7255 0.00000 335 3.7462 0.00000 336 3.7534 0.00000 337 3.7723 0.00000 338 3.8018 0.00000 339 3.8028 0.00000 340 3.8121 0.00000 341 3.8686 0.00000 342 3.8917 0.00000 343 3.9101 0.00000 344 3.9269 0.00000 345 3.9681 0.00000 346 4.0440 0.00000 347 4.0463 0.00000 348 4.0792 0.00000 349 4.1088 0.00000 350 4.1154 0.00000 351 4.1626 0.00000 352 4.1685 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.095 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.095 -1.335 0.000 0.003 -0.002 0.000 0.003 -0.002 0.000 0.000 -18.263 0.000 -0.000 -17.963 0.000 -0.000 0.001 0.003 0.000 -18.268 0.007 0.000 -17.968 0.007 -0.001 -0.002 -0.000 0.007 -18.260 -0.000 0.007 -17.961 0.000 0.000 -17.963 0.000 -0.000 -17.662 0.000 -0.000 0.001 0.003 0.000 -17.968 0.007 0.000 -17.666 0.007 -0.001 -0.002 -0.000 0.007 -17.961 -0.000 0.007 -17.659 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 0.000 0.000 0.002 0.000 -0.000 0.002 0.000 -0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.006 0.001 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.021 0.000 -0.047 0.022 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.197 0.000 -0.226 0.093 0.000 0.192 -0.078 0.000 0.000 -0.008 0.007 0.000 0.000 0.000 3.153 0.000 0.000 -1.141 0.000 0.000 0.057 -0.038 0.000 0.000 0.000 0.047 -0.226 0.000 2.631 0.363 0.000 -0.683 -0.292 0.000 0.000 -0.041 0.007 0.007 -0.021 0.093 0.000 0.363 3.157 0.000 -0.292 -1.127 0.000 0.000 -0.015 -0.025 -0.026 0.000 0.000 -1.141 0.000 0.000 1.140 0.000 0.000 -0.049 0.031 0.000 0.000 0.000 -0.047 0.192 0.000 -0.683 -0.292 0.000 0.742 0.222 0.000 0.000 0.032 -0.004 -0.006 0.022 -0.078 0.000 -0.292 -1.127 0.000 0.222 1.108 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.057 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.038 0.000 0.000 0.031 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.041 -0.015 0.000 0.032 0.012 0.000 0.000 0.005 -0.001 -0.000 -0.004 0.007 0.000 0.007 -0.025 0.000 -0.004 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.000 0.000 0.007 -0.026 0.000 -0.006 0.025 0.000 0.000 -0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130487 Edisp (eV): -9.53185 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127517.62291126791.98182************ 0.00000 0.00000 712.29895 Hartree136515.60487136486.49904************ -0.00000 -0.00000 442.34735 E(xc) -2505.57780 -2509.44644 -2506.61984 -0.00000 0.00000 2.13980 Local ************************254883.26054 -0.00000 0.00000 -1105.38534 n-local -683.01949 -691.96480 -680.77209 0.00000 0.00000 -2.74203 augment 154.29722 170.05745 156.08232 0.00000 -0.00000 -2.62135 Kinetic 10153.79635 10374.75912 10180.53947 -0.00000 -0.00000 -46.48697 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.69380 -11.21980 -8.36453 -0.00000 -0.00000 0.42446 ------------------------------------------------------------------------------------- Total -5.15321 -5.84366 -3.58191 0.00000 0.00000 -0.02514 in kB -2.14224 -2.42927 -1.48904 0.00000 0.00000 -0.01045 external pressure = -2.02 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.608E+02 0.297E-11 0.133E+04 0.602E+02 0.691E-12 -.133E+04 0.600E+00 0.000E+00 -.135E+01 -.527E-02 -.294E-11 0.105E-01 -.498E+02 0.304E-11 0.872E+03 0.493E+02 0.238E-11 -.868E+03 0.492E+00 0.000E+00 -.320E+01 0.288E-02 -.102E-11 0.571E-02 0.875E+02 -.649E+02 0.672E+03 -.877E+02 0.645E+02 -.669E+03 0.122E+00 0.377E+00 -.243E+01 0.944E-03 -.129E-02 0.852E-03 0.875E+02 0.649E+02 0.672E+03 -.877E+02 -.645E+02 -.669E+03 0.122E+00 -.377E+00 -.243E+01 0.944E-03 0.129E-02 0.852E-03 -.847E+02 -.223E-11 0.773E+03 0.844E+02 -.107E-11 -.772E+03 0.347E+00 0.000E+00 -.610E+00 -.328E-03 0.983E-12 0.223E-02 -.597E+02 -.440E-11 0.135E+04 0.584E+02 -.596E-12 -.134E+04 0.130E+01 0.000E+00 -.253E+01 0.269E-02 0.189E-11 0.815E-03 -.559E+01 -.458E+02 0.135E+04 0.672E+01 0.462E+02 -.135E+04 -.104E+01 -.419E+00 -.306E+01 0.276E-02 -.153E-02 0.413E-02 -.559E+01 0.458E+02 0.135E+04 0.672E+01 -.462E+02 -.135E+04 -.104E+01 0.419E+00 -.306E+01 0.276E-02 0.153E-02 0.413E-02 -.522E+01 0.212E+02 0.231E+03 0.492E+01 -.205E+02 -.230E+03 0.312E+00 -.635E+00 -.108E+01 -.644E-03 0.510E-03 0.109E-02 -.522E+01 -.212E+02 0.231E+03 0.492E+01 0.205E+02 -.230E+03 0.312E+00 0.635E+00 -.108E+01 -.644E-03 -.510E-03 0.109E-02 -.136E+02 0.645E+01 -.130E+03 0.136E+02 -.585E+01 0.131E+03 0.558E-01 -.597E+00 -.193E+01 -.359E-05 -.196E-03 -.264E-03 -.136E+02 -.645E+01 -.130E+03 0.136E+02 0.585E+01 0.131E+03 0.558E-01 0.597E+00 -.193E+01 -.359E-05 0.196E-03 -.264E-03 0.109E+02 0.375E-12 -.153E+03 -.112E+02 -.301E-12 0.154E+03 0.284E+00 0.000E+00 -.150E+01 -.829E-04 0.370E-12 -.190E-02 0.509E+01 -.879E-12 -.136E+03 -.479E+01 -.788E-12 0.138E+03 -.290E+00 0.000E+00 -.124E+01 -.882E-03 0.863E-13 0.642E-03 -.585E+00 0.185E+02 -.152E+03 0.305E+00 -.184E+02 0.154E+03 0.263E+00 -.672E-01 -.188E+01 -.219E-03 0.234E-03 -.126E-02 -.585E+00 -.185E+02 -.152E+03 0.305E+00 0.184E+02 0.154E+03 0.263E+00 0.672E-01 -.188E+01 -.219E-03 -.234E-03 -.126E-02 0.549E+01 0.270E+02 0.786E+02 -.573E+01 -.290E+02 -.746E+02 0.271E+00 0.202E+01 -.414E+01 -.326E-02 0.375E-02 -.334E-02 0.549E+01 -.270E+02 0.786E+02 -.573E+01 0.290E+02 -.746E+02 0.271E+00 -.202E+01 -.414E+01 -.326E-02 -.375E-02 -.334E-02 -.267E+01 0.124E+02 0.108E+03 0.398E+01 -.130E+02 -.107E+03 -.129E+01 0.600E+00 -.549E+00 -.556E-03 0.166E-02 0.197E-02 -.267E+01 -.124E+02 0.108E+03 0.398E+01 0.130E+02 -.107E+03 -.129E+01 -.600E+00 -.549E+00 -.556E-03 -.166E-02 0.197E-02 0.218E+02 0.432E+02 -.860E+03 -.201E+02 -.437E+02 0.867E+03 -.172E+01 0.506E+00 -.681E+01 0.112E-02 -.174E-02 -.311E-02 0.218E+02 -.432E+02 -.860E+03 -.201E+02 0.437E+02 0.867E+03 -.172E+01 -.506E+00 -.681E+01 0.112E-02 0.174E-02 -.311E-02 -.713E+01 0.155E+02 -.846E+03 0.793E+01 -.142E+02 0.854E+03 -.838E+00 -.133E+01 -.772E+01 -.316E-02 -.205E-02 0.392E-02 -.713E+01 -.155E+02 -.846E+03 0.793E+01 0.142E+02 0.854E+03 -.838E+00 0.133E+01 -.772E+01 -.316E-02 0.205E-02 0.392E-02 0.126E+02 -.290E-11 0.865E+03 -.125E+02 0.107E-11 -.865E+03 -.173E+00 0.000E+00 0.116E+00 -.105E-02 -.234E-11 0.120E-01 -.660E+02 -.820E-12 0.287E+03 0.662E+02 0.158E-11 -.286E+03 -.161E+00 0.000E+00 -.786E+00 -.407E-02 -.574E-12 0.292E-02 -.483E+02 -.546E+02 0.622E+03 0.487E+02 0.548E+02 -.621E+03 -.328E+00 -.240E+00 -.688E+00 0.506E-02 0.122E-02 0.169E-02 -.483E+02 0.546E+02 0.622E+03 0.487E+02 -.548E+02 -.621E+03 -.328E+00 0.240E+00 -.688E+00 0.506E-02 -.122E-02 0.169E-02 0.131E+02 -.140E-11 0.100E+04 -.125E+02 -.512E-12 -.100E+04 -.607E+00 0.000E+00 0.561E+00 -.271E-02 0.465E-12 0.246E-02 0.276E+02 0.759E-11 0.110E+04 -.281E+02 -.346E-12 -.110E+04 0.555E+00 0.000E+00 0.621E+00 0.262E-02 0.140E-11 -.750E-03 0.481E+02 -.339E+02 0.110E+04 -.487E+02 0.343E+02 -.110E+04 0.520E+00 -.398E+00 0.103E+01 -.272E-03 -.734E-02 0.753E-02 0.481E+02 0.339E+02 0.110E+04 -.487E+02 -.343E+02 -.110E+04 0.520E+00 0.398E+00 0.103E+01 -.272E-03 0.734E-02 0.753E-02 -.141E+03 -.141E+03 -.143E+03 0.167E+03 0.170E+03 0.161E+03 -.258E+02 -.288E+02 -.183E+02 -.664E-02 0.171E-01 0.168E-02 -.141E+03 0.141E+03 -.143E+03 0.167E+03 -.170E+03 0.161E+03 -.258E+02 0.288E+02 -.183E+02 -.664E-02 -.171E-01 0.168E-02 -.128E+03 0.246E+03 -.291E+02 0.155E+03 -.282E+03 0.350E+02 -.270E+02 0.359E+02 -.587E+01 -.738E-03 -.561E-02 -.414E-02 -.128E+03 -.246E+03 -.291E+02 0.155E+03 0.282E+03 0.350E+02 -.270E+02 -.359E+02 -.587E+01 -.738E-03 0.561E-02 -.414E-02 0.235E+03 0.630E+02 -.131E+03 -.278E+03 -.696E+02 0.147E+03 0.426E+02 0.660E+01 -.160E+02 -.603E-02 0.111E-01 -.593E-02 0.235E+03 -.630E+02 -.131E+03 -.278E+03 0.696E+02 0.147E+03 0.426E+02 -.660E+01 -.160E+02 -.603E-02 -.111E-01 -.593E-02 -.897E+02 -.199E+03 -.859E+02 0.104E+03 0.237E+03 0.976E+02 -.141E+02 -.381E+02 -.117E+02 -.543E-02 0.275E-02 -.815E-02 -.897E+02 0.199E+03 -.859E+02 0.104E+03 -.237E+03 0.976E+02 -.141E+02 0.381E+02 -.117E+02 -.543E-02 -.275E-02 -.815E-02 -.599E+02 0.216E+03 -.631E+02 0.675E+02 -.256E+03 0.746E+02 -.760E+01 0.400E+02 -.116E+02 0.115E-01 0.166E-01 0.296E-02 -.599E+02 -.216E+03 -.631E+02 0.675E+02 0.256E+03 0.746E+02 -.760E+01 -.400E+02 -.116E+02 0.115E-01 -.166E-01 0.296E-02 0.202E+03 -.355E+02 0.112E+02 -.240E+03 0.473E+02 -.415E+01 0.375E+02 -.118E+02 -.704E+01 0.398E-02 -.181E-01 0.301E-02 0.202E+03 0.355E+02 0.112E+02 -.240E+03 -.473E+02 -.415E+01 0.375E+02 0.118E+02 -.704E+01 0.398E-02 0.181E-01 0.301E-02 0.156E+02 -.195E+02 0.611E+03 -.209E+02 0.300E+02 -.644E+03 0.530E+01 -.105E+02 0.329E+02 -.403E-02 0.106E-01 0.535E-02 0.156E+02 0.195E+02 0.611E+03 -.209E+02 -.300E+02 -.644E+03 0.530E+01 0.105E+02 0.329E+02 -.403E-02 -.106E-01 0.535E-02 -.679E+02 0.177E+02 0.653E+03 0.757E+02 -.167E+02 -.695E+03 -.782E+01 -.105E+01 0.413E+02 -.353E-02 -.102E-02 0.103E-01 -.679E+02 -.177E+02 0.653E+03 0.757E+02 0.167E+02 -.695E+03 -.782E+01 0.105E+01 0.413E+02 -.353E-02 0.102E-02 0.103E-01 0.130E+03 0.238E-11 -.167E+03 -.938E+02 0.163E-11 0.183E+03 -.363E+02 0.000E+00 -.159E+02 0.675E-02 -.981E-13 -.117E-01 -.373E+02 0.442E+02 0.627E+03 0.596E+02 -.267E+02 -.633E+03 -.223E+02 -.175E+02 0.566E+01 -.182E-01 0.136E-01 0.217E-01 -.373E+02 -.442E+02 0.627E+03 0.596E+02 0.267E+02 -.633E+03 -.223E+02 0.175E+02 0.566E+01 -.182E-01 -.136E-01 0.217E-01 -.187E+03 -.112E+03 -.222E+03 0.209E+03 0.110E+03 0.259E+03 -.222E+02 0.244E+01 -.368E+02 0.941E-03 -.128E-01 -.415E-02 -.187E+03 0.112E+03 -.222E+03 0.209E+03 -.110E+03 0.259E+03 -.222E+02 -.244E+01 -.368E+02 0.941E-03 0.128E-01 -.415E-02 -.221E+02 0.156E+03 -.304E+03 -.634E+01 -.148E+03 0.330E+03 0.285E+02 -.792E+01 -.255E+02 -.168E-01 0.104E-01 -.204E-01 -.221E+02 -.156E+03 -.304E+03 -.634E+01 0.148E+03 0.330E+03 0.285E+02 0.792E+01 -.255E+02 -.168E-01 -.104E-01 -.204E-01 0.485E+02 0.670E+02 0.541E+03 -.585E+02 -.422E+02 -.557E+03 0.993E+01 -.249E+02 0.160E+02 0.334E-02 -.293E-02 0.113E-01 0.485E+02 -.670E+02 0.541E+03 -.585E+02 0.422E+02 -.557E+03 0.993E+01 0.249E+02 0.160E+02 0.334E-02 0.293E-02 0.113E-01 0.730E+02 -.250E+03 -.646E+03 -.832E+02 0.284E+03 0.635E+03 0.102E+02 -.345E+02 0.118E+02 -.471E-02 -.114E-02 0.122E-01 0.730E+02 0.250E+03 -.646E+03 -.832E+02 -.284E+03 0.635E+03 0.102E+02 0.345E+02 0.118E+02 -.471E-02 0.114E-02 0.122E-01 0.133E+03 0.288E+03 -.749E+03 -.149E+03 -.321E+03 0.743E+03 0.161E+02 0.335E+02 0.632E+01 -.571E-02 -.333E-02 -.605E-02 0.133E+03 -.288E+03 -.749E+03 -.149E+03 0.321E+03 0.743E+03 0.161E+02 -.335E+02 0.632E+01 -.571E-02 0.333E-02 -.605E-02 -.262E+03 0.213E+02 -.653E+03 0.298E+03 -.163E+02 0.639E+03 -.362E+02 -.505E+01 0.136E+02 0.592E-02 0.201E-02 -.925E-02 -.262E+03 -.213E+02 -.653E+03 0.298E+03 0.163E+02 0.639E+03 -.362E+02 0.505E+01 0.136E+02 0.592E-02 -.201E-02 -.925E-02 0.184E+03 -.197E+03 -.724E+03 -.205E+03 0.225E+03 0.715E+03 0.209E+02 -.278E+02 0.826E+01 -.270E-02 -.790E-02 -.284E-02 0.184E+03 0.197E+03 -.724E+03 -.205E+03 -.225E+03 0.715E+03 0.209E+02 0.278E+02 0.826E+01 -.270E-02 0.790E-02 -.284E-02 0.133E+03 0.221E+03 -.661E+03 -.150E+03 -.247E+03 0.650E+03 0.170E+02 0.265E+02 0.110E+02 -.734E-02 -.143E-02 0.203E-02 0.133E+03 -.221E+03 -.661E+03 -.150E+03 0.247E+03 0.650E+03 0.170E+02 -.265E+02 0.110E+02 -.734E-02 0.143E-02 0.203E-02 -.280E+03 0.545E+02 -.748E+03 0.320E+03 -.619E+02 0.743E+03 -.400E+02 0.744E+01 0.512E+01 -.736E-02 -.392E-02 -.219E-02 -.280E+03 -.545E+02 -.748E+03 0.320E+03 0.619E+02 0.743E+03 -.400E+02 -.744E+01 0.512E+01 -.736E-02 0.392E-02 -.219E-02 -.292E+00 0.480E+02 -.125E+04 0.490E+01 -.468E+02 0.131E+04 -.463E+01 -.121E+01 -.531E+02 0.672E-02 -.570E-02 0.421E-02 -.292E+00 -.480E+02 -.125E+04 0.490E+01 0.468E+02 0.131E+04 -.463E+01 0.121E+01 -.531E+02 0.672E-02 0.570E-02 0.421E-02 0.332E+02 0.201E+02 -.125E+04 -.405E+02 -.209E+02 0.130E+04 0.730E+01 0.843E+00 -.536E+02 0.135E-02 -.924E-02 0.995E-02 0.332E+02 -.201E+02 -.125E+04 -.405E+02 0.209E+02 0.130E+04 0.730E+01 -.843E+00 -.536E+02 0.135E-02 0.924E-02 0.995E-02 -.128E+03 0.308E-12 -.596E+03 0.973E+02 0.177E-11 0.578E+03 0.312E+02 0.000E+00 0.184E+02 -.123E-01 0.286E-11 0.299E-01 0.139E+03 -.113E-12 -.260E+03 -.103E+03 -.104E-11 0.269E+03 -.356E+02 0.000E+00 -.864E+01 0.275E-02 0.114E-11 -.264E-02 -.145E+03 -.106E-12 -.570E+03 0.114E+03 -.945E-12 0.559E+03 0.306E+02 0.000E+00 0.107E+02 0.113E-01 0.313E-12 -.641E-02 -.190E+01 -.654E+02 0.901E+03 -.632E+01 0.978E+02 -.907E+03 0.821E+01 -.324E+02 0.574E+01 0.730E-02 -.554E-02 -.149E-03 -.190E+01 0.654E+02 0.901E+03 -.632E+01 -.978E+02 -.907E+03 0.821E+01 0.324E+02 0.574E+01 0.730E-02 0.554E-02 -.149E-03 0.124E+03 -.128E+03 -.571E+03 -.123E+03 0.127E+03 0.533E+03 -.741E+00 0.951E+00 0.383E+02 -.484E-02 0.123E-01 0.677E-02 0.124E+03 0.128E+03 -.571E+03 -.123E+03 -.127E+03 0.533E+03 -.741E+00 -.951E+00 0.383E+02 -.484E-02 -.123E-01 0.677E-02 0.101E+03 0.167E+03 -.541E+03 -.109E+03 -.169E+03 0.506E+03 0.742E+01 0.128E+01 0.355E+02 -.174E-02 -.204E-02 -.130E-01 0.101E+03 -.167E+03 -.541E+03 -.109E+03 0.169E+03 0.506E+03 0.742E+01 -.128E+01 0.355E+02 -.174E-02 0.204E-02 -.130E-01 0.141E+02 0.502E+01 0.865E+03 0.700E+01 0.470E+01 -.841E+03 -.211E+02 -.970E+01 -.237E+02 0.323E-02 -.539E-02 -.209E-02 0.141E+02 -.502E+01 0.865E+03 0.700E+01 -.470E+01 -.841E+03 -.211E+02 0.970E+01 -.237E+02 0.323E-02 0.539E-02 -.209E-02 0.619E+02 -.144E-11 0.276E+03 -.389E+02 -.102E-11 -.244E+03 -.230E+02 0.000E+00 -.322E+02 0.127E-01 -.993E-12 -.758E-02 -.134E+03 0.128E-12 -.944E+03 0.138E+03 -.540E-12 0.904E+03 -.386E+01 0.000E+00 0.399E+02 0.580E-01 -.145E-12 -.634E-02 0.411E+02 0.531E-13 0.882E+02 -.429E+02 0.304E-12 -.965E+02 0.176E+01 0.000E+00 0.831E+01 0.507E-03 -.793E-13 -.241E-03 0.905E+02 0.302E-12 -.905E+02 -.977E+02 0.159E-12 0.951E+02 0.715E+01 0.000E+00 -.457E+01 0.140E-03 -.128E-12 -.736E-03 0.537E+02 0.984E+01 0.149E+03 -.595E+02 -.100E+02 -.153E+03 0.580E+01 0.158E+00 0.378E+01 -.997E-03 0.101E-02 0.149E-02 0.537E+02 -.984E+01 0.149E+03 -.595E+02 0.100E+02 -.153E+03 0.580E+01 -.158E+00 0.378E+01 -.997E-03 -.101E-02 0.149E-02 -.127E+01 0.532E+02 0.306E+02 0.108E+01 -.585E+02 -.253E+02 0.168E+00 0.526E+01 -.520E+01 -.947E-03 0.987E-03 0.142E-02 -.127E+01 -.532E+02 0.306E+02 0.108E+01 0.585E+02 -.253E+02 0.168E+00 -.526E+01 -.520E+01 -.947E-03 -.987E-03 0.142E-02 -.426E+02 -.717E+01 0.730E+02 0.454E+02 0.556E+01 -.806E+02 -.282E+01 0.165E+01 0.755E+01 0.297E-03 -.521E-03 -.532E-04 -.426E+02 0.717E+01 0.730E+02 0.454E+02 -.556E+01 -.806E+02 -.282E+01 -.165E+01 0.755E+01 0.297E-03 0.521E-03 -.532E-04 0.202E+02 -.442E+02 -.178E+02 -.272E+02 0.476E+02 0.172E+02 0.706E+01 -.335E+01 0.556E+00 -.369E-03 -.459E-03 -.347E-03 0.202E+02 0.442E+02 -.178E+02 -.272E+02 -.476E+02 0.172E+02 0.706E+01 0.335E+01 0.556E+00 -.369E-03 0.459E-03 -.347E-03 -.645E+02 0.270E+02 -.654E+02 0.724E+02 -.260E+02 0.672E+02 -.784E+01 -.104E+01 -.177E+01 0.625E-03 0.609E-03 -.125E-02 -.645E+02 -.270E+02 -.654E+02 0.724E+02 0.260E+02 0.672E+02 -.784E+01 0.104E+01 -.177E+01 0.625E-03 -.609E-03 -.125E-02 -.425E+01 0.520E+02 0.524E+02 0.346E+01 -.559E+02 -.597E+02 0.833E+00 0.388E+01 0.727E+01 -.110E-02 0.991E-03 -.707E-03 -.425E+01 -.520E+02 0.524E+02 0.346E+01 0.559E+02 -.597E+02 0.833E+00 -.388E+01 0.727E+01 -.110E-02 -.991E-03 -.707E-03 0.896E+01 0.885E+02 0.978E+02 -.905E+01 -.964E+02 -.992E+02 0.108E+00 0.787E+01 0.133E+01 0.300E-03 -.319E-03 0.113E-02 0.896E+01 -.885E+02 0.978E+02 -.905E+01 0.964E+02 -.992E+02 0.108E+00 -.787E+01 0.133E+01 0.300E-03 0.319E-03 0.113E-02 -.150E+02 0.284E+01 0.137E+02 0.185E+02 -.166E+01 -.765E+01 -.348E+01 -.119E+01 -.602E+01 -.166E-03 -.614E-03 0.293E-03 -.150E+02 -.284E+01 0.137E+02 0.185E+02 0.166E+01 -.765E+01 -.348E+01 0.119E+01 -.602E+01 -.166E-03 0.614E-03 0.293E-03 -.350E+02 -.142E-12 -.219E+03 0.358E+02 0.218E-12 0.228E+03 -.758E+00 0.000E+00 -.849E+01 -.115E-02 0.297E-12 0.104E-02 -.943E+02 -.462E-13 -.568E+02 0.102E+03 0.275E-12 0.533E+02 -.776E+01 0.000E+00 0.354E+01 0.780E-03 0.308E-12 0.116E-02 0.441E+02 0.549E-13 0.532E+02 -.469E+02 -.179E-12 -.608E+02 0.274E+01 0.000E+00 0.764E+01 0.436E-03 0.246E-13 -.491E-03 -.392E+02 -.124E-12 -.180E+03 0.402E+02 -.135E-12 0.187E+03 -.957E+00 0.000E+00 -.700E+01 0.230E-02 0.231E-13 -.549E-04 0.935E+02 0.329E-12 -.115E+03 -.100E+03 -.175E-12 0.120E+03 0.668E+01 0.000E+00 -.520E+01 -.211E-03 0.196E-12 -.163E-03 -.105E+03 -.602E-13 -.534E+02 0.113E+03 -.169E-12 0.498E+02 -.767E+01 0.000E+00 0.367E+01 0.337E-03 0.128E-12 0.889E-04 -.507E+02 0.219E+02 0.966E+02 0.558E+02 -.243E+02 -.928E+02 -.509E+01 0.235E+01 -.381E+01 0.219E-03 -.286E-03 -.859E-04 -.507E+02 -.219E+02 0.966E+02 0.558E+02 0.243E+02 -.928E+02 -.509E+01 -.235E+01 -.381E+01 0.219E-03 0.286E-03 -.859E-04 0.198E+02 0.490E+02 0.193E+03 -.219E+02 -.552E+02 -.197E+03 0.210E+01 0.611E+01 0.399E+01 0.381E-03 -.389E-03 0.103E-04 0.198E+02 -.490E+02 0.193E+03 -.219E+02 0.552E+02 -.197E+03 0.210E+01 -.611E+01 0.399E+01 0.381E-03 0.389E-03 0.103E-04 0.630E+02 -.190E+02 -.166E+03 -.697E+02 0.171E+02 0.170E+03 0.667E+01 0.185E+01 -.439E+01 -.216E-03 0.107E-02 0.576E-03 0.630E+02 0.190E+02 -.166E+03 -.697E+02 -.171E+02 0.170E+03 0.667E+01 -.185E+01 -.439E+01 -.216E-03 -.107E-02 0.576E-03 -.943E+01 -.461E+02 -.162E+03 0.152E+02 0.494E+02 0.166E+03 -.575E+01 -.337E+01 -.384E+01 -.797E-03 0.522E-03 0.806E-04 -.943E+01 0.461E+02 -.162E+03 0.152E+02 -.494E+02 0.166E+03 -.575E+01 0.337E+01 -.384E+01 -.797E-03 -.522E-03 0.806E-04 0.446E+02 0.158E+02 -.189E+03 -.492E+02 -.132E+02 0.195E+03 0.458E+01 -.267E+01 -.622E+01 0.290E-04 -.288E-03 -.910E-03 0.446E+02 -.158E+02 -.189E+03 -.492E+02 0.132E+02 0.195E+03 0.458E+01 0.267E+01 -.622E+01 0.290E-04 0.288E-03 -.910E-03 -.116E+02 0.500E+02 -.134E+03 0.172E+02 -.532E+02 0.136E+03 -.560E+01 0.316E+01 -.222E+01 0.308E-03 -.298E-03 -.404E-03 -.116E+02 -.500E+02 -.134E+03 0.172E+02 0.532E+02 0.136E+03 -.560E+01 -.316E+01 -.222E+01 0.308E-03 0.298E-03 -.404E-03 0.177E+02 0.693E+02 0.167E+03 -.190E+02 -.769E+02 -.169E+03 0.128E+01 0.755E+01 0.166E+01 0.134E-03 -.143E-03 0.236E-03 0.177E+02 -.693E+02 0.167E+03 -.190E+02 0.769E+02 -.169E+03 0.128E+01 -.755E+01 0.166E+01 0.134E-03 0.143E-03 0.236E-03 0.457E+02 -.371E+02 0.198E+03 -.502E+02 0.420E+02 -.202E+03 0.441E+01 -.488E+01 0.435E+01 -.161E-03 -.268E-03 0.684E-04 0.457E+02 0.371E+02 0.198E+03 -.502E+02 -.420E+02 -.202E+03 0.441E+01 0.488E+01 0.435E+01 -.161E-03 0.268E-03 0.684E-04 -.169E+02 -.124E-12 0.146E+03 0.197E+02 -.135E-12 -.153E+03 -.278E+01 0.000E+00 0.678E+01 0.437E-03 -.428E-13 0.503E-03 0.635E+02 0.136E-11 -.207E+03 -.710E+02 -.790E-13 0.211E+03 0.747E+01 0.000E+00 -.401E+01 0.213E-02 -.547E-13 0.129E-02 0.849E+02 -.223E-12 0.524E+02 -.931E+02 -.171E-12 -.529E+02 0.821E+01 0.000E+00 0.565E+00 0.248E-03 -.630E-13 -.625E-03 -.814E+02 0.195E-12 -.209E+03 0.878E+02 -.727E-13 0.214E+03 -.641E+01 0.000E+00 -.557E+01 0.290E-02 -.150E-13 -.216E-02 ----------------------------------------------------------------------------------------------- 0.662E+02 0.239E-10 0.130E+03 -.284E-12 -.160E-12 -.114E-11 -.662E+02 0.000E+00 -.130E+03 -.226E-01 0.404E-11 0.851E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.94065 8.02780 1.56939 0.005525 0.000000 -0.013457 4.45628 8.02780 4.09000 -0.002756 0.000000 -0.005059 5.59055 13.19656 4.55756 -0.004028 -0.000581 0.001138 5.59055 2.85904 4.55756 -0.004028 0.000581 0.001138 0.02743 0.00000 4.20611 0.001377 0.000000 -0.001657 3.41849 0.00000 1.34097 -0.003393 0.000000 0.001065 2.87401 4.95414 2.18317 0.002629 -0.001753 -0.000412 2.87401 11.10146 2.18317 0.002629 0.001753 -0.000412 8.87896 12.18079 3.26240 -0.003554 0.010734 0.006722 8.87896 3.87481 3.26240 -0.003554 -0.010734 0.006722 1.39615 12.18831 7.97652 -0.002315 0.003370 -0.001633 1.39615 3.86729 7.97652 -0.002315 -0.003370 -0.001633 8.39655 0.00000 8.23611 -0.012170 0.000000 -0.006595 3.46384 8.02780 7.98141 0.007597 0.000000 0.004544 6.15929 11.80389 8.21301 -0.004978 0.003453 -0.008007 6.15929 4.25171 8.21301 -0.004978 -0.003453 -0.008007 8.52806 13.35483 6.15753 0.025695 0.003492 -0.004562 8.52806 2.70077 6.15753 0.025695 -0.003492 -0.004562 3.78811 10.75431 5.94543 0.004471 -0.009938 0.008176 3.78811 5.30129 5.94543 0.004471 0.009938 0.008176 8.52520 13.28010 9.90167 0.005575 0.012959 0.010856 8.52520 2.77550 9.90167 0.005575 -0.012959 0.010856 3.56406 10.76204 9.81686 -0.004004 -0.007128 -0.010910 3.56406 5.29356 9.81686 -0.004004 0.007128 -0.010910 1.37868 8.02780 2.79233 -0.003644 0.000000 -0.010213 7.54660 8.02780 4.89821 0.003538 0.000000 0.000341 2.76958 14.11990 3.69250 0.001884 -0.000406 0.001957 2.76958 1.93570 3.69250 0.001884 0.000406 0.001957 6.45473 0.00000 1.99309 0.000003 0.000000 -0.000044 0.41583 0.00000 1.02439 -0.002937 0.000000 0.002142 5.69508 5.70539 1.17767 -0.004689 0.003352 -0.000987 5.69508 10.35021 1.17767 -0.004689 -0.003352 -0.000987 4.75011 11.66732 6.60027 -0.007806 -0.000289 -0.014451 4.75011 4.38828 6.60027 -0.007806 0.000289 -0.014451 9.49052 12.27998 6.44412 -0.009520 0.009621 -0.012133 9.49052 3.77562 6.44412 -0.009520 -0.009621 -0.012133 7.18664 13.05689 6.66121 -0.002928 -0.004227 0.008348 7.18664 2.99871 6.66121 -0.002928 0.004227 0.008348 9.03220 14.68069 6.61363 0.001812 -0.003700 -0.005840 9.03220 1.37491 6.61363 0.001812 0.003700 -0.005840 3.97053 9.36118 6.40880 0.003099 -0.017582 -0.000057 3.97053 6.69442 6.40880 0.003099 0.017582 -0.000057 2.37876 11.21968 6.19538 -0.025135 0.025668 0.026113 2.37876 4.83592 6.19538 -0.025135 -0.025668 0.026113 8.41825 13.48480 4.62957 0.009105 -0.012657 0.000452 8.41825 2.57080 4.62957 0.009105 0.012657 0.000452 4.03405 10.78074 4.46583 0.022299 0.000110 -0.012529 4.03405 5.27486 4.46583 0.022299 -0.000110 -0.012529 1.50043 8.02780 7.11467 -0.008543 0.000000 -0.004071 7.79998 10.49878 3.20698 0.028345 0.020002 -0.004596 7.79998 5.55682 3.20698 0.028345 -0.020002 -0.004596 2.08951 14.02522 7.10560 -0.005632 -0.001303 0.003410 2.08951 2.03038 7.10560 -0.005632 0.001303 0.003410 7.29406 10.13636 7.49756 0.007795 -0.000344 0.017393 7.29406 5.91924 7.49756 0.007795 0.000344 0.017393 0.80596 10.99495 4.00894 -0.017602 0.006800 -0.023187 0.80596 5.06065 4.00894 -0.017602 -0.006800 -0.023187 2.96944 11.99369 9.16495 -0.005529 -0.000920 0.008129 2.96944 4.06191 9.16495 -0.005529 0.000920 0.008129 7.74933 12.06749 9.42962 -0.003674 -0.013089 0.021303 7.74933 3.98811 9.42962 -0.003674 0.013089 0.021303 0.24401 13.24327 9.20383 0.009407 0.004750 0.006714 0.24401 2.81233 9.20383 0.009407 -0.004750 0.006714 7.77362 14.50524 9.38202 -0.000020 0.017313 -0.004734 7.77362 1.55036 9.38202 -0.000020 -0.017313 -0.004734 2.84829 9.56813 9.15293 0.001476 0.002555 -0.004363 2.84829 6.48747 9.15293 0.001476 -0.002555 -0.004363 4.99886 10.71137 9.41851 0.006832 -0.004851 0.009132 4.99886 5.34423 9.41851 0.006832 0.004851 0.009132 8.64900 13.32276 11.33615 -0.009103 -0.014215 -0.035504 8.64900 2.73284 11.33615 -0.009103 0.014215 -0.035504 3.36805 10.73958 11.23965 -0.002260 0.003737 0.011282 3.36805 5.31602 11.23965 -0.002260 -0.003737 0.011282 5.35497 8.02780 8.71411 0.016169 0.000000 -0.015171 6.51792 0.00000 7.33398 -0.008899 0.000000 -0.000026 0.74663 0.00000 8.81738 -0.000517 0.000000 -0.006812 0.59299 2.95751 2.00675 -0.020135 0.017192 -0.006826 0.59299 13.09809 2.00675 -0.020135 -0.017192 -0.006826 5.28550 13.63488 8.72942 -0.000354 -0.004471 -0.000609 5.28550 2.42072 8.72942 -0.000354 0.004471 -0.000609 0.41984 10.38741 8.61823 -0.003464 0.006916 0.008230 0.41984 5.66819 8.61823 -0.003464 -0.006916 0.008230 7.29550 3.11154 2.06213 -0.006920 0.002428 -0.002101 7.29550 12.94406 2.06213 -0.006920 -0.002428 -0.002101 5.34492 0.00000 4.81281 -0.024833 0.000000 0.012217 0.97685 0.00000 11.40034 -0.021287 0.000000 0.029721 1.27690 8.02780 6.17208 -0.001510 0.000000 -0.007722 0.66755 8.02780 7.61505 -0.009343 0.000000 0.017049 6.95227 10.45850 2.66095 -0.024100 -0.000513 -0.018331 6.95227 5.59710 2.66095 -0.024100 0.000513 -0.018331 7.76136 9.78098 3.89916 0.001429 -0.016693 0.014656 7.76136 6.27462 3.89916 0.001429 0.016693 0.014656 2.40037 13.83839 6.19788 -0.000451 -0.002356 -0.006193 2.40037 2.21721 6.19788 -0.000451 0.002356 -0.006193 1.19872 14.44387 6.99930 0.002910 0.007637 0.003443 1.19872 1.61173 6.99930 0.002910 -0.007637 0.003443 8.25343 10.25165 7.68617 0.015494 0.002938 0.002546 8.25343 5.80395 7.68617 0.015494 -0.002938 0.002546 7.21926 9.68468 6.63696 0.012080 -0.009286 -0.016949 7.21926 6.37092 6.63696 0.012080 0.009286 -0.016949 0.79833 10.02220 3.85470 0.000296 -0.014395 -0.004497 0.79833 6.03340 3.85470 0.000296 0.014395 -0.004497 1.31550 11.14413 4.87126 0.019899 0.011924 0.027856 1.31550 4.91147 4.87126 0.019899 -0.011924 0.027856 5.46284 8.02780 9.67950 0.009042 0.000000 -0.014792 6.24331 8.02780 8.32662 -0.023069 0.000000 0.008602 6.17177 0.00000 6.41711 0.003576 0.000000 -0.013301 0.89936 0.00000 9.81343 0.008164 0.000000 0.021773 5.74015 0.00000 7.91609 -0.001907 0.000000 0.011586 1.62235 0.00000 8.40415 -0.002432 0.000000 -0.000653 1.35155 2.59935 2.57534 0.015397 -0.010328 0.010231 1.35155 13.45625 2.57534 0.015397 0.010328 0.010231 0.32108 2.14616 1.49466 -0.002708 -0.004848 -0.004997 0.32108 13.90944 1.49466 -0.002708 0.004848 -0.004997 4.50484 13.42404 9.28476 0.004799 -0.000753 -0.002794 4.50484 2.63156 9.28476 0.004799 0.000753 -0.002794 6.01143 14.06662 9.25421 -0.008919 -0.004114 -0.000220 6.01143 1.98898 9.25421 -0.008919 0.004114 -0.000220 9.48858 10.70028 9.38187 0.011780 -0.001047 0.000453 9.48858 5.35532 9.38187 0.011780 0.001047 0.000453 1.25492 9.92593 8.97008 0.002311 -0.004618 0.001213 1.25492 6.12967 8.97008 0.002311 0.004618 0.001213 7.11780 2.16390 1.83685 0.000183 0.008678 0.001312 7.11780 13.89170 1.83685 0.000183 -0.008678 0.001312 6.73365 3.70589 1.50784 0.002621 -0.005090 0.005903 6.73365 12.34971 1.50784 0.002621 0.005090 0.005903 5.69824 0.00000 3.87816 0.001028 0.000000 -0.002883 0.13404 0.00000 11.88492 0.001862 0.000000 -0.015670 4.37080 0.00000 4.72394 0.020201 0.000000 0.004182 1.69274 0.00000 12.05308 -0.030439 0.000000 -0.014187 ----------------------------------------------------------------------------------- total drift: -0.026309 0.000000 0.012391 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4699236369 eV energy without entropy= -680.4699236369 energy(sigma->0) = -680.46992364 d Force = 0.5094597E-03[ 0.459E-03, 0.560E-03] d Energy = 0.5250941E-03-0.156E-04 d Force = 0.3890574E+01[ 0.389E+01, 0.389E+01] d Ewald = 0.3890573E+01 0.316E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000525 1 .order -0.000509 -0.000560 -0.000459 (g-gl).g = 0.251E-02 g.g = 0.306E-02 gl.gl = 0.172E-02 g(Force) = 0.306E-02 g(Stress)= 0.000E+00 ortho = 0.873E-04 gamma = 1.46089 trial = 0.17595 opt step = 0.70379 (harmonic = 0.97450) maximal distance =0.00573042 next E = -680.470949 (d E = -0.00155) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4751616E-03 (-0.1066729E+00) number of electron 560.0000004 magnetization augmentation part 34.9601540 magnetization free energy = -0.670937602862E+03 energy without entropy= -0.670937602862E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.2025664E-02 (-0.2267090E-02) number of electron 560.0000004 magnetization augmentation part 34.9597644 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9308 0.9308 free energy = -0.670939628526E+03 energy without entropy= -0.670939628526E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1051941E-03 (-0.5013303E-04) number of electron 560.0000004 magnetization augmentation part 34.9598565 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4385 1.0191 1.8578 free energy = -0.670939523332E+03 energy without entropy= -0.670939523332E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1278777E-04 (-0.4451610E-04) number of electron 560.0000004 magnetization augmentation part 34.9598107 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3233 2.1243 0.9229 0.9229 free energy = -0.670939510544E+03 energy without entropy= -0.670939510544E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.1626562E-05 (-0.8231660E-05) number of electron 560.0000004 magnetization augmentation part 34.9598107 magnetization free energy = -0.670939512171E+03 energy without entropy= -0.670939512171E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0980 2 -39.8140 3 -39.5870 4 -39.5870 5 -39.9248 6 -40.5839 7 -40.4982 8 -40.4982 9 -44.2117 10 -44.2117 11 -42.3990 12 -42.3990 13 -42.3446 14 -42.3765 15 -42.3127 16 -42.3127 17 -99.0812 18 -99.0812 19 -98.7382 20 -98.7382 21 -97.1110 22 -97.1110 23 -97.2087 24 -97.2087 25 -98.1781 26 -98.3749 27 -98.1904 28 -98.1904 29 -98.1021 30 -97.5057 31 -98.1318 32 -98.1318 33 -78.2799 34 -78.2799 35 -78.5321 36 -78.5321 37 -78.5218 38 -78.5218 39 -78.6944 40 -78.6944 41 -78.2809 42 -78.2809 43 -78.4200 44 -78.4200 45 -78.9800 46 -78.9800 47 -78.2678 48 -78.2678 49 -79.3982 50 -80.3061 51 -80.3061 52 -78.9188 53 -78.9188 54 -79.0285 55 -79.0285 56 -79.9924 57 -79.9924 58 -77.0103 59 -77.0103 60 -76.8894 61 -76.8894 62 -76.8373 63 -76.8373 64 -76.9979 65 -76.9979 66 -77.1953 67 -77.1953 68 -76.9235 69 -76.9235 70 -76.1958 71 -76.1958 72 -76.2840 73 -76.2840 74 -78.5336 75 -78.6475 76 -77.9897 77 -80.2099 78 -80.2099 79 -78.1491 80 -78.1491 81 -78.5320 82 -78.5320 83 -80.3585 84 -80.3585 85 -79.5692 86 -77.9431 87 -43.4592 88 -43.2248 89 -43.3187 90 -43.3187 91 -43.5441 92 -43.5441 93 -42.7839 94 -42.7839 95 -42.4208 96 -42.4208 97 -42.4409 98 -42.4409 99 -42.9078 100 -42.9078 101 -43.6433 102 -43.6433 103 -42.6500 104 -42.6500 105 -42.3501 106 -42.5043 107 -42.3659 108 -40.8710 109 -42.5851 110 -42.2791 111 -43.2225 112 -43.2225 113 -43.3994 114 -43.3994 115 -41.7447 116 -41.7447 117 -41.4379 118 -41.4379 119 -42.1461 120 -42.1461 121 -41.3603 122 -41.3603 123 -43.6734 124 -43.6734 125 -43.7797 126 -43.7797 127 -42.9073 128 -41.7372 129 -43.4403 130 -42.0158 E-fermi : -2.6616 XC(G=0): -3.8828 alpha+bet : -3.0568 Fermi energy: -2.6615981537 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7989 2.00000 2 -33.2988 2.00000 3 -33.2205 2.00000 4 -33.2205 2.00000 5 -32.6406 2.00000 6 -32.5419 2.00000 7 -32.3297 2.00000 8 -32.3293 2.00000 9 -27.5094 2.00000 10 -27.5023 2.00000 11 -27.1030 2.00000 12 -27.0952 2.00000 13 -25.5691 2.00000 14 -25.5627 2.00000 15 -25.4601 2.00000 16 -25.4546 2.00000 17 -24.9956 2.00000 18 -24.9936 2.00000 19 -24.7927 2.00000 20 -24.7898 2.00000 21 -24.7544 2.00000 22 -24.7526 2.00000 23 -24.5141 2.00000 24 -24.5124 2.00000 25 -24.2408 2.00000 26 -24.1190 2.00000 27 -23.7435 2.00000 28 -23.7137 2.00000 29 -23.7031 2.00000 30 -23.6877 2.00000 31 -23.4079 2.00000 32 -23.3507 2.00000 33 -23.3388 2.00000 34 -23.3099 2.00000 35 -23.3087 2.00000 36 -23.2588 2.00000 37 -23.2014 2.00000 38 -23.1859 2.00000 39 -23.0914 2.00000 40 -23.0848 2.00000 41 -23.0179 2.00000 42 -22.9621 2.00000 43 -22.9090 2.00000 44 -22.8910 2.00000 45 -22.8519 2.00000 46 -22.7733 2.00000 47 -22.7689 2.00000 48 -22.7545 2.00000 49 -22.7484 2.00000 50 -22.4109 2.00000 51 -21.4940 2.00000 52 -21.4825 2.00000 53 -21.4097 2.00000 54 -21.4063 2.00000 55 -21.3699 2.00000 56 -21.3537 2.00000 57 -21.3296 2.00000 58 -21.3101 2.00000 59 -21.2701 2.00000 60 -21.2608 2.00000 61 -21.2489 2.00000 62 -21.2323 2.00000 63 -18.0074 2.00000 64 -17.8922 2.00000 65 -17.8233 2.00000 66 -17.7851 2.00000 67 -17.7687 2.00000 68 -17.6784 2.00000 69 -17.6639 2.00000 70 -17.3135 2.00000 71 -17.2394 2.00000 72 -17.1753 2.00000 73 -17.1485 2.00000 74 -16.8273 2.00000 75 -16.7821 2.00000 76 -16.7636 2.00000 77 -16.7376 2.00000 78 -16.7229 2.00000 79 -16.7141 2.00000 80 -16.6499 2.00000 81 -16.6483 2.00000 82 -16.5372 2.00000 83 -16.1672 2.00000 84 -16.1569 2.00000 85 -16.0774 2.00000 86 -16.0685 2.00000 87 -16.0424 2.00000 88 -16.0238 2.00000 89 -15.8917 2.00000 90 -15.8743 2.00000 91 -15.8527 2.00000 92 -15.8452 2.00000 93 -15.8333 2.00000 94 -15.8280 2.00000 95 -13.4761 2.00000 96 -13.3208 2.00000 97 -13.1970 2.00000 98 -13.1147 2.00000 99 -12.9977 2.00000 100 -12.8271 2.00000 101 -12.6522 2.00000 102 -12.5545 2.00000 103 -12.4067 2.00000 104 -12.3569 2.00000 105 -12.2341 2.00000 106 -12.2211 2.00000 107 -12.1832 2.00000 108 -12.0314 2.00000 109 -11.8484 2.00000 110 -11.8382 2.00000 111 -11.7317 2.00000 112 -11.6674 2.00000 113 -11.6592 2.00000 114 -11.6010 2.00000 115 -11.5425 2.00000 116 -11.3547 2.00000 117 -11.3165 2.00000 118 -11.1746 2.00000 119 -11.0922 2.00000 120 -11.0250 2.00000 121 -10.9635 2.00000 122 -10.9541 2.00000 123 -10.8902 2.00000 124 -10.8473 2.00000 125 -10.7572 2.00000 126 -10.7507 2.00000 127 -10.7023 2.00000 128 -10.6585 2.00000 129 -10.5969 2.00000 130 -10.5887 2.00000 131 -10.4990 2.00000 132 -10.4093 2.00000 133 -10.4084 2.00000 134 -10.2145 2.00000 135 -10.1729 2.00000 136 -10.0974 2.00000 137 -10.0827 2.00000 138 -10.0526 2.00000 139 -9.9604 2.00000 140 -9.9379 2.00000 141 -9.6937 2.00000 142 -9.6560 2.00000 143 -9.5384 2.00000 144 -9.4253 2.00000 145 -9.3719 2.00000 146 -9.3708 2.00000 147 -9.3533 2.00000 148 -9.2784 2.00000 149 -9.2397 2.00000 150 -8.9809 2.00000 151 -8.9684 2.00000 152 -8.9066 2.00000 153 -8.8924 2.00000 154 -8.7161 2.00000 155 -8.4108 2.00000 156 -8.3656 2.00000 157 -8.3544 2.00000 158 -8.3165 2.00000 159 -8.2226 2.00000 160 -8.1626 2.00000 161 -8.0482 2.00000 162 -8.0069 2.00000 163 -7.9686 2.00000 164 -7.8993 2.00000 165 -7.8926 2.00000 166 -7.8402 2.00000 167 -7.8050 2.00000 168 -7.7722 2.00000 169 -7.7389 2.00000 170 -7.6615 2.00000 171 -7.6580 2.00000 172 -7.5839 2.00000 173 -7.5060 2.00000 174 -7.4543 2.00000 175 -7.4467 2.00000 176 -7.3356 2.00000 177 -7.3280 2.00000 178 -7.2879 2.00000 179 -7.2863 2.00000 180 -7.2462 2.00000 181 -7.2222 2.00000 182 -7.2021 2.00000 183 -7.1741 2.00000 184 -7.1072 2.00000 185 -7.0757 2.00000 186 -7.0649 2.00000 187 -6.9998 2.00000 188 -6.9813 2.00000 189 -6.9292 2.00000 190 -6.9079 2.00000 191 -6.9041 2.00000 192 -6.8367 2.00000 193 -6.7604 2.00000 194 -6.7126 2.00000 195 -6.6978 2.00000 196 -6.6522 2.00000 197 -6.6166 2.00000 198 -6.5438 2.00000 199 -6.4458 2.00000 200 -6.4290 2.00000 201 -6.4277 2.00000 202 -6.3473 2.00000 203 -6.2398 2.00000 204 -6.2272 2.00000 205 -6.2039 2.00000 206 -6.1322 2.00000 207 -6.1181 2.00000 208 -6.0899 2.00000 209 -6.0800 2.00000 210 -6.0669 2.00000 211 -6.0532 2.00000 212 -6.0286 2.00000 213 -6.0256 2.00000 214 -6.0114 2.00000 215 -6.0102 2.00000 216 -5.9785 2.00000 217 -5.9528 2.00000 218 -5.9351 2.00000 219 -5.9215 2.00000 220 -5.8864 2.00000 221 -5.8822 2.00000 222 -5.8814 2.00000 223 -5.8273 2.00000 224 -5.8145 2.00000 225 -5.7871 2.00000 226 -5.7797 2.00000 227 -5.7639 2.00000 228 -5.7350 2.00000 229 -5.7078 2.00000 230 -5.6859 2.00000 231 -5.6583 2.00000 232 -5.6386 2.00000 233 -5.6309 2.00000 234 -5.5419 2.00000 235 -5.5157 2.00000 236 -5.4661 2.00000 237 -5.4084 2.00000 238 -5.3177 2.00000 239 -5.2896 2.00000 240 -5.2602 2.00000 241 -5.2117 2.00000 242 -5.1826 2.00000 243 -5.1572 2.00000 244 -5.1423 2.00000 245 -5.1356 2.00000 246 -5.1020 2.00000 247 -5.0934 2.00000 248 -5.0850 2.00000 249 -5.0615 2.00000 250 -5.0432 2.00000 251 -5.0189 2.00000 252 -5.0148 2.00000 253 -4.9924 2.00000 254 -4.9921 2.00000 255 -4.9670 2.00000 256 -4.9239 2.00000 257 -4.8794 2.00000 258 -4.8288 2.00000 259 -4.8115 2.00000 260 -4.7935 2.00000 261 -4.7890 2.00000 262 -4.7402 2.00000 263 -4.7348 2.00000 264 -4.7054 2.00000 265 -4.6810 2.00000 266 -4.5747 2.00000 267 -4.4719 2.00000 268 -4.3503 2.00000 269 -3.8960 2.00000 270 -3.7241 2.00000 271 -3.6108 2.00000 272 -3.4722 2.00000 273 -3.1416 2.00000 274 -3.0868 2.00000 275 -3.0855 2.00000 276 -3.0574 2.00000 277 -3.0326 2.00000 278 -2.9520 2.00000 279 -2.9241 2.00000 280 -2.9068 2.00000 281 -0.5640 0.00000 282 0.2191 0.00000 283 0.2567 0.00000 284 0.6973 0.00000 285 1.1240 0.00000 286 1.1753 0.00000 287 1.1985 0.00000 288 1.3596 0.00000 289 1.4605 0.00000 290 1.5502 0.00000 291 1.7237 0.00000 292 1.7550 0.00000 293 1.8176 0.00000 294 1.8529 0.00000 295 1.9738 0.00000 296 2.0398 0.00000 297 2.0850 0.00000 298 2.1796 0.00000 299 2.2340 0.00000 300 2.2512 0.00000 301 2.3464 0.00000 302 2.3811 0.00000 303 2.4359 0.00000 304 2.4726 0.00000 305 2.5756 0.00000 306 2.6352 0.00000 307 2.6940 0.00000 308 2.7787 0.00000 309 2.7901 0.00000 310 2.8019 0.00000 311 2.8512 0.00000 312 2.8639 0.00000 313 2.8993 0.00000 314 2.9646 0.00000 315 3.0489 0.00000 316 3.0517 0.00000 317 3.1376 0.00000 318 3.1641 0.00000 319 3.1758 0.00000 320 3.1940 0.00000 321 3.2850 0.00000 322 3.2873 0.00000 323 3.3390 0.00000 324 3.3786 0.00000 325 3.4215 0.00000 326 3.4260 0.00000 327 3.5000 0.00000 328 3.5029 0.00000 329 3.5519 0.00000 330 3.5544 0.00000 331 3.6093 0.00000 332 3.6645 0.00000 333 3.6691 0.00000 334 3.7164 0.00000 335 3.7222 0.00000 336 3.7508 0.00000 337 3.7817 0.00000 338 3.8212 0.00000 339 3.8707 0.00000 340 3.8894 0.00000 341 3.9299 0.00000 342 3.9315 0.00000 343 3.9858 0.00000 344 4.0133 0.00000 345 4.0178 0.00000 346 4.0423 0.00000 347 4.0557 0.00000 348 4.0850 0.00000 349 4.1146 0.00000 350 4.1261 0.00000 351 4.1758 0.00000 352 4.1773 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7989 2.00000 2 -33.2988 2.00000 3 -33.2205 2.00000 4 -33.2205 2.00000 5 -32.6406 2.00000 6 -32.5419 2.00000 7 -32.3297 2.00000 8 -32.3293 2.00000 9 -27.5093 2.00000 10 -27.5022 2.00000 11 -27.1031 2.00000 12 -27.0954 2.00000 13 -25.5683 2.00000 14 -25.5620 2.00000 15 -25.4609 2.00000 16 -25.4553 2.00000 17 -24.9957 2.00000 18 -24.9937 2.00000 19 -24.7927 2.00000 20 -24.7898 2.00000 21 -24.7545 2.00000 22 -24.7527 2.00000 23 -24.5137 2.00000 24 -24.5120 2.00000 25 -24.2408 2.00000 26 -24.1191 2.00000 27 -23.7426 2.00000 28 -23.7128 2.00000 29 -23.7055 2.00000 30 -23.6898 2.00000 31 -23.4074 2.00000 32 -23.3497 2.00000 33 -23.3362 2.00000 34 -23.3107 2.00000 35 -23.3076 2.00000 36 -23.2585 2.00000 37 -23.2015 2.00000 38 -23.1862 2.00000 39 -23.0891 2.00000 40 -23.0835 2.00000 41 -23.0179 2.00000 42 -22.9634 2.00000 43 -22.9115 2.00000 44 -22.8925 2.00000 45 -22.8518 2.00000 46 -22.7727 2.00000 47 -22.7682 2.00000 48 -22.7554 2.00000 49 -22.7493 2.00000 50 -22.4109 2.00000 51 -21.4911 2.00000 52 -21.4798 2.00000 53 -21.3985 2.00000 54 -21.3981 2.00000 55 -21.3717 2.00000 56 -21.3535 2.00000 57 -21.3402 2.00000 58 -21.3189 2.00000 59 -21.2720 2.00000 60 -21.2629 2.00000 61 -21.2490 2.00000 62 -21.2325 2.00000 63 -18.0107 2.00000 64 -17.8923 2.00000 65 -17.8235 2.00000 66 -17.7782 2.00000 67 -17.7691 2.00000 68 -17.6873 2.00000 69 -17.6720 2.00000 70 -17.3130 2.00000 71 -17.2391 2.00000 72 -17.1480 2.00000 73 -17.1433 2.00000 74 -16.8273 2.00000 75 -16.7818 2.00000 76 -16.7636 2.00000 77 -16.7369 2.00000 78 -16.7231 2.00000 79 -16.7157 2.00000 80 -16.6488 2.00000 81 -16.6477 2.00000 82 -16.5577 2.00000 83 -16.1662 2.00000 84 -16.1576 2.00000 85 -16.0776 2.00000 86 -16.0700 2.00000 87 -16.0431 2.00000 88 -16.0237 2.00000 89 -15.8909 2.00000 90 -15.8747 2.00000 91 -15.8526 2.00000 92 -15.8433 2.00000 93 -15.8340 2.00000 94 -15.8281 2.00000 95 -13.4274 2.00000 96 -13.2698 2.00000 97 -13.1885 2.00000 98 -13.1204 2.00000 99 -13.0559 2.00000 100 -12.9092 2.00000 101 -12.6487 2.00000 102 -12.5541 2.00000 103 -12.4035 2.00000 104 -12.3548 2.00000 105 -12.2354 2.00000 106 -12.2206 2.00000 107 -12.1836 2.00000 108 -12.0291 2.00000 109 -11.8737 2.00000 110 -11.8677 2.00000 111 -11.7498 2.00000 112 -11.6565 2.00000 113 -11.6250 2.00000 114 -11.5299 2.00000 115 -11.5263 2.00000 116 -11.3479 2.00000 117 -11.3244 2.00000 118 -11.2001 2.00000 119 -11.1019 2.00000 120 -11.0639 2.00000 121 -10.9318 2.00000 122 -10.9030 2.00000 123 -10.8942 2.00000 124 -10.8473 2.00000 125 -10.8010 2.00000 126 -10.8000 2.00000 127 -10.7436 2.00000 128 -10.6611 2.00000 129 -10.5847 2.00000 130 -10.5708 2.00000 131 -10.4427 2.00000 132 -10.4245 2.00000 133 -10.3801 2.00000 134 -10.1778 2.00000 135 -10.1674 2.00000 136 -10.0919 2.00000 137 -10.0898 2.00000 138 -10.0555 2.00000 139 -9.9734 2.00000 140 -9.9333 2.00000 141 -9.7135 2.00000 142 -9.6790 2.00000 143 -9.5488 2.00000 144 -9.4289 2.00000 145 -9.4105 2.00000 146 -9.3581 2.00000 147 -9.3127 2.00000 148 -9.2753 2.00000 149 -9.1306 2.00000 150 -9.0415 2.00000 151 -8.9744 2.00000 152 -8.9425 2.00000 153 -8.8892 2.00000 154 -8.6902 2.00000 155 -8.4541 2.00000 156 -8.4087 2.00000 157 -8.3815 2.00000 158 -8.2897 2.00000 159 -8.2159 2.00000 160 -8.1585 2.00000 161 -7.9933 2.00000 162 -7.9854 2.00000 163 -7.9587 2.00000 164 -7.9526 2.00000 165 -7.9199 2.00000 166 -7.8411 2.00000 167 -7.7703 2.00000 168 -7.7641 2.00000 169 -7.7327 2.00000 170 -7.6450 2.00000 171 -7.6358 2.00000 172 -7.5716 2.00000 173 -7.4979 2.00000 174 -7.4857 2.00000 175 -7.4737 2.00000 176 -7.4123 2.00000 177 -7.3940 2.00000 178 -7.2858 2.00000 179 -7.2334 2.00000 180 -7.2108 2.00000 181 -7.1772 2.00000 182 -7.1623 2.00000 183 -7.1221 2.00000 184 -7.0812 2.00000 185 -7.0611 2.00000 186 -7.0451 2.00000 187 -7.0227 2.00000 188 -6.9432 2.00000 189 -6.9395 2.00000 190 -6.8941 2.00000 191 -6.8925 2.00000 192 -6.8195 2.00000 193 -6.8183 2.00000 194 -6.7244 2.00000 195 -6.7224 2.00000 196 -6.6996 2.00000 197 -6.6658 2.00000 198 -6.5414 2.00000 199 -6.4571 2.00000 200 -6.4010 2.00000 201 -6.3511 2.00000 202 -6.3148 2.00000 203 -6.2752 2.00000 204 -6.2259 2.00000 205 -6.1951 2.00000 206 -6.1505 2.00000 207 -6.1122 2.00000 208 -6.0915 2.00000 209 -6.0556 2.00000 210 -6.0487 2.00000 211 -6.0344 2.00000 212 -6.0339 2.00000 213 -6.0246 2.00000 214 -6.0043 2.00000 215 -5.9942 2.00000 216 -5.9913 2.00000 217 -5.9770 2.00000 218 -5.9611 2.00000 219 -5.9359 2.00000 220 -5.9126 2.00000 221 -5.8752 2.00000 222 -5.8670 2.00000 223 -5.8529 2.00000 224 -5.8140 2.00000 225 -5.7932 2.00000 226 -5.7739 2.00000 227 -5.7681 2.00000 228 -5.7563 2.00000 229 -5.7240 2.00000 230 -5.6950 2.00000 231 -5.6802 2.00000 232 -5.6309 2.00000 233 -5.6095 2.00000 234 -5.5028 2.00000 235 -5.4855 2.00000 236 -5.4619 2.00000 237 -5.3948 2.00000 238 -5.3398 2.00000 239 -5.2821 2.00000 240 -5.2745 2.00000 241 -5.1900 2.00000 242 -5.1799 2.00000 243 -5.1706 2.00000 244 -5.1576 2.00000 245 -5.1559 2.00000 246 -5.1186 2.00000 247 -5.1157 2.00000 248 -5.0997 2.00000 249 -5.0819 2.00000 250 -5.0540 2.00000 251 -5.0428 2.00000 252 -5.0158 2.00000 253 -5.0125 2.00000 254 -4.9644 2.00000 255 -4.9164 2.00000 256 -4.9108 2.00000 257 -4.8859 2.00000 258 -4.8785 2.00000 259 -4.8227 2.00000 260 -4.8056 2.00000 261 -4.7828 2.00000 262 -4.7513 2.00000 263 -4.7374 2.00000 264 -4.7050 2.00000 265 -4.6905 2.00000 266 -4.5720 2.00000 267 -4.4712 2.00000 268 -4.3528 2.00000 269 -3.8437 2.00000 270 -3.6784 2.00000 271 -3.6560 2.00000 272 -3.5180 2.00000 273 -3.1447 2.00000 274 -3.0911 2.00000 275 -3.0829 2.00000 276 -3.0631 2.00000 277 -3.0092 2.00000 278 -2.9410 2.00000 279 -2.9386 2.00000 280 -2.9194 2.00000 281 -0.0726 0.00000 282 -0.0393 0.00000 283 0.5456 0.00000 284 0.7179 0.00000 285 0.7473 0.00000 286 0.9016 0.00000 287 0.9310 0.00000 288 1.2233 0.00000 289 1.6083 0.00000 290 1.7082 0.00000 291 1.7200 0.00000 292 1.7723 0.00000 293 1.8637 0.00000 294 1.8882 0.00000 295 1.9700 0.00000 296 2.0772 0.00000 297 2.1152 0.00000 298 2.1460 0.00000 299 2.2239 0.00000 300 2.3477 0.00000 301 2.3747 0.00000 302 2.4173 0.00000 303 2.5103 0.00000 304 2.5471 0.00000 305 2.5869 0.00000 306 2.6389 0.00000 307 2.6866 0.00000 308 2.6877 0.00000 309 2.7684 0.00000 310 2.7930 0.00000 311 2.8294 0.00000 312 2.8931 0.00000 313 2.9139 0.00000 314 2.9920 0.00000 315 3.0303 0.00000 316 3.0754 0.00000 317 3.1639 0.00000 318 3.1697 0.00000 319 3.2173 0.00000 320 3.2230 0.00000 321 3.2395 0.00000 322 3.2637 0.00000 323 3.2679 0.00000 324 3.3559 0.00000 325 3.3894 0.00000 326 3.4186 0.00000 327 3.4506 0.00000 328 3.4696 0.00000 329 3.5311 0.00000 330 3.5745 0.00000 331 3.6041 0.00000 332 3.6439 0.00000 333 3.6709 0.00000 334 3.7233 0.00000 335 3.7443 0.00000 336 3.7515 0.00000 337 3.7712 0.00000 338 3.8000 0.00000 339 3.8005 0.00000 340 3.8110 0.00000 341 3.8671 0.00000 342 3.8880 0.00000 343 3.9075 0.00000 344 3.9234 0.00000 345 3.9665 0.00000 346 4.0406 0.00000 347 4.0492 0.00000 348 4.0812 0.00000 349 4.1084 0.00000 350 4.1145 0.00000 351 4.1598 0.00000 352 4.1671 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.094 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.094 -1.336 0.000 0.003 -0.002 0.000 0.003 -0.002 0.000 0.000 -18.262 0.000 -0.000 -17.962 0.000 -0.000 0.001 0.003 0.000 -18.267 0.007 0.000 -17.967 0.007 -0.001 -0.002 -0.000 0.007 -18.259 -0.000 0.007 -17.960 0.000 0.000 -17.962 0.000 -0.000 -17.661 0.000 -0.000 0.001 0.003 0.000 -17.967 0.007 0.000 -17.666 0.007 -0.001 -0.002 -0.000 0.007 -17.960 -0.000 0.007 -17.659 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 0.000 0.000 0.002 0.000 -0.000 0.002 0.000 -0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.006 0.001 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.021 0.000 -0.048 0.022 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.197 0.000 -0.225 0.092 0.000 0.192 -0.078 0.000 0.000 -0.008 0.008 0.000 0.000 0.000 3.154 0.000 0.000 -1.142 0.000 0.000 0.057 -0.038 0.000 0.000 0.000 0.047 -0.225 0.000 2.628 0.364 0.000 -0.680 -0.292 0.000 0.000 -0.040 0.006 0.007 -0.021 0.092 0.000 0.364 3.157 0.000 -0.292 -1.127 0.000 0.000 -0.015 -0.025 -0.026 0.000 0.000 -1.142 0.000 0.000 1.141 0.000 0.000 -0.049 0.031 0.000 0.000 0.000 -0.048 0.192 0.000 -0.680 -0.292 0.000 0.740 0.223 0.000 0.000 0.032 -0.004 -0.007 0.022 -0.078 0.000 -0.292 -1.127 0.000 0.223 1.108 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.057 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.038 0.000 0.000 0.031 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.040 -0.015 0.000 0.032 0.012 0.000 0.000 0.005 -0.001 -0.000 -0.004 0.008 0.000 0.006 -0.025 0.000 -0.004 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.000 0.000 0.007 -0.026 0.000 -0.007 0.025 0.000 0.000 -0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130501 Edisp (eV): -9.53134 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127503.72309126781.68607************ -0.00000 -0.00000 711.96584 Hartree136502.55634136476.71919************ -0.00000 -0.00000 442.38335 E(xc) -2505.56296 -2509.43118 -2506.60240 0.00000 0.00000 2.13936 Local ************************254859.59124 0.00000 0.00000 -1105.24279 n-local -683.00220 -691.94629 -680.60280 0.00000 -0.00000 -2.71516 augment 154.28954 170.05289 156.06916 0.00000 0.00000 -2.61470 Kinetic 10153.84360 10374.77245 10180.19316 -0.00000 0.00000 -46.46137 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.69682 -11.21677 -8.36495 -0.00000 -0.00000 0.42502 ------------------------------------------------------------------------------------- Total -5.19863 -5.97599 -3.61912 0.00000 0.00000 -0.12045 in kB -2.16112 -2.48428 -1.50450 0.00000 0.00000 -0.05007 external pressure = -2.05 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.607E+02 0.765E-12 0.133E+04 0.601E+02 0.193E-12 -.133E+04 0.596E+00 0.000E+00 -.135E+01 0.180E-02 -.357E-12 -.518E-02 -.500E+02 -.426E-11 0.872E+03 0.495E+02 0.738E-12 -.869E+03 0.497E+00 0.000E+00 -.320E+01 -.184E-03 -.670E-12 0.503E-03 0.875E+02 -.649E+02 0.672E+03 -.877E+02 0.645E+02 -.669E+03 0.119E+00 0.378E+00 -.243E+01 -.872E-03 0.431E-02 0.122E-02 0.875E+02 0.649E+02 0.672E+03 -.877E+02 -.645E+02 -.669E+03 0.119E+00 -.378E+00 -.243E+01 -.872E-03 -.431E-02 0.122E-02 -.845E+02 0.366E-11 0.773E+03 0.841E+02 -.547E-12 -.772E+03 0.344E+00 0.000E+00 -.607E+00 -.220E-02 -.572E-12 0.203E-02 -.598E+02 -.176E-11 0.135E+04 0.585E+02 -.187E-12 -.134E+04 0.130E+01 0.000E+00 -.253E+01 -.104E-02 -.578E-12 0.274E-02 -.581E+01 -.457E+02 0.135E+04 0.695E+01 0.461E+02 -.135E+04 -.104E+01 -.419E+00 -.306E+01 -.321E-03 -.364E-02 0.119E-02 -.581E+01 0.457E+02 0.135E+04 0.695E+01 -.461E+02 -.135E+04 -.104E+01 0.419E+00 -.306E+01 -.321E-03 0.364E-02 0.119E-02 -.510E+01 0.212E+02 0.231E+03 0.480E+01 -.205E+02 -.230E+03 0.301E+00 -.633E+00 -.108E+01 0.126E-03 0.685E-03 0.704E-03 -.510E+01 -.212E+02 0.231E+03 0.480E+01 0.205E+02 -.230E+03 0.301E+00 0.633E+00 -.108E+01 0.126E-03 -.685E-03 0.704E-03 -.136E+02 0.642E+01 -.130E+03 0.135E+02 -.582E+01 0.131E+03 0.387E-01 -.594E+00 -.194E+01 0.177E-03 0.598E-04 -.245E-03 -.136E+02 -.642E+01 -.130E+03 0.135E+02 0.582E+01 0.131E+03 0.387E-01 0.594E+00 -.194E+01 0.177E-03 -.598E-04 -.245E-03 0.110E+02 -.276E-12 -.153E+03 -.113E+02 -.270E-12 0.154E+03 0.277E+00 0.000E+00 -.152E+01 0.346E-03 0.173E-12 -.235E-03 0.510E+01 0.848E-12 -.136E+03 -.480E+01 -.345E-11 0.138E+03 -.289E+00 0.000E+00 -.122E+01 -.562E-03 -.378E-12 -.400E-04 -.558E+00 0.186E+02 -.152E+03 0.284E+00 -.185E+02 0.154E+03 0.258E+00 -.756E-01 -.188E+01 -.461E-03 0.268E-03 0.105E-03 -.558E+00 -.186E+02 -.152E+03 0.284E+00 0.185E+02 0.154E+03 0.258E+00 0.756E-01 -.188E+01 -.461E-03 -.268E-03 0.105E-03 0.580E+01 0.266E+02 0.790E+02 -.602E+01 -.287E+02 -.749E+02 0.223E+00 0.205E+01 -.414E+01 0.325E-02 0.579E-03 -.181E-02 0.580E+01 -.266E+02 0.790E+02 -.602E+01 0.287E+02 -.749E+02 0.223E+00 -.205E+01 -.414E+01 0.325E-02 -.579E-03 -.181E-02 -.242E+01 0.127E+02 0.108E+03 0.376E+01 -.132E+02 -.108E+03 -.133E+01 0.571E+00 -.531E+00 -.210E-02 -.157E-02 -.323E-02 -.242E+01 -.127E+02 0.108E+03 0.376E+01 0.132E+02 -.108E+03 -.133E+01 -.571E+00 -.531E+00 -.210E-02 0.157E-02 -.323E-02 0.221E+02 0.430E+02 -.860E+03 -.204E+02 -.435E+02 0.867E+03 -.174E+01 0.509E+00 -.684E+01 0.204E-02 0.308E-02 0.148E-02 0.221E+02 -.430E+02 -.860E+03 -.204E+02 0.435E+02 0.867E+03 -.174E+01 -.509E+00 -.684E+01 0.204E-02 -.308E-02 0.148E-02 -.725E+01 0.156E+02 -.846E+03 0.805E+01 -.142E+02 0.854E+03 -.840E+00 -.130E+01 -.775E+01 -.763E-03 -.652E-03 -.615E-03 -.725E+01 -.156E+02 -.846E+03 0.805E+01 0.142E+02 0.854E+03 -.840E+00 0.130E+01 -.775E+01 -.763E-03 0.652E-03 -.615E-03 0.125E+02 -.110E-11 0.865E+03 -.124E+02 0.313E-12 -.865E+03 -.168E+00 0.000E+00 0.107E+00 0.129E-02 -.449E-12 -.229E-02 -.658E+02 -.404E-14 0.287E+03 0.659E+02 0.582E-12 -.286E+03 -.153E+00 0.000E+00 -.784E+00 0.410E-02 -.168E-11 0.934E-03 -.484E+02 -.546E+02 0.622E+03 0.488E+02 0.548E+02 -.621E+03 -.334E+00 -.240E+00 -.690E+00 -.137E-02 0.111E-02 0.656E-03 -.484E+02 0.546E+02 0.622E+03 0.488E+02 -.548E+02 -.621E+03 -.334E+00 0.240E+00 -.690E+00 -.137E-02 -.111E-02 0.656E-03 0.131E+02 0.109E-12 0.100E+04 -.126E+02 -.155E-12 -.100E+04 -.608E+00 0.000E+00 0.568E+00 0.689E-03 0.740E-13 0.178E-02 0.276E+02 0.320E-11 0.110E+04 -.281E+02 -.103E-12 -.110E+04 0.552E+00 0.000E+00 0.625E+00 -.676E-03 0.722E-12 0.216E-02 0.482E+02 -.338E+02 0.110E+04 -.487E+02 0.341E+02 -.110E+04 0.519E+00 -.393E+00 0.103E+01 -.823E-03 0.160E-02 -.292E-02 0.482E+02 0.338E+02 0.110E+04 -.487E+02 -.341E+02 -.110E+04 0.519E+00 0.393E+00 0.103E+01 -.823E-03 -.160E-02 -.292E-02 -.142E+03 -.141E+03 -.143E+03 0.168E+03 0.169E+03 0.161E+03 -.259E+02 -.287E+02 -.183E+02 0.588E-03 -.177E-03 -.141E-02 -.142E+03 0.141E+03 -.143E+03 0.168E+03 -.169E+03 0.161E+03 -.259E+02 0.287E+02 -.183E+02 0.588E-03 0.177E-03 -.141E-02 -.128E+03 0.246E+03 -.293E+02 0.155E+03 -.282E+03 0.352E+02 -.271E+02 0.359E+02 -.592E+01 -.211E-03 0.191E-02 -.457E-03 -.128E+03 -.246E+03 -.293E+02 0.155E+03 0.282E+03 0.352E+02 -.271E+02 -.359E+02 -.592E+01 -.211E-03 -.191E-02 -.457E-03 0.235E+03 0.632E+02 -.131E+03 -.277E+03 -.699E+02 0.146E+03 0.425E+02 0.665E+01 -.160E+02 0.133E-02 -.552E-03 -.154E-02 0.235E+03 -.632E+02 -.131E+03 -.277E+03 0.699E+02 0.146E+03 0.425E+02 -.665E+01 -.160E+02 0.133E-02 0.552E-03 -.154E-02 -.895E+02 -.199E+03 -.860E+02 0.104E+03 0.237E+03 0.977E+02 -.141E+02 -.380E+02 -.118E+02 0.206E-02 0.995E-03 -.931E-04 -.895E+02 0.199E+03 -.860E+02 0.104E+03 -.237E+03 0.977E+02 -.141E+02 0.380E+02 -.118E+02 0.206E-02 -.995E-03 -.931E-04 -.594E+02 0.215E+03 -.627E+02 0.670E+02 -.255E+03 0.742E+02 -.755E+01 0.400E+02 -.116E+02 -.204E-02 -.534E-02 0.116E-02 -.594E+02 -.215E+03 -.627E+02 0.670E+02 0.255E+03 0.742E+02 -.755E+01 -.400E+02 -.116E+02 -.204E-02 0.534E-02 0.116E-02 0.202E+03 -.357E+02 0.113E+02 -.239E+03 0.476E+02 -.428E+01 0.374E+02 -.119E+02 -.705E+01 -.395E-02 0.348E-02 0.374E-03 0.202E+03 0.357E+02 0.113E+02 -.239E+03 -.476E+02 -.428E+01 0.374E+02 0.119E+02 -.705E+01 -.395E-02 -.348E-02 0.374E-03 0.157E+02 -.194E+02 0.611E+03 -.211E+02 0.299E+02 -.644E+03 0.532E+01 -.104E+02 0.329E+02 0.384E-03 0.654E-06 -.106E-02 0.157E+02 0.194E+02 0.611E+03 -.211E+02 -.299E+02 -.644E+03 0.532E+01 0.104E+02 0.329E+02 0.384E-03 -.654E-06 -.106E-02 -.680E+02 0.177E+02 0.653E+03 0.759E+02 -.166E+02 -.695E+03 -.785E+01 -.108E+01 0.413E+02 0.149E-02 0.212E-02 -.327E-02 -.680E+02 -.177E+02 0.653E+03 0.759E+02 0.166E+02 -.695E+03 -.785E+01 0.108E+01 0.413E+02 0.149E-02 -.212E-02 -.327E-02 0.130E+03 -.771E-12 -.167E+03 -.937E+02 0.677E-12 0.183E+03 -.363E+02 0.000E+00 -.159E+02 -.417E-02 -.730E-12 0.544E-02 -.372E+02 0.442E+02 0.628E+03 0.595E+02 -.269E+02 -.633E+03 -.224E+02 -.174E+02 0.577E+01 0.343E-02 -.728E-03 -.736E-03 -.372E+02 -.442E+02 0.628E+03 0.595E+02 0.269E+02 -.633E+03 -.224E+02 0.174E+02 0.577E+01 0.343E-02 0.728E-03 -.736E-03 -.187E+03 -.112E+03 -.222E+03 0.210E+03 0.110E+03 0.259E+03 -.222E+02 0.238E+01 -.368E+02 -.702E-03 0.319E-02 0.101E-02 -.187E+03 0.112E+03 -.222E+03 0.210E+03 -.110E+03 0.259E+03 -.222E+02 -.238E+01 -.368E+02 -.702E-03 -.319E-02 0.101E-02 -.219E+02 0.156E+03 -.305E+03 -.665E+01 -.148E+03 0.330E+03 0.285E+02 -.786E+01 -.255E+02 0.677E-02 -.100E-02 0.372E-02 -.219E+02 -.156E+03 -.305E+03 -.665E+01 0.148E+03 0.330E+03 0.285E+02 0.786E+01 -.255E+02 0.677E-02 0.100E-02 0.372E-02 0.484E+02 0.670E+02 0.540E+03 -.583E+02 -.422E+02 -.557E+03 0.993E+01 -.249E+02 0.160E+02 -.470E-03 0.199E-02 0.866E-03 0.484E+02 -.670E+02 0.540E+03 -.583E+02 0.422E+02 -.557E+03 0.993E+01 0.249E+02 0.160E+02 -.470E-03 -.199E-02 0.866E-03 0.728E+02 -.250E+03 -.646E+03 -.830E+02 0.284E+03 0.634E+03 0.102E+02 -.345E+02 0.118E+02 -.626E-03 -.111E-04 -.102E-02 0.728E+02 0.250E+03 -.646E+03 -.830E+02 -.284E+03 0.634E+03 0.102E+02 0.345E+02 0.118E+02 -.626E-03 0.111E-04 -.102E-02 0.133E+03 0.288E+03 -.749E+03 -.149E+03 -.321E+03 0.743E+03 0.161E+02 0.335E+02 0.630E+01 0.368E-02 0.234E-02 0.102E-02 0.133E+03 -.288E+03 -.749E+03 -.149E+03 0.321E+03 0.743E+03 0.161E+02 -.335E+02 0.630E+01 0.368E-02 -.234E-02 0.102E-02 -.262E+03 0.215E+02 -.653E+03 0.298E+03 -.165E+02 0.639E+03 -.362E+02 -.499E+01 0.136E+02 -.714E-03 -.512E-04 0.255E-02 -.262E+03 -.215E+02 -.653E+03 0.298E+03 0.165E+02 0.639E+03 -.362E+02 0.499E+01 0.136E+02 -.714E-03 0.512E-04 0.255E-02 0.185E+03 -.197E+03 -.723E+03 -.205E+03 0.225E+03 0.715E+03 0.209E+02 -.278E+02 0.826E+01 0.172E-02 0.806E-03 -.614E-04 0.185E+03 0.197E+03 -.723E+03 -.205E+03 -.225E+03 0.715E+03 0.209E+02 0.278E+02 0.826E+01 0.172E-02 -.806E-03 -.614E-04 0.133E+03 0.221E+03 -.661E+03 -.150E+03 -.247E+03 0.650E+03 0.170E+02 0.265E+02 0.110E+02 -.133E-02 -.535E-03 0.109E-02 0.133E+03 -.221E+03 -.661E+03 -.150E+03 0.247E+03 0.650E+03 0.170E+02 -.265E+02 0.110E+02 -.133E-02 0.535E-03 0.109E-02 -.280E+03 0.545E+02 -.748E+03 0.320E+03 -.619E+02 0.743E+03 -.400E+02 0.739E+01 0.511E+01 -.114E-02 0.716E-03 0.111E-02 -.280E+03 -.545E+02 -.748E+03 0.320E+03 0.619E+02 0.743E+03 -.400E+02 -.739E+01 0.511E+01 -.114E-02 -.716E-03 0.111E-02 -.107E+00 0.481E+02 -.125E+04 0.469E+01 -.470E+02 0.131E+04 -.460E+01 -.119E+01 -.531E+02 0.168E-02 0.707E-03 -.168E-02 -.107E+00 -.481E+02 -.125E+04 0.469E+01 0.470E+02 0.131E+04 -.460E+01 0.119E+01 -.531E+02 0.168E-02 -.707E-03 -.168E-02 0.334E+02 0.199E+02 -.125E+04 -.407E+02 -.206E+02 0.130E+04 0.734E+01 0.783E+00 -.537E+02 -.253E-02 -.452E-03 -.360E-03 0.334E+02 -.199E+02 -.125E+04 -.407E+02 0.206E+02 0.130E+04 0.734E+01 -.783E+00 -.537E+02 -.253E-02 0.452E-03 -.360E-03 -.128E+03 0.315E-11 -.596E+03 0.970E+02 0.873E-12 0.577E+03 0.312E+02 0.000E+00 0.183E+02 0.113E-02 -.208E-11 -.106E-01 0.139E+03 0.652E-12 -.260E+03 -.103E+03 -.692E-12 0.269E+03 -.356E+02 0.000E+00 -.865E+01 -.230E-02 0.595E-12 -.267E-02 -.145E+03 0.758E-12 -.570E+03 0.114E+03 -.102E-11 0.559E+03 0.306E+02 0.000E+00 0.107E+02 -.187E-02 0.876E-12 0.155E-02 -.188E+01 -.653E+02 0.901E+03 -.631E+01 0.976E+02 -.907E+03 0.820E+01 -.324E+02 0.574E+01 -.880E-03 -.497E-03 0.193E-02 -.188E+01 0.653E+02 0.901E+03 -.631E+01 -.976E+02 -.907E+03 0.820E+01 0.324E+02 0.574E+01 -.880E-03 0.497E-03 0.193E-02 0.124E+03 -.128E+03 -.571E+03 -.123E+03 0.127E+03 0.533E+03 -.789E+00 0.103E+01 0.383E+02 -.153E-02 -.447E-04 -.309E-02 0.124E+03 0.128E+03 -.571E+03 -.123E+03 -.127E+03 0.533E+03 -.789E+00 -.103E+01 0.383E+02 -.153E-02 0.447E-04 -.309E-02 0.101E+03 0.167E+03 -.541E+03 -.109E+03 -.169E+03 0.506E+03 0.750E+01 0.128E+01 0.355E+02 0.217E-02 -.121E-02 0.156E-02 0.101E+03 -.167E+03 -.541E+03 -.109E+03 0.169E+03 0.506E+03 0.750E+01 -.128E+01 0.355E+02 0.217E-02 0.121E-02 0.156E-02 0.142E+02 0.509E+01 0.864E+03 0.687E+01 0.461E+01 -.841E+03 -.211E+02 -.968E+01 -.237E+02 -.169E-02 -.850E-03 0.315E-02 0.142E+02 -.509E+01 0.864E+03 0.687E+01 -.461E+01 -.841E+03 -.211E+02 0.968E+01 -.237E+02 -.169E-02 0.850E-03 0.315E-02 0.618E+02 0.126E-11 0.276E+03 -.388E+02 -.400E-12 -.244E+03 -.230E+02 0.000E+00 -.322E+02 -.410E-02 0.444E-12 0.357E-02 -.134E+03 0.928E-12 -.945E+03 0.138E+03 -.834E-12 0.905E+03 -.390E+01 0.000E+00 0.398E+02 -.209E-01 0.405E-13 0.204E-03 0.413E+02 0.198E-12 0.881E+02 -.431E+02 0.182E-12 -.964E+02 0.178E+01 0.000E+00 0.832E+01 -.272E-03 -.114E-12 0.281E-03 0.905E+02 0.350E-12 -.906E+02 -.977E+02 0.160E-12 0.951E+02 0.715E+01 0.000E+00 -.457E+01 0.363E-03 -.140E-12 -.184E-03 0.537E+02 0.976E+01 0.149E+03 -.595E+02 -.993E+01 -.153E+03 0.579E+01 0.152E+00 0.376E+01 -.116E-03 0.257E-03 0.325E-03 0.537E+02 -.976E+01 0.149E+03 -.595E+02 0.993E+01 -.153E+03 0.579E+01 -.152E+00 0.376E+01 -.116E-03 -.257E-03 0.325E-03 -.113E+01 0.530E+02 0.306E+02 0.934E+00 -.583E+02 -.254E+02 0.179E+00 0.524E+01 -.519E+01 0.103E-03 0.465E-04 0.547E-03 -.113E+01 -.530E+02 0.306E+02 0.934E+00 0.583E+02 -.254E+02 0.179E+00 -.524E+01 -.519E+01 0.103E-03 -.465E-04 0.547E-03 -.425E+02 -.708E+01 0.730E+02 0.453E+02 0.547E+01 -.806E+02 -.281E+01 0.165E+01 0.755E+01 -.212E-04 0.199E-03 0.101E-03 -.425E+02 0.708E+01 0.730E+02 0.453E+02 -.547E+01 -.806E+02 -.281E+01 -.165E+01 0.755E+01 -.212E-04 -.199E-03 0.101E-03 0.201E+02 -.442E+02 -.179E+02 -.272E+02 0.475E+02 0.173E+02 0.706E+01 -.335E+01 0.553E+00 0.155E-03 -.391E-04 -.814E-04 0.201E+02 0.442E+02 -.179E+02 -.272E+02 -.475E+02 0.173E+02 0.706E+01 0.335E+01 0.553E+00 0.155E-03 0.391E-04 -.814E-04 -.644E+02 0.270E+02 -.656E+02 0.723E+02 -.260E+02 0.674E+02 -.782E+01 -.104E+01 -.178E+01 0.543E-03 -.138E-03 -.282E-03 -.644E+02 -.270E+02 -.656E+02 0.723E+02 0.260E+02 0.674E+02 -.782E+01 0.104E+01 -.178E+01 0.543E-03 0.138E-03 -.282E-03 -.439E+01 0.518E+02 0.525E+02 0.362E+01 -.557E+02 -.597E+02 0.809E+00 0.386E+01 0.727E+01 0.241E-03 -.256E-03 -.556E-03 -.439E+01 -.518E+02 0.525E+02 0.362E+01 0.557E+02 -.597E+02 0.809E+00 -.386E+01 0.727E+01 0.241E-03 0.256E-03 -.556E-03 0.889E+01 0.885E+02 0.977E+02 -.898E+01 -.964E+02 -.990E+02 0.101E+00 0.787E+01 0.132E+01 0.112E-04 0.561E-03 0.561E-03 0.889E+01 -.885E+02 0.977E+02 -.898E+01 0.964E+02 -.990E+02 0.101E+00 -.787E+01 0.132E+01 0.112E-04 -.561E-03 0.561E-03 -.150E+02 0.294E+01 0.138E+02 0.184E+02 -.176E+01 -.777E+01 -.347E+01 -.118E+01 -.599E+01 -.888E-04 0.756E-04 0.192E-03 -.150E+02 -.294E+01 0.138E+02 0.184E+02 0.176E+01 -.777E+01 -.347E+01 0.118E+01 -.599E+01 -.888E-04 -.756E-04 0.192E-03 -.350E+02 0.384E-12 -.219E+03 0.358E+02 0.169E-12 0.227E+03 -.760E+00 0.000E+00 -.848E+01 -.285E-03 -.280E-12 0.316E-03 -.944E+02 0.425E-13 -.565E+02 0.102E+03 0.200E-12 0.530E+02 -.779E+01 0.000E+00 0.356E+01 -.789E-03 -.326E-12 0.350E-04 0.441E+02 -.264E-12 0.531E+02 -.469E+02 -.101E-12 -.608E+02 0.275E+01 0.000E+00 0.764E+01 -.256E-03 0.102E-12 -.547E-03 -.393E+02 0.469E-12 -.180E+03 0.403E+02 -.170E-12 0.187E+03 -.957E+00 0.000E+00 -.699E+01 -.213E-03 0.989E-13 -.219E-03 0.936E+02 -.333E-12 -.115E+03 -.100E+03 -.141E-12 0.120E+03 0.669E+01 0.000E+00 -.520E+01 -.399E-03 0.119E-12 -.224E-03 -.105E+03 -.211E-12 -.535E+02 0.113E+03 -.190E-12 0.499E+02 -.767E+01 0.000E+00 0.366E+01 -.466E-04 0.127E-12 -.726E-04 -.506E+02 0.219E+02 0.966E+02 0.557E+02 -.243E+02 -.928E+02 -.508E+01 0.235E+01 -.380E+01 0.127E-04 -.169E-03 0.265E-03 -.506E+02 -.219E+02 0.966E+02 0.557E+02 0.243E+02 -.928E+02 -.508E+01 -.235E+01 -.380E+01 0.127E-04 0.169E-03 0.265E-03 0.198E+02 0.490E+02 0.193E+03 -.219E+02 -.552E+02 -.197E+03 0.210E+01 0.611E+01 0.398E+01 0.104E-03 0.300E-04 0.345E-03 0.198E+02 -.490E+02 0.193E+03 -.219E+02 0.552E+02 -.197E+03 0.210E+01 -.611E+01 0.398E+01 0.104E-03 -.300E-04 0.345E-03 0.631E+02 -.191E+02 -.166E+03 -.698E+02 0.172E+02 0.170E+03 0.668E+01 0.184E+01 -.439E+01 0.253E-04 0.294E-03 -.272E-03 0.631E+02 0.191E+02 -.166E+03 -.698E+02 -.172E+02 0.170E+03 0.668E+01 -.184E+01 -.439E+01 0.253E-04 -.294E-03 -.272E-03 -.944E+01 -.462E+02 -.162E+03 0.152E+02 0.495E+02 0.166E+03 -.575E+01 -.339E+01 -.385E+01 -.399E-03 0.947E-04 -.375E-03 -.944E+01 0.462E+02 -.162E+03 0.152E+02 -.495E+02 0.166E+03 -.575E+01 0.339E+01 -.385E+01 -.399E-03 -.947E-04 -.375E-03 0.444E+02 0.157E+02 -.189E+03 -.490E+02 -.131E+02 0.195E+03 0.457E+01 -.267E+01 -.623E+01 0.181E-03 -.104E-03 0.280E-03 0.444E+02 -.157E+02 -.189E+03 -.490E+02 0.131E+02 0.195E+03 0.457E+01 0.267E+01 -.623E+01 0.181E-03 0.104E-03 0.280E-03 -.116E+02 0.500E+02 -.134E+03 0.172E+02 -.531E+02 0.136E+03 -.561E+01 0.316E+01 -.221E+01 0.539E-03 -.479E-03 0.268E-03 -.116E+02 -.500E+02 -.134E+03 0.172E+02 0.531E+02 0.136E+03 -.561E+01 -.316E+01 -.221E+01 0.539E-03 0.479E-03 0.268E-03 0.177E+02 0.693E+02 0.167E+03 -.191E+02 -.769E+02 -.169E+03 0.128E+01 0.754E+01 0.166E+01 -.996E-04 -.349E-03 0.320E-03 0.177E+02 -.693E+02 0.167E+03 -.191E+02 0.769E+02 -.169E+03 0.128E+01 -.754E+01 0.166E+01 -.996E-04 0.349E-03 0.320E-03 0.457E+02 -.371E+02 0.198E+03 -.502E+02 0.420E+02 -.202E+03 0.441E+01 -.488E+01 0.434E+01 -.588E-04 -.405E-03 0.233E-03 0.457E+02 0.371E+02 0.198E+03 -.502E+02 -.420E+02 -.202E+03 0.441E+01 0.488E+01 0.434E+01 -.588E-04 0.405E-03 0.233E-03 -.170E+02 0.191E-12 0.146E+03 0.197E+02 -.496E-13 -.153E+03 -.278E+01 0.000E+00 0.678E+01 -.805E-04 0.299E-13 0.300E-03 0.637E+02 -.772E-12 -.207E+03 -.712E+02 -.110E-12 0.211E+03 0.749E+01 0.000E+00 -.400E+01 0.737E-03 0.118E-13 -.455E-03 0.849E+02 0.163E-12 0.523E+02 -.931E+02 -.750E-13 -.529E+02 0.821E+01 0.000E+00 0.563E+00 0.403E-03 0.400E-13 0.163E-03 -.813E+02 0.708E-14 -.209E+03 0.877E+02 -.126E-12 0.214E+03 -.640E+01 0.000E+00 -.558E+01 0.353E-03 0.192E-13 0.611E-03 ----------------------------------------------------------------------------------------------- 0.670E+02 0.149E-10 0.131E+03 0.369E-12 -.344E-13 0.171E-11 -.670E+02 0.000E+00 -.131E+03 -.142E-01 0.521E-11 0.620E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.94199 8.02780 1.56670 0.004780 0.000000 -0.012309 4.45612 8.02780 4.08873 -0.002348 0.000000 -0.005716 5.59033 13.19756 4.55809 -0.003767 -0.001666 0.002813 5.59033 2.85804 4.55809 -0.003767 0.001666 0.002813 0.02652 0.00000 4.20652 0.001570 0.000000 -0.002998 3.41771 0.00000 1.34143 -0.001883 0.000000 0.000148 2.87342 4.95358 2.18257 0.003697 -0.000469 -0.001823 2.87342 11.10202 2.18257 0.003697 0.000469 -0.001823 8.87920 12.18000 3.26259 -0.007812 0.008945 -0.001460 8.87920 3.87560 3.26259 -0.007812 -0.008945 -0.001460 1.39695 12.18912 7.97696 -0.008992 0.003916 -0.002489 1.39695 3.86648 7.97696 -0.008992 -0.003916 -0.002489 8.39666 0.00000 8.23634 -0.017035 0.000000 -0.008380 3.46305 8.02780 7.97969 0.014414 0.000000 0.014715 6.16083 11.80324 8.21288 -0.004981 0.001310 -0.005510 6.16083 4.25236 8.21288 -0.004981 -0.001310 -0.005510 8.52879 13.35465 6.15721 -0.003577 -0.001272 0.017124 8.52879 2.70095 6.15721 -0.003577 0.001272 0.017124 3.78807 10.75398 5.94441 -0.006244 -0.021257 0.029455 3.78807 5.30162 5.94441 -0.006244 0.021257 0.029455 8.52534 13.28095 9.90210 -0.013186 -0.002190 -0.011527 8.52534 2.77465 9.90210 -0.013186 0.002190 -0.011527 3.56458 10.76165 9.81664 -0.002009 0.026942 -0.043391 3.56458 5.29395 9.81664 -0.002009 -0.026942 -0.043391 1.37901 8.02780 2.79041 -0.002992 0.000000 -0.008753 7.54753 8.02780 4.89799 0.002223 0.000000 0.002348 2.76892 14.11985 3.69243 0.001614 0.000184 0.001913 2.76892 1.93575 3.69243 0.001614 -0.000184 0.001913 6.45495 0.00000 1.99320 -0.002796 0.000000 0.003898 0.41540 0.00000 1.02472 -0.003370 0.000000 0.002996 5.69500 5.70640 1.17659 -0.004435 0.002279 0.002291 5.69500 10.34920 1.17659 -0.004435 -0.002279 0.002291 4.75117 11.66523 6.59980 -0.007403 0.000240 -0.015019 4.75117 4.39037 6.59980 -0.007403 -0.000240 -0.015019 9.49090 12.28045 6.44458 0.013063 -0.007136 -0.012326 9.49090 3.77515 6.44458 0.013063 0.007136 -0.012326 7.18742 13.05557 6.66148 0.009447 0.007095 -0.004920 7.18742 3.00003 6.66148 0.009447 -0.007095 -0.004920 9.03268 14.68038 6.61426 -0.005049 -0.003224 -0.019336 9.03268 1.37522 6.61426 -0.005049 0.003224 -0.019336 3.96876 9.35995 6.40798 -0.005504 0.017820 -0.020727 3.96876 6.69565 6.40798 -0.005504 -0.017820 -0.020727 2.37875 11.22171 6.19478 -0.000447 0.011147 0.014234 2.37875 4.83389 6.19478 -0.000447 -0.011147 0.014234 8.41857 13.48370 4.62920 0.010317 -0.000393 0.013116 8.41857 2.57190 4.62920 0.010317 0.000393 0.013116 4.03448 10.78104 4.46493 0.017221 -0.006424 -0.009778 4.03448 5.27456 4.46493 0.017221 0.006424 -0.009778 1.49932 8.02780 7.11607 -0.027330 0.000000 0.002606 7.80163 10.49723 3.20491 -0.005823 0.001552 -0.003085 7.80163 5.55837 3.20491 -0.005823 -0.001552 -0.003085 2.08960 14.02680 7.10609 -0.008621 -0.003095 -0.000110 2.08960 2.02880 7.10609 -0.008621 0.003095 -0.000110 7.29592 10.13496 7.49942 0.018871 -0.015564 -0.012670 7.29592 5.92064 7.49942 0.018871 0.015564 -0.012670 0.80577 10.99527 4.00818 0.005098 -0.001138 0.009895 0.80577 5.06033 4.00818 0.005098 0.001138 0.009895 2.97016 11.99361 9.16354 0.003018 -0.016262 0.018272 2.97016 4.06199 9.16354 0.003018 0.016262 0.018272 7.74999 12.06780 9.43027 -0.009979 -0.006440 0.018952 7.74999 3.98780 9.43027 -0.009979 0.006440 0.018952 0.24393 13.24301 9.20476 0.028294 0.011349 -0.002026 0.24393 2.81259 9.20476 0.028294 -0.011349 -0.002026 7.77381 14.50603 9.38209 0.001591 0.011659 -0.003199 7.77381 1.54957 9.38209 0.001591 -0.011659 -0.003199 2.84912 9.56804 9.15275 0.000139 -0.006944 -0.006349 2.84912 6.48756 9.15275 0.000139 0.006944 -0.006349 4.99953 10.71172 9.41888 0.006347 -0.011978 0.011084 4.99953 5.34388 9.41888 0.006347 0.011978 0.011084 8.64837 13.32329 11.33609 -0.004144 -0.007092 -0.000517 8.64837 2.73231 11.33609 -0.004144 0.007092 -0.000517 3.36764 10.74051 11.23887 -0.004806 -0.000097 0.032145 3.36764 5.31509 11.23887 -0.004806 0.000097 0.032145 5.35555 8.02780 8.71132 -0.039761 0.000000 0.021593 6.51759 0.00000 7.33389 -0.009929 0.000000 -0.001642 0.74579 0.00000 8.81802 0.009454 0.000000 0.012750 0.59225 2.95787 2.00692 -0.006016 0.001951 -0.003556 0.59225 13.09773 2.00692 -0.006016 -0.001951 -0.003556 5.28581 13.63356 8.72814 -0.005313 -0.003863 -0.007386 5.28581 2.42204 8.72814 -0.005313 0.003863 -0.007386 0.42056 10.38758 8.61962 -0.003329 0.008515 0.012702 0.42056 5.66802 8.61962 -0.003329 -0.008515 0.012702 7.29478 3.11198 2.06279 -0.010174 0.000807 -0.002528 7.29478 12.94362 2.06279 -0.010174 -0.000807 -0.002528 5.34365 0.00000 4.81361 -0.012610 0.000000 0.006303 0.97130 0.00000 11.40110 0.013797 0.000000 0.017518 1.27416 8.02780 6.17406 0.003576 0.000000 -0.020221 0.66621 8.02780 7.61641 0.000351 0.000000 0.021696 6.95208 10.45786 2.66008 0.002368 0.000858 -0.007904 6.95208 5.59774 2.66008 0.002368 -0.000858 -0.007904 7.76146 9.77990 3.89836 0.006660 -0.002283 -0.000611 7.76146 6.27570 3.89836 0.006660 0.002283 -0.000611 2.39928 13.83905 6.19807 -0.000323 -0.001492 -0.003427 2.39928 2.21655 6.19807 -0.000323 0.001492 -0.003427 1.19830 14.44480 7.00017 0.007029 0.005900 0.004390 1.19830 1.61080 7.00017 0.007029 -0.005900 0.004390 8.25536 10.25010 7.68917 0.006953 0.005239 0.007246 8.25536 5.80550 7.68917 0.006953 -0.005239 0.007246 7.22356 9.68450 6.63726 0.009035 0.003827 0.008862 7.22356 6.37110 6.63726 0.009035 -0.003827 0.008862 0.79889 10.02232 3.85483 -0.004258 -0.012515 -0.010643 0.79889 6.03328 3.85483 -0.004258 0.012515 -0.010643 1.31595 11.14398 4.87125 0.008153 0.016255 0.007630 1.31595 4.91162 4.87125 0.008153 -0.016255 0.007630 5.46387 8.02780 9.67693 0.009512 0.000000 -0.031406 6.24256 8.02780 8.32331 0.025826 0.000000 -0.009981 6.17047 0.00000 6.41750 0.008406 0.000000 -0.022567 0.89887 0.00000 9.81457 -0.004409 0.000000 0.008360 5.73947 0.00000 7.91535 -0.002404 0.000000 0.022436 1.62165 0.00000 8.40536 0.001842 0.000000 -0.006864 1.35115 2.59933 2.57580 0.003041 -0.003524 0.001405 1.35115 13.45627 2.57580 0.003041 0.003524 0.001405 0.32050 2.14612 1.49498 -0.001896 0.002026 -0.001661 0.32050 13.90948 1.49498 -0.001896 -0.002026 -0.001661 4.50448 13.42379 9.28273 -0.001549 -0.006723 -0.001518 4.50448 2.63181 9.28273 -0.001549 0.006723 -0.001518 6.01040 14.06592 9.25357 0.001007 0.001227 0.003286 6.01040 1.98968 9.25357 0.001007 -0.001227 0.003286 9.49141 10.70101 9.38457 0.010977 -0.001637 -0.004263 9.49141 5.35459 9.38457 0.010977 0.001637 -0.004263 1.25621 9.92612 8.97019 0.000900 -0.004990 0.000093 1.25621 6.12948 8.97019 0.000900 0.004990 0.000093 7.11700 2.16425 1.83730 0.000497 0.016141 0.001618 7.11700 13.89135 1.83730 0.000497 -0.016141 0.001618 6.73287 3.70686 1.50893 0.004532 -0.009605 0.006331 6.73287 12.34874 1.50893 0.004532 0.009605 0.006331 5.69744 0.00000 3.87897 -0.003867 0.000000 0.001608 0.12828 0.00000 11.88419 -0.024301 0.000000 -0.003218 4.36967 0.00000 4.72493 0.012887 0.000000 0.001063 1.68641 0.00000 12.05476 -0.034059 0.000000 -0.016183 ----------------------------------------------------------------------------------- total drift: -0.021471 0.000000 0.015233 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4708531123 eV energy without entropy= -680.4708531123 energy(sigma->0) = -680.47085311 d Force = 0.9056258E-03[ 0.435E-03, 0.138E-02] d Energy = 0.9294754E-03-0.238E-04 d Force = 0.1168666E+02[ 0.117E+02, 0.117E+02] d Ewald = 0.1168666E+02 0.285E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.9910835E-04 (-0.2280640E-01) number of electron 560.0000003 magnetization augmentation part 34.9593544 magnetization free energy = -0.670939411436E+03 energy without entropy= -0.670939411436E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4552886E-03 (-0.5025873E-03) number of electron 560.0000003 magnetization augmentation part 34.9591469 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9301 0.9301 free energy = -0.670939866725E+03 energy without entropy= -0.670939866725E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2195953E-04 (-0.1022698E-04) number of electron 560.0000003 magnetization augmentation part 34.9592175 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4556 1.0059 1.9052 free energy = -0.670939844765E+03 energy without entropy= -0.670939844765E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2165012E-05 (-0.9988709E-05) number of electron 560.0000003 magnetization augmentation part 34.9592175 magnetization free energy = -0.670939846930E+03 energy without entropy= -0.670939846930E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0962 2 -39.8142 3 -39.5880 4 -39.5880 5 -39.9259 6 -40.5840 7 -40.4981 8 -40.4981 9 -44.2101 10 -44.2101 11 -42.3989 12 -42.3989 13 -42.3436 14 -42.3763 15 -42.3120 16 -42.3120 17 -99.0818 18 -99.0818 19 -98.7393 20 -98.7393 21 -97.1100 22 -97.1100 23 -97.2090 24 -97.2090 25 -98.1770 26 -98.3752 27 -98.1911 28 -98.1911 29 -98.1022 30 -97.5057 31 -98.1313 32 -98.1313 33 -78.2815 34 -78.2815 35 -78.5324 36 -78.5324 37 -78.5210 38 -78.5210 39 -78.6957 40 -78.6957 41 -78.2807 42 -78.2807 43 -78.4202 44 -78.4202 45 -78.9819 46 -78.9819 47 -78.2687 48 -78.2687 49 -79.4002 50 -80.3042 51 -80.3042 52 -78.9187 53 -78.9187 54 -79.0275 55 -79.0275 56 -79.9921 57 -79.9921 58 -77.0082 59 -77.0082 60 -76.8873 61 -76.8873 62 -76.8375 63 -76.8375 64 -76.9967 65 -76.9967 66 -77.1968 67 -77.1968 68 -76.9225 69 -76.9225 70 -76.1956 71 -76.1956 72 -76.2869 73 -76.2869 74 -78.5322 75 -78.6482 76 -77.9898 77 -80.2086 78 -80.2086 79 -78.1492 80 -78.1492 81 -78.5324 82 -78.5324 83 -80.3573 84 -80.3573 85 -79.5710 86 -77.9440 87 -43.4617 88 -43.2257 89 -43.3132 90 -43.3132 91 -43.5395 92 -43.5395 93 -42.7836 94 -42.7836 95 -42.4202 96 -42.4202 97 -42.4379 98 -42.4379 99 -42.9032 100 -42.9032 101 -43.6430 102 -43.6430 103 -42.6455 104 -42.6455 105 -42.3472 106 -42.5086 107 -42.3673 108 -40.8686 109 -42.5864 110 -42.2797 111 -43.2192 112 -43.2192 113 -43.3975 114 -43.3975 115 -41.7449 116 -41.7449 117 -41.4404 118 -41.4404 119 -42.1456 120 -42.1456 121 -41.3604 122 -41.3604 123 -43.6718 124 -43.6718 125 -43.7781 126 -43.7781 127 -42.9084 128 -41.7414 129 -43.4431 130 -42.0155 E-fermi : -2.6623 XC(G=0): -3.8836 alpha+bet : -3.0568 Fermi energy: -2.6622720616 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7971 2.00000 2 -33.2990 2.00000 3 -33.2205 2.00000 4 -33.2204 2.00000 5 -32.6417 2.00000 6 -32.5420 2.00000 7 -32.3307 2.00000 8 -32.3302 2.00000 9 -27.5101 2.00000 10 -27.5030 2.00000 11 -27.1014 2.00000 12 -27.0936 2.00000 13 -25.5697 2.00000 14 -25.5633 2.00000 15 -25.4607 2.00000 16 -25.4551 2.00000 17 -24.9929 2.00000 18 -24.9910 2.00000 19 -24.7895 2.00000 20 -24.7866 2.00000 21 -24.7522 2.00000 22 -24.7504 2.00000 23 -24.5126 2.00000 24 -24.5108 2.00000 25 -24.2426 2.00000 26 -24.1216 2.00000 27 -23.7432 2.00000 28 -23.7132 2.00000 29 -23.7009 2.00000 30 -23.6856 2.00000 31 -23.4092 2.00000 32 -23.3498 2.00000 33 -23.3380 2.00000 34 -23.3108 2.00000 35 -23.3099 2.00000 36 -23.2587 2.00000 37 -23.2034 2.00000 38 -23.1880 2.00000 39 -23.0915 2.00000 40 -23.0849 2.00000 41 -23.0168 2.00000 42 -22.9616 2.00000 43 -22.9079 2.00000 44 -22.8889 2.00000 45 -22.8527 2.00000 46 -22.7739 2.00000 47 -22.7697 2.00000 48 -22.7555 2.00000 49 -22.7496 2.00000 50 -22.4118 2.00000 51 -21.4947 2.00000 52 -21.4828 2.00000 53 -21.4086 2.00000 54 -21.4057 2.00000 55 -21.3728 2.00000 56 -21.3561 2.00000 57 -21.3297 2.00000 58 -21.3108 2.00000 59 -21.2688 2.00000 60 -21.2588 2.00000 61 -21.2492 2.00000 62 -21.2329 2.00000 63 -18.0074 2.00000 64 -17.8930 2.00000 65 -17.8241 2.00000 66 -17.7841 2.00000 67 -17.7677 2.00000 68 -17.6778 2.00000 69 -17.6631 2.00000 70 -17.3120 2.00000 71 -17.2376 2.00000 72 -17.1754 2.00000 73 -17.1468 2.00000 74 -16.8274 2.00000 75 -16.7821 2.00000 76 -16.7635 2.00000 77 -16.7375 2.00000 78 -16.7229 2.00000 79 -16.7140 2.00000 80 -16.6499 2.00000 81 -16.6482 2.00000 82 -16.5373 2.00000 83 -16.1683 2.00000 84 -16.1580 2.00000 85 -16.0774 2.00000 86 -16.0695 2.00000 87 -16.0425 2.00000 88 -16.0240 2.00000 89 -15.8926 2.00000 90 -15.8752 2.00000 91 -15.8536 2.00000 92 -15.8460 2.00000 93 -15.8342 2.00000 94 -15.8290 2.00000 95 -13.4772 2.00000 96 -13.3217 2.00000 97 -13.1943 2.00000 98 -13.1128 2.00000 99 -12.9983 2.00000 100 -12.8272 2.00000 101 -12.6485 2.00000 102 -12.5504 2.00000 103 -12.4041 2.00000 104 -12.3543 2.00000 105 -12.2310 2.00000 106 -12.2184 2.00000 107 -12.1826 2.00000 108 -12.0339 2.00000 109 -11.8458 2.00000 110 -11.8357 2.00000 111 -11.7310 2.00000 112 -11.6670 2.00000 113 -11.6583 2.00000 114 -11.5997 2.00000 115 -11.5414 2.00000 116 -11.3530 2.00000 117 -11.3154 2.00000 118 -11.1748 2.00000 119 -11.0927 2.00000 120 -11.0250 2.00000 121 -10.9634 2.00000 122 -10.9532 2.00000 123 -10.8903 2.00000 124 -10.8469 2.00000 125 -10.7574 2.00000 126 -10.7507 2.00000 127 -10.7022 2.00000 128 -10.6581 2.00000 129 -10.5968 2.00000 130 -10.5886 2.00000 131 -10.4995 2.00000 132 -10.4107 2.00000 133 -10.4095 2.00000 134 -10.2148 2.00000 135 -10.1729 2.00000 136 -10.0976 2.00000 137 -10.0830 2.00000 138 -10.0521 2.00000 139 -9.9597 2.00000 140 -9.9381 2.00000 141 -9.6928 2.00000 142 -9.6554 2.00000 143 -9.5389 2.00000 144 -9.4256 2.00000 145 -9.3716 2.00000 146 -9.3704 2.00000 147 -9.3537 2.00000 148 -9.2788 2.00000 149 -9.2399 2.00000 150 -8.9820 2.00000 151 -8.9682 2.00000 152 -8.9064 2.00000 153 -8.8922 2.00000 154 -8.7195 2.00000 155 -8.4119 2.00000 156 -8.3650 2.00000 157 -8.3549 2.00000 158 -8.3164 2.00000 159 -8.2232 2.00000 160 -8.1633 2.00000 161 -8.0481 2.00000 162 -8.0067 2.00000 163 -7.9692 2.00000 164 -7.8993 2.00000 165 -7.8925 2.00000 166 -7.8405 2.00000 167 -7.8045 2.00000 168 -7.7724 2.00000 169 -7.7391 2.00000 170 -7.6616 2.00000 171 -7.6581 2.00000 172 -7.5833 2.00000 173 -7.5059 2.00000 174 -7.4540 2.00000 175 -7.4461 2.00000 176 -7.3355 2.00000 177 -7.3281 2.00000 178 -7.2879 2.00000 179 -7.2872 2.00000 180 -7.2461 2.00000 181 -7.2222 2.00000 182 -7.2016 2.00000 183 -7.1735 2.00000 184 -7.1071 2.00000 185 -7.0755 2.00000 186 -7.0649 2.00000 187 -6.9998 2.00000 188 -6.9816 2.00000 189 -6.9294 2.00000 190 -6.9083 2.00000 191 -6.9048 2.00000 192 -6.8372 2.00000 193 -6.7611 2.00000 194 -6.7129 2.00000 195 -6.6988 2.00000 196 -6.6527 2.00000 197 -6.6169 2.00000 198 -6.5437 2.00000 199 -6.4458 2.00000 200 -6.4294 2.00000 201 -6.4276 2.00000 202 -6.3475 2.00000 203 -6.2391 2.00000 204 -6.2270 2.00000 205 -6.2040 2.00000 206 -6.1320 2.00000 207 -6.1185 2.00000 208 -6.0901 2.00000 209 -6.0798 2.00000 210 -6.0670 2.00000 211 -6.0532 2.00000 212 -6.0281 2.00000 213 -6.0249 2.00000 214 -6.0115 2.00000 215 -6.0100 2.00000 216 -5.9778 2.00000 217 -5.9520 2.00000 218 -5.9357 2.00000 219 -5.9208 2.00000 220 -5.8865 2.00000 221 -5.8823 2.00000 222 -5.8818 2.00000 223 -5.8270 2.00000 224 -5.8140 2.00000 225 -5.7866 2.00000 226 -5.7799 2.00000 227 -5.7633 2.00000 228 -5.7348 2.00000 229 -5.7072 2.00000 230 -5.6857 2.00000 231 -5.6580 2.00000 232 -5.6384 2.00000 233 -5.6314 2.00000 234 -5.5421 2.00000 235 -5.5160 2.00000 236 -5.4660 2.00000 237 -5.4088 2.00000 238 -5.3186 2.00000 239 -5.2899 2.00000 240 -5.2609 2.00000 241 -5.2123 2.00000 242 -5.1832 2.00000 243 -5.1581 2.00000 244 -5.1426 2.00000 245 -5.1357 2.00000 246 -5.1024 2.00000 247 -5.0933 2.00000 248 -5.0849 2.00000 249 -5.0617 2.00000 250 -5.0429 2.00000 251 -5.0187 2.00000 252 -5.0146 2.00000 253 -4.9930 2.00000 254 -4.9920 2.00000 255 -4.9670 2.00000 256 -4.9244 2.00000 257 -4.8806 2.00000 258 -4.8293 2.00000 259 -4.8118 2.00000 260 -4.7940 2.00000 261 -4.7895 2.00000 262 -4.7406 2.00000 263 -4.7355 2.00000 264 -4.7060 2.00000 265 -4.6814 2.00000 266 -4.5747 2.00000 267 -4.4717 2.00000 268 -4.3506 2.00000 269 -3.8953 2.00000 270 -3.7235 2.00000 271 -3.6099 2.00000 272 -3.4713 2.00000 273 -3.1432 2.00000 274 -3.0879 2.00000 275 -3.0861 2.00000 276 -3.0584 2.00000 277 -3.0322 2.00000 278 -2.9516 2.00000 279 -2.9236 2.00000 280 -2.9062 2.00000 281 -0.5635 0.00000 282 0.2195 0.00000 283 0.2573 0.00000 284 0.6972 0.00000 285 1.1236 0.00000 286 1.1763 0.00000 287 1.1988 0.00000 288 1.3602 0.00000 289 1.4615 0.00000 290 1.5500 0.00000 291 1.7244 0.00000 292 1.7546 0.00000 293 1.8179 0.00000 294 1.8529 0.00000 295 1.9742 0.00000 296 2.0400 0.00000 297 2.0853 0.00000 298 2.1801 0.00000 299 2.2337 0.00000 300 2.2520 0.00000 301 2.3470 0.00000 302 2.3811 0.00000 303 2.4362 0.00000 304 2.4721 0.00000 305 2.5754 0.00000 306 2.6347 0.00000 307 2.6943 0.00000 308 2.7786 0.00000 309 2.7895 0.00000 310 2.8017 0.00000 311 2.8513 0.00000 312 2.8638 0.00000 313 2.8993 0.00000 314 2.9647 0.00000 315 3.0493 0.00000 316 3.0511 0.00000 317 3.1379 0.00000 318 3.1643 0.00000 319 3.1756 0.00000 320 3.1943 0.00000 321 3.2847 0.00000 322 3.2870 0.00000 323 3.3393 0.00000 324 3.3786 0.00000 325 3.4217 0.00000 326 3.4261 0.00000 327 3.4998 0.00000 328 3.5032 0.00000 329 3.5509 0.00000 330 3.5541 0.00000 331 3.6085 0.00000 332 3.6647 0.00000 333 3.6693 0.00000 334 3.7165 0.00000 335 3.7210 0.00000 336 3.7511 0.00000 337 3.7811 0.00000 338 3.8208 0.00000 339 3.8701 0.00000 340 3.8894 0.00000 341 3.9297 0.00000 342 3.9320 0.00000 343 3.9844 0.00000 344 4.0132 0.00000 345 4.0172 0.00000 346 4.0418 0.00000 347 4.0562 0.00000 348 4.0849 0.00000 349 4.1146 0.00000 350 4.1257 0.00000 351 4.1745 0.00000 352 4.1761 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7971 2.00000 2 -33.2990 2.00000 3 -33.2205 2.00000 4 -33.2204 2.00000 5 -32.6417 2.00000 6 -32.5420 2.00000 7 -32.3307 2.00000 8 -32.3302 2.00000 9 -27.5100 2.00000 10 -27.5029 2.00000 11 -27.1015 2.00000 12 -27.0938 2.00000 13 -25.5689 2.00000 14 -25.5626 2.00000 15 -25.4614 2.00000 16 -25.4559 2.00000 17 -24.9930 2.00000 18 -24.9911 2.00000 19 -24.7895 2.00000 20 -24.7866 2.00000 21 -24.7523 2.00000 22 -24.7505 2.00000 23 -24.5122 2.00000 24 -24.5104 2.00000 25 -24.2426 2.00000 26 -24.1217 2.00000 27 -23.7424 2.00000 28 -23.7124 2.00000 29 -23.7034 2.00000 30 -23.6876 2.00000 31 -23.4087 2.00000 32 -23.3488 2.00000 33 -23.3354 2.00000 34 -23.3116 2.00000 35 -23.3088 2.00000 36 -23.2584 2.00000 37 -23.2035 2.00000 38 -23.1882 2.00000 39 -23.0891 2.00000 40 -23.0835 2.00000 41 -23.0169 2.00000 42 -22.9629 2.00000 43 -22.9104 2.00000 44 -22.8904 2.00000 45 -22.8525 2.00000 46 -22.7734 2.00000 47 -22.7690 2.00000 48 -22.7564 2.00000 49 -22.7505 2.00000 50 -22.4118 2.00000 51 -21.4918 2.00000 52 -21.4802 2.00000 53 -21.3978 2.00000 54 -21.3977 2.00000 55 -21.3738 2.00000 56 -21.3554 2.00000 57 -21.3407 2.00000 58 -21.3198 2.00000 59 -21.2704 2.00000 60 -21.2610 2.00000 61 -21.2496 2.00000 62 -21.2331 2.00000 63 -18.0107 2.00000 64 -17.8930 2.00000 65 -17.8243 2.00000 66 -17.7774 2.00000 67 -17.7682 2.00000 68 -17.6870 2.00000 69 -17.6710 2.00000 70 -17.3115 2.00000 71 -17.2373 2.00000 72 -17.1469 2.00000 73 -17.1428 2.00000 74 -16.8274 2.00000 75 -16.7818 2.00000 76 -16.7635 2.00000 77 -16.7368 2.00000 78 -16.7231 2.00000 79 -16.7156 2.00000 80 -16.6487 2.00000 81 -16.6476 2.00000 82 -16.5578 2.00000 83 -16.1673 2.00000 84 -16.1587 2.00000 85 -16.0776 2.00000 86 -16.0710 2.00000 87 -16.0431 2.00000 88 -16.0239 2.00000 89 -15.8919 2.00000 90 -15.8756 2.00000 91 -15.8535 2.00000 92 -15.8441 2.00000 93 -15.8349 2.00000 94 -15.8291 2.00000 95 -13.4285 2.00000 96 -13.2706 2.00000 97 -13.1862 2.00000 98 -13.1194 2.00000 99 -13.0556 2.00000 100 -12.9092 2.00000 101 -12.6450 2.00000 102 -12.5501 2.00000 103 -12.4009 2.00000 104 -12.3522 2.00000 105 -12.2324 2.00000 106 -12.2180 2.00000 107 -12.1829 2.00000 108 -12.0314 2.00000 109 -11.8712 2.00000 110 -11.8652 2.00000 111 -11.7491 2.00000 112 -11.6562 2.00000 113 -11.6241 2.00000 114 -11.5280 2.00000 115 -11.5253 2.00000 116 -11.3458 2.00000 117 -11.3233 2.00000 118 -11.2003 2.00000 119 -11.1025 2.00000 120 -11.0641 2.00000 121 -10.9324 2.00000 122 -10.9025 2.00000 123 -10.8933 2.00000 124 -10.8480 2.00000 125 -10.8002 2.00000 126 -10.7999 2.00000 127 -10.7435 2.00000 128 -10.6615 2.00000 129 -10.5846 2.00000 130 -10.5705 2.00000 131 -10.4437 2.00000 132 -10.4259 2.00000 133 -10.3806 2.00000 134 -10.1779 2.00000 135 -10.1675 2.00000 136 -10.0923 2.00000 137 -10.0898 2.00000 138 -10.0549 2.00000 139 -9.9727 2.00000 140 -9.9335 2.00000 141 -9.7128 2.00000 142 -9.6785 2.00000 143 -9.5492 2.00000 144 -9.4292 2.00000 145 -9.4104 2.00000 146 -9.3585 2.00000 147 -9.3127 2.00000 148 -9.2750 2.00000 149 -9.1311 2.00000 150 -9.0415 2.00000 151 -8.9743 2.00000 152 -8.9431 2.00000 153 -8.8889 2.00000 154 -8.6936 2.00000 155 -8.4543 2.00000 156 -8.4094 2.00000 157 -8.3829 2.00000 158 -8.2887 2.00000 159 -8.2164 2.00000 160 -8.1592 2.00000 161 -7.9932 2.00000 162 -7.9851 2.00000 163 -7.9590 2.00000 164 -7.9527 2.00000 165 -7.9200 2.00000 166 -7.8412 2.00000 167 -7.7697 2.00000 168 -7.7643 2.00000 169 -7.7329 2.00000 170 -7.6448 2.00000 171 -7.6356 2.00000 172 -7.5709 2.00000 173 -7.4976 2.00000 174 -7.4856 2.00000 175 -7.4738 2.00000 176 -7.4124 2.00000 177 -7.3942 2.00000 178 -7.2859 2.00000 179 -7.2330 2.00000 180 -7.2104 2.00000 181 -7.1772 2.00000 182 -7.1622 2.00000 183 -7.1223 2.00000 184 -7.0814 2.00000 185 -7.0609 2.00000 186 -7.0450 2.00000 187 -7.0225 2.00000 188 -6.9433 2.00000 189 -6.9398 2.00000 190 -6.8946 2.00000 191 -6.8929 2.00000 192 -6.8200 2.00000 193 -6.8193 2.00000 194 -6.7250 2.00000 195 -6.7231 2.00000 196 -6.6998 2.00000 197 -6.6668 2.00000 198 -6.5413 2.00000 199 -6.4573 2.00000 200 -6.4008 2.00000 201 -6.3512 2.00000 202 -6.3149 2.00000 203 -6.2743 2.00000 204 -6.2260 2.00000 205 -6.1951 2.00000 206 -6.1498 2.00000 207 -6.1125 2.00000 208 -6.0914 2.00000 209 -6.0551 2.00000 210 -6.0489 2.00000 211 -6.0342 2.00000 212 -6.0332 2.00000 213 -6.0246 2.00000 214 -6.0040 2.00000 215 -5.9945 2.00000 216 -5.9914 2.00000 217 -5.9771 2.00000 218 -5.9604 2.00000 219 -5.9351 2.00000 220 -5.9131 2.00000 221 -5.8748 2.00000 222 -5.8672 2.00000 223 -5.8530 2.00000 224 -5.8134 2.00000 225 -5.7933 2.00000 226 -5.7741 2.00000 227 -5.7678 2.00000 228 -5.7557 2.00000 229 -5.7232 2.00000 230 -5.6943 2.00000 231 -5.6800 2.00000 232 -5.6314 2.00000 233 -5.6093 2.00000 234 -5.5033 2.00000 235 -5.4857 2.00000 236 -5.4619 2.00000 237 -5.3950 2.00000 238 -5.3406 2.00000 239 -5.2830 2.00000 240 -5.2748 2.00000 241 -5.1904 2.00000 242 -5.1804 2.00000 243 -5.1708 2.00000 244 -5.1586 2.00000 245 -5.1560 2.00000 246 -5.1189 2.00000 247 -5.1158 2.00000 248 -5.0996 2.00000 249 -5.0818 2.00000 250 -5.0538 2.00000 251 -5.0428 2.00000 252 -5.0156 2.00000 253 -5.0127 2.00000 254 -4.9644 2.00000 255 -4.9171 2.00000 256 -4.9110 2.00000 257 -4.8870 2.00000 258 -4.8785 2.00000 259 -4.8230 2.00000 260 -4.8065 2.00000 261 -4.7833 2.00000 262 -4.7515 2.00000 263 -4.7381 2.00000 264 -4.7053 2.00000 265 -4.6910 2.00000 266 -4.5718 2.00000 267 -4.4709 2.00000 268 -4.3532 2.00000 269 -3.8433 2.00000 270 -3.6781 2.00000 271 -3.6549 2.00000 272 -3.5169 2.00000 273 -3.1462 2.00000 274 -3.0916 2.00000 275 -3.0843 2.00000 276 -3.0640 2.00000 277 -3.0091 2.00000 278 -2.9406 2.00000 279 -2.9383 2.00000 280 -2.9188 2.00000 281 -0.0717 0.00000 282 -0.0391 0.00000 283 0.5460 0.00000 284 0.7190 0.00000 285 0.7477 0.00000 286 0.9016 0.00000 287 0.9311 0.00000 288 1.2226 0.00000 289 1.6078 0.00000 290 1.7082 0.00000 291 1.7209 0.00000 292 1.7719 0.00000 293 1.8638 0.00000 294 1.8891 0.00000 295 1.9708 0.00000 296 2.0766 0.00000 297 2.1152 0.00000 298 2.1461 0.00000 299 2.2239 0.00000 300 2.3482 0.00000 301 2.3746 0.00000 302 2.4182 0.00000 303 2.5101 0.00000 304 2.5471 0.00000 305 2.5869 0.00000 306 2.6391 0.00000 307 2.6870 0.00000 308 2.6882 0.00000 309 2.7687 0.00000 310 2.7931 0.00000 311 2.8295 0.00000 312 2.8924 0.00000 313 2.9136 0.00000 314 2.9920 0.00000 315 3.0304 0.00000 316 3.0768 0.00000 317 3.1632 0.00000 318 3.1702 0.00000 319 3.2171 0.00000 320 3.2228 0.00000 321 3.2391 0.00000 322 3.2634 0.00000 323 3.2686 0.00000 324 3.3564 0.00000 325 3.3897 0.00000 326 3.4186 0.00000 327 3.4509 0.00000 328 3.4693 0.00000 329 3.5315 0.00000 330 3.5745 0.00000 331 3.6032 0.00000 332 3.6443 0.00000 333 3.6714 0.00000 334 3.7232 0.00000 335 3.7435 0.00000 336 3.7515 0.00000 337 3.7708 0.00000 338 3.7993 0.00000 339 3.8002 0.00000 340 3.8107 0.00000 341 3.8664 0.00000 342 3.8868 0.00000 343 3.9068 0.00000 344 3.9212 0.00000 345 3.9663 0.00000 346 4.0382 0.00000 347 4.0505 0.00000 348 4.0806 0.00000 349 4.1079 0.00000 350 4.1138 0.00000 351 4.1586 0.00000 352 4.1663 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.094 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.094 -1.336 0.000 0.003 -0.002 0.000 0.003 -0.002 0.000 0.000 -18.261 -0.000 -0.000 -17.962 -0.000 -0.000 0.001 0.003 -0.000 -18.267 0.007 -0.000 -17.967 0.007 -0.001 -0.002 -0.000 0.007 -18.259 -0.000 0.007 -17.960 0.000 0.000 -17.962 -0.000 -0.000 -17.660 -0.000 -0.000 0.001 0.003 -0.000 -17.967 0.007 -0.000 -17.665 0.007 -0.001 -0.002 -0.000 0.007 -17.960 -0.000 0.007 -17.658 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.000 -0.000 0.002 0.000 -0.000 0.002 0.000 -0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.006 0.001 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.021 0.000 -0.048 0.022 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.197 0.000 -0.225 0.092 0.000 0.192 -0.078 0.000 0.000 -0.008 0.008 0.000 0.000 0.000 3.154 0.000 0.000 -1.142 0.000 0.000 0.057 -0.038 0.000 0.000 0.000 0.047 -0.225 0.000 2.627 0.364 0.000 -0.678 -0.292 0.000 0.000 -0.040 0.006 0.007 -0.021 0.092 0.000 0.364 3.158 0.000 -0.292 -1.128 0.000 0.000 -0.015 -0.025 -0.026 0.000 0.000 -1.142 0.000 0.000 1.141 0.000 0.000 -0.049 0.031 0.000 0.000 0.000 -0.048 0.192 0.000 -0.678 -0.292 0.000 0.738 0.223 0.000 0.000 0.032 -0.004 -0.007 0.022 -0.078 0.000 -0.292 -1.128 0.000 0.223 1.109 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.057 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.038 0.000 0.000 0.031 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.040 -0.015 0.000 0.032 0.012 0.000 0.000 0.005 -0.001 -0.001 -0.004 0.008 0.000 0.006 -0.025 0.000 -0.004 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.000 0.000 0.007 -0.026 0.000 -0.007 0.025 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130499 Edisp (eV): -9.53111 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127497.30779126776.93372************ 0.00000 0.00000 711.81017 Hartree136496.50005136472.18397************ -0.00000 -0.00000 442.39779 E(xc) -2505.55623 -2509.42421 -2506.59454 0.00000 0.00000 2.13913 Local ************************254848.63902 0.00000 0.00000 -1105.17087 n-local -682.99009 -691.93513 -680.51853 -0.00000 -0.00000 -2.70404 augment 154.28740 170.05190 156.06452 0.00000 0.00000 -2.61168 Kinetic 10153.86309 10374.78054 10180.03962 0.00000 -0.00000 -46.44596 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.69822 -11.21537 -8.36512 -0.00000 -0.00000 0.42528 ------------------------------------------------------------------------------------- Total -5.20770 -6.02532 -3.61801 0.00000 0.00000 -0.16018 in kB -2.16489 -2.50478 -1.50404 0.00000 0.00000 -0.06659 external pressure = -2.06 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.606E+02 -.708E-12 0.133E+04 0.601E+02 -.954E-12 -.133E+04 0.596E+00 0.000E+00 -.135E+01 0.150E-03 -.831E-12 -.212E-02 -.500E+02 0.546E-11 0.872E+03 0.495E+02 -.613E-12 -.869E+03 0.499E+00 0.000E+00 -.320E+01 -.335E-03 -.188E-11 0.172E-02 0.874E+02 -.649E+02 0.671E+03 -.876E+02 0.645E+02 -.669E+03 0.118E+00 0.379E+00 -.243E+01 -.939E-03 0.223E-02 -.164E-02 0.874E+02 0.649E+02 0.671E+03 -.876E+02 -.645E+02 -.669E+03 0.118E+00 -.379E+00 -.243E+01 -.939E-03 -.223E-02 -.164E-02 -.844E+02 0.122E-11 0.773E+03 0.840E+02 -.287E-11 -.772E+03 0.342E+00 0.000E+00 -.606E+00 -.658E-03 0.222E-11 0.113E-02 -.599E+02 -.333E-11 0.135E+04 0.586E+02 -.934E-12 -.134E+04 0.130E+01 0.000E+00 -.253E+01 -.239E-03 0.105E-11 0.168E-02 -.592E+01 -.456E+02 0.135E+04 0.705E+01 0.461E+02 -.135E+04 -.104E+01 -.421E+00 -.306E+01 0.842E-03 -.218E-02 0.276E-02 -.592E+01 0.456E+02 0.135E+04 0.705E+01 -.461E+02 -.135E+04 -.104E+01 0.421E+00 -.306E+01 0.842E-03 0.218E-02 0.276E-02 -.505E+01 0.212E+02 0.231E+03 0.475E+01 -.205E+02 -.230E+03 0.296E+00 -.631E+00 -.109E+01 0.153E-03 0.576E-03 0.596E-03 -.505E+01 -.212E+02 0.231E+03 0.475E+01 0.205E+02 -.230E+03 0.296E+00 0.631E+00 -.109E+01 0.153E-03 -.576E-03 0.596E-03 -.136E+02 0.640E+01 -.130E+03 0.135E+02 -.581E+01 0.131E+03 0.308E-01 -.592E+00 -.194E+01 0.223E-03 0.552E-04 -.373E-03 -.136E+02 -.640E+01 -.130E+03 0.135E+02 0.581E+01 0.131E+03 0.308E-01 0.592E+00 -.194E+01 0.223E-03 -.552E-04 -.373E-03 0.110E+02 -.491E-12 -.153E+03 -.113E+02 -.145E-12 0.154E+03 0.273E+00 0.000E+00 -.153E+01 0.245E-03 -.752E-14 0.454E-04 0.510E+01 0.820E-12 -.136E+03 -.480E+01 -.116E-13 0.138E+03 -.288E+00 0.000E+00 -.121E+01 -.373E-03 -.133E-12 -.219E-03 -.545E+00 0.187E+02 -.152E+03 0.274E+00 -.186E+02 0.154E+03 0.255E+00 -.794E-01 -.188E+01 -.676E-03 -.462E-05 0.406E-03 -.545E+00 -.187E+02 -.152E+03 0.274E+00 0.186E+02 0.154E+03 0.255E+00 0.794E-01 -.188E+01 -.676E-03 0.462E-05 0.406E-03 0.594E+01 0.265E+02 0.792E+02 -.615E+01 -.285E+02 -.751E+02 0.200E+00 0.207E+01 -.415E+01 0.390E-02 0.393E-03 -.207E-02 0.594E+01 -.265E+02 0.792E+02 -.615E+01 0.285E+02 -.751E+02 0.200E+00 -.207E+01 -.415E+01 0.390E-02 -.393E-03 -.207E-02 -.230E+01 0.128E+02 0.108E+03 0.365E+01 -.134E+02 -.108E+03 -.134E+01 0.556E+00 -.524E+00 -.252E-02 -.326E-02 -.552E-02 -.230E+01 -.128E+02 0.108E+03 0.365E+01 0.134E+02 -.108E+03 -.134E+01 -.556E+00 -.524E+00 -.252E-02 0.326E-02 -.552E-02 0.222E+02 0.429E+02 -.860E+03 -.205E+02 -.435E+02 0.867E+03 -.175E+01 0.511E+00 -.686E+01 0.212E-02 0.488E-02 0.257E-02 0.222E+02 -.429E+02 -.860E+03 -.205E+02 0.435E+02 0.867E+03 -.175E+01 -.511E+00 -.686E+01 0.212E-02 -.488E-02 0.257E-02 -.730E+01 0.156E+02 -.846E+03 0.811E+01 -.142E+02 0.854E+03 -.841E+00 -.129E+01 -.777E+01 0.728E-03 -.772E-03 -.306E-02 -.730E+01 -.156E+02 -.846E+03 0.811E+01 0.142E+02 0.854E+03 -.841E+00 0.129E+01 -.777E+01 0.728E-03 0.772E-03 -.306E-02 0.124E+02 -.259E-11 0.865E+03 -.123E+02 -.622E-11 -.865E+03 -.167E+00 0.000E+00 0.113E+00 0.123E-02 -.791E-12 -.894E-03 -.657E+02 -.470E-11 0.287E+03 0.658E+02 -.116E-11 -.286E+03 -.156E+00 0.000E+00 -.782E+00 0.230E-02 0.102E-11 0.817E-03 -.484E+02 -.546E+02 0.622E+03 0.489E+02 0.548E+02 -.621E+03 -.332E+00 -.239E+00 -.689E+00 -.959E-03 0.523E-03 0.334E-03 -.484E+02 0.546E+02 0.622E+03 0.489E+02 -.548E+02 -.621E+03 -.332E+00 0.239E+00 -.689E+00 -.959E-03 -.523E-03 0.334E-03 0.132E+02 0.109E-11 0.100E+04 -.126E+02 -.410E-11 -.100E+04 -.612E+00 0.000E+00 0.570E+00 0.337E-03 0.119E-11 0.111E-02 0.277E+02 -.435E-12 0.110E+04 -.282E+02 -.110E-11 -.110E+04 0.554E+00 0.000E+00 0.624E+00 -.333E-03 0.693E-15 0.151E-02 0.482E+02 -.337E+02 0.110E+04 -.487E+02 0.341E+02 -.110E+04 0.519E+00 -.398E+00 0.104E+01 -.969E-03 0.934E-03 -.146E-02 0.482E+02 0.337E+02 0.110E+04 -.487E+02 -.341E+02 -.110E+04 0.519E+00 0.398E+00 0.104E+01 -.969E-03 -.934E-03 -.146E-02 -.142E+03 -.140E+03 -.143E+03 0.168E+03 0.169E+03 0.161E+03 -.259E+02 -.287E+02 -.183E+02 -.225E-02 -.180E-02 -.252E-02 -.142E+03 0.140E+03 -.143E+03 0.168E+03 -.169E+03 0.161E+03 -.259E+02 0.287E+02 -.183E+02 -.225E-02 0.180E-02 -.252E-02 -.128E+03 0.246E+03 -.295E+02 0.155E+03 -.282E+03 0.354E+02 -.271E+02 0.359E+02 -.594E+01 0.553E-04 0.826E-03 -.125E-02 -.128E+03 -.246E+03 -.295E+02 0.155E+03 0.282E+03 0.354E+02 -.271E+02 -.359E+02 -.594E+01 0.553E-04 -.826E-03 -.125E-02 0.235E+03 0.633E+02 -.131E+03 -.277E+03 -.700E+02 0.146E+03 0.425E+02 0.667E+01 -.160E+02 0.335E-02 0.778E-03 -.227E-02 0.235E+03 -.633E+02 -.131E+03 -.277E+03 0.700E+02 0.146E+03 0.425E+02 -.667E+01 -.160E+02 0.335E-02 -.778E-03 -.227E-02 -.894E+02 -.199E+03 -.860E+02 0.103E+03 0.237E+03 0.977E+02 -.141E+02 -.380E+02 -.118E+02 0.147E-02 0.100E-02 -.470E-03 -.894E+02 0.199E+03 -.860E+02 0.103E+03 -.237E+03 0.977E+02 -.141E+02 0.380E+02 -.118E+02 0.147E-02 -.100E-02 -.470E-03 -.592E+02 0.215E+03 -.625E+02 0.667E+02 -.255E+03 0.740E+02 -.753E+01 0.400E+02 -.116E+02 0.446E-04 -.540E-02 0.145E-02 -.592E+02 -.215E+03 -.625E+02 0.667E+02 0.255E+03 0.740E+02 -.753E+01 -.400E+02 -.116E+02 0.446E-04 0.540E-02 0.145E-02 0.201E+03 -.358E+02 0.114E+02 -.239E+03 0.477E+02 -.434E+01 0.374E+02 -.119E+02 -.706E+01 -.392E-02 0.131E-02 0.648E-03 0.201E+03 0.358E+02 0.114E+02 -.239E+03 -.477E+02 -.434E+01 0.374E+02 0.119E+02 -.706E+01 -.392E-02 -.131E-02 0.648E-03 0.158E+02 -.194E+02 0.611E+03 -.212E+02 0.298E+02 -.644E+03 0.532E+01 -.104E+02 0.329E+02 0.394E-03 0.590E-03 -.947E-03 0.158E+02 0.194E+02 0.611E+03 -.212E+02 -.298E+02 -.644E+03 0.532E+01 0.104E+02 0.329E+02 0.394E-03 -.590E-03 -.947E-03 -.681E+02 0.177E+02 0.653E+03 0.760E+02 -.166E+02 -.695E+03 -.786E+01 -.110E+01 0.413E+02 0.159E-02 0.115E-02 -.585E-02 -.681E+02 -.177E+02 0.653E+03 0.760E+02 0.166E+02 -.695E+03 -.786E+01 0.110E+01 0.413E+02 0.159E-02 -.115E-02 -.585E-02 0.130E+03 0.305E-12 -.167E+03 -.936E+02 -.703E-12 0.183E+03 -.363E+02 0.000E+00 -.159E+02 -.914E-03 -.415E-13 0.167E-02 -.372E+02 0.442E+02 0.628E+03 0.595E+02 -.269E+02 -.634E+03 -.224E+02 -.174E+02 0.582E+01 -.547E-03 0.163E-02 0.292E-02 -.372E+02 -.442E+02 0.628E+03 0.595E+02 0.269E+02 -.634E+03 -.224E+02 0.174E+02 0.582E+01 -.547E-03 -.163E-02 0.292E-02 -.188E+03 -.112E+03 -.222E+03 0.210E+03 0.110E+03 0.259E+03 -.222E+02 0.235E+01 -.368E+02 -.716E-03 0.622E-03 -.170E-03 -.188E+03 0.112E+03 -.222E+03 0.210E+03 -.110E+03 0.259E+03 -.222E+02 -.235E+01 -.368E+02 -.716E-03 -.622E-03 -.170E-03 -.217E+02 0.156E+03 -.305E+03 -.679E+01 -.148E+03 0.330E+03 0.286E+02 -.782E+01 -.255E+02 0.235E-02 -.366E-03 -.907E-03 -.217E+02 -.156E+03 -.305E+03 -.679E+01 0.148E+03 0.330E+03 0.286E+02 0.782E+01 -.255E+02 0.235E-02 0.366E-03 -.907E-03 0.484E+02 0.671E+02 0.540E+03 -.583E+02 -.422E+02 -.556E+03 0.993E+01 -.249E+02 0.160E+02 0.272E-03 0.160E-02 0.139E-02 0.484E+02 -.671E+02 0.540E+03 -.583E+02 0.422E+02 -.556E+03 0.993E+01 0.249E+02 0.160E+02 0.272E-03 -.160E-02 0.139E-02 0.727E+02 -.249E+03 -.646E+03 -.829E+02 0.284E+03 0.634E+03 0.101E+02 -.345E+02 0.118E+02 -.628E-03 -.943E-03 0.101E-02 0.727E+02 0.249E+03 -.646E+03 -.829E+02 -.284E+03 0.634E+03 0.101E+02 0.345E+02 0.118E+02 -.628E-03 0.943E-03 0.101E-02 0.133E+03 0.288E+03 -.749E+03 -.149E+03 -.321E+03 0.743E+03 0.161E+02 0.335E+02 0.629E+01 0.372E-02 0.363E-02 0.142E-02 0.133E+03 -.288E+03 -.749E+03 -.149E+03 0.321E+03 0.743E+03 0.161E+02 -.335E+02 0.629E+01 0.372E-02 -.363E-02 0.142E-02 -.262E+03 0.216E+02 -.653E+03 0.298E+03 -.166E+02 0.639E+03 -.362E+02 -.496E+01 0.136E+02 -.113E-02 0.383E-03 0.153E-02 -.262E+03 -.216E+02 -.653E+03 0.298E+03 0.166E+02 0.639E+03 -.362E+02 0.496E+01 0.136E+02 -.113E-02 -.383E-03 0.153E-02 0.185E+03 -.197E+03 -.723E+03 -.206E+03 0.225E+03 0.715E+03 0.209E+02 -.278E+02 0.826E+01 0.795E-03 0.224E-02 0.960E-05 0.185E+03 0.197E+03 -.723E+03 -.206E+03 -.225E+03 0.715E+03 0.209E+02 0.278E+02 0.826E+01 0.795E-03 -.224E-02 0.960E-05 0.133E+03 0.221E+03 -.661E+03 -.150E+03 -.247E+03 0.650E+03 0.170E+02 0.265E+02 0.110E+02 -.137E-02 0.311E-04 0.683E-03 0.133E+03 -.221E+03 -.661E+03 -.150E+03 0.247E+03 0.650E+03 0.170E+02 -.265E+02 0.110E+02 -.137E-02 -.311E-04 0.683E-03 -.280E+03 0.545E+02 -.748E+03 0.320E+03 -.619E+02 0.743E+03 -.400E+02 0.736E+01 0.510E+01 -.879E-03 -.763E-04 0.515E-03 -.280E+03 -.545E+02 -.748E+03 0.320E+03 0.619E+02 0.743E+03 -.400E+02 -.736E+01 0.510E+01 -.879E-03 0.763E-04 0.515E-03 -.235E-01 0.482E+02 -.125E+04 0.460E+01 -.470E+02 0.131E+04 -.459E+01 -.118E+01 -.531E+02 0.177E-02 0.713E-03 0.150E-03 -.235E-01 -.482E+02 -.125E+04 0.460E+01 0.470E+02 0.131E+04 -.459E+01 0.118E+01 -.531E+02 0.177E-02 -.713E-03 0.150E-03 0.334E+02 0.198E+02 -.125E+04 -.408E+02 -.205E+02 0.130E+04 0.736E+01 0.754E+00 -.537E+02 -.748E-03 -.686E-03 -.479E-02 0.334E+02 -.198E+02 -.125E+04 -.408E+02 0.205E+02 0.130E+04 0.736E+01 -.754E+00 -.537E+02 -.748E-03 0.686E-03 -.479E-02 -.128E+03 -.580E-11 -.596E+03 0.968E+02 0.944E-13 0.577E+03 0.312E+02 0.000E+00 0.183E+02 -.137E-02 0.279E-12 -.436E-02 0.139E+03 -.185E-11 -.260E+03 -.103E+03 -.375E-12 0.269E+03 -.356E+02 0.000E+00 -.865E+01 -.112E-02 0.704E-12 -.129E-02 -.145E+03 -.141E-11 -.570E+03 0.114E+03 -.322E-12 0.559E+03 0.306E+02 0.000E+00 0.106E+02 -.727E-03 -.413E-13 0.155E-03 -.187E+01 -.652E+02 0.901E+03 -.631E+01 0.975E+02 -.907E+03 0.820E+01 -.324E+02 0.574E+01 0.303E-03 -.632E-03 0.163E-02 -.187E+01 0.652E+02 0.901E+03 -.631E+01 -.975E+02 -.907E+03 0.820E+01 0.324E+02 0.574E+01 0.303E-03 0.632E-03 0.163E-02 0.124E+03 -.128E+03 -.571E+03 -.123E+03 0.127E+03 0.532E+03 -.811E+00 0.107E+01 0.383E+02 -.176E-02 0.130E-02 -.130E-02 0.124E+03 0.128E+03 -.571E+03 -.123E+03 -.127E+03 0.532E+03 -.811E+00 -.107E+01 0.383E+02 -.176E-02 -.130E-02 -.130E-02 0.101E+03 0.167E+03 -.541E+03 -.109E+03 -.169E+03 0.506E+03 0.754E+01 0.129E+01 0.355E+02 0.193E-02 -.119E-02 0.556E-03 0.101E+03 -.167E+03 -.541E+03 -.109E+03 0.169E+03 0.506E+03 0.754E+01 -.129E+01 0.355E+02 0.193E-02 0.119E-02 0.556E-03 0.143E+02 0.513E+01 0.864E+03 0.681E+01 0.456E+01 -.841E+03 -.211E+02 -.968E+01 -.237E+02 -.509E-03 -.144E-02 0.182E-02 0.143E+02 -.513E+01 0.864E+03 0.681E+01 -.456E+01 -.841E+03 -.211E+02 0.968E+01 -.237E+02 -.509E-03 0.144E-02 0.182E-02 0.618E+02 0.334E-11 0.276E+03 -.388E+02 -.623E-12 -.244E+03 -.229E+02 0.000E+00 -.322E+02 -.984E-03 0.789E-12 0.968E-03 -.134E+03 -.178E-11 -.945E+03 0.138E+03 -.116E-12 0.905E+03 -.392E+01 0.000E+00 0.398E+02 -.570E-02 0.220E-12 0.129E-03 0.413E+02 -.225E-12 0.880E+02 -.431E+02 -.389E-12 -.964E+02 0.178E+01 0.000E+00 0.832E+01 0.106E-04 -.352E-13 0.275E-03 0.905E+02 -.743E-13 -.906E+02 -.976E+02 -.612E-13 0.951E+02 0.715E+01 0.000E+00 -.457E+01 0.381E-03 0.583E-13 -.271E-03 0.537E+02 0.973E+01 0.149E+03 -.595E+02 -.989E+01 -.153E+03 0.579E+01 0.149E+00 0.374E+01 -.280E-03 0.221E-03 0.324E-03 0.537E+02 -.973E+01 0.149E+03 -.595E+02 0.989E+01 -.153E+03 0.579E+01 -.149E+00 0.374E+01 -.280E-03 -.221E-03 0.324E-03 -.107E+01 0.530E+02 0.306E+02 0.868E+00 -.582E+02 -.254E+02 0.184E+00 0.523E+01 -.519E+01 -.299E-04 -.255E-04 0.573E-03 -.107E+01 -.530E+02 0.306E+02 0.868E+00 0.582E+02 -.254E+02 0.184E+00 -.523E+01 -.519E+01 -.299E-04 0.255E-04 0.573E-03 -.425E+02 -.704E+01 0.730E+02 0.453E+02 0.543E+01 -.806E+02 -.281E+01 0.166E+01 0.755E+01 -.121E-03 0.114E-03 0.683E-04 -.425E+02 0.704E+01 0.730E+02 0.453E+02 -.543E+01 -.806E+02 -.281E+01 -.166E+01 0.755E+01 -.121E-03 -.114E-03 0.683E-04 0.201E+02 -.441E+02 -.179E+02 -.272E+02 0.475E+02 0.173E+02 0.706E+01 -.334E+01 0.551E+00 0.600E-04 -.412E-04 -.144E-03 0.201E+02 0.441E+02 -.179E+02 -.272E+02 -.475E+02 0.173E+02 0.706E+01 0.334E+01 0.551E+00 0.600E-04 0.412E-04 -.144E-03 -.644E+02 0.270E+02 -.657E+02 0.722E+02 -.260E+02 0.674E+02 -.782E+01 -.104E+01 -.178E+01 0.623E-03 -.170E-03 -.408E-03 -.644E+02 -.270E+02 -.657E+02 0.722E+02 0.260E+02 0.674E+02 -.782E+01 0.104E+01 -.178E+01 0.623E-03 0.170E-03 -.408E-03 -.446E+01 0.517E+02 0.525E+02 0.370E+01 -.556E+02 -.597E+02 0.798E+00 0.385E+01 0.726E+01 0.704E-04 -.313E-03 -.628E-03 -.446E+01 -.517E+02 0.525E+02 0.370E+01 0.556E+02 -.597E+02 0.798E+00 -.385E+01 0.726E+01 0.704E-04 0.313E-03 -.628E-03 0.885E+01 0.885E+02 0.977E+02 -.894E+01 -.965E+02 -.990E+02 0.982E-01 0.787E+01 0.131E+01 0.635E-04 0.482E-03 0.437E-03 0.885E+01 -.885E+02 0.977E+02 -.894E+01 0.965E+02 -.990E+02 0.982E-01 -.787E+01 0.131E+01 0.635E-04 -.482E-03 0.437E-03 -.149E+02 0.298E+01 0.138E+02 0.184E+02 -.181E+01 -.783E+01 -.347E+01 -.118E+01 -.598E+01 -.288E-04 0.912E-04 0.957E-04 -.149E+02 -.298E+01 0.138E+02 0.184E+02 0.181E+01 -.783E+01 -.347E+01 0.118E+01 -.598E+01 -.288E-04 -.912E-04 0.957E-04 -.350E+02 -.593E-12 -.219E+03 0.358E+02 0.660E-14 0.227E+03 -.761E+00 0.000E+00 -.848E+01 -.351E-03 -.808E-14 0.967E-04 -.944E+02 0.129E-12 -.564E+02 0.102E+03 0.895E-14 0.528E+02 -.780E+01 0.000E+00 0.357E+01 -.560E-03 0.576E-13 0.245E-04 0.442E+02 -.797E-13 0.531E+02 -.469E+02 -.822E-13 -.608E+02 0.276E+01 0.000E+00 0.764E+01 -.198E-03 0.104E-12 -.466E-03 -.394E+02 -.289E-12 -.180E+03 0.404E+02 -.339E-13 0.187E+03 -.957E+00 0.000E+00 -.698E+01 -.114E-03 0.152E-13 -.150E-03 0.936E+02 0.234E-12 -.115E+03 -.100E+03 -.496E-13 0.120E+03 0.669E+01 0.000E+00 -.520E+01 -.259E-03 0.629E-13 -.709E-04 -.105E+03 0.319E-13 -.536E+02 0.113E+03 -.693E-13 0.499E+02 -.768E+01 0.000E+00 0.366E+01 -.958E-04 0.102E-13 -.926E-04 -.506E+02 0.219E+02 0.966E+02 0.556E+02 -.243E+02 -.929E+02 -.508E+01 0.234E+01 -.380E+01 0.472E-04 -.107E-03 0.242E-03 -.506E+02 -.219E+02 0.966E+02 0.556E+02 0.243E+02 -.929E+02 -.508E+01 -.234E+01 -.380E+01 0.472E-04 0.107E-03 0.242E-03 0.198E+02 0.490E+02 0.193E+03 -.219E+02 -.552E+02 -.197E+03 0.210E+01 0.611E+01 0.398E+01 0.881E-04 -.827E-05 0.261E-03 0.198E+02 -.490E+02 0.193E+03 -.219E+02 0.552E+02 -.197E+03 0.210E+01 -.611E+01 0.398E+01 0.881E-04 0.827E-05 0.261E-03 0.631E+02 -.191E+02 -.166E+03 -.698E+02 0.173E+02 0.170E+03 0.668E+01 0.183E+01 -.439E+01 0.182E-03 0.258E-03 -.272E-03 0.631E+02 0.191E+02 -.166E+03 -.698E+02 -.173E+02 0.170E+03 0.668E+01 -.183E+01 -.439E+01 0.182E-03 -.258E-03 -.272E-03 -.944E+01 -.462E+02 -.162E+03 0.152E+02 0.496E+02 0.166E+03 -.575E+01 -.339E+01 -.385E+01 -.361E-03 0.131E-03 -.318E-03 -.944E+01 0.462E+02 -.162E+03 0.152E+02 -.496E+02 0.166E+03 -.575E+01 0.339E+01 -.385E+01 -.361E-03 -.131E-03 -.318E-03 0.444E+02 0.157E+02 -.189E+03 -.489E+02 -.130E+02 0.195E+03 0.456E+01 -.267E+01 -.623E+01 0.159E-03 -.785E-04 0.431E-03 0.444E+02 -.157E+02 -.189E+03 -.489E+02 0.130E+02 0.195E+03 0.456E+01 0.267E+01 -.623E+01 0.159E-03 0.785E-04 0.431E-03 -.116E+02 0.500E+02 -.134E+03 0.172E+02 -.531E+02 0.136E+03 -.561E+01 0.316E+01 -.221E+01 0.766E-03 -.501E-03 0.289E-03 -.116E+02 -.500E+02 -.134E+03 0.172E+02 0.531E+02 0.136E+03 -.561E+01 -.316E+01 -.221E+01 0.766E-03 0.501E-03 0.289E-03 0.178E+02 0.693E+02 0.167E+03 -.191E+02 -.768E+02 -.169E+03 0.128E+01 0.754E+01 0.166E+01 -.478E-04 -.265E-03 0.243E-03 0.178E+02 -.693E+02 0.167E+03 -.191E+02 0.768E+02 -.169E+03 0.128E+01 -.754E+01 0.166E+01 -.478E-04 0.265E-03 0.243E-03 0.457E+02 -.371E+02 0.198E+03 -.502E+02 0.420E+02 -.202E+03 0.441E+01 -.488E+01 0.434E+01 -.549E-04 -.330E-03 0.163E-03 0.457E+02 0.371E+02 0.198E+03 -.502E+02 -.420E+02 -.202E+03 0.441E+01 0.488E+01 0.434E+01 -.549E-04 0.330E-03 0.163E-03 -.170E+02 -.156E-12 0.146E+03 0.198E+02 -.146E-12 -.153E+03 -.278E+01 0.000E+00 0.678E+01 -.587E-04 0.165E-12 0.303E-03 0.637E+02 -.956E-13 -.207E+03 -.712E+02 -.619E-14 0.211E+03 0.750E+01 0.000E+00 -.400E+01 0.439E-03 0.609E-13 -.408E-04 0.849E+02 0.294E-12 0.523E+02 -.931E+02 -.127E-12 -.529E+02 0.821E+01 0.000E+00 0.563E+00 0.342E-03 0.212E-12 0.251E-04 -.813E+02 0.336E-13 -.209E+03 0.877E+02 -.111E-13 0.214E+03 -.640E+01 0.000E+00 -.558E+01 0.356E-03 -.917E-14 0.232E-03 ----------------------------------------------------------------------------------------------- 0.673E+02 0.524E-10 0.131E+03 -.412E-12 -.279E-13 0.389E-11 -.674E+02 0.000E+00 -.131E+03 0.466E-02 -.384E-11 -.198E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.94261 8.02780 1.56545 0.005453 0.000000 -0.011821 4.45605 8.02780 4.08815 -0.001541 0.000000 -0.006944 5.59023 13.19801 4.55834 -0.003810 -0.002618 0.003340 5.59023 2.85759 4.55834 -0.003810 0.002618 0.003340 0.02609 0.00000 4.20671 0.001744 0.000000 -0.004265 3.41735 0.00000 1.34164 -0.001093 0.000000 -0.000188 2.87315 4.95333 2.18230 0.004153 -0.000365 -0.002734 2.87315 11.10227 2.18230 0.004153 0.000365 -0.002734 8.87931 12.17963 3.26268 -0.009695 0.008129 -0.005238 8.87931 3.87597 3.26268 -0.009695 -0.008129 -0.005238 1.39732 12.18950 7.97716 -0.011984 0.004176 -0.002987 1.39732 3.86610 7.97716 -0.011984 -0.004176 -0.002987 8.39671 0.00000 8.23644 -0.019194 0.000000 -0.009443 3.46268 8.02780 7.97889 0.017996 0.000000 0.019334 6.16154 11.80294 8.21283 -0.004910 0.000368 -0.004590 6.16154 4.25266 8.21283 -0.004910 -0.000368 -0.004590 8.52912 13.35457 6.15706 -0.017275 -0.002491 0.026311 8.52912 2.70103 6.15706 -0.017275 0.002491 0.026311 3.78806 10.75382 5.94394 -0.011927 -0.027583 0.037329 3.78806 5.30178 5.94394 -0.011927 0.027583 0.037329 8.52540 13.28135 9.90230 -0.022525 -0.008745 -0.022795 8.52540 2.77425 9.90230 -0.022525 0.008745 -0.022795 3.56483 10.76147 9.81653 -0.000451 0.042487 -0.059181 3.56483 5.29413 9.81653 -0.000451 -0.042487 -0.059181 1.37916 8.02780 2.78952 -0.001605 0.000000 -0.008364 7.54796 8.02780 4.89789 0.001092 0.000000 0.002556 2.76862 14.11982 3.69240 0.002537 0.000305 0.002135 2.76862 1.93578 3.69240 0.002537 -0.000305 0.002135 6.45505 0.00000 1.99325 -0.004104 0.000000 0.005541 0.41520 0.00000 1.02487 -0.003535 0.000000 0.002884 5.69497 5.70687 1.17609 -0.004685 0.001568 0.003377 5.69497 10.34873 1.17609 -0.004685 -0.001568 0.003377 4.75166 11.66427 6.59959 -0.006652 0.007907 -0.011893 4.75166 4.39133 6.59959 -0.006652 -0.007907 -0.011893 9.49108 12.28067 6.44479 0.022683 -0.015557 -0.013185 9.49108 3.77493 6.44479 0.022683 0.015557 -0.013185 7.18777 13.05496 6.66161 0.012697 0.014107 -0.011408 7.18777 3.00064 6.66161 0.012697 -0.014107 -0.011408 9.03290 14.68023 6.61456 -0.009139 -0.002726 -0.027201 9.03290 1.37537 6.61456 -0.009139 0.002726 -0.027201 3.96794 9.35938 6.40760 -0.006701 0.037606 -0.028663 3.96794 6.69622 6.40760 -0.006701 -0.037606 -0.028663 2.37875 11.22264 6.19450 0.010293 0.001006 0.009353 2.37875 4.83296 6.19450 0.010293 -0.001006 0.009353 8.41871 13.48319 4.62904 0.010114 0.007351 0.018992 8.41871 2.57241 4.62904 0.010114 -0.007351 0.018992 4.03468 10.78117 4.46452 0.013484 -0.009546 -0.004467 4.03468 5.27443 4.46452 0.013484 0.009546 -0.004467 1.49882 8.02780 7.11672 -0.034129 0.000000 0.005418 7.80239 10.49652 3.20395 -0.022249 -0.005740 -0.000682 7.80239 5.55908 3.20395 -0.022249 0.005740 -0.000682 2.08964 14.02753 7.10632 -0.010955 -0.005175 -0.002686 2.08964 2.02807 7.10632 -0.010955 0.005175 -0.002686 7.29677 10.13431 7.50027 0.024248 -0.021032 -0.027763 7.29677 5.92129 7.50027 0.024248 0.021032 -0.027763 0.80568 10.99542 4.00783 0.016325 -0.005334 0.026183 0.80568 5.06018 4.00783 0.016325 0.005334 0.026183 2.97050 11.99358 9.16290 0.006766 -0.023046 0.026065 2.97050 4.06202 9.16290 0.006766 0.023046 0.026065 7.75029 12.06794 9.43057 -0.015074 -0.005733 0.016024 7.75029 3.98766 9.43057 -0.015074 0.005733 0.016024 0.24390 13.24289 9.20519 0.037509 0.015294 -0.007312 0.24390 2.81271 9.20519 0.037509 -0.015294 -0.007312 7.77390 14.50640 9.38212 0.003386 0.005088 -0.002121 7.77390 1.54920 9.38212 0.003386 -0.005088 -0.002121 2.84950 9.56800 9.15267 -0.002179 -0.011356 -0.006727 2.84950 6.48760 9.15267 -0.002179 0.011356 -0.006727 4.99984 10.71189 9.41905 0.002831 -0.015995 0.011825 4.99984 5.34371 9.41905 0.002831 0.015995 0.011825 8.64808 13.32353 11.33606 -0.000376 -0.005275 0.014179 8.64808 2.73207 11.33606 -0.000376 0.005275 0.014179 3.36745 10.74094 11.23852 -0.005705 -0.004621 0.047514 3.36745 5.31466 11.23852 -0.005705 0.004621 0.047514 5.35582 8.02780 8.71002 -0.063795 0.000000 0.038858 6.51743 0.00000 7.33385 -0.009111 0.000000 -0.002429 0.74540 0.00000 8.81832 0.014984 0.000000 0.021756 0.59191 2.95803 2.00699 0.000695 -0.006157 -0.002359 0.59191 13.09757 2.00699 0.000695 0.006157 -0.002359 5.28595 13.63295 8.72755 -0.007391 -0.000297 -0.007444 5.28595 2.42265 8.72755 -0.007391 0.000297 -0.007444 0.42089 10.38766 8.62027 -0.004228 0.009074 0.011259 0.42089 5.66794 8.62027 -0.004228 -0.009074 0.011259 7.29444 3.11218 2.06309 -0.011146 -0.000443 -0.003712 7.29444 12.94342 2.06309 -0.011146 0.000443 -0.003712 5.34306 0.00000 4.81397 -0.006665 0.000000 0.003176 0.96874 0.00000 11.40145 0.030384 0.000000 0.010144 1.27289 8.02780 6.17497 0.005895 0.000000 -0.026822 0.66559 8.02780 7.61704 0.005084 0.000000 0.023656 6.95199 10.45757 2.65967 0.014512 0.001688 -0.003030 6.95199 5.59803 2.65967 0.014512 -0.001688 -0.003030 7.76150 9.77940 3.89799 0.009147 0.004607 -0.007392 7.76150 6.27620 3.89799 0.009147 -0.004607 -0.007392 2.39878 13.83935 6.19817 -0.000175 -0.001168 -0.002068 2.39878 2.21625 6.19817 -0.000175 0.001168 -0.002068 1.19810 14.44523 7.00057 0.009221 0.004874 0.004736 1.19810 1.61037 7.00057 0.009221 -0.004874 0.004736 8.25625 10.24938 7.69055 0.003014 0.006597 0.008986 8.25625 5.80622 7.69055 0.003014 -0.006597 0.008986 7.22554 9.68441 6.63740 0.007309 0.009815 0.020101 7.22554 6.37119 6.63740 0.007309 -0.009815 0.020101 0.79915 10.02238 3.85490 -0.006185 -0.011484 -0.013419 0.79915 6.03322 3.85490 -0.006185 0.011484 -0.013419 1.31616 11.14391 4.87124 0.002803 0.018161 -0.001787 1.31616 4.91169 4.87124 0.002803 -0.018161 -0.001787 5.46434 8.02780 9.67575 0.009804 0.000000 -0.038914 6.24222 8.02780 8.32178 0.047679 0.000000 -0.018391 6.16988 0.00000 6.41768 0.010777 0.000000 -0.027063 0.89865 0.00000 9.81509 -0.009901 0.000000 0.001956 5.73916 0.00000 7.91501 -0.002656 0.000000 0.027585 1.62133 0.00000 8.40591 0.004391 0.000000 -0.010196 1.35097 2.59933 2.57602 -0.002566 -0.000307 -0.002849 1.35097 13.45627 2.57602 -0.002566 0.000307 -0.002849 0.32023 2.14610 1.49513 -0.001270 0.005293 -0.000113 0.32023 13.90950 1.49513 -0.001270 -0.005293 -0.000113 4.50431 13.42367 9.28179 -0.004041 -0.009091 -0.001021 4.50431 2.63193 9.28179 -0.004041 0.009091 -0.001021 6.00993 14.06560 9.25328 0.005289 0.003693 0.004737 6.00993 1.99000 9.25328 0.005289 -0.003693 0.004737 9.49271 10.70134 9.38581 0.010537 -0.001892 -0.006694 9.49271 5.35426 9.38581 0.010537 0.001892 -0.006694 1.25680 9.92621 8.97025 0.000961 -0.005369 -0.000418 1.25680 6.12939 8.97025 0.000961 0.005369 -0.000418 7.11663 2.16441 1.83751 0.000989 0.019576 0.001670 7.11663 13.89119 1.83751 0.000989 -0.019576 0.001670 6.73251 3.70731 1.50943 0.005702 -0.011871 0.006536 6.73251 12.34829 1.50943 0.005702 0.011871 0.006536 5.69707 0.00000 3.87935 -0.005885 0.000000 0.003404 0.12563 0.00000 11.88385 -0.035303 0.000000 0.002200 4.36916 0.00000 4.72539 0.009788 0.000000 -0.000479 1.68349 0.00000 12.05553 -0.034381 0.000000 -0.016580 ----------------------------------------------------------------------------------- total drift: -0.037850 0.000000 0.022209 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4709519324 eV energy without entropy= -680.4709519324 energy(sigma->0) = -680.47095193 d Force = 0.4601911E-04[-0.108E-03, 0.200E-03] d Energy = 0.9882007E-04-0.528E-04 d Force = 0.5397581E+01[ 0.540E+01, 0.540E+01] d Ewald = 0.5397580E+01 0.772E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2143642E-03 (-0.1680390E-01) number of electron 560.0000003 magnetization augmentation part 34.9589464 magnetization free energy = -0.670940059129E+03 energy without entropy= -0.670940059129E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3333959E-03 (-0.3729340E-03) number of electron 560.0000003 magnetization augmentation part 34.9589935 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9732 0.9732 free energy = -0.670940392525E+03 energy without entropy= -0.670940392525E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1569442E-04 (-0.7779728E-05) number of electron 560.0000003 magnetization augmentation part 34.9590162 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4631 1.0081 1.9180 free energy = -0.670940376831E+03 energy without entropy= -0.670940376831E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1667548E-05 (-0.7026501E-05) number of electron 560.0000003 magnetization augmentation part 34.9590162 magnetization free energy = -0.670940378498E+03 energy without entropy= -0.670940378498E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0949 2 -39.8146 3 -39.5889 4 -39.5889 5 -39.9268 6 -40.5841 7 -40.4978 8 -40.4978 9 -44.2093 10 -44.2093 11 -42.4000 12 -42.4000 13 -42.3441 14 -42.3774 15 -42.3134 16 -42.3134 17 -99.0826 18 -99.0826 19 -98.7401 20 -98.7401 21 -97.1106 22 -97.1106 23 -97.2098 24 -97.2098 25 -98.1764 26 -98.3752 27 -98.1917 28 -98.1917 29 -98.1021 30 -97.5056 31 -98.1303 32 -98.1303 33 -78.2815 34 -78.2815 35 -78.5317 36 -78.5317 37 -78.5228 38 -78.5228 39 -78.6977 40 -78.6977 41 -78.2855 42 -78.2855 43 -78.4211 44 -78.4211 45 -78.9829 46 -78.9829 47 -78.2674 48 -78.2674 49 -79.4025 50 -80.3032 51 -80.3032 52 -78.9196 53 -78.9196 54 -79.0278 55 -79.0278 56 -79.9922 57 -79.9922 58 -77.0122 59 -77.0122 60 -76.8876 61 -76.8876 62 -76.8368 63 -76.8368 64 -76.9986 65 -76.9986 66 -77.1979 67 -77.1979 68 -76.9241 69 -76.9241 70 -76.1947 71 -76.1947 72 -76.2819 73 -76.2819 74 -78.5324 75 -78.6497 76 -77.9903 77 -80.2081 78 -80.2081 79 -78.1513 80 -78.1513 81 -78.5328 82 -78.5328 83 -80.3570 84 -80.3570 85 -79.5731 86 -77.9440 87 -43.4626 88 -43.2285 89 -43.3108 90 -43.3108 91 -43.5369 92 -43.5369 93 -42.7838 94 -42.7838 95 -42.4214 96 -42.4214 97 -42.4369 98 -42.4369 99 -42.9048 100 -42.9048 101 -43.6418 102 -43.6418 103 -42.6436 104 -42.6436 105 -42.3511 106 -42.5029 107 -42.3679 108 -40.8680 109 -42.5874 110 -42.2803 111 -43.2170 112 -43.2170 113 -43.3968 114 -43.3968 115 -41.7467 116 -41.7467 117 -41.4428 118 -41.4428 119 -42.1478 120 -42.1478 121 -41.3603 122 -41.3603 123 -43.6728 124 -43.6728 125 -43.7790 126 -43.7790 127 -42.9098 128 -41.7399 129 -43.4471 130 -42.0208 E-fermi : -2.6632 XC(G=0): -3.8870 alpha+bet : -3.0568 Fermi energy: -2.6631706208 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7957 2.00000 2 -33.2990 2.00000 3 -33.2201 2.00000 4 -33.2201 2.00000 5 -32.6426 2.00000 6 -32.5424 2.00000 7 -32.3316 2.00000 8 -32.3311 2.00000 9 -27.5118 2.00000 10 -27.5047 2.00000 11 -27.1017 2.00000 12 -27.0939 2.00000 13 -25.5699 2.00000 14 -25.5635 2.00000 15 -25.4606 2.00000 16 -25.4550 2.00000 17 -24.9923 2.00000 18 -24.9904 2.00000 19 -24.7881 2.00000 20 -24.7852 2.00000 21 -24.7514 2.00000 22 -24.7496 2.00000 23 -24.5115 2.00000 24 -24.5098 2.00000 25 -24.2452 2.00000 26 -24.1239 2.00000 27 -23.7445 2.00000 28 -23.7144 2.00000 29 -23.7016 2.00000 30 -23.6863 2.00000 31 -23.4102 2.00000 32 -23.3520 2.00000 33 -23.3395 2.00000 34 -23.3118 2.00000 35 -23.3105 2.00000 36 -23.2587 2.00000 37 -23.2046 2.00000 38 -23.1895 2.00000 39 -23.0924 2.00000 40 -23.0858 2.00000 41 -23.0207 2.00000 42 -22.9638 2.00000 43 -22.9079 2.00000 44 -22.8902 2.00000 45 -22.8535 2.00000 46 -22.7726 2.00000 47 -22.7701 2.00000 48 -22.7555 2.00000 49 -22.7509 2.00000 50 -22.4127 2.00000 51 -21.4965 2.00000 52 -21.4844 2.00000 53 -21.4099 2.00000 54 -21.4057 2.00000 55 -21.3685 2.00000 56 -21.3531 2.00000 57 -21.3312 2.00000 58 -21.3117 2.00000 59 -21.2699 2.00000 60 -21.2594 2.00000 61 -21.2487 2.00000 62 -21.2334 2.00000 63 -18.0072 2.00000 64 -17.8937 2.00000 65 -17.8247 2.00000 66 -17.7831 2.00000 67 -17.7666 2.00000 68 -17.6774 2.00000 69 -17.6625 2.00000 70 -17.3109 2.00000 71 -17.2362 2.00000 72 -17.1754 2.00000 73 -17.1455 2.00000 74 -16.8275 2.00000 75 -16.7821 2.00000 76 -16.7633 2.00000 77 -16.7372 2.00000 78 -16.7225 2.00000 79 -16.7137 2.00000 80 -16.6496 2.00000 81 -16.6480 2.00000 82 -16.5373 2.00000 83 -16.1692 2.00000 84 -16.1588 2.00000 85 -16.0778 2.00000 86 -16.0703 2.00000 87 -16.0429 2.00000 88 -16.0243 2.00000 89 -15.8936 2.00000 90 -15.8761 2.00000 91 -15.8545 2.00000 92 -15.8469 2.00000 93 -15.8351 2.00000 94 -15.8299 2.00000 95 -13.4781 2.00000 96 -13.3226 2.00000 97 -13.1940 2.00000 98 -13.1129 2.00000 99 -12.9995 2.00000 100 -12.8278 2.00000 101 -12.6474 2.00000 102 -12.5491 2.00000 103 -12.4028 2.00000 104 -12.3531 2.00000 105 -12.2299 2.00000 106 -12.2175 2.00000 107 -12.1836 2.00000 108 -12.0368 2.00000 109 -11.8460 2.00000 110 -11.8359 2.00000 111 -11.7319 2.00000 112 -11.6680 2.00000 113 -11.6591 2.00000 114 -11.6003 2.00000 115 -11.5421 2.00000 116 -11.3536 2.00000 117 -11.3157 2.00000 118 -11.1740 2.00000 119 -11.0934 2.00000 120 -11.0255 2.00000 121 -10.9645 2.00000 122 -10.9540 2.00000 123 -10.8912 2.00000 124 -10.8478 2.00000 125 -10.7583 2.00000 126 -10.7517 2.00000 127 -10.7032 2.00000 128 -10.6589 2.00000 129 -10.5969 2.00000 130 -10.5889 2.00000 131 -10.5004 2.00000 132 -10.4119 2.00000 133 -10.4107 2.00000 134 -10.2154 2.00000 135 -10.1734 2.00000 136 -10.0984 2.00000 137 -10.0837 2.00000 138 -10.0518 2.00000 139 -9.9593 2.00000 140 -9.9389 2.00000 141 -9.6925 2.00000 142 -9.6553 2.00000 143 -9.5404 2.00000 144 -9.4259 2.00000 145 -9.3723 2.00000 146 -9.3709 2.00000 147 -9.3539 2.00000 148 -9.2801 2.00000 149 -9.2407 2.00000 150 -8.9837 2.00000 151 -8.9692 2.00000 152 -8.9068 2.00000 153 -8.8926 2.00000 154 -8.7217 2.00000 155 -8.4127 2.00000 156 -8.3657 2.00000 157 -8.3554 2.00000 158 -8.3175 2.00000 159 -8.2243 2.00000 160 -8.1645 2.00000 161 -8.0489 2.00000 162 -8.0072 2.00000 163 -7.9701 2.00000 164 -7.8999 2.00000 165 -7.8930 2.00000 166 -7.8410 2.00000 167 -7.8044 2.00000 168 -7.7727 2.00000 169 -7.7398 2.00000 170 -7.6621 2.00000 171 -7.6587 2.00000 172 -7.5832 2.00000 173 -7.5061 2.00000 174 -7.4541 2.00000 175 -7.4462 2.00000 176 -7.3360 2.00000 177 -7.3295 2.00000 178 -7.2890 2.00000 179 -7.2888 2.00000 180 -7.2465 2.00000 181 -7.2230 2.00000 182 -7.2018 2.00000 183 -7.1738 2.00000 184 -7.1081 2.00000 185 -7.0768 2.00000 186 -7.0663 2.00000 187 -7.0009 2.00000 188 -6.9825 2.00000 189 -6.9306 2.00000 190 -6.9095 2.00000 191 -6.9062 2.00000 192 -6.8383 2.00000 193 -6.7620 2.00000 194 -6.7135 2.00000 195 -6.7001 2.00000 196 -6.6529 2.00000 197 -6.6174 2.00000 198 -6.5448 2.00000 199 -6.4466 2.00000 200 -6.4300 2.00000 201 -6.4286 2.00000 202 -6.3476 2.00000 203 -6.2403 2.00000 204 -6.2272 2.00000 205 -6.2043 2.00000 206 -6.1322 2.00000 207 -6.1188 2.00000 208 -6.0904 2.00000 209 -6.0803 2.00000 210 -6.0672 2.00000 211 -6.0540 2.00000 212 -6.0274 2.00000 213 -6.0246 2.00000 214 -6.0122 2.00000 215 -6.0106 2.00000 216 -5.9770 2.00000 217 -5.9512 2.00000 218 -5.9365 2.00000 219 -5.9205 2.00000 220 -5.8868 2.00000 221 -5.8828 2.00000 222 -5.8824 2.00000 223 -5.8274 2.00000 224 -5.8132 2.00000 225 -5.7860 2.00000 226 -5.7801 2.00000 227 -5.7625 2.00000 228 -5.7359 2.00000 229 -5.7068 2.00000 230 -5.6865 2.00000 231 -5.6589 2.00000 232 -5.6393 2.00000 233 -5.6320 2.00000 234 -5.5435 2.00000 235 -5.5170 2.00000 236 -5.4659 2.00000 237 -5.4101 2.00000 238 -5.3193 2.00000 239 -5.2903 2.00000 240 -5.2616 2.00000 241 -5.2122 2.00000 242 -5.1834 2.00000 243 -5.1591 2.00000 244 -5.1432 2.00000 245 -5.1357 2.00000 246 -5.1023 2.00000 247 -5.0942 2.00000 248 -5.0854 2.00000 249 -5.0616 2.00000 250 -5.0432 2.00000 251 -5.0191 2.00000 252 -5.0146 2.00000 253 -4.9932 2.00000 254 -4.9928 2.00000 255 -4.9676 2.00000 256 -4.9246 2.00000 257 -4.8816 2.00000 258 -4.8298 2.00000 259 -4.8125 2.00000 260 -4.7944 2.00000 261 -4.7901 2.00000 262 -4.7408 2.00000 263 -4.7361 2.00000 264 -4.7068 2.00000 265 -4.6825 2.00000 266 -4.5759 2.00000 267 -4.4720 2.00000 268 -4.3506 2.00000 269 -3.8968 2.00000 270 -3.7250 2.00000 271 -3.6105 2.00000 272 -3.4719 2.00000 273 -3.1412 2.00000 274 -3.0862 2.00000 275 -3.0849 2.00000 276 -3.0571 2.00000 277 -3.0322 2.00000 278 -2.9517 2.00000 279 -2.9232 2.00000 280 -2.9057 2.00000 281 -0.5632 0.00000 282 0.2196 0.00000 283 0.2577 0.00000 284 0.6966 0.00000 285 1.1229 0.00000 286 1.1769 0.00000 287 1.1991 0.00000 288 1.3606 0.00000 289 1.4616 0.00000 290 1.5496 0.00000 291 1.7247 0.00000 292 1.7540 0.00000 293 1.8182 0.00000 294 1.8530 0.00000 295 1.9745 0.00000 296 2.0401 0.00000 297 2.0852 0.00000 298 2.1798 0.00000 299 2.2336 0.00000 300 2.2521 0.00000 301 2.3473 0.00000 302 2.3812 0.00000 303 2.4361 0.00000 304 2.4713 0.00000 305 2.5742 0.00000 306 2.6343 0.00000 307 2.6925 0.00000 308 2.7780 0.00000 309 2.7892 0.00000 310 2.8010 0.00000 311 2.8509 0.00000 312 2.8618 0.00000 313 2.8980 0.00000 314 2.9641 0.00000 315 3.0477 0.00000 316 3.0491 0.00000 317 3.1378 0.00000 318 3.1643 0.00000 319 3.1741 0.00000 320 3.1934 0.00000 321 3.2842 0.00000 322 3.2865 0.00000 323 3.3390 0.00000 324 3.3776 0.00000 325 3.4187 0.00000 326 3.4253 0.00000 327 3.4995 0.00000 328 3.5018 0.00000 329 3.5486 0.00000 330 3.5522 0.00000 331 3.6051 0.00000 332 3.6646 0.00000 333 3.6693 0.00000 334 3.7157 0.00000 335 3.7189 0.00000 336 3.7490 0.00000 337 3.7776 0.00000 338 3.8196 0.00000 339 3.8697 0.00000 340 3.8888 0.00000 341 3.9284 0.00000 342 3.9316 0.00000 343 3.9827 0.00000 344 4.0124 0.00000 345 4.0142 0.00000 346 4.0400 0.00000 347 4.0561 0.00000 348 4.0835 0.00000 349 4.1128 0.00000 350 4.1254 0.00000 351 4.1731 0.00000 352 4.1747 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7957 2.00000 2 -33.2990 2.00000 3 -33.2201 2.00000 4 -33.2201 2.00000 5 -32.6426 2.00000 6 -32.5424 2.00000 7 -32.3316 2.00000 8 -32.3311 2.00000 9 -27.5117 2.00000 10 -27.5046 2.00000 11 -27.1019 2.00000 12 -27.0941 2.00000 13 -25.5691 2.00000 14 -25.5628 2.00000 15 -25.4614 2.00000 16 -25.4558 2.00000 17 -24.9924 2.00000 18 -24.9905 2.00000 19 -24.7881 2.00000 20 -24.7852 2.00000 21 -24.7515 2.00000 22 -24.7497 2.00000 23 -24.5111 2.00000 24 -24.5094 2.00000 25 -24.2452 2.00000 26 -24.1239 2.00000 27 -23.7437 2.00000 28 -23.7136 2.00000 29 -23.7041 2.00000 30 -23.6884 2.00000 31 -23.4096 2.00000 32 -23.3511 2.00000 33 -23.3369 2.00000 34 -23.3126 2.00000 35 -23.3094 2.00000 36 -23.2584 2.00000 37 -23.2048 2.00000 38 -23.1897 2.00000 39 -23.0901 2.00000 40 -23.0845 2.00000 41 -23.0207 2.00000 42 -22.9650 2.00000 43 -22.9105 2.00000 44 -22.8918 2.00000 45 -22.8534 2.00000 46 -22.7720 2.00000 47 -22.7695 2.00000 48 -22.7564 2.00000 49 -22.7517 2.00000 50 -22.4127 2.00000 51 -21.4935 2.00000 52 -21.4818 2.00000 53 -21.3981 2.00000 54 -21.3971 2.00000 55 -21.3715 2.00000 56 -21.3537 2.00000 57 -21.3414 2.00000 58 -21.3204 2.00000 59 -21.2714 2.00000 60 -21.2616 2.00000 61 -21.2490 2.00000 62 -21.2336 2.00000 63 -18.0105 2.00000 64 -17.8937 2.00000 65 -17.8249 2.00000 66 -17.7764 2.00000 67 -17.7670 2.00000 68 -17.6866 2.00000 69 -17.6703 2.00000 70 -17.3104 2.00000 71 -17.2359 2.00000 72 -17.1462 2.00000 73 -17.1422 2.00000 74 -16.8274 2.00000 75 -16.7818 2.00000 76 -16.7632 2.00000 77 -16.7365 2.00000 78 -16.7227 2.00000 79 -16.7154 2.00000 80 -16.6485 2.00000 81 -16.6473 2.00000 82 -16.5579 2.00000 83 -16.1682 2.00000 84 -16.1595 2.00000 85 -16.0780 2.00000 86 -16.0718 2.00000 87 -16.0436 2.00000 88 -16.0242 2.00000 89 -15.8928 2.00000 90 -15.8765 2.00000 91 -15.8543 2.00000 92 -15.8450 2.00000 93 -15.8358 2.00000 94 -15.8300 2.00000 95 -13.4294 2.00000 96 -13.2714 2.00000 97 -13.1859 2.00000 98 -13.1199 2.00000 99 -13.0563 2.00000 100 -12.9097 2.00000 101 -12.6439 2.00000 102 -12.5488 2.00000 103 -12.3996 2.00000 104 -12.3510 2.00000 105 -12.2315 2.00000 106 -12.2170 2.00000 107 -12.1839 2.00000 108 -12.0343 2.00000 109 -11.8716 2.00000 110 -11.8656 2.00000 111 -11.7499 2.00000 112 -11.6573 2.00000 113 -11.6249 2.00000 114 -11.5286 2.00000 115 -11.5261 2.00000 116 -11.3462 2.00000 117 -11.3235 2.00000 118 -11.1994 2.00000 119 -11.1033 2.00000 120 -11.0646 2.00000 121 -10.9334 2.00000 122 -10.9034 2.00000 123 -10.8940 2.00000 124 -10.8494 2.00000 125 -10.8009 2.00000 126 -10.8008 2.00000 127 -10.7447 2.00000 128 -10.6620 2.00000 129 -10.5846 2.00000 130 -10.5708 2.00000 131 -10.4449 2.00000 132 -10.4271 2.00000 133 -10.3815 2.00000 134 -10.1785 2.00000 135 -10.1680 2.00000 136 -10.0930 2.00000 137 -10.0905 2.00000 138 -10.0546 2.00000 139 -9.9723 2.00000 140 -9.9344 2.00000 141 -9.7124 2.00000 142 -9.6784 2.00000 143 -9.5505 2.00000 144 -9.4294 2.00000 145 -9.4115 2.00000 146 -9.3586 2.00000 147 -9.3138 2.00000 148 -9.2755 2.00000 149 -9.1323 2.00000 150 -9.0421 2.00000 151 -8.9749 2.00000 152 -8.9444 2.00000 153 -8.8895 2.00000 154 -8.6958 2.00000 155 -8.4551 2.00000 156 -8.4102 2.00000 157 -8.3835 2.00000 158 -8.2900 2.00000 159 -8.2176 2.00000 160 -8.1604 2.00000 161 -7.9937 2.00000 162 -7.9856 2.00000 163 -7.9600 2.00000 164 -7.9535 2.00000 165 -7.9207 2.00000 166 -7.8417 2.00000 167 -7.7697 2.00000 168 -7.7645 2.00000 169 -7.7334 2.00000 170 -7.6453 2.00000 171 -7.6362 2.00000 172 -7.5708 2.00000 173 -7.4982 2.00000 174 -7.4859 2.00000 175 -7.4743 2.00000 176 -7.4132 2.00000 177 -7.3952 2.00000 178 -7.2868 2.00000 179 -7.2334 2.00000 180 -7.2108 2.00000 181 -7.1779 2.00000 182 -7.1630 2.00000 183 -7.1228 2.00000 184 -7.0825 2.00000 185 -7.0617 2.00000 186 -7.0457 2.00000 187 -7.0238 2.00000 188 -6.9443 2.00000 189 -6.9412 2.00000 190 -6.8963 2.00000 191 -6.8943 2.00000 192 -6.8212 2.00000 193 -6.8204 2.00000 194 -6.7255 2.00000 195 -6.7238 2.00000 196 -6.7003 2.00000 197 -6.6676 2.00000 198 -6.5423 2.00000 199 -6.4576 2.00000 200 -6.4016 2.00000 201 -6.3520 2.00000 202 -6.3150 2.00000 203 -6.2753 2.00000 204 -6.2263 2.00000 205 -6.1953 2.00000 206 -6.1505 2.00000 207 -6.1131 2.00000 208 -6.0913 2.00000 209 -6.0547 2.00000 210 -6.0499 2.00000 211 -6.0341 2.00000 212 -6.0330 2.00000 213 -6.0246 2.00000 214 -6.0037 2.00000 215 -5.9952 2.00000 216 -5.9920 2.00000 217 -5.9780 2.00000 218 -5.9596 2.00000 219 -5.9347 2.00000 220 -5.9137 2.00000 221 -5.8753 2.00000 222 -5.8685 2.00000 223 -5.8531 2.00000 224 -5.8125 2.00000 225 -5.7934 2.00000 226 -5.7752 2.00000 227 -5.7672 2.00000 228 -5.7549 2.00000 229 -5.7228 2.00000 230 -5.6952 2.00000 231 -5.6810 2.00000 232 -5.6320 2.00000 233 -5.6102 2.00000 234 -5.5048 2.00000 235 -5.4866 2.00000 236 -5.4618 2.00000 237 -5.3961 2.00000 238 -5.3409 2.00000 239 -5.2839 2.00000 240 -5.2754 2.00000 241 -5.1904 2.00000 242 -5.1804 2.00000 243 -5.1709 2.00000 244 -5.1600 2.00000 245 -5.1563 2.00000 246 -5.1188 2.00000 247 -5.1163 2.00000 248 -5.0997 2.00000 249 -5.0825 2.00000 250 -5.0540 2.00000 251 -5.0427 2.00000 252 -5.0163 2.00000 253 -5.0129 2.00000 254 -4.9651 2.00000 255 -4.9173 2.00000 256 -4.9113 2.00000 257 -4.8881 2.00000 258 -4.8790 2.00000 259 -4.8228 2.00000 260 -4.8068 2.00000 261 -4.7839 2.00000 262 -4.7526 2.00000 263 -4.7391 2.00000 264 -4.7064 2.00000 265 -4.6919 2.00000 266 -4.5729 2.00000 267 -4.4713 2.00000 268 -4.3532 2.00000 269 -3.8451 2.00000 270 -3.6800 2.00000 271 -3.6551 2.00000 272 -3.5171 2.00000 273 -3.1442 2.00000 274 -3.0906 2.00000 275 -3.0825 2.00000 276 -3.0628 2.00000 277 -3.0087 2.00000 278 -2.9401 2.00000 279 -2.9383 2.00000 280 -2.9182 2.00000 281 -0.0713 0.00000 282 -0.0388 0.00000 283 0.5463 0.00000 284 0.7196 0.00000 285 0.7480 0.00000 286 0.9017 0.00000 287 0.9308 0.00000 288 1.2219 0.00000 289 1.6071 0.00000 290 1.7079 0.00000 291 1.7212 0.00000 292 1.7713 0.00000 293 1.8637 0.00000 294 1.8897 0.00000 295 1.9710 0.00000 296 2.0760 0.00000 297 2.1153 0.00000 298 2.1461 0.00000 299 2.2236 0.00000 300 2.3479 0.00000 301 2.3745 0.00000 302 2.4184 0.00000 303 2.5099 0.00000 304 2.5478 0.00000 305 2.5867 0.00000 306 2.6386 0.00000 307 2.6869 0.00000 308 2.6881 0.00000 309 2.7685 0.00000 310 2.7924 0.00000 311 2.8294 0.00000 312 2.8913 0.00000 313 2.9132 0.00000 314 2.9907 0.00000 315 3.0306 0.00000 316 3.0742 0.00000 317 3.1610 0.00000 318 3.1701 0.00000 319 3.2161 0.00000 320 3.2210 0.00000 321 3.2383 0.00000 322 3.2629 0.00000 323 3.2684 0.00000 324 3.3549 0.00000 325 3.3856 0.00000 326 3.4172 0.00000 327 3.4495 0.00000 328 3.4687 0.00000 329 3.5307 0.00000 330 3.5725 0.00000 331 3.6021 0.00000 332 3.6426 0.00000 333 3.6716 0.00000 334 3.7214 0.00000 335 3.7386 0.00000 336 3.7503 0.00000 337 3.7707 0.00000 338 3.7939 0.00000 339 3.7994 0.00000 340 3.8099 0.00000 341 3.8650 0.00000 342 3.8845 0.00000 343 3.9060 0.00000 344 3.9193 0.00000 345 3.9650 0.00000 346 4.0333 0.00000 347 4.0498 0.00000 348 4.0699 0.00000 349 4.1053 0.00000 350 4.1120 0.00000 351 4.1576 0.00000 352 4.1659 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.094 -0.000 0.001 -0.001 -0.000 0.001 -0.001 -1.094 -1.336 -0.000 0.003 -0.002 -0.000 0.003 -0.002 -0.000 -0.000 -18.261 -0.000 -0.000 -17.962 -0.000 -0.000 0.001 0.003 -0.000 -18.266 0.007 -0.000 -17.967 0.007 -0.001 -0.002 -0.000 0.007 -18.259 -0.000 0.007 -17.959 -0.000 -0.000 -17.962 -0.000 -0.000 -17.660 -0.000 -0.000 0.001 0.003 -0.000 -17.967 0.007 -0.000 -17.665 0.007 -0.001 -0.002 -0.000 0.007 -17.959 -0.000 0.007 -17.658 -0.000 -0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.000 -0.000 0.002 -0.000 0.000 0.002 -0.000 0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.006 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.021 0.000 -0.048 0.022 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.197 0.000 -0.225 0.092 0.000 0.192 -0.078 0.000 0.000 -0.008 0.008 0.000 0.000 0.000 3.154 0.000 0.000 -1.142 0.000 0.000 0.057 -0.038 0.000 0.000 0.000 0.047 -0.225 0.000 2.625 0.364 0.000 -0.677 -0.293 0.000 0.000 -0.040 0.006 0.007 -0.021 0.092 0.000 0.364 3.158 0.000 -0.293 -1.128 0.000 0.000 -0.015 -0.025 -0.026 0.000 0.000 -1.142 0.000 0.000 1.141 0.000 0.000 -0.049 0.031 0.000 0.000 0.000 -0.048 0.192 0.000 -0.677 -0.293 0.000 0.737 0.223 0.000 0.000 0.032 -0.004 -0.007 0.022 -0.078 0.000 -0.293 -1.128 0.000 0.223 1.109 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.057 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.038 0.000 0.000 0.031 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.040 -0.015 0.000 0.032 0.012 0.000 0.000 0.005 -0.001 -0.001 -0.004 0.008 0.000 0.006 -0.025 0.000 -0.004 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.000 0.000 0.007 -0.026 0.000 -0.007 0.025 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130479 Edisp (eV): -9.53102 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127491.56331126773.61360************ 0.00000 0.00000 711.87800 Hartree136490.32419136467.54619************ -0.00000 -0.00000 442.35147 E(xc) -2505.55410 -2509.42055 -2506.59184 -0.00000 0.00000 2.13908 Local ************************254839.37075 0.00000 0.00000 -1105.17152 n-local -682.98076 -691.88847 -680.56861 0.00000 -0.00000 -2.69668 augment 154.28886 170.05272 156.05826 -0.00000 -0.00000 -2.60964 Kinetic 10153.86942 10374.70721 10180.04666 -0.00000 -0.00000 -46.44080 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.69872 -11.21392 -8.36487 -0.00000 -0.00000 0.42543 ------------------------------------------------------------------------------------- Total -5.21119 -5.96746 -3.71949 0.00000 0.00000 -0.12466 in kB -2.16634 -2.48073 -1.54623 0.00000 0.00000 -0.05182 external pressure = -2.06 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.606E+02 0.258E-11 0.133E+04 0.600E+02 -.318E-12 -.133E+04 0.595E+00 0.000E+00 -.135E+01 0.868E-03 0.164E-11 -.141E-02 -.501E+02 0.310E-11 0.872E+03 0.496E+02 -.587E-12 -.869E+03 0.500E+00 0.000E+00 -.319E+01 -.633E-03 0.408E-12 0.415E-02 0.874E+02 -.649E+02 0.671E+03 -.876E+02 0.645E+02 -.669E+03 0.118E+00 0.382E+00 -.243E+01 -.563E-03 0.182E-02 0.914E-03 0.874E+02 0.649E+02 0.671E+03 -.876E+02 -.645E+02 -.669E+03 0.118E+00 -.382E+00 -.243E+01 -.563E-03 -.182E-02 0.914E-03 -.843E+02 -.278E-11 0.773E+03 0.840E+02 -.282E-11 -.772E+03 0.341E+00 0.000E+00 -.604E+00 -.555E-03 0.164E-11 0.238E-02 -.600E+02 0.174E-11 0.135E+04 0.586E+02 -.114E-12 -.134E+04 0.130E+01 0.000E+00 -.253E+01 -.110E-03 -.563E-12 0.136E-02 -.599E+01 -.456E+02 0.135E+04 0.712E+01 0.460E+02 -.135E+04 -.104E+01 -.422E+00 -.306E+01 0.486E-03 -.179E-02 0.304E-02 -.599E+01 0.456E+02 0.135E+04 0.712E+01 -.460E+02 -.135E+04 -.104E+01 0.422E+00 -.306E+01 0.486E-03 0.179E-02 0.304E-02 -.501E+01 0.212E+02 0.231E+03 0.471E+01 -.205E+02 -.230E+03 0.293E+00 -.632E+00 -.109E+01 0.958E-04 0.431E-03 0.665E-03 -.501E+01 -.212E+02 0.231E+03 0.471E+01 0.205E+02 -.230E+03 0.293E+00 0.632E+00 -.109E+01 0.958E-04 -.431E-03 0.665E-03 -.136E+02 0.640E+01 -.130E+03 0.135E+02 -.580E+01 0.132E+03 0.295E-01 -.593E+00 -.194E+01 0.139E-03 0.201E-03 -.409E-03 -.136E+02 -.640E+01 -.130E+03 0.135E+02 0.580E+01 0.132E+03 0.295E-01 0.593E+00 -.194E+01 0.139E-03 -.201E-03 -.409E-03 0.110E+02 0.354E-14 -.153E+03 -.113E+02 -.703E-12 0.154E+03 0.274E+00 0.000E+00 -.153E+01 -.223E-03 0.347E-12 0.191E-03 0.511E+01 0.240E-12 -.136E+03 -.481E+01 -.215E-12 0.138E+03 -.291E+00 0.000E+00 -.120E+01 -.637E-04 0.593E-13 -.566E-03 -.543E+00 0.187E+02 -.152E+03 0.273E+00 -.186E+02 0.154E+03 0.254E+00 -.836E-01 -.188E+01 -.458E-03 0.225E-03 0.274E-03 -.543E+00 -.187E+02 -.152E+03 0.273E+00 0.186E+02 0.154E+03 0.254E+00 0.836E-01 -.188E+01 -.458E-03 -.225E-03 0.274E-03 0.599E+01 0.264E+02 0.792E+02 -.620E+01 -.285E+02 -.751E+02 0.202E+00 0.207E+01 -.416E+01 0.258E-02 -.324E-03 0.653E-03 0.599E+01 -.264E+02 0.792E+02 -.620E+01 0.285E+02 -.751E+02 0.202E+00 -.207E+01 -.416E+01 0.258E-02 0.324E-03 0.653E-03 -.221E+01 0.128E+02 0.108E+03 0.357E+01 -.134E+02 -.108E+03 -.136E+01 0.567E+00 -.540E+00 -.213E-02 -.359E-02 -.285E-02 -.221E+01 -.128E+02 0.108E+03 0.357E+01 0.134E+02 -.108E+03 -.136E+01 -.567E+00 -.540E+00 -.213E-02 0.359E-02 -.285E-02 0.222E+02 0.429E+02 -.860E+03 -.205E+02 -.434E+02 0.867E+03 -.174E+01 0.517E+00 -.686E+01 0.662E-03 0.452E-02 0.859E-05 0.222E+02 -.429E+02 -.860E+03 -.205E+02 0.434E+02 0.867E+03 -.174E+01 -.517E+00 -.686E+01 0.662E-03 -.452E-02 0.859E-05 -.734E+01 0.157E+02 -.846E+03 0.815E+01 -.143E+02 0.854E+03 -.845E+00 -.130E+01 -.772E+01 0.126E-02 0.121E-02 -.655E-02 -.734E+01 -.157E+02 -.846E+03 0.815E+01 0.143E+02 0.854E+03 -.845E+00 0.130E+01 -.772E+01 0.126E-02 -.121E-02 -.655E-02 0.124E+02 0.134E-11 0.865E+03 -.123E+02 -.585E-12 -.865E+03 -.167E+00 0.000E+00 0.114E+00 0.860E-03 0.348E-12 -.251E-03 -.656E+02 0.441E-11 0.287E+03 0.657E+02 -.168E-11 -.286E+03 -.155E+00 0.000E+00 -.780E+00 0.193E-02 -.111E-11 0.257E-02 -.485E+02 -.546E+02 0.622E+03 0.489E+02 0.548E+02 -.621E+03 -.332E+00 -.239E+00 -.690E+00 -.582E-03 0.381E-03 0.131E-02 -.485E+02 0.546E+02 0.622E+03 0.489E+02 -.548E+02 -.621E+03 -.332E+00 0.239E+00 -.690E+00 -.582E-03 -.381E-03 0.131E-02 0.132E+02 0.165E-11 0.100E+04 -.127E+02 -.149E-12 -.100E+04 -.613E+00 0.000E+00 0.573E+00 0.141E-03 -.231E-12 0.116E-02 0.277E+02 -.418E-11 0.110E+04 -.282E+02 -.120E-12 -.110E+04 0.553E+00 0.000E+00 0.624E+00 -.358E-03 0.349E-12 0.112E-02 0.482E+02 -.336E+02 0.110E+04 -.488E+02 0.340E+02 -.110E+04 0.518E+00 -.399E+00 0.104E+01 -.643E-03 0.709E-03 -.929E-03 0.482E+02 0.336E+02 0.110E+04 -.488E+02 -.340E+02 -.110E+04 0.518E+00 0.399E+00 0.104E+01 -.643E-03 -.709E-03 -.929E-03 -.142E+03 -.140E+03 -.143E+03 0.168E+03 0.169E+03 0.161E+03 -.259E+02 -.287E+02 -.183E+02 -.271E-02 -.289E-02 -.224E-02 -.142E+03 0.140E+03 -.143E+03 0.168E+03 -.169E+03 0.161E+03 -.259E+02 0.287E+02 -.183E+02 -.271E-02 0.289E-02 -.224E-02 -.128E+03 0.246E+03 -.295E+02 0.155E+03 -.282E+03 0.354E+02 -.271E+02 0.359E+02 -.594E+01 0.548E-03 0.964E-04 0.113E-04 -.128E+03 -.246E+03 -.295E+02 0.155E+03 0.282E+03 0.354E+02 -.271E+02 -.359E+02 -.594E+01 0.548E-03 -.964E-04 0.113E-04 0.235E+03 0.635E+02 -.131E+03 -.277E+03 -.701E+02 0.146E+03 0.425E+02 0.668E+01 -.160E+02 0.356E-02 0.129E-02 -.113E-02 0.235E+03 -.635E+02 -.131E+03 -.277E+03 0.701E+02 0.146E+03 0.425E+02 -.668E+01 -.160E+02 0.356E-02 -.129E-02 -.113E-02 -.893E+02 -.199E+03 -.860E+02 0.103E+03 0.237E+03 0.977E+02 -.141E+02 -.380E+02 -.118E+02 0.226E-03 -.429E-03 0.332E-03 -.893E+02 0.199E+03 -.860E+02 0.103E+03 -.237E+03 0.977E+02 -.141E+02 0.380E+02 -.118E+02 0.226E-03 0.429E-03 0.332E-03 -.591E+02 0.215E+03 -.623E+02 0.666E+02 -.255E+03 0.738E+02 -.752E+01 0.400E+02 -.116E+02 0.721E-04 -.212E-02 0.593E-03 -.591E+02 -.215E+03 -.623E+02 0.666E+02 0.255E+03 0.738E+02 -.752E+01 -.400E+02 -.116E+02 0.721E-04 0.212E-02 0.593E-03 0.201E+03 -.359E+02 0.114E+02 -.239E+03 0.479E+02 -.440E+01 0.374E+02 -.120E+02 -.706E+01 -.238E-02 0.782E-03 0.138E-02 0.201E+03 0.359E+02 0.114E+02 -.239E+03 -.479E+02 -.440E+01 0.374E+02 0.120E+02 -.706E+01 -.238E-02 -.782E-03 0.138E-02 0.159E+02 -.193E+02 0.611E+03 -.212E+02 0.298E+02 -.644E+03 0.532E+01 -.104E+02 0.329E+02 0.257E-03 0.802E-04 0.227E-02 0.159E+02 0.193E+02 0.611E+03 -.212E+02 -.298E+02 -.644E+03 0.532E+01 0.104E+02 0.329E+02 0.257E-03 -.802E-04 0.227E-02 -.682E+02 0.176E+02 0.653E+03 0.760E+02 -.165E+02 -.695E+03 -.788E+01 -.111E+01 0.413E+02 0.141E-02 0.543E-03 -.229E-02 -.682E+02 -.176E+02 0.653E+03 0.760E+02 0.165E+02 -.695E+03 -.788E+01 0.111E+01 0.413E+02 0.141E-02 -.543E-03 -.229E-02 0.130E+03 0.970E-12 -.167E+03 -.936E+02 -.213E-11 0.183E+03 -.363E+02 0.000E+00 -.159E+02 -.156E-02 -.299E-12 0.194E-02 -.371E+02 0.442E+02 0.628E+03 0.595E+02 -.269E+02 -.634E+03 -.224E+02 -.173E+02 0.585E+01 -.994E-04 0.122E-02 0.279E-02 -.371E+02 -.442E+02 0.628E+03 0.595E+02 0.269E+02 -.634E+03 -.224E+02 0.173E+02 0.585E+01 -.994E-04 -.122E-02 0.279E-02 -.188E+03 -.112E+03 -.222E+03 0.210E+03 0.110E+03 0.259E+03 -.222E+02 0.233E+01 -.368E+02 -.566E-03 0.441E-03 0.102E-02 -.188E+03 0.112E+03 -.222E+03 0.210E+03 -.110E+03 0.259E+03 -.222E+02 -.233E+01 -.368E+02 -.566E-03 -.441E-03 0.102E-02 -.216E+02 0.156E+03 -.305E+03 -.693E+01 -.148E+03 0.330E+03 0.286E+02 -.780E+01 -.255E+02 0.248E-02 -.692E-03 -.578E-03 -.216E+02 -.156E+03 -.305E+03 -.693E+01 0.148E+03 0.330E+03 0.286E+02 0.780E+01 -.255E+02 0.248E-02 0.692E-03 -.578E-03 0.484E+02 0.671E+02 0.540E+03 -.583E+02 -.422E+02 -.556E+03 0.994E+01 -.249E+02 0.160E+02 0.435E-03 0.139E-02 0.280E-02 0.484E+02 -.671E+02 0.540E+03 -.583E+02 0.422E+02 -.556E+03 0.994E+01 0.249E+02 0.160E+02 0.435E-03 -.139E-02 0.280E-02 0.728E+02 -.250E+03 -.646E+03 -.829E+02 0.284E+03 0.634E+03 0.102E+02 -.345E+02 0.118E+02 -.673E-03 0.143E-02 -.125E-02 0.728E+02 0.250E+03 -.646E+03 -.829E+02 -.284E+03 0.634E+03 0.102E+02 0.345E+02 0.118E+02 -.673E-03 -.143E-02 -.125E-02 0.133E+03 0.288E+03 -.749E+03 -.149E+03 -.321E+03 0.743E+03 0.161E+02 0.335E+02 0.627E+01 0.162E-02 0.211E-02 0.745E-04 0.133E+03 -.288E+03 -.749E+03 -.149E+03 0.321E+03 0.743E+03 0.161E+02 -.335E+02 0.627E+01 0.162E-02 -.211E-02 0.745E-04 -.262E+03 0.216E+02 -.653E+03 0.298E+03 -.167E+02 0.640E+03 -.362E+02 -.495E+01 0.136E+02 0.164E-02 0.475E-03 -.104E-02 -.262E+03 -.216E+02 -.653E+03 0.298E+03 0.167E+02 0.640E+03 -.362E+02 0.495E+01 0.136E+02 0.164E-02 -.475E-03 -.104E-02 0.185E+03 -.197E+03 -.723E+03 -.206E+03 0.225E+03 0.715E+03 0.209E+02 -.278E+02 0.826E+01 -.129E-02 0.410E-02 -.123E-02 0.185E+03 0.197E+03 -.723E+03 -.206E+03 -.225E+03 0.715E+03 0.209E+02 0.278E+02 0.826E+01 -.129E-02 -.410E-02 -.123E-02 0.133E+03 0.221E+03 -.661E+03 -.150E+03 -.247E+03 0.650E+03 0.170E+02 0.266E+02 0.110E+02 -.136E-02 -.354E-03 -.280E-02 0.133E+03 -.221E+03 -.661E+03 -.150E+03 0.247E+03 0.650E+03 0.170E+02 -.266E+02 0.110E+02 -.136E-02 0.354E-03 -.280E-02 -.280E+03 0.546E+02 -.748E+03 0.320E+03 -.620E+02 0.743E+03 -.400E+02 0.736E+01 0.507E+01 0.111E-02 0.503E-03 -.195E-02 -.280E+03 -.546E+02 -.748E+03 0.320E+03 0.620E+02 0.743E+03 -.400E+02 -.736E+01 0.507E+01 0.111E-02 -.503E-03 -.195E-02 0.404E-01 0.483E+02 -.125E+04 0.453E+01 -.471E+02 0.131E+04 -.458E+01 -.117E+01 -.531E+02 0.611E-03 0.105E-02 -.259E-03 0.404E-01 -.483E+02 -.125E+04 0.453E+01 0.471E+02 0.131E+04 -.458E+01 0.117E+01 -.531E+02 0.611E-03 -.105E-02 -.259E-03 0.335E+02 0.197E+02 -.125E+04 -.408E+02 -.205E+02 0.130E+04 0.737E+01 0.746E+00 -.536E+02 -.671E-03 0.620E-03 -.330E-02 0.335E+02 -.197E+02 -.125E+04 -.408E+02 0.205E+02 0.130E+04 0.737E+01 -.746E+00 -.536E+02 -.671E-03 -.620E-03 -.330E-02 -.128E+03 -.118E-11 -.595E+03 0.968E+02 -.412E-12 0.577E+03 0.313E+02 0.000E+00 0.183E+02 -.144E-02 -.814E-13 -.407E-02 0.138E+03 -.279E-11 -.260E+03 -.103E+03 -.983E-12 0.269E+03 -.356E+02 0.000E+00 -.865E+01 -.143E-02 0.528E-12 0.376E-03 -.145E+03 -.361E-12 -.570E+03 0.114E+03 -.153E-11 0.560E+03 0.306E+02 0.000E+00 0.106E+02 -.105E-02 0.647E-12 -.393E-04 -.186E+01 -.651E+02 0.901E+03 -.631E+01 0.975E+02 -.907E+03 0.819E+01 -.324E+02 0.574E+01 -.704E-04 -.589E-03 0.123E-02 -.186E+01 0.651E+02 0.901E+03 -.631E+01 -.975E+02 -.907E+03 0.819E+01 0.324E+02 0.574E+01 -.704E-04 0.589E-03 0.123E-02 0.124E+03 -.128E+03 -.570E+03 -.123E+03 0.127E+03 0.532E+03 -.830E+00 0.110E+01 0.383E+02 -.127E-02 0.186E-02 -.134E-02 0.124E+03 0.128E+03 -.570E+03 -.123E+03 -.127E+03 0.532E+03 -.830E+00 -.110E+01 0.383E+02 -.127E-02 -.186E-02 -.134E-02 0.101E+03 0.167E+03 -.542E+03 -.109E+03 -.169E+03 0.506E+03 0.757E+01 0.129E+01 0.355E+02 0.556E-03 -.340E-03 -.977E-04 0.101E+03 -.167E+03 -.542E+03 -.109E+03 0.169E+03 0.506E+03 0.757E+01 -.129E+01 0.355E+02 0.556E-03 0.340E-03 -.977E-04 0.143E+02 0.515E+01 0.864E+03 0.678E+01 0.453E+01 -.841E+03 -.211E+02 -.967E+01 -.237E+02 -.282E-03 -.124E-02 0.155E-02 0.143E+02 -.515E+01 0.864E+03 0.678E+01 -.453E+01 -.841E+03 -.211E+02 0.967E+01 -.237E+02 -.282E-03 0.124E-02 0.155E-02 0.617E+02 0.153E-11 0.276E+03 -.388E+02 -.365E-12 -.244E+03 -.229E+02 0.000E+00 -.321E+02 -.905E-03 -.886E-12 0.291E-02 -.134E+03 0.156E-11 -.945E+03 0.138E+03 -.141E-12 0.905E+03 -.393E+01 0.000E+00 0.398E+02 -.463E-02 0.774E-12 -.180E-02 0.413E+02 0.143E-12 0.880E+02 -.431E+02 -.406E-12 -.964E+02 0.179E+01 0.000E+00 0.831E+01 -.143E-04 -.623E-13 0.197E-03 0.904E+02 0.377E-12 -.906E+02 -.976E+02 -.403E-12 0.952E+02 0.715E+01 0.000E+00 -.457E+01 0.125E-03 -.676E-13 -.206E-03 0.537E+02 0.969E+01 0.149E+03 -.595E+02 -.985E+01 -.153E+03 0.579E+01 0.146E+00 0.374E+01 -.199E-03 0.200E-03 0.344E-03 0.537E+02 -.969E+01 0.149E+03 -.595E+02 0.985E+01 -.153E+03 0.579E+01 -.146E+00 0.374E+01 -.199E-03 -.200E-03 0.344E-03 -.103E+01 0.529E+02 0.306E+02 0.828E+00 -.582E+02 -.254E+02 0.187E+00 0.522E+01 -.519E+01 -.110E-04 -.933E-04 0.716E-03 -.103E+01 -.529E+02 0.306E+02 0.828E+00 0.582E+02 -.254E+02 0.187E+00 -.522E+01 -.519E+01 -.110E-04 0.933E-04 0.716E-03 -.425E+02 -.701E+01 0.730E+02 0.453E+02 0.540E+01 -.806E+02 -.280E+01 0.166E+01 0.755E+01 -.706E-04 0.526E-04 0.268E-03 -.425E+02 0.701E+01 0.730E+02 0.453E+02 -.540E+01 -.806E+02 -.280E+01 -.166E+01 0.755E+01 -.706E-04 -.526E-04 0.268E-03 0.201E+02 -.441E+02 -.179E+02 -.272E+02 0.475E+02 0.174E+02 0.706E+01 -.334E+01 0.550E+00 0.460E-04 -.102E-03 0.265E-04 0.201E+02 0.441E+02 -.179E+02 -.272E+02 -.475E+02 0.174E+02 0.706E+01 0.334E+01 0.550E+00 0.460E-04 0.102E-03 0.265E-04 -.643E+02 0.270E+02 -.658E+02 0.722E+02 -.260E+02 0.675E+02 -.782E+01 -.104E+01 -.179E+01 0.442E-03 -.107E-03 -.334E-03 -.643E+02 -.270E+02 -.658E+02 0.722E+02 0.260E+02 0.675E+02 -.782E+01 0.104E+01 -.179E+01 0.442E-03 0.107E-03 -.334E-03 -.450E+01 0.517E+02 0.525E+02 0.374E+01 -.556E+02 -.598E+02 0.790E+00 0.385E+01 0.727E+01 0.275E-04 -.269E-03 -.352E-03 -.450E+01 -.517E+02 0.525E+02 0.374E+01 0.556E+02 -.598E+02 0.790E+00 -.385E+01 0.727E+01 0.275E-04 0.269E-03 -.352E-03 0.884E+01 0.885E+02 0.977E+02 -.893E+01 -.964E+02 -.990E+02 0.969E-01 0.787E+01 0.131E+01 0.559E-04 0.207E-03 0.536E-03 0.884E+01 -.885E+02 0.977E+02 -.893E+01 0.964E+02 -.990E+02 0.969E-01 -.787E+01 0.131E+01 0.559E-04 -.207E-03 0.536E-03 -.149E+02 0.300E+01 0.139E+02 0.184E+02 -.183E+01 -.785E+01 -.346E+01 -.118E+01 -.598E+01 0.850E-04 0.112E-03 0.551E-03 -.149E+02 -.300E+01 0.139E+02 0.184E+02 0.183E+01 -.785E+01 -.346E+01 0.118E+01 -.598E+01 0.850E-04 -.112E-03 0.551E-03 -.351E+02 -.660E-12 -.219E+03 0.359E+02 -.461E-13 0.227E+03 -.769E+00 0.000E+00 -.849E+01 -.205E-03 0.185E-13 -.458E-03 -.943E+02 0.287E-12 -.563E+02 0.102E+03 -.108E-12 0.528E+02 -.779E+01 0.000E+00 0.357E+01 -.501E-03 -.401E-13 -.399E-04 0.442E+02 -.921E-13 0.531E+02 -.469E+02 -.139E-12 -.607E+02 0.276E+01 0.000E+00 0.764E+01 -.200E-03 0.520E-13 -.135E-03 -.394E+02 0.925E-13 -.180E+03 0.404E+02 -.114E-12 0.187E+03 -.957E+00 0.000E+00 -.698E+01 -.134E-03 0.108E-12 -.310E-03 0.936E+02 0.910E-12 -.115E+03 -.100E+03 -.857E-13 0.120E+03 0.669E+01 0.000E+00 -.520E+01 -.195E-03 0.113E-12 0.113E-03 -.105E+03 -.103E-12 -.536E+02 0.113E+03 -.235E-12 0.499E+02 -.768E+01 0.000E+00 0.366E+01 0.109E-03 0.978E-13 -.172E-03 -.506E+02 0.219E+02 0.966E+02 0.556E+02 -.243E+02 -.929E+02 -.507E+01 0.234E+01 -.380E+01 0.393E-04 -.107E-03 0.244E-03 -.506E+02 -.219E+02 0.966E+02 0.556E+02 0.243E+02 -.929E+02 -.507E+01 -.234E+01 -.380E+01 0.393E-04 0.107E-03 0.244E-03 0.198E+02 0.491E+02 0.193E+03 -.219E+02 -.552E+02 -.197E+03 0.209E+01 0.611E+01 0.398E+01 0.428E-04 -.224E-04 0.192E-03 0.198E+02 -.491E+02 0.193E+03 -.219E+02 0.552E+02 -.197E+03 0.209E+01 -.611E+01 0.398E+01 0.428E-04 0.224E-04 0.192E-03 0.631E+02 -.192E+02 -.166E+03 -.698E+02 0.173E+02 0.170E+03 0.669E+01 0.183E+01 -.439E+01 0.275E-03 0.327E-03 -.524E-03 0.631E+02 0.192E+02 -.166E+03 -.698E+02 -.173E+02 0.170E+03 0.669E+01 -.183E+01 -.439E+01 0.275E-03 -.327E-03 -.524E-03 -.943E+01 -.462E+02 -.162E+03 0.152E+02 0.496E+02 0.166E+03 -.575E+01 -.339E+01 -.386E+01 -.285E-03 0.209E-03 -.483E-03 -.943E+01 0.462E+02 -.162E+03 0.152E+02 -.496E+02 0.166E+03 -.575E+01 0.339E+01 -.386E+01 -.285E-03 -.209E-03 -.483E-03 0.443E+02 0.157E+02 -.189E+03 -.489E+02 -.130E+02 0.196E+03 0.455E+01 -.267E+01 -.624E+01 -.884E-04 0.498E-04 0.623E-04 0.443E+02 -.157E+02 -.189E+03 -.489E+02 0.130E+02 0.196E+03 0.455E+01 0.267E+01 -.624E+01 -.884E-04 -.498E-04 0.623E-04 -.116E+02 0.500E+02 -.134E+03 0.172E+02 -.531E+02 0.136E+03 -.561E+01 0.316E+01 -.221E+01 0.526E-03 -.329E-03 -.560E-04 -.116E+02 -.500E+02 -.134E+03 0.172E+02 0.531E+02 0.136E+03 -.561E+01 -.316E+01 -.221E+01 0.526E-03 0.329E-03 -.560E-04 0.178E+02 0.693E+02 0.167E+03 -.191E+02 -.769E+02 -.169E+03 0.128E+01 0.754E+01 0.166E+01 -.216E-04 -.158E-03 0.215E-03 0.178E+02 -.693E+02 0.167E+03 -.191E+02 0.769E+02 -.169E+03 0.128E+01 -.754E+01 0.166E+01 -.216E-04 0.158E-03 0.215E-03 0.458E+02 -.371E+02 0.198E+03 -.502E+02 0.420E+02 -.202E+03 0.441E+01 -.489E+01 0.434E+01 0.563E-04 -.382E-03 0.205E-03 0.458E+02 0.371E+02 0.198E+03 -.502E+02 -.420E+02 -.202E+03 0.441E+01 0.489E+01 0.434E+01 0.563E-04 0.382E-03 0.205E-03 -.170E+02 -.634E-12 0.146E+03 0.198E+02 -.561E-13 -.153E+03 -.278E+01 0.000E+00 0.678E+01 -.935E-04 -.931E-13 0.517E-03 0.638E+02 0.921E-13 -.207E+03 -.713E+02 -.142E-13 0.211E+03 0.750E+01 0.000E+00 -.400E+01 0.275E-03 0.145E-12 -.276E-03 0.849E+02 -.248E-12 0.523E+02 -.931E+02 -.555E-13 -.529E+02 0.822E+01 0.000E+00 0.563E+00 0.426E-03 -.175E-12 0.298E-03 -.813E+02 0.549E-12 -.209E+03 0.877E+02 -.119E-13 0.214E+03 -.640E+01 0.000E+00 -.559E+01 0.416E-03 0.101E-12 -.620E-04 ----------------------------------------------------------------------------------------------- 0.675E+02 0.525E-10 0.131E+03 0.966E-12 0.132E-12 0.242E-11 -.676E+02 0.000E+00 -.131E+03 0.668E-03 0.839E-11 -.592E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.94318 8.02780 1.56429 0.004891 0.000000 -0.012385 4.45598 8.02780 4.08759 -0.000645 0.000000 -0.008741 5.59011 13.19839 4.55858 -0.004256 -0.003091 0.004024 5.59011 2.85721 4.55858 -0.004256 0.003091 0.004024 0.02574 0.00000 4.20684 0.001812 0.000000 -0.004408 3.41702 0.00000 1.34183 0.000381 0.000000 -0.000732 2.87294 4.95310 2.18204 0.004400 -0.000374 -0.003238 2.87294 11.10250 2.18204 0.004400 0.000374 -0.003238 8.87935 12.17937 3.26272 -0.011011 0.007150 -0.006750 8.87935 3.87623 3.26272 -0.011011 -0.007150 -0.006750 1.39756 12.18985 7.97731 -0.014642 0.003898 -0.004301 1.39756 3.86575 7.97731 -0.014642 -0.003898 -0.004301 8.39663 0.00000 8.23647 -0.018419 0.000000 -0.010644 3.46248 8.02780 7.97833 0.017302 0.000000 0.022724 6.16212 11.80268 8.21275 -0.005381 -0.001568 -0.004192 6.16212 4.25292 8.21275 -0.005381 0.001568 -0.004192 8.52930 13.35449 6.15710 -0.010692 -0.007685 0.022752 8.52930 2.70111 6.15710 -0.010692 0.007685 0.022752 3.78796 10.75350 5.94379 -0.011248 -0.008612 0.021302 3.78796 5.30210 5.94379 -0.011248 0.008612 0.021302 8.52531 13.28163 9.90232 -0.013939 -0.012475 -0.016796 8.52531 2.77397 9.90232 -0.013939 0.012475 -0.016796 3.56504 10.76160 9.81604 -0.003094 0.032157 -0.016172 3.56504 5.29400 9.81604 -0.003094 -0.032157 -0.016172 1.37928 8.02780 2.78869 -0.001720 0.000000 -0.007866 7.54834 8.02780 4.89782 0.000988 0.000000 0.003983 2.76837 14.11980 3.69239 0.002676 0.000396 0.002354 2.76837 1.93580 3.69239 0.002676 -0.000396 0.002354 6.45512 0.00000 1.99333 -0.004636 0.000000 0.007195 0.41501 0.00000 1.02502 -0.004005 0.000000 0.002863 5.69490 5.70729 1.17568 -0.004982 0.000521 0.004561 5.69490 10.34831 1.17568 -0.004982 -0.000521 0.004561 4.75205 11.66348 6.59932 -0.004983 0.008058 -0.007266 4.75205 4.39212 6.59932 -0.004983 -0.008058 -0.007266 9.49139 12.28075 6.44488 0.023404 -0.015319 -0.011866 9.49139 3.77485 6.44488 0.023404 0.015319 -0.011866 7.18817 13.05453 6.66164 0.004354 0.013891 -0.007993 7.18817 3.00107 6.66164 0.004354 -0.013891 -0.007993 9.03303 14.68009 6.61463 -0.010710 0.001008 -0.026294 9.03303 1.37551 6.61463 -0.010710 -0.001008 -0.026294 3.96718 9.35914 6.40708 -0.008102 0.026367 -0.023978 3.96718 6.69646 6.40708 -0.008102 -0.026367 -0.023978 2.37882 11.22347 6.19432 0.016433 -0.004904 0.007416 2.37882 4.83213 6.19432 0.016433 0.004904 0.007416 8.41891 13.48280 4.62902 0.008976 0.010595 0.021772 8.41891 2.57280 4.62902 0.008976 -0.010595 0.021772 4.03495 10.78122 4.46413 0.008198 -0.012289 0.007149 4.03495 5.27438 4.46413 0.008198 0.012289 0.007149 1.49814 8.02780 7.11732 -0.031654 0.000000 -0.002452 7.80290 10.49586 3.20311 -0.027808 -0.009160 0.000727 7.80290 5.55974 3.20311 -0.027808 0.009160 0.000727 2.08960 14.02813 7.10650 -0.007503 -0.007081 -0.004327 2.08960 2.02747 7.10650 -0.007503 0.007081 -0.004327 7.29768 10.13361 7.50083 0.025003 -0.016840 -0.022144 7.29768 5.92199 7.50083 0.025003 0.016840 -0.022144 0.80571 10.99552 4.00770 0.019903 -0.011238 0.030871 0.80571 5.06008 4.00770 0.019903 0.011238 0.030871 2.97083 11.99339 9.16251 0.003585 -0.013247 0.017541 2.97083 4.06221 9.16251 0.003585 0.013247 0.017541 7.75045 12.06803 9.43094 -0.018477 -0.004450 0.010727 7.75045 3.98757 9.43094 -0.018477 0.004450 0.010727 0.24412 13.24289 9.20551 0.030391 0.016479 -0.005413 0.24412 2.81271 9.20551 0.030391 -0.016479 -0.005413 7.77400 14.50675 9.38213 0.002229 0.001604 -0.003038 7.77400 1.54885 9.38213 0.002229 -0.001604 -0.003038 2.84982 9.56789 9.15255 -0.000922 -0.010046 -0.009409 2.84982 6.48771 9.15255 -0.000922 0.010046 -0.009409 5.00013 10.71192 9.41927 0.006361 -0.014906 0.006687 5.00013 5.34368 9.41927 0.006361 0.014906 0.006687 8.64783 13.32370 11.33613 -0.001030 -0.002246 0.012843 8.64783 2.73190 11.33613 -0.001030 0.002246 0.012843 3.36725 10.74128 11.23853 -0.001357 -0.003969 0.013877 3.36725 5.31432 11.23853 -0.001357 0.003969 0.013877 5.35562 8.02780 8.70916 -0.041832 0.000000 0.010861 6.51724 0.00000 7.33379 -0.012272 0.000000 -0.003584 0.74516 0.00000 8.81872 0.016136 0.000000 0.021339 0.59162 2.95814 2.00704 0.005840 -0.009642 0.000307 0.59162 13.09746 2.00704 0.005840 0.009642 0.000307 5.28603 13.63242 8.72698 -0.005342 0.001358 -0.006561 5.28603 2.42318 8.72698 -0.005342 -0.001358 -0.006561 0.42115 10.38779 8.62090 0.001130 0.006605 0.006836 0.42115 5.66781 8.62090 0.001130 -0.006605 0.006836 7.29408 3.11236 2.06333 -0.007122 0.000936 0.001068 7.29408 12.94324 2.06333 -0.007122 -0.000936 0.001068 5.34251 0.00000 4.81431 0.004002 0.000000 0.000928 0.96672 0.00000 11.40182 0.008426 0.000000 -0.001427 1.27183 8.02780 6.17558 0.007380 0.000000 -0.023410 0.66509 8.02780 7.61774 0.001617 0.000000 0.027294 6.95201 10.45732 2.65930 0.019126 0.001364 -0.001427 6.95201 5.59828 2.65930 0.019126 -0.001364 -0.001427 7.76160 9.77900 3.89762 0.010115 0.007965 -0.011391 7.76160 6.27660 3.89762 0.010115 -0.007965 -0.011391 2.39835 13.83961 6.19823 -0.000626 -0.000564 -0.000220 2.39835 2.21599 6.19823 -0.000626 0.000564 -0.000220 1.19800 14.44564 7.00096 0.008145 0.005037 0.004556 1.19800 1.60996 7.00096 0.008145 -0.005037 0.004556 8.25704 10.24880 7.69182 0.002596 0.007062 0.010024 8.25704 5.80680 7.69182 0.002596 -0.007062 0.010024 7.22732 9.68441 6.63766 0.006233 0.007247 0.014781 7.22732 6.37119 6.63766 0.006233 -0.007247 0.014781 0.79934 10.02235 3.85486 -0.006808 -0.006831 -0.013667 0.79934 6.03325 3.85486 -0.006808 0.006831 -0.013667 1.31636 11.14397 4.87123 0.000180 0.018758 -0.005923 1.31636 4.91163 4.87123 0.000180 -0.018758 -0.005923 5.46482 8.02780 9.67446 0.010203 0.000000 -0.020712 6.24224 8.02780 8.32033 0.027748 0.000000 -0.010227 6.16943 0.00000 6.41766 0.012500 0.000000 -0.025349 0.89839 0.00000 9.81557 -0.012227 0.000000 0.001255 5.73887 0.00000 7.91490 -0.000293 0.000000 0.027701 1.62109 0.00000 8.40633 0.005066 0.000000 -0.010399 1.35079 2.59932 2.57618 -0.006873 0.001986 -0.005864 1.35079 13.45628 2.57618 -0.006873 -0.001986 -0.005864 0.31999 2.14612 1.49525 -0.001452 0.006007 0.000087 0.31999 13.90948 1.49525 -0.001452 -0.006007 0.000087 4.50414 13.42351 9.28097 -0.005081 -0.010495 -0.000890 4.50414 2.63209 9.28097 -0.005081 0.010495 -0.000890 6.00955 14.06535 9.25306 0.005906 0.003929 0.003843 6.00955 1.99025 9.25306 0.005906 -0.003929 0.003843 9.49392 10.70162 9.38685 0.006707 -0.000112 -0.002268 9.49392 5.35398 9.38685 0.006707 0.000112 -0.002268 1.25733 9.92625 8.97029 0.000072 -0.005101 -0.000754 1.25733 6.12935 8.97029 0.000072 0.005101 -0.000754 7.11631 2.16468 1.83770 0.000057 0.016737 0.000454 7.11631 13.89092 1.83770 0.000057 -0.016737 0.000454 6.73224 3.70762 1.50991 0.002895 -0.009967 0.003290 6.73224 12.34798 1.50991 0.002895 0.009967 0.003290 5.69671 0.00000 3.87970 -0.007321 0.000000 0.005051 0.12308 0.00000 11.88357 -0.029404 0.000000 -0.001234 4.36877 0.00000 4.72578 0.001765 0.000000 -0.001721 1.68071 0.00000 12.05609 -0.018735 0.000000 -0.001312 ----------------------------------------------------------------------------------- total drift: -0.037125 0.000000 0.011321 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4714003422 eV energy without entropy= -680.4714003422 energy(sigma->0) = -680.47140034 d Force = 0.3683747E-03[ 0.293E-03, 0.443E-03] d Energy = 0.4484098E-03-0.800E-04 d Force = 0.5075867E+01[ 0.508E+01, 0.507E+01] d Ewald = 0.5075866E+01 0.143E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000448 1 .order -0.000368 -0.000443 -0.000293 (g-gl).g = 0.462E-02 g.g = 0.383E-02 gl.gl = 0.306E-02 g(Force) = 0.383E-02 g(Stress)= 0.000E+00 ortho =-0.445E-03 gamma = 1.51124 trial = 0.14024 opt step = 0.41501 (harmonic = 0.41501) maximal distance =0.00525300 next E = -680.471608 (d E = -0.00066) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6166861E-03 (-0.6434510E-01) number of electron 560.0000003 magnetization augmentation part 34.9585768 magnetization free energy = -0.670939760145E+03 energy without entropy= -0.670939760145E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1272013E-02 (-0.1412131E-02) number of electron 560.0000003 magnetization augmentation part 34.9587107 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9751 0.9751 free energy = -0.670941032157E+03 energy without entropy= -0.670941032157E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.6683310E-04 (-0.2936743E-04) number of electron 560.0000003 magnetization augmentation part 34.9586959 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4693 1.0135 1.9250 free energy = -0.670940965324E+03 energy without entropy= -0.670940965324E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.7286188E-05 (-0.2540442E-04) number of electron 560.0000003 magnetization augmentation part 34.9586484 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3256 2.1231 0.9268 0.9268 free energy = -0.670940958038E+03 energy without entropy= -0.670940958038E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2175511E-06 (-0.4602020E-05) number of electron 560.0000003 magnetization augmentation part 34.9586484 magnetization free energy = -0.670940958255E+03 energy without entropy= -0.670940958255E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0928 2 -39.8157 3 -39.5908 4 -39.5908 5 -39.9283 6 -40.5842 7 -40.4973 8 -40.4973 9 -44.2082 10 -44.2082 11 -42.4027 12 -42.4027 13 -42.3460 14 -42.3800 15 -42.3170 16 -42.3170 17 -99.0850 18 -99.0850 19 -98.7429 20 -98.7429 21 -97.1117 22 -97.1117 23 -97.2109 24 -97.2109 25 -98.1754 26 -98.3759 27 -98.1930 28 -98.1930 29 -98.1021 30 -97.5054 31 -98.1285 32 -98.1285 33 -78.2813 34 -78.2813 35 -78.5320 36 -78.5320 37 -78.5269 38 -78.5269 39 -78.7016 40 -78.7016 41 -78.2953 42 -78.2953 43 -78.4237 44 -78.4237 45 -78.9842 46 -78.9842 47 -78.2660 48 -78.2660 49 -79.4066 50 -80.3013 51 -80.3013 52 -78.9218 53 -78.9218 54 -79.0289 55 -79.0289 56 -79.9920 57 -79.9920 58 -77.0204 59 -77.0204 60 -76.8883 61 -76.8883 62 -76.8367 63 -76.8367 64 -77.0036 65 -77.0036 66 -77.2005 67 -77.2005 68 -76.9280 69 -76.9280 70 -76.1934 71 -76.1934 72 -76.2722 73 -76.2722 74 -78.5337 75 -78.6531 76 -77.9911 77 -80.2070 78 -80.2070 79 -78.1565 80 -78.1565 81 -78.5338 82 -78.5338 83 -80.3570 84 -80.3570 85 -79.5777 86 -77.9438 87 -43.4644 88 -43.2342 89 -43.3065 90 -43.3065 91 -43.5322 92 -43.5322 93 -42.7847 94 -42.7847 95 -42.4243 96 -42.4243 97 -42.4356 98 -42.4356 99 -42.9091 100 -42.9091 101 -43.6398 102 -43.6398 103 -42.6402 104 -42.6402 105 -42.3601 106 -42.4927 107 -42.3698 108 -40.8669 109 -42.5902 110 -42.2819 111 -43.2128 112 -43.2128 113 -43.3958 114 -43.3958 115 -41.7511 116 -41.7511 117 -41.4487 118 -41.4487 119 -42.1524 120 -42.1524 121 -41.3602 122 -41.3602 123 -43.6750 124 -43.6750 125 -43.7810 126 -43.7810 127 -42.9127 128 -41.7360 129 -43.4548 130 -42.0312 E-fermi : -2.6643 XC(G=0): -3.8888 alpha+bet : -3.0568 Fermi energy: -2.6643131707 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7936 2.00000 2 -33.2992 2.00000 3 -33.2196 2.00000 4 -33.2196 2.00000 5 -32.6442 2.00000 6 -32.5435 2.00000 7 -32.3334 2.00000 8 -32.3329 2.00000 9 -27.5156 2.00000 10 -27.5085 2.00000 11 -27.1031 2.00000 12 -27.0952 2.00000 13 -25.5704 2.00000 14 -25.5640 2.00000 15 -25.4610 2.00000 16 -25.4554 2.00000 17 -24.9914 2.00000 18 -24.9895 2.00000 19 -24.7856 2.00000 20 -24.7826 2.00000 21 -24.7501 2.00000 22 -24.7483 2.00000 23 -24.5095 2.00000 24 -24.5078 2.00000 25 -24.2505 2.00000 26 -24.1282 2.00000 27 -23.7474 2.00000 28 -23.7172 2.00000 29 -23.7037 2.00000 30 -23.6883 2.00000 31 -23.4126 2.00000 32 -23.3570 2.00000 33 -23.3433 2.00000 34 -23.3143 2.00000 35 -23.3124 2.00000 36 -23.2596 2.00000 37 -23.2070 2.00000 38 -23.1923 2.00000 39 -23.0945 2.00000 40 -23.0879 2.00000 41 -23.0288 2.00000 42 -22.9689 2.00000 43 -22.9085 2.00000 44 -22.8931 2.00000 45 -22.8551 2.00000 46 -22.7732 2.00000 47 -22.7717 2.00000 48 -22.7550 2.00000 49 -22.7533 2.00000 50 -22.4143 2.00000 51 -21.5005 2.00000 52 -21.4885 2.00000 53 -21.4145 2.00000 54 -21.4073 2.00000 55 -21.3589 2.00000 56 -21.3467 2.00000 57 -21.3343 2.00000 58 -21.3131 2.00000 59 -21.2727 2.00000 60 -21.2615 2.00000 61 -21.2481 2.00000 62 -21.2348 2.00000 63 -18.0074 2.00000 64 -17.8949 2.00000 65 -17.8260 2.00000 66 -17.7814 2.00000 67 -17.7645 2.00000 68 -17.6767 2.00000 69 -17.6616 2.00000 70 -17.3092 2.00000 71 -17.2341 2.00000 72 -17.1755 2.00000 73 -17.1435 2.00000 74 -16.8276 2.00000 75 -16.7821 2.00000 76 -16.7628 2.00000 77 -16.7366 2.00000 78 -16.7219 2.00000 79 -16.7132 2.00000 80 -16.6491 2.00000 81 -16.6475 2.00000 82 -16.5374 2.00000 83 -16.1708 2.00000 84 -16.1603 2.00000 85 -16.0789 2.00000 86 -16.0719 2.00000 87 -16.0441 2.00000 88 -16.0252 2.00000 89 -15.8954 2.00000 90 -15.8778 2.00000 91 -15.8562 2.00000 92 -15.8486 2.00000 93 -15.8368 2.00000 94 -15.8316 2.00000 95 -13.4803 2.00000 96 -13.3247 2.00000 97 -13.1936 2.00000 98 -13.1135 2.00000 99 -13.0022 2.00000 100 -12.8291 2.00000 101 -12.6455 2.00000 102 -12.5468 2.00000 103 -12.4004 2.00000 104 -12.3508 2.00000 105 -12.2280 2.00000 106 -12.2157 2.00000 107 -12.1857 2.00000 108 -12.0427 2.00000 109 -11.8472 2.00000 110 -11.8368 2.00000 111 -11.7340 2.00000 112 -11.6705 2.00000 113 -11.6611 2.00000 114 -11.6020 2.00000 115 -11.5440 2.00000 116 -11.3555 2.00000 117 -11.3170 2.00000 118 -11.1734 2.00000 119 -11.0952 2.00000 120 -11.0268 2.00000 121 -10.9670 2.00000 122 -10.9561 2.00000 123 -10.8935 2.00000 124 -10.8500 2.00000 125 -10.7606 2.00000 126 -10.7542 2.00000 127 -10.7054 2.00000 128 -10.6612 2.00000 129 -10.5972 2.00000 130 -10.5898 2.00000 131 -10.5024 2.00000 132 -10.4139 2.00000 133 -10.4135 2.00000 134 -10.2170 2.00000 135 -10.1747 2.00000 136 -10.1003 2.00000 137 -10.0855 2.00000 138 -10.0515 2.00000 139 -9.9587 2.00000 140 -9.9412 2.00000 141 -9.6920 2.00000 142 -9.6552 2.00000 143 -9.5436 2.00000 144 -9.4267 2.00000 145 -9.3740 2.00000 146 -9.3723 2.00000 147 -9.3544 2.00000 148 -9.2834 2.00000 149 -9.2429 2.00000 150 -8.9875 2.00000 151 -8.9720 2.00000 152 -8.9082 2.00000 153 -8.8938 2.00000 154 -8.7261 2.00000 155 -8.4144 2.00000 156 -8.3677 2.00000 157 -8.3571 2.00000 158 -8.3202 2.00000 159 -8.2270 2.00000 160 -8.1672 2.00000 161 -8.0509 2.00000 162 -8.0087 2.00000 163 -7.9723 2.00000 164 -7.9014 2.00000 165 -7.8942 2.00000 166 -7.8424 2.00000 167 -7.8046 2.00000 168 -7.7735 2.00000 169 -7.7414 2.00000 170 -7.6634 2.00000 171 -7.6604 2.00000 172 -7.5832 2.00000 173 -7.5067 2.00000 174 -7.4548 2.00000 175 -7.4465 2.00000 176 -7.3374 2.00000 177 -7.3329 2.00000 178 -7.2932 2.00000 179 -7.2910 2.00000 180 -7.2475 2.00000 181 -7.2250 2.00000 182 -7.2025 2.00000 183 -7.1746 2.00000 184 -7.1104 2.00000 185 -7.0797 2.00000 186 -7.0696 2.00000 187 -7.0035 2.00000 188 -6.9846 2.00000 189 -6.9332 2.00000 190 -6.9122 2.00000 191 -6.9092 2.00000 192 -6.8409 2.00000 193 -6.7642 2.00000 194 -6.7154 2.00000 195 -6.7028 2.00000 196 -6.6535 2.00000 197 -6.6186 2.00000 198 -6.5474 2.00000 199 -6.4487 2.00000 200 -6.4311 2.00000 201 -6.4310 2.00000 202 -6.3481 2.00000 203 -6.2432 2.00000 204 -6.2278 2.00000 205 -6.2048 2.00000 206 -6.1332 2.00000 207 -6.1196 2.00000 208 -6.0911 2.00000 209 -6.0819 2.00000 210 -6.0678 2.00000 211 -6.0559 2.00000 212 -6.0265 2.00000 213 -6.0244 2.00000 214 -6.0141 2.00000 215 -6.0121 2.00000 216 -5.9758 2.00000 217 -5.9498 2.00000 218 -5.9383 2.00000 219 -5.9202 2.00000 220 -5.8879 2.00000 221 -5.8848 2.00000 222 -5.8828 2.00000 223 -5.8285 2.00000 224 -5.8118 2.00000 225 -5.7853 2.00000 226 -5.7805 2.00000 227 -5.7611 2.00000 228 -5.7385 2.00000 229 -5.7066 2.00000 230 -5.6887 2.00000 231 -5.6611 2.00000 232 -5.6414 2.00000 233 -5.6334 2.00000 234 -5.5468 2.00000 235 -5.5194 2.00000 236 -5.4658 2.00000 237 -5.4130 2.00000 238 -5.3211 2.00000 239 -5.2916 2.00000 240 -5.2635 2.00000 241 -5.2123 2.00000 242 -5.1843 2.00000 243 -5.1614 2.00000 244 -5.1447 2.00000 245 -5.1360 2.00000 246 -5.1026 2.00000 247 -5.0966 2.00000 248 -5.0870 2.00000 249 -5.0620 2.00000 250 -5.0444 2.00000 251 -5.0205 2.00000 252 -5.0147 2.00000 253 -4.9950 2.00000 254 -4.9940 2.00000 255 -4.9695 2.00000 256 -4.9254 2.00000 257 -4.8838 2.00000 258 -4.8312 2.00000 259 -4.8145 2.00000 260 -4.7958 2.00000 261 -4.7919 2.00000 262 -4.7425 2.00000 263 -4.7368 2.00000 264 -4.7086 2.00000 265 -4.6851 2.00000 266 -4.5788 2.00000 267 -4.4730 2.00000 268 -4.3506 2.00000 269 -3.9003 2.00000 270 -3.7286 2.00000 271 -3.6124 2.00000 272 -3.4739 2.00000 273 -3.1371 2.00000 274 -3.0828 2.00000 275 -3.0825 2.00000 276 -3.0546 2.00000 277 -3.0327 2.00000 278 -2.9525 2.00000 279 -2.9228 2.00000 280 -2.9052 2.00000 281 -0.5629 0.00000 282 0.2195 0.00000 283 0.2581 0.00000 284 0.6947 0.00000 285 1.1216 0.00000 286 1.1778 0.00000 287 1.1993 0.00000 288 1.3610 0.00000 289 1.4606 0.00000 290 1.5481 0.00000 291 1.7247 0.00000 292 1.7525 0.00000 293 1.8185 0.00000 294 1.8528 0.00000 295 1.9745 0.00000 296 2.0398 0.00000 297 2.0847 0.00000 298 2.1785 0.00000 299 2.2329 0.00000 300 2.2514 0.00000 301 2.3477 0.00000 302 2.3808 0.00000 303 2.4348 0.00000 304 2.4698 0.00000 305 2.5719 0.00000 306 2.6332 0.00000 307 2.6884 0.00000 308 2.7773 0.00000 309 2.7887 0.00000 310 2.7987 0.00000 311 2.8492 0.00000 312 2.8581 0.00000 313 2.8943 0.00000 314 2.9630 0.00000 315 3.0429 0.00000 316 3.0479 0.00000 317 3.1371 0.00000 318 3.1640 0.00000 319 3.1714 0.00000 320 3.1908 0.00000 321 3.2836 0.00000 322 3.2860 0.00000 323 3.3382 0.00000 324 3.3759 0.00000 325 3.4139 0.00000 326 3.4232 0.00000 327 3.4988 0.00000 328 3.4994 0.00000 329 3.5462 0.00000 330 3.5507 0.00000 331 3.6020 0.00000 332 3.6641 0.00000 333 3.6693 0.00000 334 3.7146 0.00000 335 3.7182 0.00000 336 3.7469 0.00000 337 3.7743 0.00000 338 3.8166 0.00000 339 3.8685 0.00000 340 3.8871 0.00000 341 3.9278 0.00000 342 3.9294 0.00000 343 3.9803 0.00000 344 4.0095 0.00000 345 4.0108 0.00000 346 4.0373 0.00000 347 4.0559 0.00000 348 4.0827 0.00000 349 4.1101 0.00000 350 4.1258 0.00000 351 4.1706 0.00000 352 4.1728 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7936 2.00000 2 -33.2992 2.00000 3 -33.2196 2.00000 4 -33.2196 2.00000 5 -32.6442 2.00000 6 -32.5435 2.00000 7 -32.3334 2.00000 8 -32.3329 2.00000 9 -27.5155 2.00000 10 -27.5084 2.00000 11 -27.1032 2.00000 12 -27.0953 2.00000 13 -25.5696 2.00000 14 -25.5633 2.00000 15 -25.4618 2.00000 16 -25.4562 2.00000 17 -24.9915 2.00000 18 -24.9896 2.00000 19 -24.7856 2.00000 20 -24.7827 2.00000 21 -24.7502 2.00000 22 -24.7483 2.00000 23 -24.5092 2.00000 24 -24.5074 2.00000 25 -24.2505 2.00000 26 -24.1282 2.00000 27 -23.7466 2.00000 28 -23.7164 2.00000 29 -23.7062 2.00000 30 -23.6904 2.00000 31 -23.4121 2.00000 32 -23.3560 2.00000 33 -23.3409 2.00000 34 -23.3149 2.00000 35 -23.3113 2.00000 36 -23.2593 2.00000 37 -23.2072 2.00000 38 -23.1925 2.00000 39 -23.0921 2.00000 40 -23.0866 2.00000 41 -23.0287 2.00000 42 -22.9699 2.00000 43 -22.9111 2.00000 44 -22.8948 2.00000 45 -22.8550 2.00000 46 -22.7729 2.00000 47 -22.7713 2.00000 48 -22.7555 2.00000 49 -22.7540 2.00000 50 -22.4143 2.00000 51 -21.4975 2.00000 52 -21.4858 2.00000 53 -21.4020 2.00000 54 -21.3977 2.00000 55 -21.3654 2.00000 56 -21.3500 2.00000 57 -21.3417 2.00000 58 -21.3204 2.00000 59 -21.2740 2.00000 60 -21.2633 2.00000 61 -21.2483 2.00000 62 -21.2348 2.00000 63 -18.0106 2.00000 64 -17.8949 2.00000 65 -17.8261 2.00000 66 -17.7746 2.00000 67 -17.7649 2.00000 68 -17.6861 2.00000 69 -17.6693 2.00000 70 -17.3087 2.00000 71 -17.2337 2.00000 72 -17.1455 2.00000 73 -17.1408 2.00000 74 -16.8275 2.00000 75 -16.7818 2.00000 76 -16.7627 2.00000 77 -16.7359 2.00000 78 -16.7221 2.00000 79 -16.7149 2.00000 80 -16.6480 2.00000 81 -16.6469 2.00000 82 -16.5580 2.00000 83 -16.1698 2.00000 84 -16.1610 2.00000 85 -16.0791 2.00000 86 -16.0733 2.00000 87 -16.0448 2.00000 88 -16.0251 2.00000 89 -15.8946 2.00000 90 -15.8782 2.00000 91 -15.8561 2.00000 92 -15.8468 2.00000 93 -15.8375 2.00000 94 -15.8317 2.00000 95 -13.4315 2.00000 96 -13.2734 2.00000 97 -13.1855 2.00000 98 -13.1212 2.00000 99 -13.0583 2.00000 100 -12.9111 2.00000 101 -12.6420 2.00000 102 -12.5466 2.00000 103 -12.3971 2.00000 104 -12.3488 2.00000 105 -12.2299 2.00000 106 -12.2153 2.00000 107 -12.1859 2.00000 108 -12.0401 2.00000 109 -11.8726 2.00000 110 -11.8669 2.00000 111 -11.7521 2.00000 112 -11.6599 2.00000 113 -11.6269 2.00000 114 -11.5302 2.00000 115 -11.5281 2.00000 116 -11.3478 2.00000 117 -11.3247 2.00000 118 -11.1986 2.00000 119 -11.1052 2.00000 120 -11.0660 2.00000 121 -10.9359 2.00000 122 -10.9057 2.00000 123 -10.8957 2.00000 124 -10.8525 2.00000 125 -10.8039 2.00000 126 -10.8024 2.00000 127 -10.7475 2.00000 128 -10.6634 2.00000 129 -10.5846 2.00000 130 -10.5719 2.00000 131 -10.4476 2.00000 132 -10.4294 2.00000 133 -10.3837 2.00000 134 -10.1800 2.00000 135 -10.1694 2.00000 136 -10.0950 2.00000 137 -10.0922 2.00000 138 -10.0542 2.00000 139 -9.9717 2.00000 140 -9.9367 2.00000 141 -9.7121 2.00000 142 -9.6784 2.00000 143 -9.5534 2.00000 144 -9.4299 2.00000 145 -9.4143 2.00000 146 -9.3590 2.00000 147 -9.3166 2.00000 148 -9.2770 2.00000 149 -9.1352 2.00000 150 -9.0437 2.00000 151 -8.9767 2.00000 152 -8.9475 2.00000 153 -8.8914 2.00000 154 -8.7002 2.00000 155 -8.4572 2.00000 156 -8.4124 2.00000 157 -8.3851 2.00000 158 -8.2932 2.00000 159 -8.2203 2.00000 160 -8.1632 2.00000 161 -7.9950 2.00000 162 -7.9869 2.00000 163 -7.9620 2.00000 164 -7.9553 2.00000 165 -7.9224 2.00000 166 -7.8428 2.00000 167 -7.7698 2.00000 168 -7.7652 2.00000 169 -7.7346 2.00000 170 -7.6466 2.00000 171 -7.6376 2.00000 172 -7.5707 2.00000 173 -7.4998 2.00000 174 -7.4866 2.00000 175 -7.4759 2.00000 176 -7.4152 2.00000 177 -7.3975 2.00000 178 -7.2888 2.00000 179 -7.2344 2.00000 180 -7.2120 2.00000 181 -7.1796 2.00000 182 -7.1649 2.00000 183 -7.1242 2.00000 184 -7.0850 2.00000 185 -7.0636 2.00000 186 -7.0474 2.00000 187 -7.0268 2.00000 188 -6.9467 2.00000 189 -6.9443 2.00000 190 -6.9000 2.00000 191 -6.8976 2.00000 192 -6.8237 2.00000 193 -6.8227 2.00000 194 -6.7269 2.00000 195 -6.7256 2.00000 196 -6.7017 2.00000 197 -6.6695 2.00000 198 -6.5446 2.00000 199 -6.4584 2.00000 200 -6.4035 2.00000 201 -6.3538 2.00000 202 -6.3155 2.00000 203 -6.2780 2.00000 204 -6.2272 2.00000 205 -6.1961 2.00000 206 -6.1527 2.00000 207 -6.1145 2.00000 208 -6.0914 2.00000 209 -6.0541 2.00000 210 -6.0522 2.00000 211 -6.0343 2.00000 212 -6.0329 2.00000 213 -6.0249 2.00000 214 -6.0033 2.00000 215 -5.9966 2.00000 216 -5.9932 2.00000 217 -5.9801 2.00000 218 -5.9581 2.00000 219 -5.9342 2.00000 220 -5.9149 2.00000 221 -5.8769 2.00000 222 -5.8713 2.00000 223 -5.8532 2.00000 224 -5.8111 2.00000 225 -5.7937 2.00000 226 -5.7778 2.00000 227 -5.7661 2.00000 228 -5.7535 2.00000 229 -5.7225 2.00000 230 -5.6975 2.00000 231 -5.6835 2.00000 232 -5.6334 2.00000 233 -5.6125 2.00000 234 -5.5084 2.00000 235 -5.4888 2.00000 236 -5.4617 2.00000 237 -5.3985 2.00000 238 -5.3421 2.00000 239 -5.2860 2.00000 240 -5.2770 2.00000 241 -5.1906 2.00000 242 -5.1807 2.00000 243 -5.1717 2.00000 244 -5.1632 2.00000 245 -5.1571 2.00000 246 -5.1192 2.00000 247 -5.1179 2.00000 248 -5.0999 2.00000 249 -5.0845 2.00000 250 -5.0549 2.00000 251 -5.0430 2.00000 252 -5.0184 2.00000 253 -5.0136 2.00000 254 -4.9670 2.00000 255 -4.9181 2.00000 256 -4.9124 2.00000 257 -4.8906 2.00000 258 -4.8806 2.00000 259 -4.8231 2.00000 260 -4.8078 2.00000 261 -4.7855 2.00000 262 -4.7553 2.00000 263 -4.7413 2.00000 264 -4.7088 2.00000 265 -4.6940 2.00000 266 -4.5756 2.00000 267 -4.4723 2.00000 268 -4.3533 2.00000 269 -3.8491 2.00000 270 -3.6842 2.00000 271 -3.6565 2.00000 272 -3.5184 2.00000 273 -3.1402 2.00000 274 -3.0889 2.00000 275 -3.0790 2.00000 276 -3.0606 2.00000 277 -3.0085 2.00000 278 -2.9397 2.00000 279 -2.9390 2.00000 280 -2.9176 2.00000 281 -0.0712 0.00000 282 -0.0384 0.00000 283 0.5464 0.00000 284 0.7205 0.00000 285 0.7483 0.00000 286 0.9014 0.00000 287 0.9291 0.00000 288 1.2201 0.00000 289 1.6054 0.00000 290 1.7069 0.00000 291 1.7204 0.00000 292 1.7696 0.00000 293 1.8634 0.00000 294 1.8905 0.00000 295 1.9707 0.00000 296 2.0748 0.00000 297 2.1153 0.00000 298 2.1457 0.00000 299 2.2228 0.00000 300 2.3466 0.00000 301 2.3741 0.00000 302 2.4169 0.00000 303 2.5092 0.00000 304 2.5494 0.00000 305 2.5853 0.00000 306 2.6372 0.00000 307 2.6865 0.00000 308 2.6873 0.00000 309 2.7674 0.00000 310 2.7906 0.00000 311 2.8285 0.00000 312 2.8893 0.00000 313 2.9117 0.00000 314 2.9871 0.00000 315 3.0306 0.00000 316 3.0659 0.00000 317 3.1572 0.00000 318 3.1689 0.00000 319 3.2142 0.00000 320 3.2174 0.00000 321 3.2368 0.00000 322 3.2616 0.00000 323 3.2662 0.00000 324 3.3508 0.00000 325 3.3808 0.00000 326 3.4142 0.00000 327 3.4473 0.00000 328 3.4670 0.00000 329 3.5283 0.00000 330 3.5687 0.00000 331 3.6003 0.00000 332 3.6395 0.00000 333 3.6720 0.00000 334 3.7184 0.00000 335 3.7326 0.00000 336 3.7482 0.00000 337 3.7705 0.00000 338 3.7865 0.00000 339 3.7986 0.00000 340 3.8086 0.00000 341 3.8633 0.00000 342 3.8841 0.00000 343 3.9039 0.00000 344 3.9181 0.00000 345 3.9630 0.00000 346 4.0317 0.00000 347 4.0497 0.00000 348 4.0592 0.00000 349 4.1013 0.00000 350 4.1102 0.00000 351 4.1555 0.00000 352 4.1652 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.093 -0.000 0.001 -0.001 -0.000 0.001 -0.001 -1.093 -1.337 -0.000 0.003 -0.002 -0.000 0.003 -0.002 -0.000 -0.000 -18.261 -0.000 0.000 -17.961 -0.000 0.000 0.001 0.003 -0.000 -18.266 0.007 -0.000 -17.966 0.007 -0.001 -0.002 0.000 0.007 -18.258 0.000 0.007 -17.959 -0.000 -0.000 -17.961 -0.000 0.000 -17.660 -0.000 0.000 0.001 0.003 -0.000 -17.966 0.007 -0.000 -17.664 0.007 -0.001 -0.002 0.000 0.007 -17.959 0.000 0.007 -17.657 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.000 -0.000 0.002 -0.000 0.000 0.002 -0.000 0.000 -0.003 -0.001 0.000 0.003 0.001 0.000 0.003 0.001 0.006 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.021 0.000 -0.048 0.022 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.197 0.000 -0.225 0.092 0.000 0.192 -0.077 0.000 0.000 -0.008 0.008 0.000 0.000 0.000 3.155 0.000 0.000 -1.143 0.000 0.000 0.057 -0.039 0.000 0.000 0.000 0.047 -0.225 0.000 2.623 0.365 0.000 -0.675 -0.293 0.000 0.000 -0.040 0.006 0.008 -0.021 0.092 0.000 0.365 3.159 0.000 -0.293 -1.129 0.000 0.000 -0.015 -0.025 -0.026 0.000 0.000 -1.143 0.000 0.000 1.141 0.000 0.000 -0.049 0.031 0.000 0.000 0.000 -0.048 0.192 0.000 -0.675 -0.293 0.000 0.736 0.223 0.000 0.000 0.031 -0.004 -0.007 0.022 -0.077 0.000 -0.293 -1.129 0.000 0.223 1.109 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.057 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.039 0.000 0.000 0.031 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.040 -0.015 0.000 0.031 0.012 0.000 0.000 0.005 -0.001 -0.001 -0.004 0.008 0.000 0.006 -0.025 0.000 -0.004 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.000 0.000 0.008 -0.026 0.000 -0.007 0.025 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130465 Edisp (eV): -9.53086 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127480.29757126767.10304************ 0.00000 -0.00000 712.00930 Hartree136478.29987136458.53134************ -0.00000 -0.00000 442.25700 E(xc) -2505.54951 -2509.41299 -2506.58660 0.00000 -0.00000 2.13904 Local ************************254821.31049 0.00000 0.00000 -1105.16786 n-local -682.94921 -691.79789 -680.65746 -0.00000 -0.00000 -2.68241 augment 154.29175 170.05468 156.04606 0.00000 0.00000 -2.60542 Kinetic 10153.87384 10374.55493 10180.06204 0.00000 0.00000 -46.43031 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.69972 -11.21108 -8.36436 -0.00000 -0.00000 0.42573 ------------------------------------------------------------------------------------- Total -5.21830 -5.86932 -3.89908 0.00000 0.00000 -0.05492 in kB -2.16930 -2.43993 -1.62088 0.00000 0.00000 -0.02283 external pressure = -2.08 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.605E+02 -.751E-11 0.133E+04 0.600E+02 -.205E-13 -.133E+04 0.595E+00 0.000E+00 -.135E+01 0.238E-02 -.621E-14 -.330E-02 -.502E+02 -.297E-12 0.872E+03 0.497E+02 -.859E-14 -.869E+03 0.502E+00 0.000E+00 -.318E+01 -.395E-03 -.398E-13 0.465E-02 0.874E+02 -.649E+02 0.671E+03 -.875E+02 0.645E+02 -.669E+03 0.120E+00 0.386E+00 -.242E+01 -.274E-03 0.381E-02 0.525E-02 0.874E+02 0.649E+02 0.671E+03 -.875E+02 -.645E+02 -.669E+03 0.120E+00 -.386E+00 -.242E+01 -.274E-03 -.381E-02 0.525E-02 -.842E+02 0.425E-12 0.773E+03 0.838E+02 0.671E-13 -.772E+03 0.339E+00 0.000E+00 -.602E+00 -.229E-02 0.638E-12 0.422E-02 -.601E+02 0.510E-12 0.135E+04 0.587E+02 -.195E-13 -.134E+04 0.131E+01 0.000E+00 -.253E+01 -.757E-03 0.722E-12 0.232E-02 -.613E+01 -.455E+02 0.135E+04 0.726E+01 0.460E+02 -.135E+04 -.103E+01 -.424E+00 -.306E+01 -.661E-03 -.318E-02 0.230E-02 -.613E+01 0.455E+02 0.135E+04 0.726E+01 -.460E+02 -.135E+04 -.103E+01 0.424E+00 -.306E+01 -.661E-03 0.318E-02 0.230E-02 -.492E+01 0.212E+02 0.231E+03 0.463E+01 -.205E+02 -.229E+03 0.285E+00 -.633E+00 -.109E+01 0.414E-04 0.596E-03 0.962E-03 -.492E+01 -.212E+02 0.231E+03 0.463E+01 0.205E+02 -.229E+03 0.285E+00 0.633E+00 -.109E+01 0.414E-04 -.596E-03 0.962E-03 -.136E+02 0.638E+01 -.130E+03 0.136E+02 -.578E+01 0.132E+03 0.268E-01 -.594E+00 -.194E+01 -.393E-04 0.297E-03 -.441E-03 -.136E+02 -.638E+01 -.130E+03 0.136E+02 0.578E+01 0.132E+03 0.268E-01 0.594E+00 -.194E+01 -.393E-04 -.297E-03 -.441E-03 0.111E+02 -.323E-12 -.152E+03 -.114E+02 0.127E-13 0.154E+03 0.274E+00 0.000E+00 -.154E+01 -.373E-03 -.339E-12 -.920E-04 0.512E+01 0.499E-12 -.136E+03 -.482E+01 0.755E-14 0.137E+03 -.296E+00 0.000E+00 -.120E+01 -.543E-04 0.112E-12 -.610E-03 -.541E+00 0.188E+02 -.152E+03 0.271E+00 -.187E+02 0.154E+03 0.252E+00 -.915E-01 -.189E+01 -.291E-03 0.638E-03 -.164E-03 -.541E+00 -.188E+02 -.152E+03 0.271E+00 0.187E+02 0.154E+03 0.252E+00 0.915E-01 -.189E+01 -.291E-03 -.638E-03 -.164E-03 0.608E+01 0.263E+02 0.793E+02 -.628E+01 -.284E+02 -.752E+02 0.207E+00 0.208E+01 -.417E+01 0.150E-02 -.403E-04 0.207E-02 0.608E+01 -.263E+02 0.793E+02 -.628E+01 0.284E+02 -.752E+02 0.207E+00 -.208E+01 -.417E+01 0.150E-02 0.403E-04 0.207E-02 -.201E+01 0.128E+02 0.108E+03 0.340E+01 -.134E+02 -.108E+03 -.138E+01 0.590E+00 -.572E+00 -.115E-02 -.119E-02 0.639E-04 -.201E+01 -.128E+02 0.108E+03 0.340E+01 0.134E+02 -.108E+03 -.138E+01 -.590E+00 -.572E+00 -.115E-02 0.119E-02 0.639E-04 0.222E+02 0.427E+02 -.859E+03 -.205E+02 -.433E+02 0.866E+03 -.172E+01 0.527E+00 -.687E+01 -.104E-04 0.335E-02 -.201E-02 0.222E+02 -.427E+02 -.859E+03 -.205E+02 0.433E+02 0.866E+03 -.172E+01 -.527E+00 -.687E+01 -.104E-04 -.335E-02 -.201E-02 -.741E+01 0.158E+02 -.846E+03 0.822E+01 -.145E+02 0.854E+03 -.849E+00 -.133E+01 -.764E+01 0.801E-03 0.174E-02 -.651E-02 -.741E+01 -.158E+02 -.846E+03 0.822E+01 0.145E+02 0.854E+03 -.849E+00 0.133E+01 -.764E+01 0.801E-03 -.174E-02 -.651E-02 0.123E+02 -.161E-11 0.865E+03 -.122E+02 0.968E-14 -.865E+03 -.166E+00 0.000E+00 0.113E+00 0.734E-03 -.111E-12 -.543E-03 -.654E+02 -.617E-12 0.287E+03 0.655E+02 -.614E-14 -.286E+03 -.153E+00 0.000E+00 -.779E+00 0.284E-02 0.610E-12 0.402E-02 -.485E+02 -.546E+02 0.622E+03 0.490E+02 0.548E+02 -.621E+03 -.334E+00 -.239E+00 -.690E+00 -.696E-03 0.922E-03 0.231E-02 -.485E+02 0.546E+02 0.622E+03 0.490E+02 -.548E+02 -.621E+03 -.334E+00 0.239E+00 -.690E+00 -.696E-03 -.922E-03 0.231E-02 0.132E+02 0.104E-11 0.100E+04 -.127E+02 -.258E-13 -.100E+04 -.616E+00 0.000E+00 0.579E+00 0.356E-03 0.111E-11 0.215E-02 0.277E+02 -.210E-11 0.110E+04 -.282E+02 -.355E-14 -.110E+04 0.552E+00 0.000E+00 0.625E+00 -.738E-03 0.960E-12 0.160E-02 0.483E+02 -.335E+02 0.110E+04 -.488E+02 0.339E+02 -.110E+04 0.518E+00 -.399E+00 0.104E+01 -.392E-03 0.820E-03 -.160E-02 0.483E+02 0.335E+02 0.110E+04 -.488E+02 -.339E+02 -.110E+04 0.518E+00 0.399E+00 0.104E+01 -.392E-03 -.820E-03 -.160E-02 -.142E+03 -.140E+03 -.143E+03 0.168E+03 0.168E+03 0.161E+03 -.260E+02 -.286E+02 -.183E+02 0.451E-03 -.550E-03 0.558E-03 -.142E+03 0.140E+03 -.143E+03 0.168E+03 -.168E+03 0.161E+03 -.260E+02 0.286E+02 -.183E+02 0.451E-03 0.550E-03 0.558E-03 -.128E+03 0.246E+03 -.296E+02 0.155E+03 -.282E+03 0.355E+02 -.271E+02 0.359E+02 -.594E+01 -.180E-03 0.107E-02 0.152E-02 -.128E+03 -.246E+03 -.296E+02 0.155E+03 0.282E+03 0.355E+02 -.271E+02 -.359E+02 -.594E+01 -.180E-03 -.107E-02 0.152E-02 0.235E+03 0.637E+02 -.131E+03 -.277E+03 -.704E+02 0.146E+03 0.425E+02 0.672E+01 -.160E+02 0.194E-02 0.540E-03 0.769E-03 0.235E+03 -.637E+02 -.131E+03 -.277E+03 0.704E+02 0.146E+03 0.425E+02 -.672E+01 -.160E+02 0.194E-02 -.540E-03 0.769E-03 -.892E+02 -.199E+03 -.860E+02 0.103E+03 0.237E+03 0.977E+02 -.141E+02 -.380E+02 -.118E+02 -.256E-03 -.326E-03 0.133E-02 -.892E+02 0.199E+03 -.860E+02 0.103E+03 -.237E+03 0.977E+02 -.141E+02 0.380E+02 -.118E+02 -.256E-03 0.326E-03 0.133E-02 -.588E+02 0.215E+03 -.620E+02 0.662E+02 -.255E+03 0.734E+02 -.749E+01 0.400E+02 -.116E+02 -.123E-02 -.139E-02 0.105E-02 -.588E+02 -.215E+03 -.620E+02 0.662E+02 0.255E+03 0.734E+02 -.749E+01 -.400E+02 -.116E+02 -.123E-02 0.139E-02 0.105E-02 0.201E+03 -.362E+02 0.115E+02 -.238E+03 0.482E+02 -.451E+01 0.373E+02 -.120E+02 -.705E+01 -.193E-02 0.243E-02 0.234E-02 0.201E+03 0.362E+02 0.115E+02 -.238E+03 -.482E+02 -.451E+01 0.373E+02 0.120E+02 -.705E+01 -.193E-02 -.243E-02 0.234E-02 0.160E+02 -.192E+02 0.611E+03 -.213E+02 0.297E+02 -.644E+03 0.531E+01 -.104E+02 0.329E+02 -.727E-04 -.663E-04 0.340E-02 0.160E+02 0.192E+02 0.611E+03 -.213E+02 -.297E+02 -.644E+03 0.531E+01 0.104E+02 0.329E+02 -.727E-04 0.663E-04 0.340E-02 -.683E+02 0.176E+02 0.653E+03 0.762E+02 -.164E+02 -.695E+03 -.790E+01 -.114E+01 0.412E+02 0.154E-02 0.126E-02 0.694E-03 -.683E+02 -.176E+02 0.653E+03 0.762E+02 0.164E+02 -.695E+03 -.790E+01 0.114E+01 0.412E+02 0.154E-02 -.126E-02 0.694E-03 0.130E+03 0.120E-11 -.168E+03 -.934E+02 -.163E-13 0.183E+03 -.363E+02 0.000E+00 -.158E+02 -.453E-02 0.262E-12 0.512E-02 -.371E+02 0.442E+02 0.628E+03 0.595E+02 -.269E+02 -.634E+03 -.225E+02 -.173E+02 0.591E+01 0.216E-02 -.426E-03 0.727E-03 -.371E+02 -.442E+02 0.628E+03 0.595E+02 0.269E+02 -.634E+03 -.225E+02 0.173E+02 0.591E+01 0.216E-02 0.426E-03 0.727E-03 -.188E+03 -.112E+03 -.223E+03 0.210E+03 0.110E+03 0.259E+03 -.223E+02 0.230E+01 -.368E+02 -.368E-03 0.241E-02 0.246E-02 -.188E+03 0.112E+03 -.223E+03 0.210E+03 -.110E+03 0.259E+03 -.223E+02 -.230E+01 -.368E+02 -.368E-03 -.241E-02 0.246E-02 -.214E+02 0.156E+03 -.305E+03 -.720E+01 -.148E+03 0.331E+03 0.286E+02 -.775E+01 -.255E+02 0.538E-02 -.120E-02 0.203E-02 -.214E+02 -.156E+03 -.305E+03 -.720E+01 0.148E+03 0.331E+03 0.286E+02 0.775E+01 -.255E+02 0.538E-02 0.120E-02 0.203E-02 0.484E+02 0.671E+02 0.540E+03 -.583E+02 -.423E+02 -.556E+03 0.994E+01 -.249E+02 0.160E+02 0.244E-04 0.195E-02 0.352E-02 0.484E+02 -.671E+02 0.540E+03 -.583E+02 0.423E+02 -.556E+03 0.994E+01 0.249E+02 0.160E+02 0.244E-04 -.195E-02 0.352E-02 0.728E+02 -.250E+03 -.645E+03 -.829E+02 0.284E+03 0.634E+03 0.102E+02 -.345E+02 0.118E+02 0.106E-02 0.117E-02 -.383E-02 0.728E+02 0.250E+03 -.645E+03 -.829E+02 -.284E+03 0.634E+03 0.102E+02 0.345E+02 0.118E+02 0.106E-02 -.117E-02 -.383E-02 0.133E+03 0.288E+03 -.749E+03 -.149E+03 -.321E+03 0.743E+03 0.160E+02 0.336E+02 0.623E+01 0.894E-03 0.187E-02 -.176E-02 0.133E+03 -.288E+03 -.749E+03 -.149E+03 0.321E+03 0.743E+03 0.160E+02 -.336E+02 0.623E+01 0.894E-03 -.187E-02 -.176E-02 -.262E+03 0.217E+02 -.653E+03 0.298E+03 -.168E+02 0.640E+03 -.362E+02 -.492E+01 0.135E+02 0.119E-02 0.520E-03 -.133E-02 -.262E+03 -.217E+02 -.653E+03 0.298E+03 0.168E+02 0.640E+03 -.362E+02 0.492E+01 0.135E+02 0.119E-02 -.520E-03 -.133E-02 0.185E+03 -.197E+03 -.723E+03 -.206E+03 0.225E+03 0.715E+03 0.209E+02 -.278E+02 0.824E+01 -.124E-02 0.271E-02 -.215E-02 0.185E+03 0.197E+03 -.723E+03 -.206E+03 -.225E+03 0.715E+03 0.209E+02 0.278E+02 0.824E+01 -.124E-02 -.271E-02 -.215E-02 0.133E+03 0.221E+03 -.661E+03 -.150E+03 -.248E+03 0.650E+03 0.170E+02 0.266E+02 0.109E+02 -.732E-03 -.926E-04 -.496E-02 0.133E+03 -.221E+03 -.661E+03 -.150E+03 0.248E+03 0.650E+03 0.170E+02 -.266E+02 0.109E+02 -.732E-03 0.926E-04 -.496E-02 -.280E+03 0.547E+02 -.749E+03 0.320E+03 -.621E+02 0.744E+03 -.401E+02 0.736E+01 0.502E+01 0.125E-02 0.194E-02 -.388E-02 -.280E+03 -.547E+02 -.749E+03 0.320E+03 0.621E+02 0.744E+03 -.401E+02 -.736E+01 0.502E+01 0.125E-02 -.194E-02 -.388E-02 0.165E+00 0.484E+02 -.125E+04 0.439E+01 -.472E+02 0.131E+04 -.457E+01 -.115E+01 -.531E+02 -.491E-03 0.180E-02 -.298E-02 0.165E+00 -.484E+02 -.125E+04 0.439E+01 0.472E+02 0.131E+04 -.457E+01 0.115E+01 -.531E+02 -.491E-03 -.180E-02 -.298E-02 0.335E+02 0.196E+02 -.125E+04 -.409E+02 -.204E+02 0.130E+04 0.738E+01 0.732E+00 -.536E+02 -.165E-02 0.245E-02 -.231E-02 0.335E+02 -.196E+02 -.125E+04 -.409E+02 0.204E+02 0.130E+04 0.738E+01 -.732E+00 -.536E+02 -.165E-02 -.245E-02 -.231E-02 -.128E+03 -.204E-11 -.595E+03 0.968E+02 -.807E-15 0.576E+03 0.313E+02 0.000E+00 0.183E+02 -.966E-03 0.261E-12 -.749E-02 0.138E+03 -.140E-13 -.260E+03 -.103E+03 -.330E-15 0.269E+03 -.357E+02 0.000E+00 -.865E+01 -.207E-02 -.107E-11 0.452E-03 -.145E+03 0.215E-11 -.570E+03 0.114E+03 -.223E-13 0.560E+03 0.306E+02 0.000E+00 0.106E+02 -.199E-02 -.103E-11 0.610E-03 -.184E+01 -.650E+02 0.901E+03 -.631E+01 0.974E+02 -.907E+03 0.818E+01 -.324E+02 0.573E+01 -.122E-02 -.779E-03 0.151E-02 -.184E+01 0.650E+02 0.901E+03 -.631E+01 -.974E+02 -.907E+03 0.818E+01 0.324E+02 0.573E+01 -.122E-02 0.779E-03 0.151E-02 0.124E+03 -.128E+03 -.570E+03 -.123E+03 0.127E+03 0.532E+03 -.869E+00 0.115E+01 0.383E+02 -.541E-03 0.709E-03 -.371E-02 0.124E+03 0.128E+03 -.570E+03 -.123E+03 -.127E+03 0.532E+03 -.869E+00 -.115E+01 0.383E+02 -.541E-03 -.709E-03 -.371E-02 0.101E+03 0.167E+03 -.542E+03 -.109E+03 -.168E+03 0.506E+03 0.763E+01 0.130E+01 0.355E+02 -.138E-03 0.196E-03 -.129E-03 0.101E+03 -.167E+03 -.542E+03 -.109E+03 0.168E+03 0.506E+03 0.763E+01 -.130E+01 0.355E+02 -.138E-03 -.196E-03 -.129E-03 0.144E+02 0.520E+01 0.864E+03 0.673E+01 0.448E+01 -.840E+03 -.211E+02 -.966E+01 -.237E+02 -.114E-02 -.117E-02 0.263E-02 0.144E+02 -.520E+01 0.864E+03 0.673E+01 -.448E+01 -.840E+03 -.211E+02 0.966E+01 -.237E+02 -.114E-02 0.117E-02 0.263E-02 0.616E+02 -.921E-12 0.276E+03 -.386E+02 0.280E-13 -.243E+03 -.229E+02 0.000E+00 -.321E+02 -.271E-02 0.768E-12 0.596E-02 -.134E+03 0.142E-11 -.945E+03 0.138E+03 -.643E-15 0.905E+03 -.396E+01 0.000E+00 0.398E+02 -.138E-01 -.101E-11 -.301E-02 0.414E+02 -.157E-12 0.879E+02 -.432E+02 -.142E-14 -.963E+02 0.179E+01 0.000E+00 0.831E+01 -.206E-03 0.426E-13 0.303E-03 0.904E+02 0.453E-12 -.907E+02 -.976E+02 0.355E-14 0.953E+02 0.715E+01 0.000E+00 -.457E+01 0.694E-04 0.573E-13 -.172E-03 0.537E+02 0.962E+01 0.149E+03 -.595E+02 -.978E+01 -.153E+03 0.578E+01 0.141E+00 0.373E+01 -.991E-05 0.260E-03 0.465E-03 0.537E+02 -.962E+01 0.149E+03 -.595E+02 0.978E+01 -.153E+03 0.578E+01 -.141E+00 0.373E+01 -.991E-05 -.260E-03 0.465E-03 -.953E+00 0.528E+02 0.305E+02 0.749E+00 -.580E+02 -.254E+02 0.193E+00 0.521E+01 -.519E+01 0.632E-04 -.287E-04 0.845E-03 -.953E+00 -.528E+02 0.305E+02 0.749E+00 0.580E+02 -.254E+02 0.193E+00 -.521E+01 -.519E+01 0.632E-04 0.287E-04 0.845E-03 -.424E+02 -.696E+01 0.730E+02 0.452E+02 0.534E+01 -.806E+02 -.280E+01 0.166E+01 0.755E+01 0.628E-04 0.134E-03 0.489E-03 -.424E+02 0.696E+01 0.730E+02 0.452E+02 -.534E+01 -.806E+02 -.280E+01 -.166E+01 0.755E+01 0.628E-04 -.134E-03 0.489E-03 0.201E+02 -.441E+02 -.180E+02 -.272E+02 0.474E+02 0.174E+02 0.706E+01 -.334E+01 0.547E+00 0.973E-04 -.560E-04 0.185E-03 0.201E+02 0.441E+02 -.180E+02 -.272E+02 -.474E+02 0.174E+02 0.706E+01 0.334E+01 0.547E+00 0.973E-04 0.560E-04 0.185E-03 -.642E+02 0.269E+02 -.659E+02 0.721E+02 -.259E+02 0.678E+02 -.781E+01 -.104E+01 -.180E+01 0.351E-03 0.538E-05 -.185E-03 -.642E+02 -.269E+02 -.659E+02 0.721E+02 0.259E+02 0.678E+02 -.781E+01 0.104E+01 -.180E+01 0.351E-03 -.538E-05 -.185E-03 -.457E+01 0.516E+02 0.526E+02 0.383E+01 -.555E+02 -.599E+02 0.776E+00 0.384E+01 0.728E+01 0.702E-04 -.175E-03 -.141E-03 -.457E+01 -.516E+02 0.526E+02 0.383E+01 0.555E+02 -.599E+02 0.776E+00 -.384E+01 0.728E+01 0.702E-04 0.175E-03 -.141E-03 0.881E+01 0.885E+02 0.976E+02 -.889E+01 -.964E+02 -.989E+02 0.944E-01 0.786E+01 0.131E+01 0.101E-05 0.314E-03 0.753E-03 0.881E+01 -.885E+02 0.976E+02 -.889E+01 0.964E+02 -.989E+02 0.944E-01 -.786E+01 0.131E+01 0.101E-05 -.314E-03 0.753E-03 -.149E+02 0.304E+01 0.139E+02 0.184E+02 -.187E+01 -.791E+01 -.346E+01 -.117E+01 -.597E+01 0.138E-04 0.105E-03 0.723E-03 -.149E+02 -.304E+01 0.139E+02 0.184E+02 0.187E+01 -.791E+01 -.346E+01 0.117E+01 -.597E+01 0.138E-04 -.105E-03 0.723E-03 -.352E+02 0.630E-12 -.219E+03 0.360E+02 -.200E-14 0.227E+03 -.784E+00 0.000E+00 -.851E+01 -.675E-04 0.189E-13 -.821E-03 -.941E+02 0.170E-12 -.562E+02 0.102E+03 -.294E-14 0.526E+02 -.776E+01 0.000E+00 0.356E+01 -.501E-03 0.740E-13 -.199E-03 0.442E+02 0.158E-12 0.530E+02 -.469E+02 0.225E-14 -.607E+02 0.276E+01 0.000E+00 0.763E+01 -.209E-03 -.763E-13 0.358E-04 -.395E+02 0.620E-12 -.180E+03 0.405E+02 -.233E-14 0.187E+03 -.956E+00 0.000E+00 -.697E+01 -.250E-03 -.172E-12 -.586E-03 0.936E+02 0.432E-12 -.115E+03 -.100E+03 -.171E-14 0.120E+03 0.669E+01 0.000E+00 -.519E+01 -.268E-03 -.178E-12 0.113E-03 -.105E+03 -.319E-13 -.536E+02 0.113E+03 0.379E-14 0.500E+02 -.768E+01 0.000E+00 0.366E+01 0.163E-03 -.135E-12 -.211E-03 -.505E+02 0.219E+02 0.967E+02 0.556E+02 -.243E+02 -.929E+02 -.506E+01 0.234E+01 -.379E+01 -.558E-04 -.161E-03 0.275E-03 -.505E+02 -.219E+02 0.967E+02 0.556E+02 0.243E+02 -.929E+02 -.506E+01 -.234E+01 -.379E+01 -.558E-04 0.161E-03 0.275E-03 0.198E+02 0.491E+02 0.193E+03 -.219E+02 -.552E+02 -.197E+03 0.209E+01 0.611E+01 0.398E+01 0.406E-04 0.353E-04 0.300E-03 0.198E+02 -.491E+02 0.193E+03 -.219E+02 0.552E+02 -.197E+03 0.209E+01 -.611E+01 0.398E+01 0.406E-04 -.353E-04 0.300E-03 0.631E+02 -.192E+02 -.166E+03 -.698E+02 0.174E+02 0.170E+03 0.669E+01 0.183E+01 -.438E+01 0.260E-03 0.402E-03 -.719E-03 0.631E+02 0.192E+02 -.166E+03 -.698E+02 -.174E+02 0.170E+03 0.669E+01 -.183E+01 -.438E+01 0.260E-03 -.402E-03 -.719E-03 -.941E+01 -.463E+02 -.162E+03 0.151E+02 0.497E+02 0.166E+03 -.574E+01 -.340E+01 -.387E+01 -.173E-03 0.258E-03 -.640E-03 -.941E+01 0.463E+02 -.162E+03 0.151E+02 -.497E+02 0.166E+03 -.574E+01 0.340E+01 -.387E+01 -.173E-03 -.258E-03 -.640E-03 0.442E+02 0.156E+02 -.189E+03 -.488E+02 -.129E+02 0.196E+03 0.454E+01 -.268E+01 -.626E+01 -.166E-03 0.127E-03 -.420E-03 0.442E+02 -.156E+02 -.189E+03 -.488E+02 0.129E+02 0.196E+03 0.454E+01 0.268E+01 -.626E+01 -.166E-03 -.127E-03 -.420E-03 -.117E+02 0.500E+02 -.134E+03 0.173E+02 -.531E+02 0.136E+03 -.561E+01 0.316E+01 -.220E+01 0.197E-03 -.169E-03 -.399E-03 -.117E+02 -.500E+02 -.134E+03 0.173E+02 0.531E+02 0.136E+03 -.561E+01 -.316E+01 -.220E+01 0.197E-03 0.169E-03 -.399E-03 0.178E+02 0.693E+02 0.167E+03 -.191E+02 -.769E+02 -.169E+03 0.128E+01 0.755E+01 0.166E+01 -.328E-04 -.220E-03 0.322E-03 0.178E+02 -.693E+02 0.167E+03 -.191E+02 0.769E+02 -.169E+03 0.128E+01 -.755E+01 0.166E+01 -.328E-04 0.220E-03 0.322E-03 0.458E+02 -.371E+02 0.198E+03 -.502E+02 0.420E+02 -.202E+03 0.441E+01 -.489E+01 0.434E+01 0.116E-03 -.515E-03 0.311E-03 0.458E+02 0.371E+02 0.198E+03 -.502E+02 -.420E+02 -.202E+03 0.441E+01 0.489E+01 0.434E+01 0.116E-03 0.515E-03 0.311E-03 -.170E+02 0.113E-12 0.146E+03 0.198E+02 -.489E-14 -.153E+03 -.278E+01 0.000E+00 0.677E+01 -.724E-04 0.132E-12 0.674E-03 0.638E+02 -.181E-12 -.206E+03 -.713E+02 -.134E-16 0.210E+03 0.750E+01 0.000E+00 -.398E+01 0.394E-03 -.187E-12 -.831E-03 0.849E+02 -.152E-12 0.523E+02 -.932E+02 0.133E-14 -.528E+02 0.823E+01 0.000E+00 0.563E+00 0.527E-03 0.119E-12 0.602E-03 -.813E+02 0.304E-12 -.209E+03 0.878E+02 0.617E-16 0.215E+03 -.642E+01 0.000E+00 -.562E+01 0.251E-03 -.839E-13 -.194E-03 ----------------------------------------------------------------------------------------------- 0.679E+02 -.240E-10 0.131E+03 0.109E-11 0.245E-12 -.512E-12 -.679E+02 0.000E+00 -.131E+03 -.158E-01 0.274E-11 0.185E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.94431 8.02780 1.56201 0.003866 0.000000 -0.009727 4.45583 8.02780 4.08650 0.000281 0.000000 -0.011767 5.58989 13.19914 4.55904 -0.004670 -0.005860 0.003689 5.58989 2.85646 4.55904 -0.004670 0.005860 0.003689 0.02504 0.00000 4.20710 0.002273 0.000000 -0.006256 3.41639 0.00000 1.34218 0.000984 0.000000 -0.000866 2.87253 4.95265 2.18153 0.005406 0.000100 -0.003459 2.87253 11.10295 2.18153 0.005406 -0.000100 -0.003459 8.87941 12.17885 3.26280 -0.013538 0.005287 -0.010051 8.87941 3.87675 3.26280 -0.013538 -0.005287 -0.010051 1.39803 12.19055 7.97761 -0.020278 0.003285 -0.006920 1.39803 3.86505 7.97761 -0.020278 -0.003285 -0.006920 8.39646 0.00000 8.23652 -0.016787 0.000000 -0.013109 3.46210 8.02780 7.97723 0.015656 0.000000 0.029477 6.16327 11.80217 8.21259 -0.006512 -0.005320 -0.003425 6.16327 4.25343 8.21259 -0.006512 0.005320 -0.003425 8.52964 13.35432 6.15720 0.002342 -0.017161 0.014303 8.52964 2.70128 6.15720 0.002342 0.017161 0.014303 3.78777 10.75287 5.94349 -0.009840 0.028019 -0.009284 3.78777 5.30273 5.94349 -0.009840 -0.028019 -0.009284 8.52512 13.28219 9.90236 0.002055 -0.021281 -0.004110 8.52512 2.77341 9.90236 0.002055 0.021281 -0.004110 3.56545 10.76186 9.81508 -0.007928 0.011327 0.069843 3.56545 5.29374 9.81508 -0.007928 -0.011327 0.069843 1.37951 8.02780 2.78707 -0.002533 0.000000 -0.007320 7.54909 8.02780 4.89769 0.000118 0.000000 0.004354 2.76788 14.11977 3.69236 0.002429 0.000594 0.002927 2.76788 1.93583 3.69236 0.002429 -0.000594 0.002927 6.45524 0.00000 1.99349 -0.006644 0.000000 0.010854 0.41462 0.00000 1.02532 -0.004298 0.000000 0.002417 5.69478 5.70811 1.17487 -0.004692 -0.000092 0.005820 5.69478 10.34749 1.17487 -0.004692 0.000092 0.005820 4.75279 11.66194 6.59880 -0.001866 0.004091 -0.001319 4.75279 4.39366 6.59880 -0.001866 -0.004091 -0.001319 9.49199 12.28091 6.44507 0.028213 -0.017413 -0.009536 9.49199 3.77469 6.44507 0.028213 0.017413 -0.009536 7.18895 13.05368 6.66170 -0.006207 0.013286 -0.003657 7.18895 3.00192 6.66170 -0.006207 -0.013286 -0.003657 9.03329 14.67980 6.61477 -0.014354 0.007729 -0.026950 9.03329 1.37580 6.61477 -0.014354 -0.007729 -0.026950 3.96570 9.35867 6.40605 -0.012841 0.009454 -0.019841 3.96570 6.69693 6.40605 -0.012841 -0.009454 -0.019841 2.37895 11.22508 6.19396 0.027382 -0.012866 0.004013 2.37895 4.83052 6.19396 0.027382 0.012866 0.004013 8.41929 13.48203 4.62899 0.006685 0.016443 0.028802 8.41929 2.57357 4.62899 0.006685 -0.016443 0.028802 4.03547 10.78133 4.46337 0.000270 -0.016950 0.024800 4.03547 5.27427 4.46337 0.000270 0.016950 0.024800 1.49682 8.02780 7.11849 -0.029129 0.000000 -0.016668 7.80391 10.49457 3.20147 -0.037762 -0.015915 0.001807 7.80391 5.56103 3.20147 -0.037762 0.015915 0.001807 2.08952 14.02930 7.10685 -0.002146 -0.009567 -0.006580 2.08952 2.02630 7.10685 -0.002146 0.009567 -0.006580 7.29946 10.13223 7.50193 0.029445 -0.013405 -0.011919 7.29946 5.92337 7.50193 0.029445 0.013405 -0.011919 0.80578 10.99570 4.00744 0.027315 -0.022190 0.040629 0.80578 5.05990 4.00744 0.027315 0.022190 0.040629 2.97149 11.99303 9.16174 -0.002472 0.004262 0.003046 2.97149 4.06257 9.16174 -0.002472 -0.004262 0.003046 7.75076 12.06820 9.43167 -0.024399 -0.000726 0.003951 7.75076 3.98740 9.43167 -0.024399 0.000726 0.003951 0.24456 13.24289 9.20614 0.021113 0.020668 -0.002892 0.24456 2.81271 9.20614 0.021113 -0.020668 -0.002892 7.77419 14.50744 9.38216 0.000440 -0.002872 -0.004790 7.77419 1.54816 9.38216 0.000440 0.002872 -0.004790 2.85045 9.56767 9.15232 0.000686 -0.008115 -0.014840 2.85045 6.48793 9.15232 0.000686 0.008115 -0.014840 5.00070 10.71199 9.41972 0.015062 -0.014231 -0.000845 5.00070 5.34361 9.41972 0.015062 0.014231 -0.000845 8.64733 13.32405 11.33627 -0.001760 0.003446 0.010984 8.64733 2.73155 11.33627 -0.001760 -0.003446 0.010984 3.36685 10.74195 11.23855 0.005393 -0.001843 -0.045821 3.36685 5.31365 11.23855 0.005393 0.001843 -0.045821 5.35523 8.02780 8.70748 -0.003974 0.000000 -0.041878 6.51686 0.00000 7.33369 -0.020027 0.000000 -0.006751 0.74470 0.00000 8.81952 0.018463 0.000000 0.023286 0.59105 2.95834 2.00714 0.014430 -0.016390 0.004408 0.59105 13.09726 2.00714 0.014430 0.016390 0.004408 5.28618 13.63138 8.72587 -0.003171 0.004218 -0.004734 5.28618 2.42422 8.72587 -0.003171 -0.004218 -0.004734 0.42166 10.38805 8.62215 0.011096 0.004941 0.001079 0.42166 5.66755 8.62215 0.011096 -0.004941 0.001079 7.29336 3.11270 2.06379 -0.000566 0.003976 0.011750 7.29336 12.94290 2.06379 -0.000566 -0.003976 0.011750 5.34142 0.00000 4.81498 0.023571 0.000000 -0.002290 0.96276 0.00000 11.40256 -0.038001 0.000000 -0.023289 1.26975 8.02780 6.17678 0.009970 0.000000 -0.016753 0.66410 8.02780 7.61913 -0.005262 0.000000 0.034297 6.95205 10.45684 2.65857 0.028018 0.000586 0.001332 6.95205 5.59876 2.65857 0.028018 -0.000586 0.001332 7.76180 9.77821 3.89689 0.011937 0.014409 -0.019433 7.76180 6.27739 3.89689 0.011937 -0.014409 -0.019433 2.39749 13.84011 6.19836 -0.001463 0.000600 0.003043 2.39749 2.21549 6.19836 -0.001463 -0.000600 0.003043 1.19779 14.44643 7.00171 0.004947 0.005799 0.004063 1.19779 1.60917 7.00171 0.004947 -0.005799 0.004063 8.25860 10.24767 7.69430 0.002018 0.007604 0.011711 8.25860 5.80793 7.69430 0.002018 -0.007604 0.011711 7.23080 9.68439 6.63817 0.004164 0.002143 0.004706 7.23080 6.37121 6.63817 0.004164 -0.002143 0.004706 0.79970 10.02230 3.85480 -0.008046 0.002037 -0.014248 0.79970 6.03330 3.85480 -0.008046 -0.002037 -0.014248 1.31675 11.14409 4.87119 -0.004933 0.019988 -0.013913 1.31675 4.91151 4.87119 -0.004933 -0.019988 -0.013913 5.46576 8.02780 9.67192 0.011001 0.000000 0.014877 6.24228 8.02780 8.31748 -0.011095 0.000000 0.005501 6.16855 0.00000 6.41761 0.015672 0.000000 -0.022253 0.89788 0.00000 9.81649 -0.016816 0.000000 0.000102 5.73830 0.00000 7.91468 0.004249 0.000000 0.027538 1.62060 0.00000 8.40714 0.006287 0.000000 -0.010935 1.35044 2.59930 2.57651 -0.015190 0.006390 -0.011755 1.35044 13.45630 2.57651 -0.015190 -0.006390 -0.011755 0.31952 2.14615 1.49550 -0.001953 0.007263 0.000222 0.31952 13.90945 1.49550 -0.001953 -0.007263 0.000222 4.50380 13.42319 9.27936 -0.007223 -0.013105 -0.000747 4.50380 2.63241 9.27936 -0.007223 0.013105 -0.000747 6.00881 14.06485 9.25262 0.006170 0.003989 0.001601 6.00881 1.99075 9.25262 0.006170 -0.003989 0.001601 9.49628 10.70217 9.38888 -0.000704 0.003325 0.006432 9.49628 5.35343 9.38888 -0.000704 -0.003325 0.006432 1.25835 9.92633 8.97037 -0.002060 -0.004577 -0.001470 1.25835 6.12927 8.97037 -0.002060 0.004577 -0.001470 7.11570 2.16522 1.83807 -0.001887 0.010873 -0.002133 7.11570 13.89038 1.83807 -0.001887 -0.010873 -0.002133 6.73170 3.70823 1.51085 -0.002725 -0.006274 -0.003212 6.73170 12.34737 1.51085 -0.002725 0.006274 -0.003212 5.69601 0.00000 3.88039 -0.010402 0.000000 0.008137 0.11808 0.00000 11.88302 -0.017021 0.000000 -0.008229 4.36801 0.00000 4.72655 -0.013855 0.000000 -0.004522 1.67527 0.00000 12.05719 0.011793 0.000000 0.027620 ----------------------------------------------------------------------------------- total drift: -0.021326 -0.000000 0.011068 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4718180590 eV energy without entropy= -680.4718180590 energy(sigma->0) = -680.47181806 d Force = 0.3533417E-03[ 0.132E-03, 0.575E-03] d Energy = 0.4177168E-03-0.644E-04 d Force = 0.9955429E+01[ 0.996E+01, 0.995E+01] d Ewald = 0.9955427E+01 0.212E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4360445E-03 (-0.1945035E-01) number of electron 560.0000003 magnetization augmentation part 34.9594941 magnetization free energy = -0.670941394082E+03 energy without entropy= -0.670941394082E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3872653E-03 (-0.4255017E-03) number of electron 560.0000003 magnetization augmentation part 34.9594047 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9672 0.9672 free energy = -0.670941781348E+03 energy without entropy= -0.670941781348E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1764264E-04 (-0.8342638E-05) number of electron 560.0000003 magnetization augmentation part 34.9594725 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5379 0.9985 2.0772 free energy = -0.670941763705E+03 energy without entropy= -0.670941763705E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4112117E-05 (-0.8470193E-05) number of electron 560.0000003 magnetization augmentation part 34.9594725 magnetization free energy = -0.670941767817E+03 energy without entropy= -0.670941767817E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0913 2 -39.8146 3 -39.5914 4 -39.5914 5 -39.9283 6 -40.5841 7 -40.4969 8 -40.4969 9 -44.2094 10 -44.2094 11 -42.4035 12 -42.4035 13 -42.3465 14 -42.3779 15 -42.3185 16 -42.3185 17 -99.0860 18 -99.0860 19 -98.7409 20 -98.7409 21 -97.1135 22 -97.1135 23 -97.2114 24 -97.2114 25 -98.1744 26 -98.3737 27 -98.1928 28 -98.1928 29 -98.1015 30 -97.5051 31 -98.1267 32 -98.1267 33 -78.2807 34 -78.2807 35 -78.5315 36 -78.5315 37 -78.5301 38 -78.5301 39 -78.7026 40 -78.7026 41 -78.2941 42 -78.2941 43 -78.4238 44 -78.4238 45 -78.9851 46 -78.9851 47 -78.2630 48 -78.2630 49 -79.4060 50 -80.3021 51 -80.3021 52 -78.9226 53 -78.9226 54 -79.0292 55 -79.0292 56 -79.9930 57 -79.9930 58 -77.0224 59 -77.0224 60 -76.8917 61 -76.8917 62 -76.8371 63 -76.8371 64 -77.0046 65 -77.0046 66 -77.1976 67 -77.1976 68 -76.9253 69 -76.9253 70 -76.1926 71 -76.1926 72 -76.2785 73 -76.2785 74 -78.5327 75 -78.6544 76 -77.9903 77 -80.2080 78 -80.2080 79 -78.1576 80 -78.1576 81 -78.5346 82 -78.5346 83 -80.3580 84 -80.3580 85 -79.5793 86 -77.9435 87 -43.4640 88 -43.2346 89 -43.3103 90 -43.3103 91 -43.5341 92 -43.5341 93 -42.7862 94 -42.7862 95 -42.4259 96 -42.4259 97 -42.4367 98 -42.4367 99 -42.9125 100 -42.9125 101 -43.6404 102 -43.6404 103 -42.6439 104 -42.6439 105 -42.3575 106 -42.4897 107 -42.3700 108 -40.8679 109 -42.5912 110 -42.2815 111 -43.2150 112 -43.2150 113 -43.3974 114 -43.3974 115 -41.7517 116 -41.7517 117 -41.4501 118 -41.4501 119 -42.1541 120 -42.1541 121 -41.3596 122 -41.3596 123 -43.6770 124 -43.6770 125 -43.7821 126 -43.7821 127 -42.9158 128 -41.7349 129 -43.4544 130 -42.0276 E-fermi : -2.6630 XC(G=0): -3.8839 alpha+bet : -3.0568 Fermi energy: -2.6630154739 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7921 2.00000 2 -33.2991 2.00000 3 -33.2192 2.00000 4 -33.2191 2.00000 5 -32.6442 2.00000 6 -32.5423 2.00000 7 -32.3341 2.00000 8 -32.3336 2.00000 9 -27.5175 2.00000 10 -27.5104 2.00000 11 -27.1035 2.00000 12 -27.0956 2.00000 13 -25.5710 2.00000 14 -25.5647 2.00000 15 -25.4604 2.00000 16 -25.4548 2.00000 17 -24.9934 2.00000 18 -24.9915 2.00000 19 -24.7878 2.00000 20 -24.7849 2.00000 21 -24.7520 2.00000 22 -24.7502 2.00000 23 -24.5112 2.00000 24 -24.5095 2.00000 25 -24.2521 2.00000 26 -24.1274 2.00000 27 -23.7490 2.00000 28 -23.7188 2.00000 29 -23.7056 2.00000 30 -23.6902 2.00000 31 -23.4131 2.00000 32 -23.3598 2.00000 33 -23.3460 2.00000 34 -23.3151 2.00000 35 -23.3130 2.00000 36 -23.2579 2.00000 37 -23.2078 2.00000 38 -23.1929 2.00000 39 -23.0954 2.00000 40 -23.0887 2.00000 41 -23.0289 2.00000 42 -22.9688 2.00000 43 -22.9092 2.00000 44 -22.8941 2.00000 45 -22.8545 2.00000 46 -22.7736 2.00000 47 -22.7713 2.00000 48 -22.7537 2.00000 49 -22.7529 2.00000 50 -22.4129 2.00000 51 -21.4965 2.00000 52 -21.4852 2.00000 53 -21.4167 2.00000 54 -21.4108 2.00000 55 -21.3634 2.00000 56 -21.3490 2.00000 57 -21.3336 2.00000 58 -21.3122 2.00000 59 -21.2748 2.00000 60 -21.2643 2.00000 61 -21.2473 2.00000 62 -21.2337 2.00000 63 -18.0053 2.00000 64 -17.8949 2.00000 65 -17.8259 2.00000 66 -17.7797 2.00000 67 -17.7626 2.00000 68 -17.6759 2.00000 69 -17.6605 2.00000 70 -17.3078 2.00000 71 -17.2326 2.00000 72 -17.1754 2.00000 73 -17.1420 2.00000 74 -16.8275 2.00000 75 -16.7820 2.00000 76 -16.7623 2.00000 77 -16.7361 2.00000 78 -16.7213 2.00000 79 -16.7128 2.00000 80 -16.6487 2.00000 81 -16.6470 2.00000 82 -16.5373 2.00000 83 -16.1708 2.00000 84 -16.1603 2.00000 85 -16.0777 2.00000 86 -16.0719 2.00000 87 -16.0430 2.00000 88 -16.0240 2.00000 89 -15.8960 2.00000 90 -15.8785 2.00000 91 -15.8569 2.00000 92 -15.8493 2.00000 93 -15.8375 2.00000 94 -15.8322 2.00000 95 -13.4809 2.00000 96 -13.3253 2.00000 97 -13.1959 2.00000 98 -13.1152 2.00000 99 -13.0021 2.00000 100 -12.8293 2.00000 101 -12.6480 2.00000 102 -12.5497 2.00000 103 -12.4025 2.00000 104 -12.3532 2.00000 105 -12.2310 2.00000 106 -12.2181 2.00000 107 -12.1869 2.00000 108 -12.0441 2.00000 109 -11.8492 2.00000 110 -11.8381 2.00000 111 -11.7351 2.00000 112 -11.6715 2.00000 113 -11.6621 2.00000 114 -11.6038 2.00000 115 -11.5454 2.00000 116 -11.3570 2.00000 117 -11.3187 2.00000 118 -11.1704 2.00000 119 -11.0957 2.00000 120 -11.0275 2.00000 121 -10.9677 2.00000 122 -10.9567 2.00000 123 -10.8938 2.00000 124 -10.8506 2.00000 125 -10.7615 2.00000 126 -10.7550 2.00000 127 -10.7054 2.00000 128 -10.6619 2.00000 129 -10.5971 2.00000 130 -10.5894 2.00000 131 -10.5025 2.00000 132 -10.4141 2.00000 133 -10.4137 2.00000 134 -10.2165 2.00000 135 -10.1737 2.00000 136 -10.1005 2.00000 137 -10.0856 2.00000 138 -10.0513 2.00000 139 -9.9586 2.00000 140 -9.9400 2.00000 141 -9.6924 2.00000 142 -9.6555 2.00000 143 -9.5438 2.00000 144 -9.4264 2.00000 145 -9.3745 2.00000 146 -9.3726 2.00000 147 -9.3541 2.00000 148 -9.2845 2.00000 149 -9.2429 2.00000 150 -8.9890 2.00000 151 -8.9730 2.00000 152 -8.9089 2.00000 153 -8.8944 2.00000 154 -8.7240 2.00000 155 -8.4135 2.00000 156 -8.3674 2.00000 157 -8.3563 2.00000 158 -8.3204 2.00000 159 -8.2276 2.00000 160 -8.1680 2.00000 161 -8.0511 2.00000 162 -8.0091 2.00000 163 -7.9727 2.00000 164 -7.9016 2.00000 165 -7.8945 2.00000 166 -7.8432 2.00000 167 -7.8053 2.00000 168 -7.7741 2.00000 169 -7.7424 2.00000 170 -7.6640 2.00000 171 -7.6611 2.00000 172 -7.5840 2.00000 173 -7.5075 2.00000 174 -7.4555 2.00000 175 -7.4473 2.00000 176 -7.3382 2.00000 177 -7.3342 2.00000 178 -7.2947 2.00000 179 -7.2923 2.00000 180 -7.2478 2.00000 181 -7.2259 2.00000 182 -7.2029 2.00000 183 -7.1755 2.00000 184 -7.1109 2.00000 185 -7.0800 2.00000 186 -7.0697 2.00000 187 -7.0042 2.00000 188 -6.9854 2.00000 189 -6.9334 2.00000 190 -6.9122 2.00000 191 -6.9100 2.00000 192 -6.8410 2.00000 193 -6.7645 2.00000 194 -6.7157 2.00000 195 -6.7037 2.00000 196 -6.6531 2.00000 197 -6.6186 2.00000 198 -6.5472 2.00000 199 -6.4489 2.00000 200 -6.4315 2.00000 201 -6.4310 2.00000 202 -6.3468 2.00000 203 -6.2431 2.00000 204 -6.2272 2.00000 205 -6.2043 2.00000 206 -6.1323 2.00000 207 -6.1194 2.00000 208 -6.0907 2.00000 209 -6.0815 2.00000 210 -6.0675 2.00000 211 -6.0559 2.00000 212 -6.0252 2.00000 213 -6.0238 2.00000 214 -6.0145 2.00000 215 -6.0121 2.00000 216 -5.9745 2.00000 217 -5.9483 2.00000 218 -5.9384 2.00000 219 -5.9193 2.00000 220 -5.8878 2.00000 221 -5.8848 2.00000 222 -5.8823 2.00000 223 -5.8285 2.00000 224 -5.8104 2.00000 225 -5.7841 2.00000 226 -5.7800 2.00000 227 -5.7595 2.00000 228 -5.7392 2.00000 229 -5.7054 2.00000 230 -5.6882 2.00000 231 -5.6615 2.00000 232 -5.6416 2.00000 233 -5.6333 2.00000 234 -5.5477 2.00000 235 -5.5193 2.00000 236 -5.4656 2.00000 237 -5.4133 2.00000 238 -5.3216 2.00000 239 -5.2928 2.00000 240 -5.2642 2.00000 241 -5.2134 2.00000 242 -5.1856 2.00000 243 -5.1625 2.00000 244 -5.1462 2.00000 245 -5.1361 2.00000 246 -5.1029 2.00000 247 -5.0974 2.00000 248 -5.0878 2.00000 249 -5.0625 2.00000 250 -5.0458 2.00000 251 -5.0218 2.00000 252 -5.0146 2.00000 253 -4.9963 2.00000 254 -4.9944 2.00000 255 -4.9708 2.00000 256 -4.9261 2.00000 257 -4.8828 2.00000 258 -4.8307 2.00000 259 -4.8153 2.00000 260 -4.7949 2.00000 261 -4.7916 2.00000 262 -4.7428 2.00000 263 -4.7369 2.00000 264 -4.7073 2.00000 265 -4.6852 2.00000 266 -4.5784 2.00000 267 -4.4729 2.00000 268 -4.3499 2.00000 269 -3.8999 2.00000 270 -3.7281 2.00000 271 -3.6136 2.00000 272 -3.4748 2.00000 273 -3.1399 2.00000 274 -3.0853 2.00000 275 -3.0850 2.00000 276 -3.0572 2.00000 277 -3.0331 2.00000 278 -2.9529 2.00000 279 -2.9236 2.00000 280 -2.9060 2.00000 281 -0.5625 0.00000 282 0.2200 0.00000 283 0.2583 0.00000 284 0.6952 0.00000 285 1.1215 0.00000 286 1.1781 0.00000 287 1.1998 0.00000 288 1.3615 0.00000 289 1.4614 0.00000 290 1.5481 0.00000 291 1.7256 0.00000 292 1.7533 0.00000 293 1.8187 0.00000 294 1.8531 0.00000 295 1.9757 0.00000 296 2.0397 0.00000 297 2.0852 0.00000 298 2.1796 0.00000 299 2.2341 0.00000 300 2.2526 0.00000 301 2.3483 0.00000 302 2.3808 0.00000 303 2.4360 0.00000 304 2.4694 0.00000 305 2.5726 0.00000 306 2.6338 0.00000 307 2.6900 0.00000 308 2.7781 0.00000 309 2.7893 0.00000 310 2.7998 0.00000 311 2.8503 0.00000 312 2.8605 0.00000 313 2.8965 0.00000 314 2.9639 0.00000 315 3.0454 0.00000 316 3.0481 0.00000 317 3.1379 0.00000 318 3.1638 0.00000 319 3.1729 0.00000 320 3.1916 0.00000 321 3.2844 0.00000 322 3.2868 0.00000 323 3.3384 0.00000 324 3.3770 0.00000 325 3.4167 0.00000 326 3.4233 0.00000 327 3.4994 0.00000 328 3.5012 0.00000 329 3.5485 0.00000 330 3.5533 0.00000 331 3.6058 0.00000 332 3.6655 0.00000 333 3.6695 0.00000 334 3.7162 0.00000 335 3.7213 0.00000 336 3.7487 0.00000 337 3.7790 0.00000 338 3.8185 0.00000 339 3.8693 0.00000 340 3.8876 0.00000 341 3.9300 0.00000 342 3.9308 0.00000 343 3.9830 0.00000 344 4.0114 0.00000 345 4.0137 0.00000 346 4.0394 0.00000 347 4.0561 0.00000 348 4.0847 0.00000 349 4.1129 0.00000 350 4.1271 0.00000 351 4.1718 0.00000 352 4.1741 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7921 2.00000 2 -33.2991 2.00000 3 -33.2192 2.00000 4 -33.2191 2.00000 5 -32.6442 2.00000 6 -32.5423 2.00000 7 -32.3341 2.00000 8 -32.3336 2.00000 9 -27.5174 2.00000 10 -27.5103 2.00000 11 -27.1037 2.00000 12 -27.0958 2.00000 13 -25.5703 2.00000 14 -25.5639 2.00000 15 -25.4612 2.00000 16 -25.4555 2.00000 17 -24.9935 2.00000 18 -24.9916 2.00000 19 -24.7878 2.00000 20 -24.7849 2.00000 21 -24.7520 2.00000 22 -24.7502 2.00000 23 -24.5109 2.00000 24 -24.5091 2.00000 25 -24.2521 2.00000 26 -24.1274 2.00000 27 -23.7482 2.00000 28 -23.7180 2.00000 29 -23.7080 2.00000 30 -23.6923 2.00000 31 -23.4126 2.00000 32 -23.3587 2.00000 33 -23.3437 2.00000 34 -23.3156 2.00000 35 -23.3120 2.00000 36 -23.2576 2.00000 37 -23.2079 2.00000 38 -23.1932 2.00000 39 -23.0930 2.00000 40 -23.0875 2.00000 41 -23.0288 2.00000 42 -22.9699 2.00000 43 -22.9118 2.00000 44 -22.8959 2.00000 45 -22.8544 2.00000 46 -22.7734 2.00000 47 -22.7710 2.00000 48 -22.7541 2.00000 49 -22.7536 2.00000 50 -22.4129 2.00000 51 -21.4934 2.00000 52 -21.4824 2.00000 53 -21.4051 2.00000 54 -21.4022 2.00000 55 -21.3681 2.00000 56 -21.3507 2.00000 57 -21.3419 2.00000 58 -21.3201 2.00000 59 -21.2765 2.00000 60 -21.2663 2.00000 61 -21.2473 2.00000 62 -21.2336 2.00000 63 -18.0086 2.00000 64 -17.8949 2.00000 65 -17.8261 2.00000 66 -17.7729 2.00000 67 -17.7631 2.00000 68 -17.6854 2.00000 69 -17.6682 2.00000 70 -17.3073 2.00000 71 -17.2322 2.00000 72 -17.1451 2.00000 73 -17.1395 2.00000 74 -16.8274 2.00000 75 -16.7817 2.00000 76 -16.7623 2.00000 77 -16.7354 2.00000 78 -16.7215 2.00000 79 -16.7144 2.00000 80 -16.6475 2.00000 81 -16.6464 2.00000 82 -16.5579 2.00000 83 -16.1698 2.00000 84 -16.1609 2.00000 85 -16.0779 2.00000 86 -16.0734 2.00000 87 -16.0436 2.00000 88 -16.0239 2.00000 89 -15.8953 2.00000 90 -15.8789 2.00000 91 -15.8568 2.00000 92 -15.8475 2.00000 93 -15.8382 2.00000 94 -15.8323 2.00000 95 -13.4322 2.00000 96 -13.2742 2.00000 97 -13.1877 2.00000 98 -13.1221 2.00000 99 -13.0588 2.00000 100 -12.9111 2.00000 101 -12.6445 2.00000 102 -12.5495 2.00000 103 -12.3992 2.00000 104 -12.3511 2.00000 105 -12.2329 2.00000 106 -12.2178 2.00000 107 -12.1871 2.00000 108 -12.0414 2.00000 109 -11.8739 2.00000 110 -11.8688 2.00000 111 -11.7532 2.00000 112 -11.6614 2.00000 113 -11.6279 2.00000 114 -11.5318 2.00000 115 -11.5294 2.00000 116 -11.3495 2.00000 117 -11.3262 2.00000 118 -11.1956 2.00000 119 -11.1061 2.00000 120 -11.0667 2.00000 121 -10.9365 2.00000 122 -10.9061 2.00000 123 -10.8964 2.00000 124 -10.8528 2.00000 125 -10.8045 2.00000 126 -10.8026 2.00000 127 -10.7479 2.00000 128 -10.6634 2.00000 129 -10.5842 2.00000 130 -10.5722 2.00000 131 -10.4484 2.00000 132 -10.4291 2.00000 133 -10.3840 2.00000 134 -10.1795 2.00000 135 -10.1689 2.00000 136 -10.0952 2.00000 137 -10.0919 2.00000 138 -10.0541 2.00000 139 -9.9716 2.00000 140 -9.9355 2.00000 141 -9.7123 2.00000 142 -9.6786 2.00000 143 -9.5535 2.00000 144 -9.4296 2.00000 145 -9.4151 2.00000 146 -9.3587 2.00000 147 -9.3172 2.00000 148 -9.2771 2.00000 149 -9.1359 2.00000 150 -9.0444 2.00000 151 -8.9775 2.00000 152 -8.9488 2.00000 153 -8.8921 2.00000 154 -8.6981 2.00000 155 -8.4565 2.00000 156 -8.4118 2.00000 157 -8.3841 2.00000 158 -8.2941 2.00000 159 -8.2209 2.00000 160 -8.1641 2.00000 161 -7.9954 2.00000 162 -7.9873 2.00000 163 -7.9621 2.00000 164 -7.9554 2.00000 165 -7.9229 2.00000 166 -7.8437 2.00000 167 -7.7706 2.00000 168 -7.7658 2.00000 169 -7.7355 2.00000 170 -7.6472 2.00000 171 -7.6382 2.00000 172 -7.5715 2.00000 173 -7.5007 2.00000 174 -7.4874 2.00000 175 -7.4767 2.00000 176 -7.4163 2.00000 177 -7.3988 2.00000 178 -7.2897 2.00000 179 -7.2354 2.00000 180 -7.2126 2.00000 181 -7.1801 2.00000 182 -7.1650 2.00000 183 -7.1247 2.00000 184 -7.0850 2.00000 185 -7.0642 2.00000 186 -7.0485 2.00000 187 -7.0275 2.00000 188 -6.9466 2.00000 189 -6.9446 2.00000 190 -6.9015 2.00000 191 -6.8987 2.00000 192 -6.8238 2.00000 193 -6.8231 2.00000 194 -6.7271 2.00000 195 -6.7257 2.00000 196 -6.7015 2.00000 197 -6.6698 2.00000 198 -6.5440 2.00000 199 -6.4584 2.00000 200 -6.4036 2.00000 201 -6.3537 2.00000 202 -6.3143 2.00000 203 -6.2777 2.00000 204 -6.2268 2.00000 205 -6.1955 2.00000 206 -6.1526 2.00000 207 -6.1145 2.00000 208 -6.0899 2.00000 209 -6.0532 2.00000 210 -6.0524 2.00000 211 -6.0336 2.00000 212 -6.0324 2.00000 213 -6.0244 2.00000 214 -6.0026 2.00000 215 -5.9967 2.00000 216 -5.9931 2.00000 217 -5.9806 2.00000 218 -5.9567 2.00000 219 -5.9333 2.00000 220 -5.9148 2.00000 221 -5.8768 2.00000 222 -5.8713 2.00000 223 -5.8528 2.00000 224 -5.8097 2.00000 225 -5.7932 2.00000 226 -5.7784 2.00000 227 -5.7648 2.00000 228 -5.7519 2.00000 229 -5.7213 2.00000 230 -5.6976 2.00000 231 -5.6835 2.00000 232 -5.6333 2.00000 233 -5.6116 2.00000 234 -5.5096 2.00000 235 -5.4892 2.00000 236 -5.4615 2.00000 237 -5.3987 2.00000 238 -5.3426 2.00000 239 -5.2868 2.00000 240 -5.2778 2.00000 241 -5.1922 2.00000 242 -5.1828 2.00000 243 -5.1724 2.00000 244 -5.1642 2.00000 245 -5.1573 2.00000 246 -5.1194 2.00000 247 -5.1184 2.00000 248 -5.0999 2.00000 249 -5.0853 2.00000 250 -5.0558 2.00000 251 -5.0440 2.00000 252 -5.0199 2.00000 253 -5.0150 2.00000 254 -4.9680 2.00000 255 -4.9188 2.00000 256 -4.9139 2.00000 257 -4.8895 2.00000 258 -4.8806 2.00000 259 -4.8237 2.00000 260 -4.8069 2.00000 261 -4.7848 2.00000 262 -4.7561 2.00000 263 -4.7406 2.00000 264 -4.7076 2.00000 265 -4.6941 2.00000 266 -4.5751 2.00000 267 -4.4721 2.00000 268 -4.3525 2.00000 269 -3.8484 2.00000 270 -3.6834 2.00000 271 -3.6580 2.00000 272 -3.5196 2.00000 273 -3.1430 2.00000 274 -3.0910 2.00000 275 -3.0814 2.00000 276 -3.0632 2.00000 277 -3.0096 2.00000 278 -2.9403 2.00000 279 -2.9396 2.00000 280 -2.9182 2.00000 281 -0.0707 0.00000 282 -0.0379 0.00000 283 0.5467 0.00000 284 0.7206 0.00000 285 0.7490 0.00000 286 0.9022 0.00000 287 0.9298 0.00000 288 1.2196 0.00000 289 1.6061 0.00000 290 1.7073 0.00000 291 1.7213 0.00000 292 1.7695 0.00000 293 1.8638 0.00000 294 1.8908 0.00000 295 1.9720 0.00000 296 2.0751 0.00000 297 2.1152 0.00000 298 2.1462 0.00000 299 2.2225 0.00000 300 2.3469 0.00000 301 2.3744 0.00000 302 2.4180 0.00000 303 2.5100 0.00000 304 2.5496 0.00000 305 2.5865 0.00000 306 2.6371 0.00000 307 2.6868 0.00000 308 2.6882 0.00000 309 2.7683 0.00000 310 2.7923 0.00000 311 2.8291 0.00000 312 2.8904 0.00000 313 2.9125 0.00000 314 2.9901 0.00000 315 3.0315 0.00000 316 3.0706 0.00000 317 3.1590 0.00000 318 3.1697 0.00000 319 3.2155 0.00000 320 3.2195 0.00000 321 3.2371 0.00000 322 3.2621 0.00000 323 3.2679 0.00000 324 3.3528 0.00000 325 3.3832 0.00000 326 3.4157 0.00000 327 3.4470 0.00000 328 3.4675 0.00000 329 3.5283 0.00000 330 3.5714 0.00000 331 3.6012 0.00000 332 3.6412 0.00000 333 3.6716 0.00000 334 3.7202 0.00000 335 3.7378 0.00000 336 3.7494 0.00000 337 3.7705 0.00000 338 3.7899 0.00000 339 3.7998 0.00000 340 3.8094 0.00000 341 3.8649 0.00000 342 3.8899 0.00000 343 3.9053 0.00000 344 3.9205 0.00000 345 3.9646 0.00000 346 4.0395 0.00000 347 4.0502 0.00000 348 4.0665 0.00000 349 4.1038 0.00000 350 4.1110 0.00000 351 4.1562 0.00000 352 4.1669 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.093 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.093 -1.337 0.000 0.003 -0.002 0.000 0.003 -0.002 0.000 0.000 -18.260 -0.000 -0.000 -17.961 -0.000 -0.000 0.001 0.003 -0.000 -18.265 0.007 -0.000 -17.966 0.007 -0.001 -0.002 -0.000 0.007 -18.258 -0.000 0.007 -17.958 0.000 0.000 -17.961 -0.000 -0.000 -17.659 -0.000 -0.000 0.001 0.003 -0.000 -17.966 0.007 -0.000 -17.664 0.007 -0.001 -0.002 -0.000 0.007 -17.958 -0.000 0.007 -17.657 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.000 -0.000 0.002 0.000 -0.000 0.002 0.000 -0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.006 0.001 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.021 0.000 -0.048 0.022 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.197 0.000 -0.225 0.092 0.000 0.191 -0.077 0.000 0.000 -0.008 0.008 0.000 0.000 0.000 3.155 0.000 0.000 -1.143 0.000 0.000 0.057 -0.039 0.000 0.000 0.000 0.047 -0.225 0.000 2.622 0.365 0.000 -0.674 -0.293 0.000 0.000 -0.040 0.006 0.008 -0.021 0.092 0.000 0.365 3.159 0.000 -0.293 -1.129 0.000 0.000 -0.015 -0.025 -0.026 0.000 0.000 -1.143 0.000 0.000 1.141 0.000 0.000 -0.049 0.031 0.000 0.000 0.000 -0.048 0.191 0.000 -0.674 -0.293 0.000 0.735 0.224 0.000 0.000 0.031 -0.004 -0.007 0.022 -0.077 0.000 -0.293 -1.129 0.000 0.224 1.110 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.057 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.039 0.000 0.000 0.031 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.040 -0.015 0.000 0.031 0.012 0.000 0.000 0.005 -0.001 -0.001 -0.004 0.008 0.000 0.006 -0.025 0.000 -0.004 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.000 0.000 0.008 -0.026 0.000 -0.007 0.025 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130473 Edisp (eV): -9.53071 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127475.41040126764.23107************ 0.00000 -0.00000 711.74760 Hartree136474.22769136456.05502************ -0.00000 -0.00000 442.08084 E(xc) -2505.56173 -2509.42362 -2506.59643 0.00000 0.00000 2.13834 Local ************************254814.18943 -0.00000 -0.00000 -1104.69981 n-local -682.98549 -691.82308 -680.67960 0.00000 0.00000 -2.69989 augment 154.30093 170.06276 156.04859 0.00000 0.00000 -2.60627 Kinetic 10153.98548 10374.64130 10180.05823 0.00000 -0.00000 -46.40573 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.70049 -11.20996 -8.36427 -0.00000 -0.00000 0.42537 ------------------------------------------------------------------------------------- Total -5.22884 -5.83110 -3.75292 0.00000 0.00000 -0.01955 in kB -2.17368 -2.42405 -1.56012 0.00000 0.00000 -0.00813 external pressure = -2.05 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.605E+02 -.702E-11 0.133E+04 0.600E+02 0.152E-13 -.133E+04 0.595E+00 0.000E+00 -.135E+01 0.262E-02 -.180E-11 -.381E-02 -.502E+02 0.126E-11 0.872E+03 0.497E+02 0.418E-13 -.869E+03 0.503E+00 0.000E+00 -.318E+01 -.586E-03 0.640E-12 -.349E-03 0.873E+02 -.649E+02 0.671E+03 -.875E+02 0.644E+02 -.668E+03 0.122E+00 0.388E+00 -.242E+01 0.848E-04 0.299E-02 0.105E-02 0.873E+02 0.649E+02 0.671E+03 -.875E+02 -.644E+02 -.668E+03 0.122E+00 -.388E+00 -.242E+01 0.848E-04 -.299E-02 0.105E-02 -.841E+02 -.340E-12 0.773E+03 0.837E+02 0.209E-13 -.772E+03 0.338E+00 0.000E+00 -.602E+00 -.677E-03 -.621E-12 0.125E-02 -.601E+02 0.283E-13 0.135E+04 0.588E+02 0.893E-15 -.134E+04 0.131E+01 0.000E+00 -.253E+01 -.820E-03 0.359E-12 0.704E-03 -.617E+01 -.454E+02 0.135E+04 0.731E+01 0.459E+02 -.135E+04 -.104E+01 -.426E+00 -.306E+01 -.164E-02 -.272E-02 0.748E-03 -.617E+01 0.454E+02 0.135E+04 0.731E+01 -.459E+02 -.135E+04 -.104E+01 0.426E+00 -.306E+01 -.164E-02 0.272E-02 0.748E-03 -.489E+01 0.212E+02 0.231E+03 0.460E+01 -.205E+02 -.229E+03 0.284E+00 -.636E+00 -.109E+01 0.205E-03 0.275E-03 0.212E-03 -.489E+01 -.212E+02 0.231E+03 0.460E+01 0.205E+02 -.229E+03 0.284E+00 0.636E+00 -.109E+01 0.205E-03 -.275E-03 0.212E-03 -.136E+02 0.638E+01 -.130E+03 0.136E+02 -.578E+01 0.132E+03 0.298E-01 -.596E+00 -.194E+01 -.383E-03 0.511E-03 -.247E-03 -.136E+02 -.638E+01 -.130E+03 0.136E+02 0.578E+01 0.132E+03 0.298E-01 0.596E+00 -.194E+01 -.383E-03 -.511E-03 -.247E-03 0.111E+02 -.858E-12 -.152E+03 -.114E+02 -.749E-14 0.154E+03 0.277E+00 0.000E+00 -.155E+01 -.149E-03 0.271E-12 0.389E-03 0.514E+01 0.761E-12 -.136E+03 -.483E+01 -.707E-14 0.137E+03 -.301E+00 0.000E+00 -.121E+01 -.188E-04 0.748E-13 0.691E-03 -.547E+00 0.189E+02 -.152E+03 0.274E+00 -.188E+02 0.154E+03 0.252E+00 -.957E-01 -.189E+01 -.186E-03 0.466E-03 0.817E-03 -.547E+00 -.189E+02 -.152E+03 0.274E+00 0.188E+02 0.154E+03 0.252E+00 0.957E-01 -.189E+01 -.186E-03 -.466E-03 0.817E-03 0.607E+01 0.264E+02 0.791E+02 -.626E+01 -.285E+02 -.750E+02 0.216E+00 0.208E+01 -.417E+01 0.353E-02 -.220E-02 0.172E-02 0.607E+01 -.264E+02 0.791E+02 -.626E+01 0.285E+02 -.750E+02 0.216E+00 -.208E+01 -.417E+01 0.353E-02 0.220E-02 0.172E-02 -.201E+01 0.128E+02 0.108E+03 0.340E+01 -.134E+02 -.108E+03 -.137E+01 0.594E+00 -.573E+00 -.295E-02 0.997E-03 -.319E-02 -.201E+01 -.128E+02 0.108E+03 0.340E+01 0.134E+02 -.108E+03 -.137E+01 -.594E+00 -.573E+00 -.295E-02 -.997E-03 -.319E-02 0.222E+02 0.428E+02 -.859E+03 -.205E+02 -.433E+02 0.866E+03 -.171E+01 0.535E+00 -.687E+01 0.112E-02 0.272E-02 0.407E-03 0.222E+02 -.428E+02 -.859E+03 -.205E+02 0.433E+02 0.866E+03 -.171E+01 -.535E+00 -.687E+01 0.112E-02 -.272E-02 0.407E-03 -.753E+01 0.159E+02 -.846E+03 0.833E+01 -.145E+02 0.854E+03 -.835E+00 -.134E+01 -.769E+01 0.175E-02 0.229E-02 -.169E-02 -.753E+01 -.159E+02 -.846E+03 0.833E+01 0.145E+02 0.854E+03 -.835E+00 0.134E+01 -.769E+01 0.175E-02 -.229E-02 -.169E-02 0.123E+02 -.395E-11 0.865E+03 -.121E+02 0.638E-14 -.865E+03 -.167E+00 0.000E+00 0.118E+00 -.422E-03 0.198E-12 -.303E-02 -.653E+02 -.206E-11 0.287E+03 0.655E+02 -.769E-14 -.286E+03 -.155E+00 0.000E+00 -.777E+00 0.394E-02 0.921E-13 0.164E-02 -.486E+02 -.546E+02 0.622E+03 0.490E+02 0.548E+02 -.621E+03 -.332E+00 -.238E+00 -.689E+00 -.164E-02 0.370E-03 0.864E-03 -.486E+02 0.546E+02 0.622E+03 0.490E+02 -.548E+02 -.621E+03 -.332E+00 0.238E+00 -.689E+00 -.164E-02 -.370E-03 0.864E-03 0.133E+02 -.640E-12 0.100E+04 -.127E+02 -.240E-13 -.100E+04 -.618E+00 0.000E+00 0.580E+00 0.351E-03 -.827E-12 0.124E-02 0.277E+02 0.802E-12 0.110E+04 -.282E+02 -.258E-13 -.110E+04 0.554E+00 0.000E+00 0.624E+00 -.874E-03 -.122E-11 0.102E-02 0.483E+02 -.335E+02 0.110E+04 -.488E+02 0.338E+02 -.110E+04 0.518E+00 -.403E+00 0.104E+01 0.110E-03 0.907E-03 -.194E-02 0.483E+02 0.335E+02 0.110E+04 -.488E+02 -.338E+02 -.110E+04 0.518E+00 0.403E+00 0.104E+01 0.110E-03 -.907E-03 -.194E-02 -.143E+03 -.140E+03 -.143E+03 0.169E+03 0.168E+03 0.161E+03 -.260E+02 -.286E+02 -.183E+02 -.312E-02 -.284E-02 -.230E-02 -.143E+03 0.140E+03 -.143E+03 0.169E+03 -.168E+03 0.161E+03 -.260E+02 0.286E+02 -.183E+02 -.312E-02 0.284E-02 -.230E-02 -.128E+03 0.246E+03 -.296E+02 0.155E+03 -.282E+03 0.355E+02 -.271E+02 0.359E+02 -.592E+01 0.421E-02 -.238E-02 0.157E-03 -.128E+03 -.246E+03 -.296E+02 0.155E+03 0.282E+03 0.355E+02 -.271E+02 -.359E+02 -.592E+01 0.421E-02 0.238E-02 0.157E-03 0.235E+03 0.638E+02 -.131E+03 -.277E+03 -.705E+02 0.146E+03 0.425E+02 0.672E+01 -.160E+02 0.357E-02 0.149E-02 -.805E-03 0.235E+03 -.638E+02 -.131E+03 -.277E+03 0.705E+02 0.146E+03 0.425E+02 -.672E+01 -.160E+02 0.357E-02 -.149E-02 -.805E-03 -.891E+02 -.199E+03 -.859E+02 0.103E+03 0.237E+03 0.977E+02 -.141E+02 -.380E+02 -.118E+02 -.317E-03 -.170E-02 -.112E-02 -.891E+02 0.199E+03 -.859E+02 0.103E+03 -.237E+03 0.977E+02 -.141E+02 0.380E+02 -.118E+02 -.317E-03 0.170E-02 -.112E-02 -.586E+02 0.215E+03 -.618E+02 0.661E+02 -.255E+03 0.732E+02 -.747E+01 0.400E+02 -.116E+02 -.201E-02 0.439E-02 -.125E-02 -.586E+02 -.215E+03 -.618E+02 0.661E+02 0.255E+03 0.732E+02 -.747E+01 -.400E+02 -.116E+02 -.201E-02 -.439E-02 -.125E-02 0.201E+03 -.364E+02 0.115E+02 -.238E+03 0.484E+02 -.448E+01 0.373E+02 -.121E+02 -.705E+01 -.245E-03 0.226E-02 0.945E-04 0.201E+03 0.364E+02 0.115E+02 -.238E+03 -.484E+02 -.448E+01 0.373E+02 0.121E+02 -.705E+01 -.245E-03 -.226E-02 0.945E-04 0.160E+02 -.192E+02 0.611E+03 -.213E+02 0.296E+02 -.644E+03 0.530E+01 -.104E+02 0.329E+02 0.156E-02 -.491E-03 0.512E-02 0.160E+02 0.192E+02 0.611E+03 -.213E+02 -.296E+02 -.644E+03 0.530E+01 0.104E+02 0.329E+02 0.156E-02 0.491E-03 0.512E-02 -.684E+02 0.175E+02 0.653E+03 0.763E+02 -.164E+02 -.695E+03 -.792E+01 -.114E+01 0.412E+02 0.361E-03 0.134E-02 0.829E-03 -.684E+02 -.175E+02 0.653E+03 0.763E+02 0.164E+02 -.695E+03 -.792E+01 0.114E+01 0.412E+02 0.361E-03 -.134E-02 0.829E-03 0.130E+03 0.786E-12 -.168E+03 -.934E+02 -.142E-13 0.183E+03 -.363E+02 0.000E+00 -.158E+02 -.487E-02 0.153E-12 0.373E-02 -.372E+02 0.441E+02 0.628E+03 0.596E+02 -.269E+02 -.634E+03 -.225E+02 -.172E+02 0.594E+01 0.784E-03 0.405E-03 -.291E-03 -.372E+02 -.441E+02 0.628E+03 0.596E+02 0.269E+02 -.634E+03 -.225E+02 0.172E+02 0.594E+01 0.784E-03 -.405E-03 -.291E-03 -.188E+03 -.112E+03 -.223E+03 0.210E+03 0.110E+03 0.259E+03 -.223E+02 0.229E+01 -.368E+02 -.125E-02 0.896E-03 0.150E-02 -.188E+03 0.112E+03 -.223E+03 0.210E+03 -.110E+03 0.259E+03 -.223E+02 -.229E+01 -.368E+02 -.125E-02 -.896E-03 0.150E-02 -.212E+02 0.156E+03 -.305E+03 -.738E+01 -.148E+03 0.331E+03 0.286E+02 -.771E+01 -.255E+02 0.564E-02 -.435E-03 0.135E-02 -.212E+02 -.156E+03 -.305E+03 -.738E+01 0.148E+03 0.331E+03 0.286E+02 0.771E+01 -.255E+02 0.564E-02 0.435E-03 0.135E-02 0.485E+02 0.672E+02 0.540E+03 -.583E+02 -.423E+02 -.556E+03 0.994E+01 -.249E+02 0.160E+02 0.408E-03 0.197E-02 0.316E-02 0.485E+02 -.672E+02 0.540E+03 -.583E+02 0.423E+02 -.556E+03 0.994E+01 0.249E+02 0.160E+02 0.408E-03 -.197E-02 0.316E-02 0.727E+02 -.250E+03 -.645E+03 -.829E+02 0.284E+03 0.633E+03 0.102E+02 -.345E+02 0.118E+02 -.344E-03 0.687E-03 0.905E-03 0.727E+02 0.250E+03 -.645E+03 -.829E+02 -.284E+03 0.633E+03 0.102E+02 0.345E+02 0.118E+02 -.344E-03 -.687E-03 0.905E-03 0.133E+03 0.288E+03 -.749E+03 -.149E+03 -.321E+03 0.743E+03 0.161E+02 0.336E+02 0.621E+01 -.836E-03 -.261E-03 0.235E-03 0.133E+03 -.288E+03 -.749E+03 -.149E+03 0.321E+03 0.743E+03 0.161E+02 -.336E+02 0.621E+01 -.836E-03 0.261E-03 0.235E-03 -.262E+03 0.217E+02 -.653E+03 0.298E+03 -.168E+02 0.640E+03 -.362E+02 -.494E+01 0.135E+02 0.512E-02 0.617E-03 -.196E-02 -.262E+03 -.217E+02 -.653E+03 0.298E+03 0.168E+02 0.640E+03 -.362E+02 0.494E+01 0.135E+02 0.512E-02 -.617E-03 -.196E-02 0.185E+03 -.197E+03 -.723E+03 -.206E+03 0.224E+03 0.715E+03 0.209E+02 -.278E+02 0.823E+01 -.150E-02 0.436E-02 -.769E-03 0.185E+03 0.197E+03 -.723E+03 -.206E+03 -.224E+03 0.715E+03 0.209E+02 0.278E+02 0.823E+01 -.150E-02 -.436E-02 -.769E-03 0.132E+03 0.221E+03 -.661E+03 -.149E+03 -.247E+03 0.650E+03 0.169E+02 0.266E+02 0.109E+02 -.113E-02 0.154E-02 0.648E-03 0.132E+03 -.221E+03 -.661E+03 -.149E+03 0.247E+03 0.650E+03 0.169E+02 -.266E+02 0.109E+02 -.113E-02 -.154E-02 0.648E-03 -.280E+03 0.548E+02 -.749E+03 0.320E+03 -.622E+02 0.744E+03 -.401E+02 0.738E+01 0.501E+01 0.245E-02 0.144E-02 0.931E-03 -.280E+03 -.548E+02 -.749E+03 0.320E+03 0.622E+02 0.744E+03 -.401E+02 -.738E+01 0.501E+01 0.245E-02 -.144E-02 0.931E-03 0.238E+00 0.484E+02 -.125E+04 0.431E+01 -.472E+02 0.131E+04 -.456E+01 -.116E+01 -.531E+02 0.747E-04 0.104E-02 0.232E-02 0.238E+00 -.484E+02 -.125E+04 0.431E+01 0.472E+02 0.131E+04 -.456E+01 0.116E+01 -.531E+02 0.747E-04 -.104E-02 0.232E-02 0.336E+02 0.196E+02 -.125E+04 -.410E+02 -.204E+02 0.130E+04 0.739E+01 0.731E+00 -.536E+02 -.158E-03 0.166E-02 -.652E-02 0.336E+02 -.196E+02 -.125E+04 -.410E+02 0.204E+02 0.130E+04 0.739E+01 -.731E+00 -.536E+02 -.158E-03 -.166E-02 -.652E-02 -.128E+03 0.949E-12 -.594E+03 0.967E+02 0.396E-15 0.576E+03 0.313E+02 0.000E+00 0.183E+02 -.183E-03 0.792E-12 -.502E-02 0.138E+03 0.226E-12 -.260E+03 -.103E+03 -.899E-14 0.269E+03 -.356E+02 0.000E+00 -.864E+01 -.229E-02 0.837E-12 0.326E-03 -.145E+03 -.949E-12 -.570E+03 0.114E+03 -.135E-13 0.560E+03 0.306E+02 0.000E+00 0.106E+02 -.139E-02 0.633E-12 0.235E-02 -.179E+01 -.650E+02 0.901E+03 -.636E+01 0.974E+02 -.907E+03 0.818E+01 -.324E+02 0.574E+01 -.377E-03 -.775E-03 0.571E-03 -.179E+01 0.650E+02 0.901E+03 -.636E+01 -.974E+02 -.907E+03 0.818E+01 0.324E+02 0.574E+01 -.377E-03 0.775E-03 0.571E-03 0.124E+03 -.128E+03 -.570E+03 -.123E+03 0.127E+03 0.532E+03 -.887E+00 0.117E+01 0.383E+02 -.802E-03 0.847E-03 -.113E-02 0.124E+03 0.128E+03 -.570E+03 -.123E+03 -.127E+03 0.532E+03 -.887E+00 -.117E+01 0.383E+02 -.802E-03 -.847E-03 -.113E-02 0.101E+03 0.167E+03 -.542E+03 -.109E+03 -.168E+03 0.506E+03 0.765E+01 0.130E+01 0.355E+02 0.373E-03 0.137E-02 0.169E-02 0.101E+03 -.167E+03 -.542E+03 -.109E+03 0.168E+03 0.506E+03 0.765E+01 -.130E+01 0.355E+02 0.373E-03 -.137E-02 0.169E-02 0.144E+02 0.522E+01 0.864E+03 0.672E+01 0.446E+01 -.840E+03 -.211E+02 -.966E+01 -.237E+02 -.535E-04 -.521E-03 0.107E-02 0.144E+02 -.522E+01 0.864E+03 0.672E+01 -.446E+01 -.840E+03 -.211E+02 0.966E+01 -.237E+02 -.535E-04 0.521E-03 0.107E-02 0.616E+02 0.169E-11 0.275E+03 -.387E+02 0.111E-13 -.243E+03 -.229E+02 0.000E+00 -.321E+02 -.223E-03 0.901E-12 0.311E-02 -.134E+03 0.102E-11 -.945E+03 0.138E+03 -.880E-14 0.905E+03 -.398E+01 0.000E+00 0.398E+02 -.116E-01 -.530E-13 -.226E-02 0.414E+02 0.142E-13 0.879E+02 -.432E+02 0.117E-14 -.963E+02 0.179E+01 0.000E+00 0.831E+01 -.527E-03 0.444E-13 -.262E-03 0.904E+02 0.228E-12 -.908E+02 -.976E+02 0.407E-15 0.954E+02 0.715E+01 0.000E+00 -.458E+01 -.501E-03 -.202E-13 0.299E-03 0.538E+02 0.958E+01 0.149E+03 -.596E+02 -.973E+01 -.153E+03 0.579E+01 0.138E+00 0.373E+01 0.295E-03 0.237E-03 0.208E-03 0.538E+02 -.958E+01 0.149E+03 -.596E+02 0.973E+01 -.153E+03 0.579E+01 -.138E+00 0.373E+01 0.295E-03 -.237E-03 0.208E-03 -.951E+00 0.528E+02 0.305E+02 0.745E+00 -.580E+02 -.253E+02 0.192E+00 0.521E+01 -.519E+01 0.185E-03 0.192E-03 0.212E-03 -.951E+00 -.528E+02 0.305E+02 0.745E+00 0.580E+02 -.253E+02 0.192E+00 -.521E+01 -.519E+01 0.185E-03 -.192E-03 0.212E-03 -.424E+02 -.693E+01 0.730E+02 0.452E+02 0.531E+01 -.806E+02 -.279E+01 0.167E+01 0.755E+01 -.195E-03 0.914E-04 0.294E-03 -.424E+02 0.693E+01 0.730E+02 0.452E+02 -.531E+01 -.806E+02 -.279E+01 -.167E+01 0.755E+01 -.195E-03 -.914E-04 0.294E-03 0.202E+02 -.441E+02 -.180E+02 -.272E+02 0.474E+02 0.175E+02 0.706E+01 -.334E+01 0.545E+00 0.125E-03 -.268E-03 0.107E-03 0.202E+02 0.441E+02 -.180E+02 -.272E+02 -.474E+02 0.175E+02 0.706E+01 0.334E+01 0.545E+00 0.125E-03 0.268E-03 0.107E-03 -.642E+02 0.269E+02 -.661E+02 0.720E+02 -.259E+02 0.679E+02 -.781E+01 -.104E+01 -.181E+01 0.546E-03 0.148E-03 -.972E-04 -.642E+02 -.269E+02 -.661E+02 0.720E+02 0.259E+02 0.679E+02 -.781E+01 0.104E+01 -.181E+01 0.546E-03 -.148E-03 -.972E-04 -.459E+01 0.516E+02 0.527E+02 0.385E+01 -.555E+02 -.600E+02 0.772E+00 0.384E+01 0.729E+01 0.410E-03 -.119E-03 -.260E-03 -.459E+01 -.516E+02 0.527E+02 0.385E+01 0.555E+02 -.600E+02 0.772E+00 -.384E+01 0.729E+01 0.410E-03 0.119E-03 -.260E-03 0.882E+01 0.885E+02 0.976E+02 -.891E+01 -.964E+02 -.990E+02 0.963E-01 0.786E+01 0.131E+01 -.694E-04 0.254E-03 0.303E-03 0.882E+01 -.885E+02 0.976E+02 -.891E+01 0.964E+02 -.990E+02 0.963E-01 -.786E+01 0.131E+01 -.694E-04 -.254E-03 0.303E-03 -.149E+02 0.301E+01 0.139E+02 0.184E+02 -.184E+01 -.787E+01 -.347E+01 -.118E+01 -.598E+01 -.116E-03 0.368E-03 0.554E-03 -.149E+02 -.301E+01 0.139E+02 0.184E+02 0.184E+01 -.787E+01 -.347E+01 0.118E+01 -.598E+01 -.116E-03 -.368E-03 0.554E-03 -.352E+02 -.885E-12 -.219E+03 0.361E+02 0.117E-14 0.227E+03 -.791E+00 0.000E+00 -.850E+01 -.956E-04 0.120E-12 -.113E-03 -.940E+02 0.392E-12 -.561E+02 0.102E+03 0.369E-15 0.526E+02 -.775E+01 0.000E+00 0.356E+01 -.431E-03 0.657E-13 0.193E-03 0.441E+02 -.513E-13 0.530E+02 -.469E+02 -.175E-14 -.607E+02 0.276E+01 0.000E+00 0.763E+01 -.281E-03 0.104E-12 -.237E-03 -.396E+02 -.535E-12 -.180E+03 0.405E+02 -.352E-14 0.187E+03 -.954E+00 0.000E+00 -.698E+01 -.367E-03 0.651E-13 -.397E-03 0.936E+02 -.241E-12 -.115E+03 -.100E+03 0.272E-14 0.120E+03 0.669E+01 0.000E+00 -.519E+01 -.294E-03 0.276E-13 0.199E-03 -.105E+03 -.175E-12 -.536E+02 0.113E+03 -.251E-18 0.500E+02 -.767E+01 0.000E+00 0.366E+01 0.557E-04 0.732E-13 0.625E-05 -.505E+02 0.219E+02 0.966E+02 0.556E+02 -.243E+02 -.929E+02 -.507E+01 0.234E+01 -.379E+01 -.135E-03 -.742E-04 0.610E-04 -.505E+02 -.219E+02 0.966E+02 0.556E+02 0.243E+02 -.929E+02 -.507E+01 -.234E+01 -.379E+01 -.135E-03 0.742E-04 0.610E-04 0.198E+02 0.491E+02 0.193E+03 -.219E+02 -.552E+02 -.197E+03 0.210E+01 0.611E+01 0.398E+01 0.329E-04 0.525E-04 0.131E-03 0.198E+02 -.491E+02 0.193E+03 -.219E+02 0.552E+02 -.197E+03 0.210E+01 -.611E+01 0.398E+01 0.329E-04 -.525E-04 0.131E-03 0.631E+02 -.193E+02 -.165E+03 -.698E+02 0.174E+02 0.170E+03 0.669E+01 0.182E+01 -.438E+01 0.286E-03 0.217E-03 -.311E-03 0.631E+02 0.193E+02 -.165E+03 -.698E+02 -.174E+02 0.170E+03 0.669E+01 -.182E+01 -.438E+01 0.286E-03 -.217E-03 -.311E-03 -.939E+01 -.463E+02 -.162E+03 0.151E+02 0.497E+02 0.166E+03 -.574E+01 -.340E+01 -.387E+01 -.290E-03 0.764E-04 -.348E-03 -.939E+01 0.463E+02 -.162E+03 0.151E+02 -.497E+02 0.166E+03 -.574E+01 0.340E+01 -.387E+01 -.290E-03 -.764E-04 -.348E-03 0.442E+02 0.155E+02 -.190E+03 -.488E+02 -.129E+02 0.196E+03 0.454E+01 -.268E+01 -.626E+01 -.156E-03 0.234E-03 0.298E-03 0.442E+02 -.155E+02 -.190E+03 -.488E+02 0.129E+02 0.196E+03 0.454E+01 0.268E+01 -.626E+01 -.156E-03 -.234E-03 0.298E-03 -.117E+02 0.500E+02 -.134E+03 0.173E+02 -.531E+02 0.136E+03 -.561E+01 0.316E+01 -.219E+01 0.254E-03 0.792E-05 0.326E-03 -.117E+02 -.500E+02 -.134E+03 0.173E+02 0.531E+02 0.136E+03 -.561E+01 -.316E+01 -.219E+01 0.254E-03 -.792E-05 0.326E-03 0.178E+02 0.694E+02 0.167E+03 -.191E+02 -.769E+02 -.169E+03 0.128E+01 0.755E+01 0.166E+01 0.424E-04 -.901E-04 0.839E-04 0.178E+02 -.694E+02 0.167E+03 -.191E+02 0.769E+02 -.169E+03 0.128E+01 -.755E+01 0.166E+01 0.424E-04 0.901E-04 0.839E-04 0.458E+02 -.371E+02 0.198E+03 -.502E+02 0.420E+02 -.202E+03 0.441E+01 -.490E+01 0.434E+01 0.254E-03 -.432E-03 0.156E-03 0.458E+02 0.371E+02 0.198E+03 -.502E+02 -.420E+02 -.202E+03 0.441E+01 0.490E+01 0.434E+01 0.254E-03 0.432E-03 0.156E-03 -.170E+02 0.150E-12 0.146E+03 0.198E+02 0.178E-14 -.153E+03 -.278E+01 0.000E+00 0.678E+01 -.407E-04 0.377E-13 0.505E-03 0.639E+02 -.687E-12 -.206E+03 -.714E+02 -.144E-14 0.210E+03 0.750E+01 0.000E+00 -.397E+01 -.180E-03 0.198E-13 -.346E-03 0.849E+02 0.273E-12 0.523E+02 -.932E+02 -.133E-14 -.528E+02 0.822E+01 0.000E+00 0.562E+00 0.534E-03 0.148E-12 0.311E-03 -.813E+02 -.136E-12 -.209E+03 0.877E+02 -.344E-14 0.215E+03 -.641E+01 0.000E+00 -.562E+01 0.364E-03 -.305E-13 0.315E-03 ----------------------------------------------------------------------------------------------- 0.678E+02 -.638E-11 0.131E+03 0.426E-12 -.267E-12 -.156E-11 -.678E+02 0.000E+00 -.131E+03 0.881E-02 -.402E-11 0.123E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.94491 8.02780 1.56077 0.003221 0.000000 -0.009489 4.45576 8.02780 4.08585 0.000975 0.000000 -0.012362 5.58974 13.19946 4.55931 -0.004463 -0.006356 0.003780 5.58974 2.85614 4.55931 -0.004463 0.006356 0.003780 0.02472 0.00000 4.20718 0.002181 0.000000 -0.006699 3.41608 0.00000 1.34236 0.001113 0.000000 -0.000797 2.87237 4.95243 2.18124 0.006588 0.000197 -0.003232 2.87237 11.10317 2.18124 0.006588 -0.000197 -0.003232 8.87931 12.17864 3.26275 -0.013572 0.004125 -0.008594 8.87931 3.87696 3.26275 -0.013572 -0.004125 -0.008594 1.39808 12.19093 7.97770 -0.018932 0.001310 -0.007324 1.39808 3.86467 7.97770 -0.018932 -0.001310 -0.007324 8.39622 0.00000 8.23642 -0.013378 0.000000 -0.014116 3.46205 8.02780 7.97696 0.013165 0.000000 0.027686 6.16378 11.80186 8.21248 -0.008879 -0.008142 -0.004151 6.16378 4.25374 8.21248 -0.008879 0.008142 -0.004151 8.52984 13.35407 6.15738 0.014518 -0.016763 0.006963 8.52984 2.70153 6.15738 0.014518 0.016763 0.006963 3.78759 10.75282 5.94325 -0.000847 0.026988 -0.014824 3.78759 5.30278 5.94325 -0.000847 -0.026988 -0.014824 8.52504 13.28227 9.90234 0.012554 -0.013563 0.007599 8.52504 2.77333 9.90234 0.012554 0.013563 0.007599 3.56558 10.76210 9.81525 0.005134 -0.005889 0.028884 3.56558 5.29350 9.81525 0.005134 0.005889 0.028884 1.37961 8.02780 2.78618 -0.002593 0.000000 -0.005290 7.54947 8.02780 4.89766 -0.000822 0.000000 0.004629 2.76766 14.11976 3.69238 0.003059 0.000550 0.003025 2.76766 1.93584 3.69238 0.003059 -0.000550 0.003025 6.45524 0.00000 1.99367 -0.007274 0.000000 0.011216 0.41439 0.00000 1.02549 -0.003538 0.000000 0.001778 5.69468 5.70852 1.17452 -0.004749 -0.001523 0.006387 5.69468 10.34708 1.17452 -0.004749 0.001523 0.006387 4.75315 11.66121 6.59852 0.002354 0.012006 0.005583 4.75315 4.39439 6.59852 0.002354 -0.012006 0.005583 9.49256 12.28083 6.44507 0.019964 -0.012554 -0.007690 9.49256 3.77477 6.44507 0.019964 0.012554 -0.007690 7.18928 13.05337 6.66170 -0.015097 0.009854 0.002219 7.18928 3.00223 6.66170 -0.015097 -0.009854 0.002219 9.03328 14.67973 6.61459 -0.014174 0.009863 -0.021239 9.03328 1.37587 6.61459 -0.014174 -0.009863 -0.021239 3.96483 9.35852 6.40535 -0.010529 0.003766 -0.012810 3.96483 6.69708 6.40535 -0.010529 -0.003766 -0.012810 2.37928 11.22577 6.19382 0.020234 -0.013545 0.006002 2.37928 4.82983 6.19382 0.020234 0.013545 0.006002 8.41954 13.48180 4.62925 0.004527 0.015222 0.022250 8.41954 2.57380 4.62925 0.004527 -0.015222 0.022250 4.03573 10.78122 4.46322 -0.004570 -0.014093 0.023194 4.03573 5.27438 4.46322 -0.004570 0.014093 0.023194 1.49588 8.02780 7.11892 -0.021510 0.000000 -0.015934 7.80406 10.49377 3.20066 -0.023302 -0.003086 0.005040 7.80406 5.56183 3.20066 -0.023302 0.003086 0.005040 2.08946 14.02980 7.10697 -0.000346 -0.012391 -0.003932 2.08946 2.02580 7.10697 -0.000346 0.012391 -0.003932 7.30063 10.13140 7.50236 0.018410 -0.001767 -0.000718 7.30063 5.92420 7.50236 0.018410 0.001767 -0.000718 0.80607 10.99559 4.00770 0.017091 -0.019295 0.026257 0.80607 5.06001 4.00770 0.017091 0.019295 0.026257 2.97180 11.99289 9.16139 -0.005050 0.010472 0.002875 2.97180 4.06271 9.16139 -0.005050 -0.010472 0.002875 7.75069 12.06827 9.43207 -0.023461 -0.002076 -0.003336 7.75069 3.98733 9.43207 -0.023461 0.002076 -0.003336 0.24498 13.24308 9.20643 0.006230 0.018751 -0.000281 0.24498 2.81252 9.20643 0.006230 -0.018751 -0.000281 7.77430 14.50775 9.38212 0.000926 -0.012365 -0.004927 7.77430 1.54785 9.38212 0.000926 0.012365 -0.004927 2.85077 9.56748 9.15206 0.002312 0.003986 -0.005938 2.85077 6.48812 9.15206 0.002312 -0.003986 -0.005938 5.00113 10.71189 9.41993 0.001328 -0.011372 0.002464 5.00113 5.34371 9.41993 0.001328 0.011372 0.002464 8.64706 13.32425 11.33645 -0.001030 0.002312 -0.000287 8.64706 2.73135 11.33645 -0.001030 -0.002312 -0.000287 3.36671 10.74227 11.23813 0.001526 -0.003198 -0.012123 3.36671 5.31333 11.23813 0.001526 0.003198 -0.012123 5.35500 8.02780 8.70624 0.015121 0.000000 -0.031239 6.51648 0.00000 7.33357 -0.018009 0.000000 -0.007288 0.74464 0.00000 8.82014 0.015406 0.000000 0.008109 0.59090 2.95829 2.00723 0.010491 -0.010398 0.002838 0.59090 13.09731 2.00723 0.010491 0.010398 0.002838 5.28622 13.63089 8.72527 -0.002286 0.008038 0.001978 5.28622 2.42471 8.72527 -0.002286 -0.008038 0.001978 0.42202 10.38823 8.62279 0.009082 0.005853 -0.003748 0.42202 5.66737 8.62279 0.009082 -0.005853 -0.003748 7.29300 3.11291 2.06414 0.002812 0.006571 0.013529 7.29300 12.94269 2.06414 0.002812 -0.006571 0.013529 5.34109 0.00000 4.81529 0.013753 0.000000 0.001119 0.96041 0.00000 11.40271 -0.024950 0.000000 -0.012084 1.26880 8.02780 6.17723 0.007583 0.000000 -0.015438 0.66355 8.02780 7.62014 -0.007035 0.000000 0.031835 6.95233 10.45661 2.65822 0.017740 -0.001831 -0.004438 6.95233 5.59899 2.65822 0.017740 0.001831 -0.004438 7.76201 9.77795 3.89635 0.010352 0.007740 -0.014599 7.76201 6.27765 3.89635 0.010352 -0.007740 -0.014599 2.39704 13.84037 6.19845 -0.000482 0.000392 0.000295 2.39704 2.21523 6.19845 -0.000482 -0.000392 0.000295 1.19773 14.44689 7.00212 0.003472 0.006115 0.003161 1.19773 1.60871 7.00212 0.003472 -0.006115 0.003161 8.25941 10.24718 7.69566 0.009554 0.007488 0.011680 8.25941 5.80842 7.69566 0.009554 -0.007488 0.011680 7.23259 9.68441 6.63847 0.004594 -0.004457 -0.008146 7.23259 6.37119 6.63847 0.004594 0.004457 -0.008146 0.79981 10.02229 3.85463 -0.006065 0.000780 -0.012080 0.79981 6.03331 3.85463 -0.006065 -0.000780 -0.012080 1.31690 11.14434 4.87105 0.000156 0.018642 -0.004778 1.31690 4.91126 4.87105 0.000156 -0.018642 -0.004778 5.46633 8.02780 9.67078 0.007416 0.000000 0.005779 6.24220 8.02780 8.31610 -0.019495 0.000000 0.006909 6.16826 0.00000 6.41737 0.015048 0.000000 -0.018300 0.89746 0.00000 9.81696 -0.015054 0.000000 0.006856 5.73806 0.00000 7.91483 0.006165 0.000000 0.023932 1.62041 0.00000 8.40745 0.006198 0.000000 -0.008305 1.35013 2.59935 2.57656 -0.010886 0.004066 -0.009145 1.35013 13.45625 2.57656 -0.010886 -0.004066 -0.009145 0.31926 2.14624 1.49563 -0.002322 0.004021 -0.001728 0.31926 13.90936 1.49563 -0.002322 -0.004021 -0.001728 4.50356 13.42290 9.27854 -0.005285 -0.013554 -0.002698 4.50356 2.63270 9.27854 -0.005285 0.013554 -0.002698 6.00850 14.06464 9.25242 0.004244 0.002480 -0.001266 6.00850 1.99096 9.25242 0.004244 -0.002480 -0.001266 9.49747 10.70248 9.38997 -0.001321 0.003018 0.006986 9.49747 5.35312 9.38997 -0.001321 -0.003018 0.006986 1.25885 9.92633 8.97040 0.001370 -0.005671 -0.001065 1.25885 6.12927 8.97040 0.001370 0.005671 -0.001065 7.11537 2.16559 1.83824 -0.002153 0.006158 -0.003065 7.11537 13.89001 1.83824 -0.002153 -0.006158 -0.003065 6.73141 3.70847 1.51129 -0.004426 -0.003892 -0.005495 6.73141 12.34713 1.51129 -0.004426 0.003892 -0.005495 5.69555 0.00000 3.88081 -0.007859 0.000000 0.002718 0.11540 0.00000 11.88267 -0.015611 0.000000 -0.009538 4.36750 0.00000 4.72690 -0.005567 0.000000 -0.003830 1.67265 0.00000 12.05800 0.002554 0.000000 0.019487 ----------------------------------------------------------------------------------- total drift: -0.052485 -0.000000 0.024491 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4724772823 eV energy without entropy= -680.4724772823 energy(sigma->0) = -680.47247728 d Force = 0.6065900E-03[ 0.460E-03, 0.753E-03] d Energy = 0.6592233E-03-0.526E-04 d Force = 0.3642105E+01[ 0.364E+01, 0.364E+01] d Ewald = 0.3642105E+01-0.328E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000659 1 .order -0.000607 -0.000753 -0.000460 (g-gl).g = 0.272E-02 g.g = 0.352E-02 gl.gl = 0.383E-02 g(Force) = 0.352E-02 g(Stress)= 0.000E+00 ortho = 0.479E-03 gamma = 0.70886 trial = 0.19520 opt step = 0.30869 (harmonic = 0.50252) maximal distance =0.00283166 next E = -680.472621 (d E = -0.00080) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2559843E-03 (-0.6638410E-02) number of electron 560.0000003 magnetization augmentation part 34.9600224 magnetization free energy = -0.670942019689E+03 energy without entropy= -0.670942019689E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1315593E-03 (-0.1484430E-03) number of electron 560.0000003 magnetization augmentation part 34.9599158 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9753 0.9753 free energy = -0.670942151249E+03 energy without entropy= -0.670942151249E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.5366674E-05 (-0.3093466E-05) number of electron 560.0000003 magnetization augmentation part 34.9599158 magnetization free energy = -0.670942145882E+03 energy without entropy= -0.670942145882E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0908 2 -39.8138 3 -39.5916 4 -39.5916 5 -39.9282 6 -40.5840 7 -40.4967 8 -40.4967 9 -44.2100 10 -44.2100 11 -42.4037 12 -42.4037 13 -42.3467 14 -42.3767 15 -42.3189 16 -42.3189 17 -99.0865 18 -99.0865 19 -98.7406 20 -98.7406 21 -97.1134 22 -97.1134 23 -97.2118 24 -97.2118 25 -98.1741 26 -98.3727 27 -98.1927 28 -98.1927 29 -98.1010 30 -97.5051 31 -98.1261 32 -98.1261 33 -78.2779 34 -78.2779 35 -78.5339 36 -78.5339 37 -78.5306 38 -78.5306 39 -78.7024 40 -78.7024 41 -78.2928 42 -78.2928 43 -78.4243 44 -78.4243 45 -78.9834 46 -78.9834 47 -78.2637 48 -78.2637 49 -79.4044 50 -80.3023 51 -80.3023 52 -78.9233 53 -78.9233 54 -79.0279 55 -79.0279 56 -79.9928 57 -79.9928 58 -77.0234 59 -77.0234 60 -76.8918 61 -76.8918 62 -76.8379 63 -76.8379 64 -77.0057 65 -77.0057 66 -77.1958 67 -77.1958 68 -76.9261 69 -76.9261 70 -76.1925 71 -76.1925 72 -76.2797 73 -76.2797 74 -78.5336 75 -78.6539 76 -77.9899 77 -80.2088 78 -80.2088 79 -78.1587 80 -78.1587 81 -78.5337 82 -78.5337 83 -80.3585 84 -80.3585 85 -79.5808 86 -77.9427 87 -43.4630 88 -43.2354 89 -43.3129 90 -43.3129 91 -43.5353 92 -43.5353 93 -42.7866 94 -42.7866 95 -42.4269 96 -42.4269 97 -42.4383 98 -42.4383 99 -42.9143 100 -42.9143 101 -43.6407 102 -43.6407 103 -42.6465 104 -42.6465 105 -42.3542 106 -42.4883 107 -42.3699 108 -40.8690 109 -42.5914 110 -42.2807 111 -43.2165 112 -43.2165 113 -43.3985 114 -43.3985 115 -41.7514 116 -41.7514 117 -41.4499 118 -41.4499 119 -42.1550 120 -42.1550 121 -41.3594 122 -41.3594 123 -43.6780 124 -43.6780 125 -43.7829 126 -43.7829 127 -42.9172 128 -41.7367 129 -43.4540 130 -42.0231 E-fermi : -2.6624 XC(G=0): -3.8818 alpha+bet : -3.0568 Fermi energy: -2.6623720689 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7917 2.00000 2 -33.2990 2.00000 3 -33.2190 2.00000 4 -33.2189 2.00000 5 -32.6441 2.00000 6 -32.5415 2.00000 7 -32.3342 2.00000 8 -32.3337 2.00000 9 -27.5183 2.00000 10 -27.5112 2.00000 11 -27.1040 2.00000 12 -27.0961 2.00000 13 -25.5714 2.00000 14 -25.5651 2.00000 15 -25.4595 2.00000 16 -25.4539 2.00000 17 -24.9945 2.00000 18 -24.9926 2.00000 19 -24.7891 2.00000 20 -24.7862 2.00000 21 -24.7531 2.00000 22 -24.7513 2.00000 23 -24.5120 2.00000 24 -24.5103 2.00000 25 -24.2531 2.00000 26 -24.1263 2.00000 27 -23.7497 2.00000 28 -23.7196 2.00000 29 -23.7061 2.00000 30 -23.6908 2.00000 31 -23.4130 2.00000 32 -23.3608 2.00000 33 -23.3474 2.00000 34 -23.3156 2.00000 35 -23.3135 2.00000 36 -23.2572 2.00000 37 -23.2074 2.00000 38 -23.1926 2.00000 39 -23.0954 2.00000 40 -23.0887 2.00000 41 -23.0285 2.00000 42 -22.9681 2.00000 43 -22.9094 2.00000 44 -22.8949 2.00000 45 -22.8541 2.00000 46 -22.7739 2.00000 47 -22.7716 2.00000 48 -22.7536 2.00000 49 -22.7530 2.00000 50 -22.4119 2.00000 51 -21.4947 2.00000 52 -21.4839 2.00000 53 -21.4180 2.00000 54 -21.4127 2.00000 55 -21.3653 2.00000 56 -21.3498 2.00000 57 -21.3331 2.00000 58 -21.3114 2.00000 59 -21.2755 2.00000 60 -21.2651 2.00000 61 -21.2464 2.00000 62 -21.2329 2.00000 63 -18.0042 2.00000 64 -17.8948 2.00000 65 -17.8259 2.00000 66 -17.7790 2.00000 67 -17.7618 2.00000 68 -17.6754 2.00000 69 -17.6600 2.00000 70 -17.3074 2.00000 71 -17.2321 2.00000 72 -17.1753 2.00000 73 -17.1414 2.00000 74 -16.8273 2.00000 75 -16.7818 2.00000 76 -16.7621 2.00000 77 -16.7359 2.00000 78 -16.7211 2.00000 79 -16.7126 2.00000 80 -16.6485 2.00000 81 -16.6469 2.00000 82 -16.5372 2.00000 83 -16.1708 2.00000 84 -16.1602 2.00000 85 -16.0769 2.00000 86 -16.0718 2.00000 87 -16.0422 2.00000 88 -16.0232 2.00000 89 -15.8961 2.00000 90 -15.8786 2.00000 91 -15.8570 2.00000 92 -15.8494 2.00000 93 -15.8376 2.00000 94 -15.8323 2.00000 95 -13.4809 2.00000 96 -13.3253 2.00000 97 -13.1972 2.00000 98 -13.1161 2.00000 99 -13.0019 2.00000 100 -12.8292 2.00000 101 -12.6495 2.00000 102 -12.5514 2.00000 103 -12.4037 2.00000 104 -12.3546 2.00000 105 -12.2326 2.00000 106 -12.2194 2.00000 107 -12.1871 2.00000 108 -12.0449 2.00000 109 -11.8499 2.00000 110 -11.8384 2.00000 111 -11.7356 2.00000 112 -11.6720 2.00000 113 -11.6625 2.00000 114 -11.6045 2.00000 115 -11.5461 2.00000 116 -11.3576 2.00000 117 -11.3192 2.00000 118 -11.1687 2.00000 119 -11.0957 2.00000 120 -11.0276 2.00000 121 -10.9678 2.00000 122 -10.9567 2.00000 123 -10.8938 2.00000 124 -10.8509 2.00000 125 -10.7618 2.00000 126 -10.7551 2.00000 127 -10.7052 2.00000 128 -10.6620 2.00000 129 -10.5967 2.00000 130 -10.5891 2.00000 131 -10.5023 2.00000 132 -10.4142 2.00000 133 -10.4134 2.00000 134 -10.2162 2.00000 135 -10.1735 2.00000 136 -10.1003 2.00000 137 -10.0854 2.00000 138 -10.0512 2.00000 139 -9.9586 2.00000 140 -9.9394 2.00000 141 -9.6925 2.00000 142 -9.6555 2.00000 143 -9.5438 2.00000 144 -9.4260 2.00000 145 -9.3746 2.00000 146 -9.3727 2.00000 147 -9.3537 2.00000 148 -9.2848 2.00000 149 -9.2430 2.00000 150 -8.9897 2.00000 151 -8.9736 2.00000 152 -8.9091 2.00000 153 -8.8946 2.00000 154 -8.7220 2.00000 155 -8.4127 2.00000 156 -8.3672 2.00000 157 -8.3550 2.00000 158 -8.3204 2.00000 159 -8.2277 2.00000 160 -8.1684 2.00000 161 -8.0508 2.00000 162 -8.0090 2.00000 163 -7.9725 2.00000 164 -7.9014 2.00000 165 -7.8943 2.00000 166 -7.8432 2.00000 167 -7.8055 2.00000 168 -7.7742 2.00000 169 -7.7427 2.00000 170 -7.6639 2.00000 171 -7.6610 2.00000 172 -7.5842 2.00000 173 -7.5076 2.00000 174 -7.4559 2.00000 175 -7.4477 2.00000 176 -7.3383 2.00000 177 -7.3348 2.00000 178 -7.2956 2.00000 179 -7.2926 2.00000 180 -7.2479 2.00000 181 -7.2262 2.00000 182 -7.2030 2.00000 183 -7.1759 2.00000 184 -7.1111 2.00000 185 -7.0798 2.00000 186 -7.0697 2.00000 187 -7.0044 2.00000 188 -6.9855 2.00000 189 -6.9331 2.00000 190 -6.9118 2.00000 191 -6.9102 2.00000 192 -6.8409 2.00000 193 -6.7647 2.00000 194 -6.7158 2.00000 195 -6.7042 2.00000 196 -6.6528 2.00000 197 -6.6186 2.00000 198 -6.5472 2.00000 199 -6.4488 2.00000 200 -6.4313 2.00000 201 -6.4306 2.00000 202 -6.3460 2.00000 203 -6.2431 2.00000 204 -6.2268 2.00000 205 -6.2040 2.00000 206 -6.1318 2.00000 207 -6.1192 2.00000 208 -6.0904 2.00000 209 -6.0812 2.00000 210 -6.0672 2.00000 211 -6.0556 2.00000 212 -6.0247 2.00000 213 -6.0235 2.00000 214 -6.0145 2.00000 215 -6.0120 2.00000 216 -5.9740 2.00000 217 -5.9477 2.00000 218 -5.9384 2.00000 219 -5.9190 2.00000 220 -5.8876 2.00000 221 -5.8846 2.00000 222 -5.8821 2.00000 223 -5.8282 2.00000 224 -5.8098 2.00000 225 -5.7836 2.00000 226 -5.7796 2.00000 227 -5.7588 2.00000 228 -5.7392 2.00000 229 -5.7048 2.00000 230 -5.6879 2.00000 231 -5.6615 2.00000 232 -5.6414 2.00000 233 -5.6332 2.00000 234 -5.5477 2.00000 235 -5.5189 2.00000 236 -5.4656 2.00000 237 -5.4131 2.00000 238 -5.3218 2.00000 239 -5.2932 2.00000 240 -5.2641 2.00000 241 -5.2138 2.00000 242 -5.1863 2.00000 243 -5.1627 2.00000 244 -5.1467 2.00000 245 -5.1361 2.00000 246 -5.1030 2.00000 247 -5.0977 2.00000 248 -5.0881 2.00000 249 -5.0628 2.00000 250 -5.0462 2.00000 251 -5.0226 2.00000 252 -5.0145 2.00000 253 -4.9965 2.00000 254 -4.9945 2.00000 255 -4.9716 2.00000 256 -4.9263 2.00000 257 -4.8824 2.00000 258 -4.8306 2.00000 259 -4.8155 2.00000 260 -4.7942 2.00000 261 -4.7915 2.00000 262 -4.7427 2.00000 263 -4.7365 2.00000 264 -4.7065 2.00000 265 -4.6850 2.00000 266 -4.5781 2.00000 267 -4.4726 2.00000 268 -4.3492 2.00000 269 -3.9000 2.00000 270 -3.7282 2.00000 271 -3.6141 2.00000 272 -3.4752 2.00000 273 -3.1409 2.00000 274 -3.0864 2.00000 275 -3.0862 2.00000 276 -3.0581 2.00000 277 -3.0333 2.00000 278 -2.9530 2.00000 279 -2.9240 2.00000 280 -2.9062 2.00000 281 -0.5624 0.00000 282 0.2202 0.00000 283 0.2583 0.00000 284 0.6953 0.00000 285 1.1215 0.00000 286 1.1781 0.00000 287 1.2000 0.00000 288 1.3617 0.00000 289 1.4615 0.00000 290 1.5481 0.00000 291 1.7262 0.00000 292 1.7539 0.00000 293 1.8189 0.00000 294 1.8534 0.00000 295 1.9765 0.00000 296 2.0399 0.00000 297 2.0856 0.00000 298 2.1804 0.00000 299 2.2348 0.00000 300 2.2534 0.00000 301 2.3487 0.00000 302 2.3809 0.00000 303 2.4369 0.00000 304 2.4695 0.00000 305 2.5734 0.00000 306 2.6341 0.00000 307 2.6915 0.00000 308 2.7785 0.00000 309 2.7898 0.00000 310 2.8008 0.00000 311 2.8511 0.00000 312 2.8627 0.00000 313 2.8987 0.00000 314 2.9645 0.00000 315 3.0477 0.00000 316 3.0485 0.00000 317 3.1386 0.00000 318 3.1639 0.00000 319 3.1742 0.00000 320 3.1927 0.00000 321 3.2849 0.00000 322 3.2874 0.00000 323 3.3386 0.00000 324 3.3778 0.00000 325 3.4194 0.00000 326 3.4236 0.00000 327 3.4998 0.00000 328 3.5024 0.00000 329 3.5500 0.00000 330 3.5541 0.00000 331 3.6078 0.00000 332 3.6664 0.00000 333 3.6696 0.00000 334 3.7173 0.00000 335 3.7221 0.00000 336 3.7501 0.00000 337 3.7816 0.00000 338 3.8200 0.00000 339 3.8698 0.00000 340 3.8881 0.00000 341 3.9310 0.00000 342 3.9321 0.00000 343 3.9846 0.00000 344 4.0120 0.00000 345 4.0162 0.00000 346 4.0407 0.00000 347 4.0564 0.00000 348 4.0855 0.00000 349 4.1145 0.00000 350 4.1279 0.00000 351 4.1729 0.00000 352 4.1747 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7917 2.00000 2 -33.2990 2.00000 3 -33.2190 2.00000 4 -33.2189 2.00000 5 -32.6441 2.00000 6 -32.5415 2.00000 7 -32.3342 2.00000 8 -32.3337 2.00000 9 -27.5182 2.00000 10 -27.5111 2.00000 11 -27.1042 2.00000 12 -27.0963 2.00000 13 -25.5707 2.00000 14 -25.5643 2.00000 15 -25.4603 2.00000 16 -25.4546 2.00000 17 -24.9946 2.00000 18 -24.9927 2.00000 19 -24.7891 2.00000 20 -24.7862 2.00000 21 -24.7532 2.00000 22 -24.7514 2.00000 23 -24.5116 2.00000 24 -24.5099 2.00000 25 -24.2531 2.00000 26 -24.1263 2.00000 27 -23.7489 2.00000 28 -23.7188 2.00000 29 -23.7085 2.00000 30 -23.6928 2.00000 31 -23.4125 2.00000 32 -23.3598 2.00000 33 -23.3452 2.00000 34 -23.3162 2.00000 35 -23.3125 2.00000 36 -23.2568 2.00000 37 -23.2075 2.00000 38 -23.1928 2.00000 39 -23.0930 2.00000 40 -23.0874 2.00000 41 -23.0283 2.00000 42 -22.9691 2.00000 43 -22.9120 2.00000 44 -22.8966 2.00000 45 -22.8540 2.00000 46 -22.7737 2.00000 47 -22.7713 2.00000 48 -22.7540 2.00000 49 -22.7536 2.00000 50 -22.4119 2.00000 51 -21.4917 2.00000 52 -21.4811 2.00000 53 -21.4069 2.00000 54 -21.4045 2.00000 55 -21.3692 2.00000 56 -21.3507 2.00000 57 -21.3417 2.00000 58 -21.3197 2.00000 59 -21.2773 2.00000 60 -21.2671 2.00000 61 -21.2464 2.00000 62 -21.2328 2.00000 63 -18.0075 2.00000 64 -17.8948 2.00000 65 -17.8260 2.00000 66 -17.7722 2.00000 67 -17.7623 2.00000 68 -17.6849 2.00000 69 -17.6677 2.00000 70 -17.3069 2.00000 71 -17.2318 2.00000 72 -17.1450 2.00000 73 -17.1391 2.00000 74 -16.8273 2.00000 75 -16.7815 2.00000 76 -16.7621 2.00000 77 -16.7352 2.00000 78 -16.7213 2.00000 79 -16.7142 2.00000 80 -16.6474 2.00000 81 -16.6463 2.00000 82 -16.5578 2.00000 83 -16.1698 2.00000 84 -16.1609 2.00000 85 -16.0771 2.00000 86 -16.0733 2.00000 87 -16.0428 2.00000 88 -16.0231 2.00000 89 -15.8954 2.00000 90 -15.8790 2.00000 91 -15.8569 2.00000 92 -15.8476 2.00000 93 -15.8383 2.00000 94 -15.8323 2.00000 95 -13.4322 2.00000 96 -13.2744 2.00000 97 -13.1889 2.00000 98 -13.1226 2.00000 99 -13.0591 2.00000 100 -12.9110 2.00000 101 -12.6460 2.00000 102 -12.5511 2.00000 103 -12.4005 2.00000 104 -12.3525 2.00000 105 -12.2344 2.00000 106 -12.2191 2.00000 107 -12.1873 2.00000 108 -12.0423 2.00000 109 -11.8743 2.00000 110 -11.8694 2.00000 111 -11.7537 2.00000 112 -11.6622 2.00000 113 -11.6282 2.00000 114 -11.5324 2.00000 115 -11.5301 2.00000 116 -11.3502 2.00000 117 -11.3267 2.00000 118 -11.1940 2.00000 119 -11.1061 2.00000 120 -11.0669 2.00000 121 -10.9368 2.00000 122 -10.9061 2.00000 123 -10.8963 2.00000 124 -10.8526 2.00000 125 -10.8046 2.00000 126 -10.8025 2.00000 127 -10.7478 2.00000 128 -10.6631 2.00000 129 -10.5838 2.00000 130 -10.5724 2.00000 131 -10.4484 2.00000 132 -10.4287 2.00000 133 -10.3842 2.00000 134 -10.1792 2.00000 135 -10.1688 2.00000 136 -10.0948 2.00000 137 -10.0916 2.00000 138 -10.0540 2.00000 139 -9.9715 2.00000 140 -9.9349 2.00000 141 -9.7124 2.00000 142 -9.6786 2.00000 143 -9.5535 2.00000 144 -9.4292 2.00000 145 -9.4154 2.00000 146 -9.3583 2.00000 147 -9.3175 2.00000 148 -9.2771 2.00000 149 -9.1361 2.00000 150 -9.0445 2.00000 151 -8.9778 2.00000 152 -8.9494 2.00000 153 -8.8925 2.00000 154 -8.6963 2.00000 155 -8.4556 2.00000 156 -8.4106 2.00000 157 -8.3834 2.00000 158 -8.2948 2.00000 159 -8.2211 2.00000 160 -8.1645 2.00000 161 -7.9952 2.00000 162 -7.9871 2.00000 163 -7.9616 2.00000 164 -7.9551 2.00000 165 -7.9228 2.00000 166 -7.8438 2.00000 167 -7.7709 2.00000 168 -7.7660 2.00000 169 -7.7358 2.00000 170 -7.6470 2.00000 171 -7.6380 2.00000 172 -7.5718 2.00000 173 -7.5012 2.00000 174 -7.4876 2.00000 175 -7.4772 2.00000 176 -7.4168 2.00000 177 -7.3993 2.00000 178 -7.2899 2.00000 179 -7.2357 2.00000 180 -7.2129 2.00000 181 -7.1800 2.00000 182 -7.1651 2.00000 183 -7.1249 2.00000 184 -7.0850 2.00000 185 -7.0644 2.00000 186 -7.0489 2.00000 187 -7.0277 2.00000 188 -6.9461 2.00000 189 -6.9442 2.00000 190 -6.9020 2.00000 191 -6.8991 2.00000 192 -6.8236 2.00000 193 -6.8233 2.00000 194 -6.7270 2.00000 195 -6.7257 2.00000 196 -6.7013 2.00000 197 -6.6699 2.00000 198 -6.5437 2.00000 199 -6.4581 2.00000 200 -6.4033 2.00000 201 -6.3533 2.00000 202 -6.3136 2.00000 203 -6.2777 2.00000 204 -6.2266 2.00000 205 -6.1951 2.00000 206 -6.1525 2.00000 207 -6.1145 2.00000 208 -6.0892 2.00000 209 -6.0528 2.00000 210 -6.0520 2.00000 211 -6.0332 2.00000 212 -6.0322 2.00000 213 -6.0240 2.00000 214 -6.0024 2.00000 215 -5.9967 2.00000 216 -5.9929 2.00000 217 -5.9806 2.00000 218 -5.9561 2.00000 219 -5.9329 2.00000 220 -5.9147 2.00000 221 -5.8764 2.00000 222 -5.8710 2.00000 223 -5.8525 2.00000 224 -5.8091 2.00000 225 -5.7929 2.00000 226 -5.7786 2.00000 227 -5.7642 2.00000 228 -5.7512 2.00000 229 -5.7206 2.00000 230 -5.6974 2.00000 231 -5.6834 2.00000 232 -5.6333 2.00000 233 -5.6111 2.00000 234 -5.5098 2.00000 235 -5.4891 2.00000 236 -5.4614 2.00000 237 -5.3985 2.00000 238 -5.3427 2.00000 239 -5.2868 2.00000 240 -5.2780 2.00000 241 -5.1928 2.00000 242 -5.1836 2.00000 243 -5.1726 2.00000 244 -5.1644 2.00000 245 -5.1573 2.00000 246 -5.1195 2.00000 247 -5.1187 2.00000 248 -5.0999 2.00000 249 -5.0858 2.00000 250 -5.0560 2.00000 251 -5.0445 2.00000 252 -5.0207 2.00000 253 -5.0154 2.00000 254 -4.9684 2.00000 255 -4.9191 2.00000 256 -4.9146 2.00000 257 -4.8890 2.00000 258 -4.8805 2.00000 259 -4.8239 2.00000 260 -4.8064 2.00000 261 -4.7842 2.00000 262 -4.7564 2.00000 263 -4.7398 2.00000 264 -4.7068 2.00000 265 -4.6939 2.00000 266 -4.5747 2.00000 267 -4.4719 2.00000 268 -4.3518 2.00000 269 -3.8484 2.00000 270 -3.6834 2.00000 271 -3.6586 2.00000 272 -3.5201 2.00000 273 -3.1440 2.00000 274 -3.0919 2.00000 275 -3.0824 2.00000 276 -3.0641 2.00000 277 -3.0100 2.00000 278 -2.9406 2.00000 279 -2.9399 2.00000 280 -2.9184 2.00000 281 -0.0707 0.00000 282 -0.0378 0.00000 283 0.5467 0.00000 284 0.7205 0.00000 285 0.7492 0.00000 286 0.9026 0.00000 287 0.9298 0.00000 288 1.2195 0.00000 289 1.6067 0.00000 290 1.7074 0.00000 291 1.7218 0.00000 292 1.7695 0.00000 293 1.8640 0.00000 294 1.8910 0.00000 295 1.9728 0.00000 296 2.0755 0.00000 297 2.1153 0.00000 298 2.1465 0.00000 299 2.2226 0.00000 300 2.3475 0.00000 301 2.3746 0.00000 302 2.4188 0.00000 303 2.5108 0.00000 304 2.5500 0.00000 305 2.5873 0.00000 306 2.6371 0.00000 307 2.6871 0.00000 308 2.6889 0.00000 309 2.7692 0.00000 310 2.7938 0.00000 311 2.8297 0.00000 312 2.8913 0.00000 313 2.9130 0.00000 314 2.9927 0.00000 315 3.0320 0.00000 316 3.0748 0.00000 317 3.1605 0.00000 318 3.1704 0.00000 319 3.2163 0.00000 320 3.2215 0.00000 321 3.2375 0.00000 322 3.2624 0.00000 323 3.2693 0.00000 324 3.3545 0.00000 325 3.3852 0.00000 326 3.4174 0.00000 327 3.4475 0.00000 328 3.4683 0.00000 329 3.5290 0.00000 330 3.5738 0.00000 331 3.6021 0.00000 332 3.6429 0.00000 333 3.6713 0.00000 334 3.7217 0.00000 335 3.7413 0.00000 336 3.7509 0.00000 337 3.7706 0.00000 338 3.7932 0.00000 339 3.8007 0.00000 340 3.8100 0.00000 341 3.8656 0.00000 342 3.8927 0.00000 343 3.9064 0.00000 344 3.9214 0.00000 345 3.9659 0.00000 346 4.0421 0.00000 347 4.0504 0.00000 348 4.0724 0.00000 349 4.1055 0.00000 350 4.1117 0.00000 351 4.1568 0.00000 352 4.1676 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.093 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.093 -1.337 0.000 0.003 -0.002 0.000 0.003 -0.002 0.000 0.000 -18.260 0.000 -0.000 -17.961 0.000 -0.000 0.001 0.003 0.000 -18.265 0.007 0.000 -17.966 0.007 -0.001 -0.002 -0.000 0.007 -18.257 -0.000 0.007 -17.958 0.000 0.000 -17.961 0.000 -0.000 -17.659 0.000 -0.000 0.001 0.003 0.000 -17.966 0.007 0.000 -17.664 0.007 -0.001 -0.002 -0.000 0.007 -17.958 -0.000 0.007 -17.657 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 0.000 0.000 0.002 0.000 -0.000 0.002 0.000 -0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.006 0.001 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.021 0.000 -0.048 0.022 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.197 0.000 -0.226 0.092 0.000 0.191 -0.077 0.000 0.000 -0.008 0.008 0.000 0.000 0.000 3.155 0.000 0.000 -1.143 0.000 0.000 0.057 -0.039 0.000 0.000 0.000 0.047 -0.226 0.000 2.622 0.365 0.000 -0.674 -0.293 0.000 0.000 -0.040 0.006 0.008 -0.021 0.092 0.000 0.365 3.160 0.000 -0.293 -1.129 0.000 0.000 -0.015 -0.025 -0.026 0.000 0.000 -1.143 0.000 0.000 1.141 0.000 0.000 -0.049 0.031 0.000 0.000 0.000 -0.048 0.191 0.000 -0.674 -0.293 0.000 0.735 0.224 0.000 0.000 0.031 -0.004 -0.007 0.022 -0.077 0.000 -0.293 -1.129 0.000 0.224 1.110 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.057 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.039 0.000 0.000 0.031 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.040 -0.015 0.000 0.031 0.012 0.000 0.000 0.005 -0.001 -0.001 -0.004 0.008 0.000 0.006 -0.025 0.000 -0.004 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.000 0.000 0.008 -0.026 0.000 -0.007 0.025 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130473 Edisp (eV): -9.53062 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127472.56768126762.55946************ 0.00000 0.00000 711.59453 Hartree136471.84118136454.62479************ -0.00000 -0.00000 441.96584 E(xc) -2505.56873 -2509.42993 -2506.60240 -0.00000 0.00000 2.13805 Local ************************254810.05775 0.00000 0.00000 -1104.41092 n-local -682.99825 -691.83612 -680.68611 0.00000 0.00000 -2.70956 augment 154.30393 170.06479 156.04736 0.00000 0.00000 -2.60671 Kinetic 10154.04729 10374.68885 10180.05287 -0.00000 -0.00000 -46.38997 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.70095 -11.20930 -8.36422 -0.00000 -0.00000 0.42515 ------------------------------------------------------------------------------------- Total -5.23842 -5.82327 -3.67309 0.00000 0.00000 0.00643 in kB -2.17766 -2.42079 -1.52694 0.00000 0.00000 0.00267 external pressure = -2.04 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.605E+02 -.524E-11 0.133E+04 0.599E+02 -.179E-13 -.133E+04 0.598E+00 0.000E+00 -.136E+01 -.154E-02 0.302E-12 0.564E-02 -.502E+02 -.334E-11 0.872E+03 0.497E+02 0.846E-14 -.869E+03 0.502E+00 0.000E+00 -.318E+01 0.200E-02 -.149E-11 0.312E-02 0.873E+02 -.649E+02 0.671E+03 -.875E+02 0.644E+02 -.668E+03 0.122E+00 0.390E+00 -.242E+01 0.438E-02 0.273E-02 0.112E-02 0.873E+02 0.649E+02 0.671E+03 -.875E+02 -.644E+02 -.668E+03 0.122E+00 -.390E+00 -.242E+01 0.438E-02 -.273E-02 0.112E-02 -.840E+02 0.114E-11 0.773E+03 0.837E+02 -.111E-13 -.772E+03 0.338E+00 0.000E+00 -.602E+00 -.946E-03 0.635E-12 0.130E-02 -.601E+02 0.190E-11 0.135E+04 0.588E+02 0.977E-14 -.134E+04 0.131E+01 0.000E+00 -.253E+01 0.125E-02 0.103E-11 -.909E-03 -.619E+01 -.454E+02 0.135E+04 0.733E+01 0.459E+02 -.135E+04 -.104E+01 -.428E+00 -.306E+01 -.221E-02 -.421E-02 0.810E-04 -.619E+01 0.454E+02 0.135E+04 0.733E+01 -.459E+02 -.135E+04 -.104E+01 0.428E+00 -.306E+01 -.221E-02 0.421E-02 0.810E-04 -.488E+01 0.212E+02 0.231E+03 0.459E+01 -.205E+02 -.229E+03 0.283E+00 -.638E+00 -.109E+01 -.418E-03 0.649E-03 0.339E-03 -.488E+01 -.212E+02 0.231E+03 0.459E+01 0.205E+02 -.229E+03 0.283E+00 0.638E+00 -.109E+01 -.418E-03 -.649E-03 0.339E-03 -.136E+02 0.638E+01 -.130E+03 0.136E+02 -.578E+01 0.132E+03 0.315E-01 -.598E+00 -.194E+01 -.129E-03 0.540E-03 0.872E-03 -.136E+02 -.638E+01 -.130E+03 0.136E+02 0.578E+01 0.132E+03 0.315E-01 0.598E+00 -.194E+01 -.129E-03 -.540E-03 0.872E-03 0.111E+02 -.566E-13 -.152E+03 -.114E+02 -.176E-13 0.154E+03 0.280E+00 0.000E+00 -.155E+01 -.568E-03 0.156E-12 -.829E-03 0.515E+01 -.295E-12 -.136E+03 -.484E+01 0.102E-13 0.137E+03 -.304E+00 0.000E+00 -.121E+01 -.338E-03 -.707E-13 0.784E-03 -.552E+00 0.189E+02 -.152E+03 0.276E+00 -.188E+02 0.154E+03 0.252E+00 -.982E-01 -.189E+01 0.773E-03 0.113E-02 -.260E-04 -.552E+00 -.189E+02 -.152E+03 0.276E+00 0.188E+02 0.154E+03 0.252E+00 0.982E-01 -.189E+01 0.773E-03 -.113E-02 -.260E-04 0.606E+01 0.265E+02 0.790E+02 -.625E+01 -.286E+02 -.750E+02 0.229E+00 0.207E+01 -.416E+01 -.361E-02 0.141E-02 0.133E-02 0.606E+01 -.265E+02 0.790E+02 -.625E+01 0.286E+02 -.750E+02 0.229E+00 -.207E+01 -.416E+01 -.361E-02 -.141E-02 0.133E-02 -.202E+01 0.128E+02 0.108E+03 0.341E+01 -.134E+02 -.108E+03 -.138E+01 0.595E+00 -.583E+00 0.203E-03 0.459E-02 0.439E-02 -.202E+01 -.128E+02 0.108E+03 0.341E+01 0.134E+02 -.108E+03 -.138E+01 -.595E+00 -.583E+00 0.203E-03 -.459E-02 0.439E-02 0.221E+02 0.428E+02 -.859E+03 -.205E+02 -.433E+02 0.866E+03 -.169E+01 0.542E+00 -.687E+01 -.942E-03 -.269E-02 -.339E-02 0.221E+02 -.428E+02 -.859E+03 -.205E+02 0.433E+02 0.866E+03 -.169E+01 -.542E+00 -.687E+01 -.942E-03 0.269E-02 -.339E-02 -.760E+01 0.159E+02 -.846E+03 0.840E+01 -.146E+02 0.853E+03 -.820E+00 -.135E+01 -.772E+01 -.269E-02 0.294E-02 0.610E-02 -.760E+01 -.159E+02 -.846E+03 0.840E+01 0.146E+02 0.853E+03 -.820E+00 0.135E+01 -.772E+01 -.269E-02 -.294E-02 0.610E-02 0.123E+02 0.143E-11 0.865E+03 -.121E+02 0.837E-14 -.865E+03 -.168E+00 0.000E+00 0.124E+00 -.274E-02 -.463E-12 0.627E-02 -.653E+02 0.566E-11 0.287E+03 0.654E+02 0.901E-14 -.286E+03 -.158E+00 0.000E+00 -.777E+00 -.186E-02 -.120E-11 0.375E-03 -.486E+02 -.546E+02 0.622E+03 0.490E+02 0.548E+02 -.621E+03 -.329E+00 -.237E+00 -.688E+00 0.208E-02 0.157E-02 0.111E-04 -.486E+02 0.546E+02 0.622E+03 0.490E+02 -.548E+02 -.621E+03 -.329E+00 0.237E+00 -.688E+00 0.208E-02 -.157E-02 0.111E-04 0.133E+02 0.634E-12 0.100E+04 -.127E+02 -.133E-13 -.100E+04 -.619E+00 0.000E+00 0.578E+00 -.449E-04 0.171E-11 -.382E-03 0.277E+02 0.162E-11 0.110E+04 -.282E+02 -.267E-14 -.110E+04 0.555E+00 0.000E+00 0.622E+00 0.147E-02 0.165E-11 -.150E-02 0.483E+02 -.334E+02 0.110E+04 -.488E+02 0.338E+02 -.110E+04 0.518E+00 -.407E+00 0.104E+01 0.261E-02 -.710E-02 0.290E-02 0.483E+02 0.334E+02 0.110E+04 -.488E+02 -.338E+02 -.110E+04 0.518E+00 0.407E+00 0.104E+01 0.261E-02 0.710E-02 0.290E-02 -.143E+03 -.140E+03 -.143E+03 0.169E+03 0.168E+03 0.161E+03 -.260E+02 -.286E+02 -.183E+02 -.872E-03 0.147E-01 0.686E-02 -.143E+03 0.140E+03 -.143E+03 0.169E+03 -.168E+03 0.161E+03 -.260E+02 0.286E+02 -.183E+02 -.872E-03 -.147E-01 0.686E-02 -.128E+03 0.246E+03 -.297E+02 0.155E+03 -.282E+03 0.355E+02 -.271E+02 0.359E+02 -.591E+01 -.103E-01 0.395E-02 0.121E-02 -.128E+03 -.246E+03 -.297E+02 0.155E+03 0.282E+03 0.355E+02 -.271E+02 -.359E+02 -.591E+01 -.103E-01 -.395E-02 0.121E-02 0.235E+03 0.639E+02 -.131E+03 -.277E+03 -.706E+02 0.146E+03 0.425E+02 0.672E+01 -.160E+02 -.508E-02 0.447E-02 0.182E-02 0.235E+03 -.639E+02 -.131E+03 -.277E+03 0.706E+02 0.146E+03 0.425E+02 -.672E+01 -.160E+02 -.508E-02 -.447E-02 0.182E-02 -.891E+02 -.199E+03 -.859E+02 0.103E+03 0.237E+03 0.976E+02 -.141E+02 -.380E+02 -.118E+02 -.198E-02 0.176E-02 0.372E-02 -.891E+02 0.199E+03 -.859E+02 0.103E+03 -.237E+03 0.976E+02 -.141E+02 0.380E+02 -.118E+02 -.198E-02 -.176E-02 0.372E-02 -.585E+02 0.215E+03 -.617E+02 0.659E+02 -.255E+03 0.731E+02 -.746E+01 0.400E+02 -.116E+02 0.113E-01 0.262E-02 0.112E-01 -.585E+02 -.215E+03 -.617E+02 0.659E+02 0.255E+03 0.731E+02 -.746E+01 -.400E+02 -.116E+02 0.113E-01 -.262E-02 0.112E-01 0.201E+03 -.365E+02 0.115E+02 -.238E+03 0.485E+02 -.447E+01 0.373E+02 -.121E+02 -.706E+01 -.668E-02 -.485E-02 0.390E-02 0.201E+03 0.365E+02 0.115E+02 -.238E+03 -.485E+02 -.447E+01 0.373E+02 0.121E+02 -.706E+01 -.668E-02 0.485E-02 0.390E-02 0.160E+02 -.191E+02 0.611E+03 -.214E+02 0.296E+02 -.644E+03 0.530E+01 -.104E+02 0.329E+02 -.524E-02 0.280E-02 -.416E-02 0.160E+02 0.191E+02 0.611E+03 -.214E+02 -.296E+02 -.644E+03 0.530E+01 0.104E+02 0.329E+02 -.524E-02 -.280E-02 -.416E-02 -.684E+02 0.175E+02 0.653E+03 0.764E+02 -.164E+02 -.695E+03 -.794E+01 -.113E+01 0.412E+02 -.370E-02 0.551E-02 0.221E-02 -.684E+02 -.175E+02 0.653E+03 0.764E+02 0.164E+02 -.695E+03 -.794E+01 0.113E+01 0.412E+02 -.370E-02 -.551E-02 0.221E-02 0.130E+03 0.166E-11 -.168E+03 -.934E+02 -.500E-14 0.184E+03 -.363E+02 0.000E+00 -.158E+02 0.102E-01 -.765E-12 -.557E-02 -.372E+02 0.440E+02 0.628E+03 0.597E+02 -.268E+02 -.634E+03 -.225E+02 -.172E+02 0.595E+01 0.437E-03 0.163E-01 0.128E-01 -.372E+02 -.440E+02 0.628E+03 0.597E+02 0.268E+02 -.634E+03 -.225E+02 0.172E+02 0.595E+01 0.437E-03 -.163E-01 0.128E-01 -.188E+03 -.112E+03 -.223E+03 0.210E+03 0.110E+03 0.259E+03 -.223E+02 0.229E+01 -.368E+02 0.218E-02 -.586E-02 0.186E-03 -.188E+03 0.112E+03 -.223E+03 0.210E+03 -.110E+03 0.259E+03 -.223E+02 -.229E+01 -.368E+02 0.218E-02 0.586E-02 0.186E-03 -.211E+02 0.156E+03 -.305E+03 -.748E+01 -.148E+03 0.331E+03 0.287E+02 -.770E+01 -.254E+02 -.172E-01 0.157E-01 -.398E-02 -.211E+02 -.156E+03 -.305E+03 -.748E+01 0.148E+03 0.331E+03 0.287E+02 0.770E+01 -.254E+02 -.172E-01 -.157E-01 -.398E-02 0.485E+02 0.672E+02 0.540E+03 -.584E+02 -.423E+02 -.556E+03 0.995E+01 -.249E+02 0.160E+02 -.679E-02 0.337E-02 -.462E-02 0.485E+02 -.672E+02 0.540E+03 -.584E+02 0.423E+02 -.556E+03 0.995E+01 0.249E+02 0.160E+02 -.679E-02 -.337E-02 -.462E-02 0.727E+02 -.250E+03 -.645E+03 -.829E+02 0.284E+03 0.633E+03 0.102E+02 -.345E+02 0.119E+02 -.423E-02 0.544E-02 0.707E-02 0.727E+02 0.250E+03 -.645E+03 -.829E+02 -.284E+03 0.633E+03 0.102E+02 0.345E+02 0.119E+02 -.423E-02 -.544E-02 0.707E-02 0.133E+03 0.288E+03 -.749E+03 -.149E+03 -.321E+03 0.743E+03 0.161E+02 0.336E+02 0.620E+01 0.136E-02 0.425E-03 -.659E-02 0.133E+03 -.288E+03 -.749E+03 -.149E+03 0.321E+03 0.743E+03 0.161E+02 -.336E+02 0.620E+01 0.136E-02 -.425E-03 -.659E-02 -.262E+03 0.217E+02 -.653E+03 0.298E+03 -.168E+02 0.640E+03 -.362E+02 -.494E+01 0.135E+02 -.882E-02 -.392E-02 -.248E-02 -.262E+03 -.217E+02 -.653E+03 0.298E+03 0.168E+02 0.640E+03 -.362E+02 0.494E+01 0.135E+02 -.882E-02 0.392E-02 -.248E-02 0.185E+03 -.197E+03 -.723E+03 -.206E+03 0.224E+03 0.715E+03 0.209E+02 -.278E+02 0.822E+01 -.294E-02 -.728E-02 -.134E-02 0.185E+03 0.197E+03 -.723E+03 -.206E+03 -.224E+03 0.715E+03 0.209E+02 0.278E+02 0.822E+01 -.294E-02 0.728E-02 -.134E-02 0.132E+03 0.221E+03 -.661E+03 -.149E+03 -.247E+03 0.650E+03 0.169E+02 0.266E+02 0.109E+02 -.458E-02 0.774E-02 0.917E-02 0.132E+03 -.221E+03 -.661E+03 -.149E+03 0.247E+03 0.650E+03 0.169E+02 -.266E+02 0.109E+02 -.458E-02 -.774E-02 0.917E-02 -.280E+03 0.548E+02 -.749E+03 0.320E+03 -.622E+02 0.744E+03 -.400E+02 0.738E+01 0.501E+01 -.774E-02 0.472E-02 0.747E-03 -.280E+03 -.548E+02 -.749E+03 0.320E+03 0.622E+02 0.744E+03 -.400E+02 -.738E+01 0.501E+01 -.774E-02 -.472E-02 0.747E-03 0.279E+00 0.484E+02 -.125E+04 0.426E+01 -.473E+02 0.131E+04 -.456E+01 -.116E+01 -.531E+02 0.338E-02 -.473E-02 -.515E-02 0.279E+00 -.484E+02 -.125E+04 0.426E+01 0.473E+02 0.131E+04 -.456E+01 0.116E+01 -.531E+02 0.338E-02 0.473E-02 -.515E-02 0.336E+02 0.196E+02 -.125E+04 -.410E+02 -.204E+02 0.130E+04 0.740E+01 0.733E+00 -.536E+02 0.249E-04 -.325E-02 0.129E-01 0.336E+02 -.196E+02 -.125E+04 -.410E+02 0.204E+02 0.130E+04 0.740E+01 -.733E+00 -.536E+02 0.249E-04 0.325E-02 0.129E-01 -.128E+03 0.124E-11 -.594E+03 0.967E+02 -.900E-14 0.576E+03 0.313E+02 0.000E+00 0.183E+02 0.476E-02 0.569E-12 0.227E-01 0.138E+03 -.115E-11 -.260E+03 -.103E+03 0.132E-13 0.268E+03 -.356E+02 0.000E+00 -.864E+01 0.406E-02 0.994E-12 0.134E-02 -.145E+03 0.176E-11 -.570E+03 0.114E+03 -.871E-14 0.560E+03 0.306E+02 0.000E+00 0.106E+02 0.206E-02 0.294E-12 -.113E-01 -.177E+01 -.650E+02 0.901E+03 -.639E+01 0.974E+02 -.907E+03 0.818E+01 -.324E+02 0.574E+01 0.462E-04 0.516E-03 -.121E-02 -.177E+01 0.650E+02 0.901E+03 -.639E+01 -.974E+02 -.907E+03 0.818E+01 0.324E+02 0.574E+01 0.462E-04 -.516E-03 -.121E-02 0.124E+03 -.128E+03 -.570E+03 -.123E+03 0.127E+03 0.532E+03 -.898E+00 0.117E+01 0.383E+02 -.233E-03 0.831E-02 0.856E-02 0.124E+03 0.128E+03 -.570E+03 -.123E+03 -.127E+03 0.532E+03 -.898E+00 -.117E+01 0.383E+02 -.233E-03 -.831E-02 0.856E-02 0.101E+03 0.167E+03 -.542E+03 -.109E+03 -.168E+03 0.507E+03 0.766E+01 0.130E+01 0.355E+02 -.459E-02 0.112E-02 -.619E-02 0.101E+03 -.167E+03 -.542E+03 -.109E+03 0.168E+03 0.507E+03 0.766E+01 -.130E+01 0.355E+02 -.459E-02 -.112E-02 -.619E-02 0.144E+02 0.523E+01 0.864E+03 0.672E+01 0.445E+01 -.840E+03 -.211E+02 -.966E+01 -.237E+02 0.599E-02 -.426E-02 -.252E-02 0.144E+02 -.523E+01 0.864E+03 0.672E+01 -.445E+01 -.840E+03 -.211E+02 0.966E+01 -.237E+02 0.599E-02 0.426E-02 -.252E-02 0.616E+02 0.181E-11 0.275E+03 -.387E+02 -.666E-14 -.243E+03 -.229E+02 0.000E+00 -.321E+02 0.525E-02 -.117E-11 -.280E-02 -.134E+03 0.353E-13 -.945E+03 0.138E+03 -.797E-15 0.906E+03 -.402E+01 0.000E+00 0.398E+02 0.393E-01 0.233E-12 0.304E-03 0.413E+02 0.126E-12 0.879E+02 -.432E+02 -.133E-14 -.962E+02 0.179E+01 0.000E+00 0.831E+01 0.628E-03 -.982E-13 0.296E-04 0.904E+02 -.507E-12 -.909E+02 -.976E+02 0.630E-15 0.955E+02 0.715E+01 0.000E+00 -.458E+01 0.105E-04 -.132E-12 0.166E-03 0.538E+02 0.955E+01 0.149E+03 -.596E+02 -.971E+01 -.153E+03 0.580E+01 0.136E+00 0.373E+01 -.567E-04 0.129E-02 0.508E-03 0.538E+02 -.955E+01 0.149E+03 -.596E+02 0.971E+01 -.153E+03 0.580E+01 -.136E+00 0.373E+01 -.567E-04 -.129E-02 0.508E-03 -.949E+00 0.528E+02 0.305E+02 0.743E+00 -.580E+02 -.253E+02 0.192E+00 0.521E+01 -.520E+01 0.126E-03 0.134E-02 0.603E-03 -.949E+00 -.528E+02 0.305E+02 0.743E+00 0.580E+02 -.253E+02 0.192E+00 -.521E+01 -.520E+01 0.126E-03 -.134E-02 0.603E-03 -.424E+02 -.692E+01 0.730E+02 0.452E+02 0.530E+01 -.806E+02 -.279E+01 0.167E+01 0.756E+01 0.232E-03 -.217E-04 0.321E-03 -.424E+02 0.692E+01 0.730E+02 0.452E+02 -.530E+01 -.806E+02 -.279E+01 -.167E+01 0.756E+01 0.232E-03 0.217E-04 0.321E-03 0.202E+02 -.441E+02 -.181E+02 -.272E+02 0.474E+02 0.175E+02 0.707E+01 -.334E+01 0.544E+00 -.382E-03 -.253E-04 0.489E-04 0.202E+02 0.441E+02 -.181E+02 -.272E+02 -.474E+02 0.175E+02 0.707E+01 0.334E+01 0.544E+00 -.382E-03 0.253E-04 0.489E-04 -.642E+02 0.269E+02 -.662E+02 0.720E+02 -.259E+02 0.680E+02 -.781E+01 -.105E+01 -.181E+01 -.269E-04 0.137E-02 0.102E-03 -.642E+02 -.269E+02 -.662E+02 0.720E+02 0.259E+02 0.680E+02 -.781E+01 0.105E+01 -.181E+01 -.269E-04 -.137E-02 0.102E-03 -.459E+01 0.515E+02 0.527E+02 0.386E+01 -.554E+02 -.600E+02 0.770E+00 0.384E+01 0.730E+01 -.109E-02 0.135E-02 0.152E-03 -.459E+01 -.515E+02 0.527E+02 0.386E+01 0.554E+02 -.600E+02 0.770E+00 -.384E+01 0.730E+01 -.109E-02 -.135E-02 0.152E-03 0.883E+01 0.885E+02 0.977E+02 -.892E+01 -.964E+02 -.990E+02 0.974E-01 0.786E+01 0.132E+01 -.509E-03 0.600E-03 -.892E-04 0.883E+01 -.885E+02 0.977E+02 -.892E+01 0.964E+02 -.990E+02 0.974E-01 -.786E+01 0.132E+01 -.509E-03 -.600E-03 -.892E-04 -.149E+02 0.299E+01 0.139E+02 0.184E+02 -.181E+01 -.784E+01 -.347E+01 -.118E+01 -.598E+01 -.450E-03 0.293E-03 -.162E-04 -.149E+02 -.299E+01 0.139E+02 0.184E+02 0.181E+01 -.784E+01 -.347E+01 0.118E+01 -.598E+01 -.450E-03 -.293E-03 -.162E-04 -.353E+02 -.520E-12 -.219E+03 0.361E+02 0.179E-14 0.227E+03 -.795E+00 0.000E+00 -.850E+01 0.519E-04 0.548E-13 0.134E-02 -.940E+02 -.331E-12 -.561E+02 0.102E+03 -.207E-15 0.526E+02 -.775E+01 0.000E+00 0.356E+01 0.886E-03 -.223E-13 0.142E-02 0.441E+02 0.172E-12 0.530E+02 -.469E+02 -.444E-15 -.607E+02 0.276E+01 0.000E+00 0.763E+01 0.569E-03 0.644E-13 0.301E-03 -.396E+02 -.403E-12 -.180E+03 0.406E+02 0.273E-14 0.187E+03 -.953E+00 0.000E+00 -.698E+01 0.122E-02 0.655E-13 -.100E-04 0.935E+02 0.163E-12 -.115E+03 -.100E+03 0.132E-14 0.120E+03 0.669E+01 0.000E+00 -.519E+01 0.366E-03 0.278E-12 0.155E-03 -.105E+03 0.170E-12 -.536E+02 0.113E+03 0.388E-15 0.500E+02 -.767E+01 0.000E+00 0.366E+01 0.582E-04 0.176E-13 -.302E-03 -.505E+02 0.219E+02 0.966E+02 0.556E+02 -.243E+02 -.929E+02 -.507E+01 0.234E+01 -.379E+01 -.145E-03 -.504E-04 -.175E-03 -.505E+02 -.219E+02 0.966E+02 0.556E+02 0.243E+02 -.929E+02 -.507E+01 -.234E+01 -.379E+01 -.145E-03 0.504E-04 -.175E-03 0.199E+02 0.491E+02 0.193E+03 -.219E+02 -.552E+02 -.197E+03 0.210E+01 0.611E+01 0.398E+01 -.460E-04 0.932E-05 -.868E-04 0.199E+02 -.491E+02 0.193E+03 -.219E+02 0.552E+02 -.197E+03 0.210E+01 -.611E+01 0.398E+01 -.460E-04 -.932E-05 -.868E-04 0.631E+02 -.193E+02 -.165E+03 -.698E+02 0.175E+02 0.170E+03 0.669E+01 0.182E+01 -.438E+01 0.106E-04 0.666E-03 0.650E-03 0.631E+02 0.193E+02 -.165E+03 -.698E+02 -.175E+02 0.170E+03 0.669E+01 -.182E+01 -.438E+01 0.106E-04 -.666E-03 0.650E-03 -.938E+01 -.463E+02 -.162E+03 0.151E+02 0.497E+02 0.166E+03 -.574E+01 -.340E+01 -.387E+01 -.248E-03 0.250E-03 0.136E-03 -.938E+01 0.463E+02 -.162E+03 0.151E+02 -.497E+02 0.166E+03 -.574E+01 0.340E+01 -.387E+01 -.248E-03 -.250E-03 0.136E-03 0.442E+02 0.155E+02 -.190E+03 -.487E+02 -.128E+02 0.196E+03 0.453E+01 -.268E+01 -.627E+01 -.538E-03 0.442E-03 -.258E-03 0.442E+02 -.155E+02 -.190E+03 -.487E+02 0.128E+02 0.196E+03 0.453E+01 0.268E+01 -.627E+01 -.538E-03 -.442E-03 -.258E-03 -.117E+02 0.500E+02 -.133E+03 0.173E+02 -.531E+02 0.136E+03 -.561E+01 0.316E+01 -.219E+01 -.261E-03 0.416E-03 0.321E-03 -.117E+02 -.500E+02 -.133E+03 0.173E+02 0.531E+02 0.136E+03 -.561E+01 -.316E+01 -.219E+01 -.261E-03 -.416E-03 0.321E-03 0.178E+02 0.694E+02 0.167E+03 -.191E+02 -.769E+02 -.169E+03 0.128E+01 0.755E+01 0.167E+01 0.412E-03 -.579E-04 0.703E-05 0.178E+02 -.694E+02 0.167E+03 -.191E+02 0.769E+02 -.169E+03 0.128E+01 -.755E+01 0.167E+01 0.412E-03 0.579E-04 0.703E-05 0.458E+02 -.372E+02 0.198E+03 -.502E+02 0.420E+02 -.202E+03 0.441E+01 -.490E+01 0.434E+01 0.401E-03 -.505E-03 -.765E-04 0.458E+02 0.372E+02 0.198E+03 -.502E+02 -.420E+02 -.202E+03 0.441E+01 0.490E+01 0.434E+01 0.401E-03 0.505E-03 -.765E-04 -.170E+02 0.991E-13 0.146E+03 0.198E+02 0.366E-14 -.153E+03 -.278E+01 0.000E+00 0.678E+01 0.324E-03 -.291E-13 0.241E-03 0.639E+02 -.368E-12 -.206E+03 -.714E+02 -.171E-14 0.210E+03 0.750E+01 0.000E+00 -.397E+01 0.139E-02 -.503E-13 0.101E-02 0.849E+02 -.397E-12 0.522E+02 -.931E+02 0.344E-14 -.528E+02 0.822E+01 0.000E+00 0.561E+00 0.235E-03 -.202E-12 -.225E-03 -.813E+02 0.152E-12 -.209E+03 0.877E+02 -.115E-15 0.215E+03 -.640E+01 0.000E+00 -.562E+01 0.207E-02 0.270E-13 -.139E-02 ----------------------------------------------------------------------------------------------- 0.678E+02 0.299E-10 0.131E+03 0.682E-12 -.374E-13 0.838E-11 -.677E+02 0.000E+00 -.131E+03 -.676E-01 0.484E-11 0.141E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.94526 8.02780 1.56005 0.003538 0.000000 -0.009214 4.45572 8.02780 4.08546 0.000524 0.000000 -0.011446 5.58964 13.19965 4.55947 -0.004665 -0.006628 0.004031 5.58964 2.85595 4.55947 -0.004665 0.006628 0.004031 0.02452 0.00000 4.20722 0.002403 0.000000 -0.006452 3.41590 0.00000 1.34246 0.001491 0.000000 -0.000410 2.87228 4.95230 2.18108 0.006897 0.000158 -0.002209 2.87228 11.10330 2.18108 0.006897 -0.000158 -0.002209 8.87926 12.17852 3.26271 -0.013870 0.003425 -0.007837 8.87926 3.87708 3.26271 -0.013870 -0.003425 -0.007837 1.39811 12.19115 7.97775 -0.018708 0.000175 -0.007423 1.39811 3.86445 7.97775 -0.018708 -0.000175 -0.007423 8.39608 0.00000 8.23636 -0.011813 0.000000 -0.014282 3.46203 8.02780 7.97680 0.011520 0.000000 0.026957 6.16408 11.80168 8.21241 -0.010861 -0.009639 -0.004090 6.16408 4.25392 8.21241 -0.010861 0.009639 -0.004090 8.52995 13.35393 6.15748 0.019465 -0.015152 0.002186 8.52995 2.70167 6.15748 0.019465 0.015152 0.002186 3.78748 10.75279 5.94311 0.004070 0.026821 -0.017177 3.78748 5.30281 5.94311 0.004070 -0.026821 -0.017177 8.52500 13.28232 9.90232 0.017539 -0.010120 0.014152 8.52500 2.77328 9.90232 0.017539 0.010120 0.014152 3.56566 10.76224 9.81535 0.011576 -0.015105 0.006843 3.56566 5.29336 9.81535 0.011576 0.015105 0.006843 1.37966 8.02780 2.78567 -0.002791 0.000000 -0.005195 7.54969 8.02780 4.89764 -0.001115 0.000000 0.004856 2.76753 14.11975 3.69239 0.002917 0.000674 0.003659 2.76753 1.93585 3.69239 0.002917 -0.000674 0.003659 6.45524 0.00000 1.99378 -0.007831 0.000000 0.011520 0.41425 0.00000 1.02559 -0.003619 0.000000 0.001680 5.69462 5.70876 1.17432 -0.005287 -0.001509 0.006060 5.69462 10.34684 1.17432 -0.005287 0.001509 0.006060 4.75336 11.66078 6.59836 0.005427 0.011121 0.006951 4.75336 4.39482 6.59836 0.005427 -0.011121 0.006951 9.49289 12.28078 6.44507 0.020482 -0.011880 -0.006463 9.49289 3.77482 6.44507 0.020482 0.011880 -0.006463 7.18947 13.05320 6.66169 -0.016750 0.006864 0.004885 7.18947 3.00240 6.66169 -0.016750 -0.006864 0.004885 9.03328 14.67969 6.61448 -0.013860 0.010056 -0.019518 9.03328 1.37591 6.61448 -0.013860 -0.010056 -0.019518 3.96433 9.35843 6.40494 -0.013046 -0.000054 -0.012782 3.96433 6.69717 6.40494 -0.013046 0.000054 -0.012782 2.37947 11.22617 6.19374 0.017650 -0.011092 0.005646 2.37947 4.82943 6.19374 0.017650 0.011092 0.005646 8.41969 13.48167 4.62939 0.005512 0.012738 0.021731 8.41969 2.57393 4.62939 0.005512 -0.012738 0.021731 4.03589 10.78116 4.46313 -0.005607 -0.013709 0.020819 4.03589 5.27444 4.46313 -0.005607 0.013709 0.020819 1.49534 8.02780 7.11917 -0.020852 0.000000 -0.013163 7.80414 10.49330 3.20019 -0.014436 0.001862 0.004732 7.80414 5.56230 3.20019 -0.014436 -0.001862 0.004732 2.08943 14.03009 7.10703 0.000014 -0.010361 -0.002014 2.08943 2.02551 7.10703 0.000014 0.010361 -0.002014 7.30131 10.13093 7.50262 0.015401 0.001766 0.007812 7.30131 5.92467 7.50262 0.015401 -0.001766 0.007812 0.80624 10.99552 4.00785 0.012619 -0.017669 0.019474 0.80624 5.06008 4.00785 0.012619 0.017669 0.019474 2.97198 11.99280 9.16118 -0.004590 0.012315 0.001217 2.97198 4.06280 9.16118 -0.004590 -0.012315 0.001217 7.75065 12.06832 9.43230 -0.023391 -0.001944 -0.004392 7.75065 3.98728 9.43230 -0.023391 0.001944 -0.004392 0.24522 13.24320 9.20660 -0.000106 0.018853 0.002559 0.24522 2.81240 9.20660 -0.000106 -0.018853 0.002559 7.77435 14.50794 9.38211 0.001858 -0.015064 -0.004596 7.77435 1.54766 9.38211 0.001858 0.015064 -0.004596 2.85095 9.56737 9.15191 0.005030 0.008919 -0.003246 2.85095 6.48823 9.15191 0.005030 -0.008919 -0.003246 5.00138 10.71184 9.42006 -0.002600 -0.010758 0.004889 5.00138 5.34376 9.42006 -0.002600 0.010758 0.004889 8.64690 13.32437 11.33655 -0.001903 0.002823 -0.005072 8.64690 2.73123 11.33655 -0.001903 -0.002823 -0.005072 3.36662 10.74246 11.23789 -0.000729 -0.002289 0.002181 3.36662 5.31314 11.23789 -0.000729 0.002289 0.002181 5.35486 8.02780 8.70551 0.023530 0.000000 -0.031457 6.51625 0.00000 7.33351 -0.018816 0.000000 -0.007618 0.74460 0.00000 8.82050 0.012495 0.000000 0.002862 0.59081 2.95826 2.00728 0.007750 -0.007212 0.002629 0.59081 13.09734 2.00728 0.007750 0.007212 0.002629 5.28625 13.63061 8.72492 -0.001888 0.007469 0.003269 5.28625 2.42499 8.72492 -0.001888 -0.007469 0.003269 0.42223 10.38833 8.62316 0.008984 0.006873 -0.004016 0.42223 5.66727 8.62316 0.008984 -0.006873 -0.004016 7.29279 3.11303 2.06434 0.002898 0.009382 0.015911 7.29279 12.94257 2.06434 0.002898 -0.009382 0.015911 5.34090 0.00000 4.81547 0.006745 0.000000 0.003413 0.95904 0.00000 11.40279 -0.027011 0.000000 -0.005915 1.26824 8.02780 6.17749 0.005636 0.000000 -0.015261 0.66323 8.02780 7.62074 -0.008249 0.000000 0.030530 6.95250 10.45647 2.65801 0.011760 -0.003316 -0.007441 6.95250 5.59913 2.65801 0.011760 0.003316 -0.007441 7.76213 9.77780 3.89603 0.009153 0.003934 -0.011786 7.76213 6.27780 3.89603 0.009153 -0.003934 -0.011786 2.39678 13.84052 6.19851 -0.000063 0.000290 -0.001113 2.39678 2.21508 6.19851 -0.000063 -0.000290 -0.001113 1.19770 14.44715 7.00236 0.002445 0.006269 0.002751 1.19770 1.60845 7.00236 0.002445 -0.006269 0.002751 8.25987 10.24689 7.69645 0.013655 0.007376 0.011611 8.25987 5.80871 7.69645 0.013655 -0.007376 0.011611 7.23363 9.68441 6.63864 0.004596 -0.008487 -0.015736 7.23363 6.37119 6.63864 0.004596 0.008487 -0.015736 0.79987 10.02229 3.85453 -0.005119 -0.000140 -0.010550 0.79987 6.03331 3.85453 -0.005119 0.000140 -0.010550 1.31699 11.14448 4.87096 0.002783 0.017763 0.000409 1.31699 4.91112 4.87096 0.002783 -0.017763 0.000409 5.46667 8.02780 9.67012 0.004627 0.000000 0.001485 6.24215 8.02780 8.31530 -0.025257 0.000000 0.007928 6.16809 0.00000 6.41724 0.014312 0.000000 -0.015902 0.89722 0.00000 9.81723 -0.014213 0.000000 0.010827 5.73791 0.00000 7.91491 0.006649 0.000000 0.022007 1.62030 0.00000 8.40762 0.005834 0.000000 -0.006558 1.34994 2.59938 2.57659 -0.008661 0.002682 -0.007496 1.34994 13.45622 2.57659 -0.008661 -0.002682 -0.007496 0.31911 2.14629 1.49571 -0.002783 0.002172 -0.002722 0.31911 13.90931 1.49571 -0.002783 -0.002172 -0.002722 4.50342 13.42273 9.27806 -0.004263 -0.013779 -0.003901 4.50342 2.63287 9.27806 -0.004263 0.013779 -0.003901 6.00832 14.06452 9.25230 0.002719 0.001546 -0.003086 6.00832 1.99108 9.25230 0.002719 -0.001546 -0.003086 9.49816 10.70266 9.39060 -0.002252 0.003011 0.007724 9.49816 5.35294 9.39060 -0.002252 -0.003011 0.007724 1.25914 9.92632 8.97042 0.002778 -0.006259 -0.000665 1.25914 6.12928 8.97042 0.002778 0.006259 -0.000665 7.11518 2.16580 1.83834 -0.002575 0.003329 -0.003511 7.11518 13.88980 1.83834 -0.002575 -0.003329 -0.003511 6.73123 3.70862 1.51155 -0.005563 -0.002673 -0.006775 6.73123 12.34698 1.51155 -0.005563 0.002673 -0.006775 5.69529 0.00000 3.88106 -0.006657 0.000000 -0.000070 0.11384 0.00000 11.88246 -0.013841 0.000000 -0.010032 4.36720 0.00000 4.72710 -0.000505 0.000000 -0.003449 1.67112 0.00000 12.05847 -0.001539 0.000000 0.015333 ----------------------------------------------------------------------------------- total drift: -0.035667 0.000000 0.018443 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4727680284 eV energy without entropy= -680.4727680284 energy(sigma->0) = -680.47276803 d Force = 0.2592960E-03[ 0.251E-03, 0.268E-03] d Energy = 0.2907460E-03-0.315E-04 d Force = 0.2119265E+01[ 0.212E+01, 0.212E+01] d Ewald = 0.2119265E+01 0.734E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.9692913E-04 (-0.2607419E-01) number of electron 560.0000003 magnetization augmentation part 34.9609462 magnetization free energy = -0.670942248178E+03 energy without entropy= -0.670942248178E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4883067E-03 (-0.5494380E-03) number of electron 560.0000003 magnetization augmentation part 34.9608291 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9896 0.9896 free energy = -0.670942736484E+03 energy without entropy= -0.670942736484E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2506738E-04 (-0.1219122E-04) number of electron 560.0000003 magnetization augmentation part 34.9608819 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5150 1.0102 2.0198 free energy = -0.670942711417E+03 energy without entropy= -0.670942711417E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1353947E-05 (-0.1008968E-04) number of electron 560.0000003 magnetization augmentation part 34.9610113 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3471 2.2638 0.8887 0.8887 free energy = -0.670942710063E+03 energy without entropy= -0.670942710063E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.7643248E-06 (-0.1679592E-05) number of electron 560.0000003 magnetization augmentation part 34.9610113 magnetization free energy = -0.670942710827E+03 energy without entropy= -0.670942710827E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0889 2 -39.8108 3 -39.5918 4 -39.5918 5 -39.9277 6 -40.5837 7 -40.4960 8 -40.4960 9 -44.2118 10 -44.2118 11 -42.4041 12 -42.4041 13 -42.3467 14 -42.3723 15 -42.3200 16 -42.3200 17 -99.0871 18 -99.0871 19 -98.7372 20 -98.7372 21 -97.1150 22 -97.1150 23 -97.2124 24 -97.2124 25 -98.1723 26 -98.3695 27 -98.1922 28 -98.1922 29 -98.1005 30 -97.5047 31 -98.1234 32 -98.1234 33 -78.2759 34 -78.2759 35 -78.5334 36 -78.5334 37 -78.5340 38 -78.5340 39 -78.7029 40 -78.7029 41 -78.2897 42 -78.2897 43 -78.4233 44 -78.4233 45 -78.9837 46 -78.9837 47 -78.2589 48 -78.2589 49 -79.4019 50 -80.3032 51 -80.3032 52 -78.9235 53 -78.9235 54 -79.0275 55 -79.0275 56 -79.9934 57 -79.9934 58 -77.0257 59 -77.0257 60 -76.8956 61 -76.8956 62 -76.8381 63 -76.8381 64 -77.0065 65 -77.0065 66 -77.1919 67 -77.1919 68 -76.9230 69 -76.9230 70 -76.1913 71 -76.1913 72 -76.2868 73 -76.2868 74 -78.5312 75 -78.6548 76 -77.9883 77 -80.2099 78 -80.2099 79 -78.1596 80 -78.1596 81 -78.5336 82 -78.5336 83 -80.3598 84 -80.3598 85 -79.5823 86 -77.9414 87 -43.4610 88 -43.2326 89 -43.3173 90 -43.3173 91 -43.5375 92 -43.5375 93 -42.7879 94 -42.7879 95 -42.4278 96 -42.4278 97 -42.4374 98 -42.4374 99 -42.9174 100 -42.9174 101 -43.6413 102 -43.6413 103 -42.6502 104 -42.6502 105 -42.3514 106 -42.4831 107 -42.3693 108 -40.8689 109 -42.5916 110 -42.2797 111 -43.2193 112 -43.2193 113 -43.4006 114 -43.4006 115 -41.7516 116 -41.7516 117 -41.4513 118 -41.4513 119 -42.1559 120 -42.1559 121 -41.3576 122 -41.3576 123 -43.6807 124 -43.6807 125 -43.7843 126 -43.7843 127 -42.9208 128 -41.7323 129 -43.4526 130 -42.0207 E-fermi : -2.6605 XC(G=0): -3.8771 alpha+bet : -3.0568 Fermi energy: -2.6604522756 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7897 2.00000 2 -33.2987 2.00000 3 -33.2182 2.00000 4 -33.2182 2.00000 5 -32.6435 2.00000 6 -32.5385 2.00000 7 -32.3344 2.00000 8 -32.3339 2.00000 9 -27.5200 2.00000 10 -27.5129 2.00000 11 -27.1032 2.00000 12 -27.0952 2.00000 13 -25.5721 2.00000 14 -25.5658 2.00000 15 -25.4585 2.00000 16 -25.4529 2.00000 17 -24.9969 2.00000 18 -24.9950 2.00000 19 -24.7917 2.00000 20 -24.7888 2.00000 21 -24.7554 2.00000 22 -24.7535 2.00000 23 -24.5137 2.00000 24 -24.5119 2.00000 25 -24.2544 2.00000 26 -24.1232 2.00000 27 -23.7509 2.00000 28 -23.7207 2.00000 29 -23.7071 2.00000 30 -23.6918 2.00000 31 -23.4129 2.00000 32 -23.3635 2.00000 33 -23.3503 2.00000 34 -23.3161 2.00000 35 -23.3137 2.00000 36 -23.2542 2.00000 37 -23.2076 2.00000 38 -23.1927 2.00000 39 -23.0954 2.00000 40 -23.0887 2.00000 41 -23.0268 2.00000 42 -22.9664 2.00000 43 -22.9090 2.00000 44 -22.8948 2.00000 45 -22.8526 2.00000 46 -22.7740 2.00000 47 -22.7706 2.00000 48 -22.7515 2.00000 49 -22.7507 2.00000 50 -22.4095 2.00000 51 -21.4900 2.00000 52 -21.4801 2.00000 53 -21.4215 2.00000 54 -21.4176 2.00000 55 -21.3693 2.00000 56 -21.3514 2.00000 57 -21.3319 2.00000 58 -21.3099 2.00000 59 -21.2779 2.00000 60 -21.2682 2.00000 61 -21.2450 2.00000 62 -21.2312 2.00000 63 -18.0010 2.00000 64 -17.8944 2.00000 65 -17.8254 2.00000 66 -17.7766 2.00000 67 -17.7593 2.00000 68 -17.6742 2.00000 69 -17.6584 2.00000 70 -17.3055 2.00000 71 -17.2301 2.00000 72 -17.1751 2.00000 73 -17.1394 2.00000 74 -16.8270 2.00000 75 -16.7814 2.00000 76 -16.7613 2.00000 77 -16.7350 2.00000 78 -16.7202 2.00000 79 -16.7117 2.00000 80 -16.6477 2.00000 81 -16.6461 2.00000 82 -16.5369 2.00000 83 -16.1703 2.00000 84 -16.1596 2.00000 85 -16.0740 2.00000 86 -16.0713 2.00000 87 -16.0392 2.00000 88 -16.0201 2.00000 89 -15.8964 2.00000 90 -15.8788 2.00000 91 -15.8572 2.00000 92 -15.8496 2.00000 93 -15.8378 2.00000 94 -15.8324 2.00000 95 -13.4810 2.00000 96 -13.3256 2.00000 97 -13.1998 2.00000 98 -13.1179 2.00000 99 -13.0009 2.00000 100 -12.8287 2.00000 101 -12.6524 2.00000 102 -12.5546 2.00000 103 -12.4062 2.00000 104 -12.3573 2.00000 105 -12.2357 2.00000 106 -12.2216 2.00000 107 -12.1868 2.00000 108 -12.0460 2.00000 109 -11.8513 2.00000 110 -11.8391 2.00000 111 -11.7362 2.00000 112 -11.6724 2.00000 113 -11.6631 2.00000 114 -11.6059 2.00000 115 -11.5470 2.00000 116 -11.3588 2.00000 117 -11.3206 2.00000 118 -11.1642 2.00000 119 -11.0958 2.00000 120 -11.0281 2.00000 121 -10.9679 2.00000 122 -10.9568 2.00000 123 -10.8934 2.00000 124 -10.8509 2.00000 125 -10.7622 2.00000 126 -10.7554 2.00000 127 -10.7044 2.00000 128 -10.6623 2.00000 129 -10.5964 2.00000 130 -10.5883 2.00000 131 -10.5019 2.00000 132 -10.4142 2.00000 133 -10.4124 2.00000 134 -10.2146 2.00000 135 -10.1712 2.00000 136 -10.0995 2.00000 137 -10.0847 2.00000 138 -10.0509 2.00000 139 -9.9584 2.00000 140 -9.9367 2.00000 141 -9.6929 2.00000 142 -9.6558 2.00000 143 -9.5435 2.00000 144 -9.4254 2.00000 145 -9.3749 2.00000 146 -9.3726 2.00000 147 -9.3532 2.00000 148 -9.2854 2.00000 149 -9.2427 2.00000 150 -8.9910 2.00000 151 -8.9744 2.00000 152 -8.9096 2.00000 153 -8.8950 2.00000 154 -8.7181 2.00000 155 -8.4110 2.00000 156 -8.3659 2.00000 157 -8.3536 2.00000 158 -8.3196 2.00000 159 -8.2278 2.00000 160 -8.1687 2.00000 161 -8.0508 2.00000 162 -8.0090 2.00000 163 -7.9724 2.00000 164 -7.9015 2.00000 165 -7.8945 2.00000 166 -7.8438 2.00000 167 -7.8063 2.00000 168 -7.7746 2.00000 169 -7.7435 2.00000 170 -7.6642 2.00000 171 -7.6613 2.00000 172 -7.5850 2.00000 173 -7.5082 2.00000 174 -7.4565 2.00000 175 -7.4484 2.00000 176 -7.3386 2.00000 177 -7.3358 2.00000 178 -7.2967 2.00000 179 -7.2935 2.00000 180 -7.2477 2.00000 181 -7.2268 2.00000 182 -7.2030 2.00000 183 -7.1768 2.00000 184 -7.1109 2.00000 185 -7.0791 2.00000 186 -7.0688 2.00000 187 -7.0045 2.00000 188 -6.9859 2.00000 189 -6.9323 2.00000 190 -6.9108 2.00000 191 -6.9105 2.00000 192 -6.8400 2.00000 193 -6.7642 2.00000 194 -6.7153 2.00000 195 -6.7045 2.00000 196 -6.6511 2.00000 197 -6.6176 2.00000 198 -6.5459 2.00000 199 -6.4485 2.00000 200 -6.4312 2.00000 201 -6.4298 2.00000 202 -6.3437 2.00000 203 -6.2423 2.00000 204 -6.2255 2.00000 205 -6.2029 2.00000 206 -6.1301 2.00000 207 -6.1187 2.00000 208 -6.0896 2.00000 209 -6.0802 2.00000 210 -6.0664 2.00000 211 -6.0547 2.00000 212 -6.0229 2.00000 213 -6.0222 2.00000 214 -6.0142 2.00000 215 -6.0114 2.00000 216 -5.9721 2.00000 217 -5.9457 2.00000 218 -5.9380 2.00000 219 -5.9174 2.00000 220 -5.8867 2.00000 221 -5.8840 2.00000 222 -5.8812 2.00000 223 -5.8276 2.00000 224 -5.8079 2.00000 225 -5.7821 2.00000 226 -5.7784 2.00000 227 -5.7566 2.00000 228 -5.7392 2.00000 229 -5.7027 2.00000 230 -5.6868 2.00000 231 -5.6614 2.00000 232 -5.6413 2.00000 233 -5.6327 2.00000 234 -5.5481 2.00000 235 -5.5182 2.00000 236 -5.4653 2.00000 237 -5.4128 2.00000 238 -5.3220 2.00000 239 -5.2942 2.00000 240 -5.2644 2.00000 241 -5.2148 2.00000 242 -5.1876 2.00000 243 -5.1636 2.00000 244 -5.1484 2.00000 245 -5.1360 2.00000 246 -5.1031 2.00000 247 -5.0983 2.00000 248 -5.0887 2.00000 249 -5.0631 2.00000 250 -5.0476 2.00000 251 -5.0240 2.00000 252 -5.0143 2.00000 253 -4.9977 2.00000 254 -4.9945 2.00000 255 -4.9728 2.00000 256 -4.9267 2.00000 257 -4.8800 2.00000 258 -4.8297 2.00000 259 -4.8158 2.00000 260 -4.7920 2.00000 261 -4.7903 2.00000 262 -4.7429 2.00000 263 -4.7352 2.00000 264 -4.7037 2.00000 265 -4.6841 2.00000 266 -4.5766 2.00000 267 -4.4719 2.00000 268 -4.3477 2.00000 269 -3.8991 2.00000 270 -3.7272 2.00000 271 -3.6152 2.00000 272 -3.4760 2.00000 273 -3.1442 2.00000 274 -3.0892 2.00000 275 -3.0892 2.00000 276 -3.0610 2.00000 277 -3.0335 2.00000 278 -2.9531 2.00000 279 -2.9248 2.00000 280 -2.9069 2.00000 281 -0.5616 0.00000 282 0.2211 0.00000 283 0.2586 0.00000 284 0.6964 0.00000 285 1.1220 0.00000 286 1.1786 0.00000 287 1.2009 0.00000 288 1.3626 0.00000 289 1.4630 0.00000 290 1.5484 0.00000 291 1.7278 0.00000 292 1.7554 0.00000 293 1.8194 0.00000 294 1.8544 0.00000 295 1.9784 0.00000 296 2.0402 0.00000 297 2.0865 0.00000 298 2.1825 0.00000 299 2.2365 0.00000 300 2.2555 0.00000 301 2.3499 0.00000 302 2.3813 0.00000 303 2.4390 0.00000 304 2.4700 0.00000 305 2.5756 0.00000 306 2.6352 0.00000 307 2.6947 0.00000 308 2.7799 0.00000 309 2.7906 0.00000 310 2.8028 0.00000 311 2.8531 0.00000 312 2.8668 0.00000 313 2.9031 0.00000 314 2.9664 0.00000 315 3.0492 0.00000 316 3.0537 0.00000 317 3.1401 0.00000 318 3.1642 0.00000 319 3.1770 0.00000 320 3.1958 0.00000 321 3.2861 0.00000 322 3.2893 0.00000 323 3.3397 0.00000 324 3.3801 0.00000 325 3.4254 0.00000 326 3.4258 0.00000 327 3.5008 0.00000 328 3.5069 0.00000 329 3.5534 0.00000 330 3.5562 0.00000 331 3.6128 0.00000 332 3.6686 0.00000 333 3.6700 0.00000 334 3.7197 0.00000 335 3.7242 0.00000 336 3.7537 0.00000 337 3.7877 0.00000 338 3.8239 0.00000 339 3.8712 0.00000 340 3.8891 0.00000 341 3.9334 0.00000 342 3.9348 0.00000 343 3.9884 0.00000 344 4.0132 0.00000 345 4.0215 0.00000 346 4.0439 0.00000 347 4.0571 0.00000 348 4.0868 0.00000 349 4.1173 0.00000 350 4.1291 0.00000 351 4.1755 0.00000 352 4.1766 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7897 2.00000 2 -33.2987 2.00000 3 -33.2182 2.00000 4 -33.2182 2.00000 5 -32.6435 2.00000 6 -32.5385 2.00000 7 -32.3344 2.00000 8 -32.3339 2.00000 9 -27.5199 2.00000 10 -27.5128 2.00000 11 -27.1033 2.00000 12 -27.0954 2.00000 13 -25.5714 2.00000 14 -25.5651 2.00000 15 -25.4593 2.00000 16 -25.4536 2.00000 17 -24.9970 2.00000 18 -24.9951 2.00000 19 -24.7918 2.00000 20 -24.7888 2.00000 21 -24.7554 2.00000 22 -24.7536 2.00000 23 -24.5133 2.00000 24 -24.5116 2.00000 25 -24.2544 2.00000 26 -24.1233 2.00000 27 -23.7501 2.00000 28 -23.7199 2.00000 29 -23.7095 2.00000 30 -23.6939 2.00000 31 -23.4124 2.00000 32 -23.3625 2.00000 33 -23.3481 2.00000 34 -23.3165 2.00000 35 -23.3128 2.00000 36 -23.2538 2.00000 37 -23.2077 2.00000 38 -23.1929 2.00000 39 -23.0931 2.00000 40 -23.0874 2.00000 41 -23.0267 2.00000 42 -22.9674 2.00000 43 -22.9116 2.00000 44 -22.8966 2.00000 45 -22.8525 2.00000 46 -22.7739 2.00000 47 -22.7705 2.00000 48 -22.7520 2.00000 49 -22.7510 2.00000 50 -22.4095 2.00000 51 -21.4868 2.00000 52 -21.4772 2.00000 53 -21.4118 2.00000 54 -21.4106 2.00000 55 -21.3711 2.00000 56 -21.3506 2.00000 57 -21.3411 2.00000 58 -21.3186 2.00000 59 -21.2802 2.00000 60 -21.2703 2.00000 61 -21.2448 2.00000 62 -21.2310 2.00000 63 -18.0043 2.00000 64 -17.8944 2.00000 65 -17.8255 2.00000 66 -17.7697 2.00000 67 -17.7598 2.00000 68 -17.6839 2.00000 69 -17.6660 2.00000 70 -17.3050 2.00000 71 -17.2298 2.00000 72 -17.1445 2.00000 73 -17.1372 2.00000 74 -16.8269 2.00000 75 -16.7811 2.00000 76 -16.7613 2.00000 77 -16.7343 2.00000 78 -16.7204 2.00000 79 -16.7134 2.00000 80 -16.6466 2.00000 81 -16.6455 2.00000 82 -16.5574 2.00000 83 -16.1693 2.00000 84 -16.1603 2.00000 85 -16.0741 2.00000 86 -16.0728 2.00000 87 -16.0399 2.00000 88 -16.0200 2.00000 89 -15.8956 2.00000 90 -15.8792 2.00000 91 -15.8571 2.00000 92 -15.8478 2.00000 93 -15.8385 2.00000 94 -15.8325 2.00000 95 -13.4326 2.00000 96 -13.2750 2.00000 97 -13.1914 2.00000 98 -13.1233 2.00000 99 -13.0590 2.00000 100 -12.9101 2.00000 101 -12.6489 2.00000 102 -12.5544 2.00000 103 -12.4030 2.00000 104 -12.3551 2.00000 105 -12.2373 2.00000 106 -12.2213 2.00000 107 -12.1872 2.00000 108 -12.0435 2.00000 109 -11.8750 2.00000 110 -11.8706 2.00000 111 -11.7544 2.00000 112 -11.6633 2.00000 113 -11.6288 2.00000 114 -11.5334 2.00000 115 -11.5310 2.00000 116 -11.3515 2.00000 117 -11.3278 2.00000 118 -11.1894 2.00000 119 -11.1067 2.00000 120 -11.0674 2.00000 121 -10.9369 2.00000 122 -10.9059 2.00000 123 -10.8965 2.00000 124 -10.8520 2.00000 125 -10.8048 2.00000 126 -10.8021 2.00000 127 -10.7475 2.00000 128 -10.6627 2.00000 129 -10.5831 2.00000 130 -10.5723 2.00000 131 -10.4487 2.00000 132 -10.4275 2.00000 133 -10.3838 2.00000 134 -10.1776 2.00000 135 -10.1674 2.00000 136 -10.0940 2.00000 137 -10.0903 2.00000 138 -10.0537 2.00000 139 -9.9714 2.00000 140 -9.9321 2.00000 141 -9.7127 2.00000 142 -9.6788 2.00000 143 -9.5531 2.00000 144 -9.4286 2.00000 145 -9.4158 2.00000 146 -9.3578 2.00000 147 -9.3179 2.00000 148 -9.2769 2.00000 149 -9.1366 2.00000 150 -9.0449 2.00000 151 -8.9784 2.00000 152 -8.9505 2.00000 153 -8.8930 2.00000 154 -8.6924 2.00000 155 -8.4542 2.00000 156 -8.4094 2.00000 157 -8.3816 2.00000 158 -8.2947 2.00000 159 -8.2213 2.00000 160 -8.1650 2.00000 161 -7.9952 2.00000 162 -7.9873 2.00000 163 -7.9615 2.00000 164 -7.9551 2.00000 165 -7.9230 2.00000 166 -7.8445 2.00000 167 -7.7717 2.00000 168 -7.7665 2.00000 169 -7.7365 2.00000 170 -7.6472 2.00000 171 -7.6382 2.00000 172 -7.5726 2.00000 173 -7.5018 2.00000 174 -7.4883 2.00000 175 -7.4777 2.00000 176 -7.4177 2.00000 177 -7.4002 2.00000 178 -7.2904 2.00000 179 -7.2367 2.00000 180 -7.2133 2.00000 181 -7.1799 2.00000 182 -7.1643 2.00000 183 -7.1249 2.00000 184 -7.0839 2.00000 185 -7.0643 2.00000 186 -7.0498 2.00000 187 -7.0275 2.00000 188 -6.9451 2.00000 189 -6.9435 2.00000 190 -6.9030 2.00000 191 -6.8996 2.00000 192 -6.8229 2.00000 193 -6.8226 2.00000 194 -6.7262 2.00000 195 -6.7250 2.00000 196 -6.7000 2.00000 197 -6.6693 2.00000 198 -6.5418 2.00000 199 -6.4575 2.00000 200 -6.4028 2.00000 201 -6.3526 2.00000 202 -6.3114 2.00000 203 -6.2768 2.00000 204 -6.2257 2.00000 205 -6.1937 2.00000 206 -6.1520 2.00000 207 -6.1142 2.00000 208 -6.0868 2.00000 209 -6.0514 2.00000 210 -6.0511 2.00000 211 -6.0320 2.00000 212 -6.0312 2.00000 213 -6.0231 2.00000 214 -6.0013 2.00000 215 -5.9963 2.00000 216 -5.9919 2.00000 217 -5.9803 2.00000 218 -5.9540 2.00000 219 -5.9313 2.00000 220 -5.9140 2.00000 221 -5.8755 2.00000 222 -5.8701 2.00000 223 -5.8519 2.00000 224 -5.8072 2.00000 225 -5.7923 2.00000 226 -5.7788 2.00000 227 -5.7622 2.00000 228 -5.7489 2.00000 229 -5.7186 2.00000 230 -5.6968 2.00000 231 -5.6830 2.00000 232 -5.6328 2.00000 233 -5.6095 2.00000 234 -5.5107 2.00000 235 -5.4890 2.00000 236 -5.4611 2.00000 237 -5.3980 2.00000 238 -5.3429 2.00000 239 -5.2872 2.00000 240 -5.2786 2.00000 241 -5.1945 2.00000 242 -5.1859 2.00000 243 -5.1733 2.00000 244 -5.1650 2.00000 245 -5.1573 2.00000 246 -5.1194 2.00000 247 -5.1190 2.00000 248 -5.0997 2.00000 249 -5.0864 2.00000 250 -5.0569 2.00000 251 -5.0453 2.00000 252 -5.0221 2.00000 253 -5.0168 2.00000 254 -4.9692 2.00000 255 -4.9196 2.00000 256 -4.9162 2.00000 257 -4.8865 2.00000 258 -4.8800 2.00000 259 -4.8243 2.00000 260 -4.8042 2.00000 261 -4.7821 2.00000 262 -4.7568 2.00000 263 -4.7377 2.00000 264 -4.7043 2.00000 265 -4.6929 2.00000 266 -4.5731 2.00000 267 -4.4712 2.00000 268 -4.3503 2.00000 269 -3.8472 2.00000 270 -3.6821 2.00000 271 -3.6599 2.00000 272 -3.5212 2.00000 273 -3.1472 2.00000 274 -3.0944 2.00000 275 -3.0851 2.00000 276 -3.0671 2.00000 277 -3.0111 2.00000 278 -2.9411 2.00000 279 -2.9403 2.00000 280 -2.9189 2.00000 281 -0.0700 0.00000 282 -0.0370 0.00000 283 0.5472 0.00000 284 0.7207 0.00000 285 0.7503 0.00000 286 0.9040 0.00000 287 0.9313 0.00000 288 1.2196 0.00000 289 1.6083 0.00000 290 1.7081 0.00000 291 1.7232 0.00000 292 1.7700 0.00000 293 1.8652 0.00000 294 1.8915 0.00000 295 1.9752 0.00000 296 2.0763 0.00000 297 2.1155 0.00000 298 2.1474 0.00000 299 2.2230 0.00000 300 2.3486 0.00000 301 2.3753 0.00000 302 2.4203 0.00000 303 2.5125 0.00000 304 2.5503 0.00000 305 2.5890 0.00000 306 2.6377 0.00000 307 2.6881 0.00000 308 2.6904 0.00000 309 2.7707 0.00000 310 2.7969 0.00000 311 2.8310 0.00000 312 2.8937 0.00000 313 2.9144 0.00000 314 2.9973 0.00000 315 3.0336 0.00000 316 3.0819 0.00000 317 3.1648 0.00000 318 3.1716 0.00000 319 3.2189 0.00000 320 3.2256 0.00000 321 3.2387 0.00000 322 3.2637 0.00000 323 3.2718 0.00000 324 3.3590 0.00000 325 3.3933 0.00000 326 3.4210 0.00000 327 3.4504 0.00000 328 3.4698 0.00000 329 3.5298 0.00000 330 3.5793 0.00000 331 3.6044 0.00000 332 3.6458 0.00000 333 3.6710 0.00000 334 3.7245 0.00000 335 3.7486 0.00000 336 3.7540 0.00000 337 3.7710 0.00000 338 3.8027 0.00000 339 3.8039 0.00000 340 3.8116 0.00000 341 3.8672 0.00000 342 3.8993 0.00000 343 3.9090 0.00000 344 3.9241 0.00000 345 3.9686 0.00000 346 4.0465 0.00000 347 4.0506 0.00000 348 4.0864 0.00000 349 4.1097 0.00000 350 4.1146 0.00000 351 4.1582 0.00000 352 4.1697 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.092 -0.000 0.001 -0.001 -0.000 0.001 -0.001 -1.092 -1.337 -0.000 0.003 -0.002 -0.000 0.003 -0.002 -0.000 -0.000 -18.259 -0.000 0.000 -17.960 -0.000 0.000 0.001 0.003 -0.000 -18.265 0.007 -0.000 -17.965 0.007 -0.001 -0.002 0.000 0.007 -18.257 0.000 0.007 -17.958 -0.000 -0.000 -17.960 -0.000 0.000 -17.659 -0.000 0.000 0.001 0.003 -0.000 -17.965 0.007 -0.000 -17.663 0.007 -0.001 -0.002 0.000 0.007 -17.958 0.000 0.007 -17.656 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.000 -0.000 0.002 -0.000 0.000 0.002 -0.000 0.000 -0.003 -0.001 0.000 0.003 0.001 0.000 0.003 0.001 0.006 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.022 0.000 -0.048 0.022 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.197 0.000 -0.225 0.091 0.000 0.191 -0.077 0.000 0.000 -0.008 0.008 0.000 0.000 0.000 3.155 0.000 0.000 -1.142 0.000 0.000 0.057 -0.039 0.000 0.000 0.000 0.047 -0.225 0.000 2.620 0.365 0.000 -0.672 -0.294 0.000 0.000 -0.040 0.006 0.008 -0.022 0.091 0.000 0.365 3.160 0.000 -0.294 -1.130 0.000 0.000 -0.015 -0.025 -0.026 0.000 0.000 -1.142 0.000 0.000 1.141 0.000 0.000 -0.049 0.031 0.000 0.000 0.000 -0.048 0.191 0.000 -0.672 -0.294 0.000 0.733 0.224 0.000 0.000 0.031 -0.004 -0.007 0.022 -0.077 0.000 -0.294 -1.130 0.000 0.224 1.110 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.057 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.039 0.000 0.000 0.031 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.040 -0.015 0.000 0.031 0.012 0.000 0.000 0.005 -0.001 -0.001 -0.004 0.008 0.000 0.006 -0.025 0.000 -0.004 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.000 0.000 0.008 -0.026 0.000 -0.007 0.025 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130467 Edisp (eV): -9.53045 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127466.87945126759.21219************ -0.00000 -0.00000 711.28639 Hartree136466.93634136451.51178************ -0.00000 -0.00000 441.76629 E(xc) -2505.58412 -2509.44329 -2506.61480 0.00000 0.00000 2.13714 Local ************************254801.56666 -0.00000 0.00000 -1103.87479 n-local -683.04498 -691.87206 -680.71128 -0.00000 0.00000 -2.73012 augment 154.31329 170.07351 156.04944 0.00000 0.00000 -2.60755 Kinetic 10154.18043 10374.78746 10180.04049 -0.00000 0.00000 -46.36443 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.70185 -11.20800 -8.36411 0.00000 -0.00000 0.42473 ------------------------------------------------------------------------------------- Total -5.25532 -5.78682 -3.50890 0.00000 0.00000 0.03767 in kB -2.18469 -2.40564 -1.45868 0.00000 0.00000 0.01566 external pressure = -2.02 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.605E+02 -.371E-11 0.133E+04 0.599E+02 0.196E-13 -.133E+04 0.596E+00 0.000E+00 -.135E+01 0.271E-02 0.129E-11 -.458E-02 -.503E+02 0.262E-12 0.872E+03 0.498E+02 -.243E-13 -.869E+03 0.504E+00 0.000E+00 -.318E+01 -.162E-03 0.358E-12 -.171E-02 0.872E+02 -.649E+02 0.671E+03 -.874E+02 0.644E+02 -.668E+03 0.125E+00 0.392E+00 -.242E+01 0.770E-03 0.348E-02 0.909E-03 0.872E+02 0.649E+02 0.671E+03 -.874E+02 -.644E+02 -.668E+03 0.125E+00 -.392E+00 -.242E+01 0.770E-03 -.348E-02 0.909E-03 -.840E+02 -.269E-12 0.773E+03 0.836E+02 0.275E-13 -.772E+03 0.338E+00 0.000E+00 -.602E+00 -.125E-02 -.917E-12 0.415E-03 -.602E+02 0.198E-12 0.135E+04 0.589E+02 0.258E-13 -.134E+04 0.131E+01 0.000E+00 -.253E+01 -.102E-02 -.834E-12 0.466E-03 -.624E+01 -.453E+02 0.135E+04 0.738E+01 0.458E+02 -.135E+04 -.104E+01 -.430E+00 -.306E+01 -.206E-02 -.317E-02 -.124E-02 -.624E+01 0.453E+02 0.135E+04 0.738E+01 -.458E+02 -.135E+04 -.104E+01 0.430E+00 -.306E+01 -.206E-02 0.317E-02 -.124E-02 -.485E+01 0.212E+02 0.230E+03 0.456E+01 -.206E+02 -.229E+03 0.282E+00 -.642E+00 -.108E+01 0.100E-03 0.459E-03 -.159E-04 -.485E+01 -.212E+02 0.230E+03 0.456E+01 0.206E+02 -.229E+03 0.282E+00 0.642E+00 -.108E+01 0.100E-03 -.459E-03 -.159E-04 -.136E+02 0.638E+01 -.130E+03 0.136E+02 -.578E+01 0.132E+03 0.351E-01 -.600E+00 -.194E+01 -.318E-03 0.445E-03 0.228E-03 -.136E+02 -.638E+01 -.130E+03 0.136E+02 0.578E+01 0.132E+03 0.351E-01 0.600E+00 -.194E+01 -.318E-03 -.445E-03 0.228E-03 0.111E+02 0.224E-12 -.152E+03 -.114E+02 -.267E-14 0.154E+03 0.284E+00 0.000E+00 -.156E+01 -.111E-03 -.128E-12 0.213E-03 0.516E+01 0.419E-12 -.136E+03 -.485E+01 -.707E-14 0.137E+03 -.311E+00 0.000E+00 -.121E+01 -.770E-04 -.145E-12 0.107E-02 -.559E+00 0.190E+02 -.152E+03 0.280E+00 -.189E+02 0.154E+03 0.252E+00 -.103E+00 -.189E+01 -.367E-04 0.555E-03 0.740E-03 -.559E+00 -.190E+02 -.152E+03 0.280E+00 0.189E+02 0.154E+03 0.252E+00 0.103E+00 -.189E+01 -.367E-04 -.555E-03 0.740E-03 0.604E+01 0.266E+02 0.789E+02 -.623E+01 -.287E+02 -.748E+02 0.239E+00 0.207E+01 -.416E+01 0.182E-02 -.698E-03 0.102E-02 0.604E+01 -.266E+02 0.789E+02 -.623E+01 0.287E+02 -.748E+02 0.239E+00 -.207E+01 -.416E+01 0.182E-02 0.698E-03 0.102E-02 -.202E+01 0.128E+02 0.109E+03 0.342E+01 -.134E+02 -.108E+03 -.137E+01 0.601E+00 -.583E+00 -.174E-02 0.176E-02 -.108E-02 -.202E+01 -.128E+02 0.109E+03 0.342E+01 0.134E+02 -.108E+03 -.137E+01 -.601E+00 -.583E+00 -.174E-02 -.176E-02 -.108E-02 0.221E+02 0.428E+02 -.859E+03 -.204E+02 -.433E+02 0.866E+03 -.168E+01 0.549E+00 -.686E+01 0.834E-03 0.122E-02 0.630E-03 0.221E+02 -.428E+02 -.859E+03 -.204E+02 0.433E+02 0.866E+03 -.168E+01 -.549E+00 -.686E+01 0.834E-03 -.122E-02 0.630E-03 -.773E+01 0.160E+02 -.845E+03 0.853E+01 -.147E+02 0.853E+03 -.803E+00 -.137E+01 -.777E+01 0.503E-03 0.147E-02 0.138E-02 -.773E+01 -.160E+02 -.845E+03 0.853E+01 0.147E+02 0.853E+03 -.803E+00 0.137E+01 -.777E+01 0.503E-03 -.147E-02 0.138E-02 0.122E+02 -.472E-11 0.865E+03 -.121E+02 0.144E-13 -.865E+03 -.169E+00 0.000E+00 0.117E+00 -.889E-03 0.174E-12 -.348E-02 -.652E+02 0.159E-11 0.287E+03 0.653E+02 0.360E-13 -.286E+03 -.152E+00 0.000E+00 -.776E+00 0.336E-02 0.501E-13 0.572E-03 -.486E+02 -.546E+02 0.622E+03 0.490E+02 0.548E+02 -.621E+03 -.331E+00 -.237E+00 -.687E+00 -.145E-02 0.814E-03 0.191E-03 -.486E+02 0.546E+02 0.622E+03 0.490E+02 -.548E+02 -.621E+03 -.331E+00 0.237E+00 -.687E+00 -.145E-02 -.814E-03 0.191E-03 0.133E+02 0.209E-12 0.100E+04 -.127E+02 -.249E-13 -.100E+04 -.620E+00 0.000E+00 0.582E+00 0.585E-03 -.778E-12 0.104E-02 0.278E+02 -.133E-11 0.110E+04 -.283E+02 -.289E-13 -.110E+04 0.554E+00 0.000E+00 0.623E+00 -.949E-03 -.370E-12 0.682E-03 0.483E+02 -.333E+02 0.110E+04 -.488E+02 0.337E+02 -.110E+04 0.516E+00 -.405E+00 0.104E+01 0.523E-03 0.240E-03 -.225E-02 0.483E+02 0.333E+02 0.110E+04 -.488E+02 -.337E+02 -.110E+04 0.516E+00 0.405E+00 0.104E+01 0.523E-03 -.240E-03 -.225E-02 -.143E+03 -.139E+03 -.143E+03 0.169E+03 0.168E+03 0.161E+03 -.260E+02 -.286E+02 -.183E+02 -.686E-03 -.781E-03 -.645E-03 -.143E+03 0.139E+03 -.143E+03 0.169E+03 -.168E+03 0.161E+03 -.260E+02 0.286E+02 -.183E+02 -.686E-03 0.781E-03 -.645E-03 -.128E+03 0.246E+03 -.297E+02 0.155E+03 -.282E+03 0.355E+02 -.271E+02 0.359E+02 -.589E+01 0.209E-02 -.218E-03 0.454E-03 -.128E+03 -.246E+03 -.297E+02 0.155E+03 0.282E+03 0.355E+02 -.271E+02 -.359E+02 -.589E+01 0.209E-02 0.218E-03 0.454E-03 0.235E+03 0.640E+02 -.131E+03 -.278E+03 -.707E+02 0.146E+03 0.425E+02 0.672E+01 -.160E+02 0.250E-02 0.106E-02 -.254E-04 0.235E+03 -.640E+02 -.131E+03 -.278E+03 0.707E+02 0.146E+03 0.425E+02 -.672E+01 -.160E+02 0.250E-02 -.106E-02 -.254E-04 -.890E+02 -.199E+03 -.859E+02 0.103E+03 0.237E+03 0.976E+02 -.141E+02 -.380E+02 -.118E+02 -.369E-03 -.801E-03 -.659E-03 -.890E+02 0.199E+03 -.859E+02 0.103E+03 -.237E+03 0.976E+02 -.141E+02 0.380E+02 -.118E+02 -.369E-03 0.801E-03 -.659E-03 -.583E+02 0.215E+03 -.615E+02 0.657E+02 -.255E+03 0.729E+02 -.743E+01 0.401E+02 -.115E+02 -.247E-02 0.315E-02 -.650E-03 -.583E+02 -.215E+03 -.615E+02 0.657E+02 0.255E+03 0.729E+02 -.743E+01 -.401E+02 -.115E+02 -.247E-02 -.315E-02 -.650E-03 0.201E+03 -.367E+02 0.115E+02 -.238E+03 0.488E+02 -.443E+01 0.373E+02 -.121E+02 -.706E+01 0.140E-03 0.312E-02 0.180E-03 0.201E+03 0.367E+02 0.115E+02 -.238E+03 -.488E+02 -.443E+01 0.373E+02 0.121E+02 -.706E+01 0.140E-03 -.312E-02 0.180E-03 0.161E+02 -.191E+02 0.611E+03 -.214E+02 0.295E+02 -.644E+03 0.529E+01 -.104E+02 0.329E+02 0.102E-02 -.125E-03 0.266E-02 0.161E+02 0.191E+02 0.611E+03 -.214E+02 -.295E+02 -.644E+03 0.529E+01 0.104E+02 0.329E+02 0.102E-02 0.125E-03 0.266E-02 -.685E+02 0.175E+02 0.654E+03 0.765E+02 -.164E+02 -.695E+03 -.796E+01 -.113E+01 0.412E+02 0.187E-03 0.209E-02 0.840E-03 -.685E+02 -.175E+02 0.654E+03 0.765E+02 0.164E+02 -.695E+03 -.796E+01 0.113E+01 0.412E+02 0.187E-03 -.209E-02 0.840E-03 0.130E+03 0.248E-12 -.168E+03 -.933E+02 -.125E-13 0.184E+03 -.363E+02 0.000E+00 -.158E+02 -.500E-02 -.433E-12 0.510E-02 -.373E+02 0.439E+02 0.628E+03 0.598E+02 -.267E+02 -.634E+03 -.225E+02 -.172E+02 0.598E+01 0.111E-02 -.622E-03 -.271E-02 -.373E+02 -.439E+02 0.628E+03 0.598E+02 0.267E+02 -.634E+03 -.225E+02 0.172E+02 0.598E+01 0.111E-02 0.622E-03 -.271E-02 -.188E+03 -.112E+03 -.223E+03 0.210E+03 0.110E+03 0.259E+03 -.223E+02 0.228E+01 -.367E+02 -.122E-02 0.172E-02 0.149E-02 -.188E+03 0.112E+03 -.223E+03 0.210E+03 -.110E+03 0.259E+03 -.223E+02 -.228E+01 -.367E+02 -.122E-02 -.172E-02 0.149E-02 -.210E+02 0.156E+03 -.306E+03 -.768E+01 -.148E+03 0.331E+03 0.287E+02 -.765E+01 -.254E+02 0.651E-02 -.548E-03 0.270E-02 -.210E+02 -.156E+03 -.306E+03 -.768E+01 0.148E+03 0.331E+03 0.287E+02 0.765E+01 -.254E+02 0.651E-02 0.548E-03 0.270E-02 0.486E+02 0.672E+02 0.540E+03 -.585E+02 -.424E+02 -.556E+03 0.995E+01 -.249E+02 0.160E+02 0.179E-04 0.211E-02 0.165E-02 0.486E+02 -.672E+02 0.540E+03 -.585E+02 0.424E+02 -.556E+03 0.995E+01 0.249E+02 0.160E+02 0.179E-04 -.211E-02 0.165E-02 0.727E+02 -.250E+03 -.645E+03 -.828E+02 0.284E+03 0.633E+03 0.102E+02 -.345E+02 0.119E+02 0.187E-03 0.235E-03 0.150E-02 0.727E+02 0.250E+03 -.645E+03 -.828E+02 -.284E+03 0.633E+03 0.102E+02 0.345E+02 0.119E+02 0.187E-03 -.235E-03 0.150E-02 0.133E+03 0.288E+03 -.749E+03 -.149E+03 -.321E+03 0.743E+03 0.161E+02 0.336E+02 0.617E+01 -.483E-03 0.140E-04 0.133E-02 0.133E+03 -.288E+03 -.749E+03 -.149E+03 0.321E+03 0.743E+03 0.161E+02 -.336E+02 0.617E+01 -.483E-03 -.140E-04 0.133E-02 -.262E+03 0.217E+02 -.654E+03 0.298E+03 -.168E+02 0.640E+03 -.362E+02 -.495E+01 0.134E+02 0.368E-02 0.342E-03 -.118E-03 -.262E+03 -.217E+02 -.654E+03 0.298E+03 0.168E+02 0.640E+03 -.362E+02 0.495E+01 0.134E+02 0.368E-02 -.342E-03 -.118E-03 0.185E+03 -.197E+03 -.723E+03 -.206E+03 0.224E+03 0.715E+03 0.209E+02 -.278E+02 0.821E+01 -.683E-03 0.269E-02 -.506E-03 0.185E+03 0.197E+03 -.723E+03 -.206E+03 -.224E+03 0.715E+03 0.209E+02 0.278E+02 0.821E+01 -.683E-03 -.269E-02 -.506E-03 0.132E+03 0.221E+03 -.660E+03 -.149E+03 -.247E+03 0.650E+03 0.169E+02 0.265E+02 0.109E+02 -.612E-03 0.526E-03 0.211E-02 0.132E+03 -.221E+03 -.660E+03 -.149E+03 0.247E+03 0.650E+03 0.169E+02 -.265E+02 0.109E+02 -.612E-03 -.526E-03 0.211E-02 -.280E+03 0.549E+02 -.749E+03 0.320E+03 -.623E+02 0.744E+03 -.400E+02 0.740E+01 0.500E+01 0.166E-02 0.134E-02 0.270E-02 -.280E+03 -.549E+02 -.749E+03 0.320E+03 0.623E+02 0.744E+03 -.400E+02 -.740E+01 0.500E+01 0.166E-02 -.134E-02 0.270E-02 0.367E+00 0.484E+02 -.125E+04 0.416E+01 -.473E+02 0.131E+04 -.454E+01 -.117E+01 -.531E+02 -.134E-03 0.206E-03 0.197E-02 0.367E+00 -.484E+02 -.125E+04 0.416E+01 0.473E+02 0.131E+04 -.454E+01 0.117E+01 -.531E+02 -.134E-03 -.206E-03 0.197E-02 0.337E+02 0.196E+02 -.125E+04 -.411E+02 -.203E+02 0.130E+04 0.742E+01 0.733E+00 -.537E+02 -.855E-03 0.120E-02 -.170E-02 0.337E+02 -.196E+02 -.125E+04 -.411E+02 0.203E+02 0.130E+04 0.742E+01 -.733E+00 -.537E+02 -.855E-03 -.120E-02 -.170E-02 -.128E+03 0.109E-11 -.594E+03 0.966E+02 0.303E-13 0.576E+03 0.313E+02 0.000E+00 0.183E+02 -.432E-03 -.779E-12 -.429E-02 0.138E+03 -.217E-11 -.260E+03 -.103E+03 -.284E-13 0.268E+03 -.356E+02 0.000E+00 -.862E+01 -.132E-02 -.557E-12 0.116E-03 -.145E+03 0.102E-11 -.570E+03 0.115E+03 -.988E-14 0.560E+03 0.306E+02 0.000E+00 0.106E+02 -.144E-02 0.304E-14 0.304E-02 -.171E+01 -.650E+02 0.901E+03 -.644E+01 0.974E+02 -.907E+03 0.818E+01 -.324E+02 0.574E+01 -.867E-03 -.900E-03 0.575E-04 -.171E+01 0.650E+02 0.901E+03 -.644E+01 -.974E+02 -.907E+03 0.818E+01 0.324E+02 0.574E+01 -.867E-03 0.900E-03 0.575E-04 0.123E+03 -.128E+03 -.570E+03 -.123E+03 0.127E+03 0.531E+03 -.918E+00 0.120E+01 0.383E+02 -.251E-03 -.440E-03 -.145E-02 0.123E+03 0.128E+03 -.570E+03 -.123E+03 -.127E+03 0.531E+03 -.918E+00 -.120E+01 0.383E+02 -.251E-03 0.440E-03 -.145E-02 0.101E+03 0.167E+03 -.542E+03 -.109E+03 -.168E+03 0.507E+03 0.768E+01 0.131E+01 0.355E+02 0.652E-03 0.164E-02 0.354E-02 0.101E+03 -.167E+03 -.542E+03 -.109E+03 0.168E+03 0.507E+03 0.768E+01 -.131E+01 0.355E+02 0.652E-03 -.164E-02 0.354E-02 0.144E+02 0.525E+01 0.864E+03 0.671E+01 0.443E+01 -.840E+03 -.211E+02 -.966E+01 -.237E+02 -.190E-03 -.281E-03 0.102E-02 0.144E+02 -.525E+01 0.864E+03 0.671E+01 -.443E+01 -.840E+03 -.211E+02 0.966E+01 -.237E+02 -.190E-03 0.281E-03 0.102E-02 0.616E+02 0.737E-12 0.275E+03 -.387E+02 -.888E-14 -.243E+03 -.229E+02 0.000E+00 -.321E+02 -.490E-03 -.772E-12 0.226E-02 -.134E+03 0.267E-11 -.946E+03 0.138E+03 -.369E-14 0.906E+03 -.404E+01 0.000E+00 0.398E+02 -.139E-01 0.530E-12 -.167E-02 0.413E+02 0.584E-13 0.879E+02 -.432E+02 -.142E-14 -.962E+02 0.179E+01 0.000E+00 0.831E+01 -.462E-03 -.422E-13 -.515E-04 0.903E+02 -.218E-12 -.910E+02 -.975E+02 0.161E-14 0.956E+02 0.714E+01 0.000E+00 -.459E+01 -.253E-03 -.236E-13 0.422E-03 0.539E+02 0.950E+01 0.149E+03 -.597E+02 -.965E+01 -.153E+03 0.581E+01 0.132E+00 0.374E+01 0.340E-03 0.265E-03 -.793E-05 0.539E+02 -.950E+01 0.149E+03 -.597E+02 0.965E+01 -.153E+03 0.581E+01 -.132E+00 0.374E+01 0.340E-03 -.265E-03 -.793E-05 -.946E+00 0.528E+02 0.304E+02 0.738E+00 -.580E+02 -.252E+02 0.191E+00 0.521E+01 -.521E+01 0.203E-03 0.232E-03 -.111E-04 -.946E+00 -.528E+02 0.304E+02 0.738E+00 0.580E+02 -.252E+02 0.191E+00 -.521E+01 -.521E+01 0.203E-03 -.232E-03 -.111E-04 -.424E+02 -.689E+01 0.730E+02 0.452E+02 0.527E+01 -.806E+02 -.279E+01 0.167E+01 0.756E+01 -.134E-03 0.185E-03 0.174E-03 -.424E+02 0.689E+01 0.730E+02 0.452E+02 -.527E+01 -.806E+02 -.279E+01 -.167E+01 0.756E+01 -.134E-03 -.185E-03 0.174E-03 0.202E+02 -.441E+02 -.181E+02 -.272E+02 0.474E+02 0.175E+02 0.707E+01 -.334E+01 0.541E+00 0.141E-04 -.107E-03 0.101E-03 0.202E+02 0.441E+02 -.181E+02 -.272E+02 -.474E+02 0.175E+02 0.707E+01 0.334E+01 0.541E+00 0.141E-04 0.107E-03 0.101E-03 -.642E+02 0.268E+02 -.663E+02 0.720E+02 -.258E+02 0.681E+02 -.782E+01 -.105E+01 -.182E+01 0.325E-03 0.222E-03 0.142E-03 -.642E+02 -.268E+02 -.663E+02 0.720E+02 0.258E+02 0.681E+02 -.782E+01 0.105E+01 -.182E+01 0.325E-03 -.222E-03 0.142E-03 -.461E+01 0.515E+02 0.528E+02 0.388E+01 -.554E+02 -.601E+02 0.765E+00 0.384E+01 0.731E+01 0.392E-03 0.470E-04 -.786E-04 -.461E+01 -.515E+02 0.528E+02 0.388E+01 0.554E+02 -.601E+02 0.765E+00 -.384E+01 0.731E+01 0.392E-03 -.470E-04 -.786E-04 0.885E+01 0.885E+02 0.977E+02 -.893E+01 -.964E+02 -.990E+02 0.995E-01 0.786E+01 0.132E+01 -.146E-03 0.290E-03 0.561E-04 0.885E+01 -.885E+02 0.977E+02 -.893E+01 0.964E+02 -.990E+02 0.995E-01 -.786E+01 0.132E+01 -.146E-03 -.290E-03 0.561E-04 -.150E+02 0.295E+01 0.138E+02 0.185E+02 -.177E+01 -.779E+01 -.347E+01 -.119E+01 -.599E+01 -.202E-03 0.373E-03 0.221E-03 -.150E+02 -.295E+01 0.138E+02 0.185E+02 0.177E+01 -.779E+01 -.347E+01 0.119E+01 -.599E+01 -.202E-03 -.373E-03 0.221E-03 -.353E+02 0.163E-12 -.219E+03 0.362E+02 0.259E-14 0.227E+03 -.803E+00 0.000E+00 -.849E+01 -.758E-04 -.589E-13 0.365E-03 -.940E+02 -.327E-12 -.560E+02 0.102E+03 0.128E-14 0.525E+02 -.774E+01 0.000E+00 0.356E+01 -.346E-03 -.777E-13 0.356E-03 0.441E+02 -.549E-13 0.530E+02 -.468E+02 -.332E-15 -.606E+02 0.275E+01 0.000E+00 0.763E+01 -.123E-03 -.990E-13 -.164E-03 -.396E+02 -.102E-12 -.180E+03 0.406E+02 0.350E-16 0.187E+03 -.951E+00 0.000E+00 -.699E+01 -.318E-03 0.420E-13 -.207E-03 0.935E+02 0.209E-12 -.115E+03 -.100E+03 0.533E-14 0.120E+03 0.668E+01 0.000E+00 -.520E+01 -.171E-03 -.664E-13 0.161E-03 -.105E+03 0.200E-12 -.536E+02 0.113E+03 -.722E-14 0.500E+02 -.767E+01 0.000E+00 0.367E+01 0.378E-04 0.100E-13 0.535E-04 -.505E+02 0.219E+02 0.966E+02 0.556E+02 -.243E+02 -.928E+02 -.507E+01 0.234E+01 -.380E+01 -.179E-03 -.107E-03 -.374E-04 -.505E+02 -.219E+02 0.966E+02 0.556E+02 0.243E+02 -.928E+02 -.507E+01 -.234E+01 -.380E+01 -.179E-03 0.107E-03 -.374E-04 0.199E+02 0.491E+02 0.193E+03 -.220E+02 -.552E+02 -.197E+03 0.210E+01 0.611E+01 0.398E+01 -.286E-04 0.137E-04 0.452E-04 0.199E+02 -.491E+02 0.193E+03 -.220E+02 0.552E+02 -.197E+03 0.210E+01 -.611E+01 0.398E+01 -.286E-04 -.137E-04 0.452E-04 0.631E+02 -.193E+02 -.165E+03 -.698E+02 0.175E+02 0.170E+03 0.669E+01 0.182E+01 -.437E+01 0.819E-04 0.750E-04 -.127E-04 0.631E+02 0.193E+02 -.165E+03 -.698E+02 -.175E+02 0.170E+03 0.669E+01 -.182E+01 -.437E+01 0.819E-04 -.750E-04 -.127E-04 -.935E+01 -.463E+02 -.162E+03 0.151E+02 0.497E+02 0.166E+03 -.573E+01 -.340E+01 -.387E+01 -.723E-04 0.609E-04 -.108E-03 -.935E+01 0.463E+02 -.162E+03 0.151E+02 -.497E+02 0.166E+03 -.573E+01 0.340E+01 -.387E+01 -.723E-04 -.609E-04 -.108E-03 0.441E+02 0.155E+02 -.190E+03 -.487E+02 -.128E+02 0.196E+03 0.453E+01 -.269E+01 -.627E+01 -.332E-04 0.183E-03 0.398E-03 0.441E+02 -.155E+02 -.190E+03 -.487E+02 0.128E+02 0.196E+03 0.453E+01 0.269E+01 -.627E+01 -.332E-04 -.183E-03 0.398E-03 -.117E+02 0.500E+02 -.133E+03 0.173E+02 -.531E+02 0.136E+03 -.561E+01 0.316E+01 -.219E+01 0.106E-03 0.109E-03 0.535E-03 -.117E+02 -.500E+02 -.133E+03 0.173E+02 0.531E+02 0.136E+03 -.561E+01 -.316E+01 -.219E+01 0.106E-03 -.109E-03 0.535E-03 0.178E+02 0.694E+02 0.167E+03 -.191E+02 -.770E+02 -.169E+03 0.129E+01 0.756E+01 0.167E+01 0.706E-04 -.124E-03 0.369E-04 0.178E+02 -.694E+02 0.167E+03 -.191E+02 0.770E+02 -.169E+03 0.129E+01 -.756E+01 0.167E+01 0.706E-04 0.124E-03 0.369E-04 0.458E+02 -.372E+02 0.198E+03 -.502E+02 0.420E+02 -.202E+03 0.441E+01 -.490E+01 0.434E+01 0.246E-03 -.363E-03 0.665E-04 0.458E+02 0.372E+02 0.198E+03 -.502E+02 -.420E+02 -.202E+03 0.441E+01 0.490E+01 0.434E+01 0.246E-03 0.363E-03 0.665E-04 -.170E+02 -.253E-12 0.146E+03 0.198E+02 0.189E-14 -.153E+03 -.279E+01 0.000E+00 0.679E+01 0.329E-04 -.131E-12 0.227E-03 0.639E+02 -.163E-12 -.206E+03 -.714E+02 -.583E-14 0.210E+03 0.750E+01 0.000E+00 -.397E+01 0.691E-06 0.120E-12 -.368E-03 0.849E+02 0.421E-12 0.522E+02 -.931E+02 -.944E-15 -.528E+02 0.822E+01 0.000E+00 0.560E+00 0.335E-03 -.989E-13 0.175E-03 -.812E+02 -.570E-12 -.209E+03 0.876E+02 -.436E-14 0.215E+03 -.639E+01 0.000E+00 -.562E+01 0.225E-03 0.275E-13 0.422E-03 ----------------------------------------------------------------------------------------------- 0.676E+02 -.350E-10 0.131E+03 -.426E-13 -.386E-12 -.293E-11 -.676E+02 0.000E+00 -.131E+03 0.169E-03 0.371E-11 0.362E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.94596 8.02780 1.55861 0.002236 0.000000 -0.009202 4.45564 8.02780 4.08470 0.001292 0.000000 -0.011405 5.58946 13.20002 4.55978 -0.004989 -0.008069 0.004712 5.58946 2.85558 4.55978 -0.004989 0.008069 0.004712 0.02414 0.00000 4.20730 0.002555 0.000000 -0.006763 3.41554 0.00000 1.34266 0.001347 0.000000 -0.000189 2.87210 4.95204 2.18074 0.007909 0.000937 -0.001840 2.87210 11.10356 2.18074 0.007909 -0.000937 -0.001840 8.87915 12.17827 3.26265 -0.014271 0.001918 -0.005763 8.87915 3.87733 3.26265 -0.014271 -0.001918 -0.005763 1.39816 12.19160 7.97785 -0.017230 -0.002387 -0.008097 1.39816 3.86400 7.97785 -0.017230 0.002387 -0.008097 8.39580 0.00000 8.23625 -0.008148 0.000000 -0.015249 3.46197 8.02780 7.97647 0.008298 0.000000 0.023961 6.16468 11.80133 8.21228 -0.014010 -0.013188 -0.004968 6.16468 4.25427 8.21228 -0.014010 0.013188 -0.004968 8.53018 13.35364 6.15769 0.032950 -0.013543 -0.005844 8.53018 2.70196 6.15769 0.032950 0.013543 -0.005844 3.78726 10.75273 5.94283 0.014904 0.024830 -0.022965 3.78726 5.30287 5.94283 0.014904 -0.024830 -0.022965 8.52491 13.28242 9.90230 0.028866 -0.000973 0.027757 8.52491 2.77318 9.90230 0.028866 0.000973 0.027757 3.56581 10.76251 9.81555 0.028603 -0.036160 -0.043762 3.56581 5.29309 9.81555 0.028603 0.036160 -0.043762 1.37977 8.02780 2.78464 -0.003786 0.000000 -0.004652 7.55013 8.02780 4.89761 -0.001314 0.000000 0.005266 2.76728 14.11973 3.69241 0.003733 0.000952 0.004147 2.76728 1.93587 3.69241 0.003733 -0.000952 0.004147 6.45523 0.00000 1.99399 -0.008599 0.000000 0.012863 0.41398 0.00000 1.02579 -0.003343 0.000000 0.001145 5.69449 5.70924 1.17391 -0.005763 -0.002743 0.005419 5.69449 10.34636 1.17391 -0.005763 0.002743 0.005419 4.75378 11.65992 6.59804 0.010106 0.015639 0.012814 4.75378 4.39568 6.59804 0.010106 -0.015639 0.012814 9.49355 12.28068 6.44507 0.015032 -0.009023 -0.004414 9.49355 3.77492 6.44507 0.015032 0.009023 -0.004414 7.18986 13.05284 6.66169 -0.024654 0.002690 0.011059 7.18986 3.00276 6.66169 -0.024654 -0.002690 0.011059 9.03327 14.67961 6.61427 -0.014274 0.011992 -0.013869 9.03327 1.37599 6.61427 -0.014274 -0.011992 -0.013869 3.96332 9.35826 6.40412 -0.014452 -0.006355 -0.007338 3.96332 6.69734 6.40412 -0.014452 0.006355 -0.007338 2.37984 11.22697 6.19358 0.009604 -0.007072 0.006601 2.37984 4.82863 6.19358 0.009604 0.007072 0.006601 8.41999 13.48140 4.62969 0.003439 0.010392 0.015277 8.41999 2.57420 4.62969 0.003439 -0.010392 0.015277 4.03619 10.78103 4.46295 -0.009488 -0.010684 0.015351 4.03619 5.27457 4.46295 -0.009488 0.010684 0.015351 1.49425 8.02780 7.11968 -0.014797 0.000000 -0.013041 7.80432 10.49237 3.19925 0.003047 0.015659 0.007400 7.80432 5.56323 3.19925 0.003047 -0.015659 0.007400 2.08936 14.03067 7.10717 0.002538 -0.011224 0.001773 2.08936 2.02493 7.10717 0.002538 0.011224 0.001773 7.30267 10.12997 7.50313 0.005783 0.012968 0.021806 7.30267 5.92563 7.50313 0.005783 -0.012968 0.021806 0.80658 10.99539 4.00814 0.000950 -0.014788 0.003138 0.80658 5.06021 4.00814 0.000950 0.014788 0.003138 2.97234 11.99264 9.16077 -0.006511 0.018550 0.001482 2.97234 4.06296 9.16077 -0.006511 -0.018550 0.001482 7.75056 12.06841 9.43277 -0.021951 -0.000506 -0.009034 7.75056 3.98719 9.43277 -0.021951 0.000506 -0.009034 0.24571 13.24342 9.20694 -0.014674 0.018293 0.007117 0.24571 2.81218 9.20694 -0.014674 -0.018293 0.007117 7.77447 14.50831 9.38207 0.002224 -0.023961 -0.004567 7.77447 1.54729 9.38207 0.002224 0.023961 -0.004567 2.85133 9.56715 9.15162 0.008359 0.021931 0.006202 2.85133 6.48845 9.15162 0.008359 -0.021931 0.006202 5.00188 10.71172 9.42031 -0.012234 -0.008234 0.010685 5.00188 5.34388 9.42031 -0.012234 0.008234 0.010685 8.64659 13.32461 11.33675 -0.002258 0.002718 -0.016131 8.64659 2.73099 11.33675 -0.002258 -0.002718 -0.016131 3.36645 10.74283 11.23740 -0.006828 -0.000979 0.036375 3.36645 5.31277 11.23740 -0.006828 0.000979 0.036375 5.35459 8.02780 8.70407 0.041401 0.000000 -0.020945 6.51581 0.00000 7.33337 -0.018608 0.000000 -0.007788 0.74453 0.00000 8.82121 0.008748 0.000000 -0.014430 0.59063 2.95819 2.00739 0.002952 0.000164 0.000931 0.59063 13.09741 2.00739 0.002952 -0.000164 0.000931 5.28630 13.63005 8.72422 -0.000919 0.011177 0.008323 5.28630 2.42555 8.72422 -0.000919 -0.011177 0.008323 0.42265 10.38853 8.62390 0.007009 0.008733 -0.005392 0.42265 5.66707 8.62390 0.007009 -0.008733 -0.005392 7.29236 3.11327 2.06474 0.006448 0.012091 0.018899 7.29236 12.94233 2.06474 0.006448 -0.012091 0.018899 5.34052 0.00000 4.81584 -0.005089 0.000000 0.009578 0.95630 0.00000 11.40297 -0.013647 0.000000 0.007375 1.26713 8.02780 6.17800 0.002295 0.000000 -0.013272 0.66260 8.02780 7.62192 -0.011047 0.000000 0.028285 6.95283 10.45620 2.65760 -0.000595 -0.006360 -0.014175 6.95283 5.59940 2.65760 -0.000595 0.006360 -0.014175 7.76238 9.77749 3.89539 0.007175 -0.004143 -0.006124 7.76238 6.27811 3.89539 0.007175 0.004143 -0.006124 2.39627 13.84082 6.19861 0.000737 0.000059 -0.004130 2.39627 2.21478 6.19861 0.000737 -0.000059 -0.004130 1.19763 14.44768 7.00285 0.000244 0.007037 0.001985 1.19763 1.60792 7.00285 0.000244 -0.007037 0.001985 8.26081 10.24631 7.69803 0.021898 0.007146 0.012142 8.26081 5.80929 7.69803 0.021898 -0.007146 0.012142 7.23571 9.68443 6.63899 0.004910 -0.016241 -0.029741 7.23571 6.37117 6.63899 0.004910 0.016241 -0.029741 0.80000 10.02228 3.85433 -0.003080 -0.001623 -0.007728 0.80000 6.03332 3.85433 -0.003080 0.001623 -0.007728 1.31716 11.14477 4.87079 0.008869 0.016406 0.011543 1.31716 4.91083 4.87079 0.008869 -0.016406 0.011543 5.46734 8.02780 9.66880 0.000227 0.000000 -0.009565 6.24206 8.02780 8.31369 -0.034711 0.000000 0.009097 6.16775 0.00000 6.41697 0.013267 0.000000 -0.010740 0.89674 0.00000 9.81777 -0.012729 0.000000 0.019033 5.73763 0.00000 7.91509 0.008482 0.000000 0.017681 1.62009 0.00000 8.40798 0.005055 0.000000 -0.003173 1.34957 2.59944 2.57665 -0.003769 -0.000177 -0.003991 1.34957 13.45616 2.57665 -0.003769 0.000177 -0.003991 0.31881 2.14639 1.49585 -0.003676 -0.001825 -0.004882 0.31881 13.90921 1.49585 -0.003676 0.001825 -0.004882 4.50315 13.42240 9.27711 -0.002433 -0.014505 -0.006270 4.50315 2.63320 9.27711 -0.002433 0.014505 -0.006270 6.00795 14.06427 9.25206 0.000068 -0.000370 -0.006312 6.00795 1.99133 9.25206 0.000068 0.000370 -0.006312 9.49953 10.70302 9.39186 -0.002980 0.002761 0.008629 9.49953 5.35258 9.39186 -0.002980 -0.002761 0.008629 1.25971 9.92632 8.97045 0.005784 -0.007267 -0.000240 1.25971 6.12928 8.97045 0.005784 0.007267 -0.000240 7.11480 2.16624 1.83854 -0.003231 -0.002469 -0.004381 7.11480 13.88936 1.83854 -0.003231 0.002469 -0.004381 6.73089 3.70890 1.51207 -0.008114 0.000324 -0.009239 6.73089 12.34670 1.51207 -0.008114 -0.000324 -0.009239 5.69476 0.00000 3.88155 -0.004321 0.000000 -0.006061 0.11073 0.00000 11.88205 -0.012800 0.000000 -0.011380 4.36661 0.00000 4.72750 0.008484 0.000000 -0.002363 1.66806 0.00000 12.05941 -0.014268 0.000000 0.005197 ----------------------------------------------------------------------------------- total drift: -0.026934 -0.000000 0.014141 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4731585354 eV energy without entropy= -680.4731585354 energy(sigma->0) = -680.47315854 d Force = 0.3729018E-03[ 0.244E-03, 0.502E-03] d Energy = 0.3905071E-03-0.176E-04 d Force = 0.4242276E+01[ 0.424E+01, 0.424E+01] d Ewald = 0.4242275E+01 0.636E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1596250E-02 (-0.1053323E+00) number of electron 560.0000004 magnetization augmentation part 34.9627622 magnetization free energy = -0.670941113813E+03 energy without entropy= -0.670941113813E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2071716E-02 (-0.2284003E-02) number of electron 560.0000004 magnetization augmentation part 34.9626229 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9679 0.9679 free energy = -0.670943185529E+03 energy without entropy= -0.670943185529E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1197099E-03 (-0.4564155E-04) number of electron 560.0000004 magnetization augmentation part 34.9626960 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5356 0.9998 2.0714 free energy = -0.670943065819E+03 energy without entropy= -0.670943065819E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1837263E-04 (-0.4631687E-04) number of electron 560.0000004 magnetization augmentation part 34.9629537 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3307 2.2228 0.8846 0.8846 free energy = -0.670943047446E+03 energy without entropy= -0.670943047446E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.9921641E-06 (-0.8449954E-05) number of electron 560.0000004 magnetization augmentation part 34.9629537 magnetization free energy = -0.670943046454E+03 energy without entropy= -0.670943046454E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0863 2 -39.8065 3 -39.5920 4 -39.5920 5 -39.9266 6 -40.5830 7 -40.4952 8 -40.4952 9 -44.2149 10 -44.2149 11 -42.4045 12 -42.4045 13 -42.3465 14 -42.3651 15 -42.3216 16 -42.3216 17 -99.0881 18 -99.0881 19 -98.7320 20 -98.7320 21 -97.1172 22 -97.1172 23 -97.2135 24 -97.2135 25 -98.1699 26 -98.3639 27 -98.1913 28 -98.1913 29 -98.0989 30 -97.5039 31 -98.1194 32 -98.1194 33 -78.2712 34 -78.2712 35 -78.5334 36 -78.5334 37 -78.5396 38 -78.5396 39 -78.7032 40 -78.7032 41 -78.2845 42 -78.2845 43 -78.4222 44 -78.4222 45 -78.9827 46 -78.9827 47 -78.2518 48 -78.2518 49 -79.3973 50 -80.3051 51 -80.3051 52 -78.9241 53 -78.9241 54 -79.0261 55 -79.0261 56 -79.9944 57 -79.9944 58 -77.0298 59 -77.0298 60 -76.9017 61 -76.9017 62 -76.8385 63 -76.8385 64 -77.0078 65 -77.0078 66 -77.1842 67 -77.1842 68 -76.9179 69 -76.9179 70 -76.1887 71 -76.1887 72 -76.2991 73 -76.2991 74 -78.5280 75 -78.6554 76 -77.9852 77 -80.2120 78 -80.2120 79 -78.1610 80 -78.1610 81 -78.5331 82 -78.5331 83 -80.3621 84 -80.3621 85 -79.5854 86 -77.9389 87 -43.4573 88 -43.2298 89 -43.3269 90 -43.3269 91 -43.5421 92 -43.5421 93 -42.7899 94 -42.7899 95 -42.4298 96 -42.4298 97 -42.4378 98 -42.4378 99 -42.9239 100 -42.9239 101 -43.6427 102 -43.6427 103 -42.6585 104 -42.6585 105 -42.3439 106 -42.4742 107 -42.3678 108 -40.8698 109 -42.5913 110 -42.2773 111 -43.2248 112 -43.2248 113 -43.4048 114 -43.4048 115 -41.7507 116 -41.7507 117 -41.4522 118 -41.4522 119 -42.1580 120 -42.1580 121 -41.3546 122 -41.3546 123 -43.6856 124 -43.6856 125 -43.7873 126 -43.7873 127 -42.9272 128 -41.7282 129 -43.4499 130 -42.0123 E-fermi : -2.6581 XC(G=0): -3.8749 alpha+bet : -3.0568 Fermi energy: -2.6581130073 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7871 2.00000 2 -33.2980 2.00000 3 -33.2174 2.00000 4 -33.2173 2.00000 5 -32.6425 2.00000 6 -32.5342 2.00000 7 -32.3345 2.00000 8 -32.3341 2.00000 9 -27.5229 2.00000 10 -27.5158 2.00000 11 -27.1026 2.00000 12 -27.0947 2.00000 13 -25.5734 2.00000 14 -25.5671 2.00000 15 -25.4557 2.00000 16 -25.4501 2.00000 17 -25.0016 2.00000 18 -24.9997 2.00000 19 -24.7970 2.00000 20 -24.7941 2.00000 21 -24.7598 2.00000 22 -24.7579 2.00000 23 -24.5171 2.00000 24 -24.5154 2.00000 25 -24.2569 2.00000 26 -24.1181 2.00000 27 -23.7531 2.00000 28 -23.7230 2.00000 29 -23.7094 2.00000 30 -23.6941 2.00000 31 -23.4122 2.00000 32 -23.3683 2.00000 33 -23.3556 2.00000 34 -23.3165 2.00000 35 -23.3138 2.00000 36 -23.2489 2.00000 37 -23.2073 2.00000 38 -23.1923 2.00000 39 -23.0955 2.00000 40 -23.0887 2.00000 41 -23.0245 2.00000 42 -22.9638 2.00000 43 -22.9089 2.00000 44 -22.8958 2.00000 45 -22.8500 2.00000 46 -22.7738 2.00000 47 -22.7694 2.00000 48 -22.7483 2.00000 49 -22.7460 2.00000 50 -22.4049 2.00000 51 -21.4811 2.00000 52 -21.4731 2.00000 53 -21.4304 2.00000 54 -21.4286 2.00000 55 -21.3740 2.00000 56 -21.3521 2.00000 57 -21.3291 2.00000 58 -21.3062 2.00000 59 -21.2821 2.00000 60 -21.2731 2.00000 61 -21.2412 2.00000 62 -21.2272 2.00000 63 -17.9956 2.00000 64 -17.8936 2.00000 65 -17.8247 2.00000 66 -17.7729 2.00000 67 -17.7554 2.00000 68 -17.6721 2.00000 69 -17.6559 2.00000 70 -17.3031 2.00000 71 -17.2275 2.00000 72 -17.1745 2.00000 73 -17.1367 2.00000 74 -16.8262 2.00000 75 -16.7806 2.00000 76 -16.7604 2.00000 77 -16.7340 2.00000 78 -16.7190 2.00000 79 -16.7107 2.00000 80 -16.6469 2.00000 81 -16.6452 2.00000 82 -16.5362 2.00000 83 -16.1693 2.00000 84 -16.1586 2.00000 85 -16.0706 2.00000 86 -16.0693 2.00000 87 -16.0350 2.00000 88 -16.0158 2.00000 89 -15.8965 2.00000 90 -15.8790 2.00000 91 -15.8573 2.00000 92 -15.8498 2.00000 93 -15.8378 2.00000 94 -15.8323 2.00000 95 -13.4809 2.00000 96 -13.3257 2.00000 97 -13.2051 2.00000 98 -13.1219 2.00000 99 -12.9992 2.00000 100 -12.8279 2.00000 101 -12.6583 2.00000 102 -12.5613 2.00000 103 -12.4110 2.00000 104 -12.3627 2.00000 105 -12.2420 2.00000 106 -12.2262 2.00000 107 -12.1869 2.00000 108 -12.0481 2.00000 109 -11.8540 2.00000 110 -11.8405 2.00000 111 -11.7374 2.00000 112 -11.6733 2.00000 113 -11.6642 2.00000 114 -11.6083 2.00000 115 -11.5488 2.00000 116 -11.3607 2.00000 117 -11.3229 2.00000 118 -11.1558 2.00000 119 -11.0955 2.00000 120 -11.0287 2.00000 121 -10.9679 2.00000 122 -10.9567 2.00000 123 -10.8925 2.00000 124 -10.8511 2.00000 125 -10.7629 2.00000 126 -10.7556 2.00000 127 -10.7029 2.00000 128 -10.6623 2.00000 129 -10.5955 2.00000 130 -10.5866 2.00000 131 -10.5008 2.00000 132 -10.4142 2.00000 133 -10.4105 2.00000 134 -10.2120 2.00000 135 -10.1678 2.00000 136 -10.0982 2.00000 137 -10.0833 2.00000 138 -10.0504 2.00000 139 -9.9581 2.00000 140 -9.9322 2.00000 141 -9.6935 2.00000 142 -9.6562 2.00000 143 -9.5429 2.00000 144 -9.4242 2.00000 145 -9.3751 2.00000 146 -9.3724 2.00000 147 -9.3521 2.00000 148 -9.2863 2.00000 149 -9.2420 2.00000 150 -8.9930 2.00000 151 -8.9757 2.00000 152 -8.9102 2.00000 153 -8.8956 2.00000 154 -8.7106 2.00000 155 -8.4076 2.00000 156 -8.3640 2.00000 157 -8.3503 2.00000 158 -8.3182 2.00000 159 -8.2277 2.00000 160 -8.1692 2.00000 161 -8.0503 2.00000 162 -8.0088 2.00000 163 -7.9718 2.00000 164 -7.9012 2.00000 165 -7.8943 2.00000 166 -7.8445 2.00000 167 -7.8074 2.00000 168 -7.7750 2.00000 169 -7.7447 2.00000 170 -7.6644 2.00000 171 -7.6616 2.00000 172 -7.5863 2.00000 173 -7.5091 2.00000 174 -7.4575 2.00000 175 -7.4496 2.00000 176 -7.3391 2.00000 177 -7.3373 2.00000 178 -7.2987 2.00000 179 -7.2949 2.00000 180 -7.2474 2.00000 181 -7.2279 2.00000 182 -7.2030 2.00000 183 -7.1785 2.00000 184 -7.1107 2.00000 185 -7.0780 2.00000 186 -7.0675 2.00000 187 -7.0048 2.00000 188 -6.9864 2.00000 189 -6.9309 2.00000 190 -6.9109 2.00000 191 -6.9091 2.00000 192 -6.8387 2.00000 193 -6.7637 2.00000 194 -6.7145 2.00000 195 -6.7051 2.00000 196 -6.6484 2.00000 197 -6.6162 2.00000 198 -6.5439 2.00000 199 -6.4477 2.00000 200 -6.4307 2.00000 201 -6.4282 2.00000 202 -6.3399 2.00000 203 -6.2408 2.00000 204 -6.2236 2.00000 205 -6.2009 2.00000 206 -6.1275 2.00000 207 -6.1176 2.00000 208 -6.0881 2.00000 209 -6.0784 2.00000 210 -6.0649 2.00000 211 -6.0532 2.00000 212 -6.0204 2.00000 213 -6.0203 2.00000 214 -6.0135 2.00000 215 -6.0102 2.00000 216 -5.9692 2.00000 217 -5.9427 2.00000 218 -5.9372 2.00000 219 -5.9153 2.00000 220 -5.8853 2.00000 221 -5.8829 2.00000 222 -5.8797 2.00000 223 -5.8265 2.00000 224 -5.8049 2.00000 225 -5.7804 2.00000 226 -5.7757 2.00000 227 -5.7533 2.00000 228 -5.7391 2.00000 229 -5.6994 2.00000 230 -5.6847 2.00000 231 -5.6610 2.00000 232 -5.6406 2.00000 233 -5.6319 2.00000 234 -5.5483 2.00000 235 -5.5166 2.00000 236 -5.4647 2.00000 237 -5.4119 2.00000 238 -5.3219 2.00000 239 -5.2958 2.00000 240 -5.2646 2.00000 241 -5.2164 2.00000 242 -5.1899 2.00000 243 -5.1647 2.00000 244 -5.1514 2.00000 245 -5.1357 2.00000 246 -5.1029 2.00000 247 -5.0990 2.00000 248 -5.0893 2.00000 249 -5.0636 2.00000 250 -5.0497 2.00000 251 -5.0262 2.00000 252 -5.0139 2.00000 253 -4.9992 2.00000 254 -4.9946 2.00000 255 -4.9748 2.00000 256 -4.9273 2.00000 257 -4.8761 2.00000 258 -4.8283 2.00000 259 -4.8158 2.00000 260 -4.7882 2.00000 261 -4.7880 2.00000 262 -4.7436 2.00000 263 -4.7321 2.00000 264 -4.6990 2.00000 265 -4.6826 2.00000 266 -4.5740 2.00000 267 -4.4703 2.00000 268 -4.3448 2.00000 269 -3.8975 2.00000 270 -3.7254 2.00000 271 -3.6168 2.00000 272 -3.4770 2.00000 273 -3.1498 2.00000 274 -3.0946 2.00000 275 -3.0942 2.00000 276 -3.0661 2.00000 277 -3.0335 2.00000 278 -2.9529 2.00000 279 -2.9258 2.00000 280 -2.9077 2.00000 281 -0.5609 0.00000 282 0.2219 0.00000 283 0.2586 0.00000 284 0.6971 0.00000 285 1.1227 0.00000 286 1.1788 0.00000 287 1.2018 0.00000 288 1.3638 0.00000 289 1.4630 0.00000 290 1.5480 0.00000 291 1.7298 0.00000 292 1.7576 0.00000 293 1.8201 0.00000 294 1.8560 0.00000 295 1.9810 0.00000 296 2.0404 0.00000 297 2.0875 0.00000 298 2.1842 0.00000 299 2.2389 0.00000 300 2.2579 0.00000 301 2.3517 0.00000 302 2.3816 0.00000 303 2.4413 0.00000 304 2.4711 0.00000 305 2.5776 0.00000 306 2.6368 0.00000 307 2.6963 0.00000 308 2.7805 0.00000 309 2.7913 0.00000 310 2.8050 0.00000 311 2.8547 0.00000 312 2.8700 0.00000 313 2.9065 0.00000 314 2.9680 0.00000 315 3.0496 0.00000 316 3.0585 0.00000 317 3.1415 0.00000 318 3.1647 0.00000 319 3.1796 0.00000 320 3.1977 0.00000 321 3.2875 0.00000 322 3.2911 0.00000 323 3.3408 0.00000 324 3.3820 0.00000 325 3.4267 0.00000 326 3.4306 0.00000 327 3.5022 0.00000 328 3.5093 0.00000 329 3.5567 0.00000 330 3.5570 0.00000 331 3.6165 0.00000 332 3.6709 0.00000 333 3.6710 0.00000 334 3.7218 0.00000 335 3.7259 0.00000 336 3.7566 0.00000 337 3.7905 0.00000 338 3.8268 0.00000 339 3.8735 0.00000 340 3.8899 0.00000 341 3.9354 0.00000 342 3.9368 0.00000 343 3.9911 0.00000 344 4.0145 0.00000 345 4.0246 0.00000 346 4.0448 0.00000 347 4.0577 0.00000 348 4.0871 0.00000 349 4.1195 0.00000 350 4.1311 0.00000 351 4.1779 0.00000 352 4.1789 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7871 2.00000 2 -33.2980 2.00000 3 -33.2174 2.00000 4 -33.2173 2.00000 5 -32.6425 2.00000 6 -32.5342 2.00000 7 -32.3345 2.00000 8 -32.3341 2.00000 9 -27.5228 2.00000 10 -27.5157 2.00000 11 -27.1027 2.00000 12 -27.0948 2.00000 13 -25.5727 2.00000 14 -25.5664 2.00000 15 -25.4565 2.00000 16 -25.4508 2.00000 17 -25.0017 2.00000 18 -24.9998 2.00000 19 -24.7970 2.00000 20 -24.7941 2.00000 21 -24.7598 2.00000 22 -24.7580 2.00000 23 -24.5167 2.00000 24 -24.5150 2.00000 25 -24.2569 2.00000 26 -24.1182 2.00000 27 -23.7523 2.00000 28 -23.7221 2.00000 29 -23.7117 2.00000 30 -23.6962 2.00000 31 -23.4116 2.00000 32 -23.3674 2.00000 33 -23.3536 2.00000 34 -23.3168 2.00000 35 -23.3129 2.00000 36 -23.2484 2.00000 37 -23.2074 2.00000 38 -23.1925 2.00000 39 -23.0932 2.00000 40 -23.0875 2.00000 41 -23.0244 2.00000 42 -22.9647 2.00000 43 -22.9115 2.00000 44 -22.8976 2.00000 45 -22.8499 2.00000 46 -22.7739 2.00000 47 -22.7694 2.00000 48 -22.7486 2.00000 49 -22.7461 2.00000 50 -22.4049 2.00000 51 -21.4778 2.00000 52 -21.4702 2.00000 53 -21.4233 2.00000 54 -21.4232 2.00000 55 -21.3721 2.00000 56 -21.3488 2.00000 57 -21.3391 2.00000 58 -21.3156 2.00000 59 -21.2851 2.00000 60 -21.2757 2.00000 61 -21.2406 2.00000 62 -21.2269 2.00000 63 -17.9989 2.00000 64 -17.8936 2.00000 65 -17.8247 2.00000 66 -17.7660 2.00000 67 -17.7559 2.00000 68 -17.6819 2.00000 69 -17.6635 2.00000 70 -17.3026 2.00000 71 -17.2272 2.00000 72 -17.1438 2.00000 73 -17.1346 2.00000 74 -16.8262 2.00000 75 -16.7803 2.00000 76 -16.7604 2.00000 77 -16.7333 2.00000 78 -16.7192 2.00000 79 -16.7124 2.00000 80 -16.6458 2.00000 81 -16.6446 2.00000 82 -16.5568 2.00000 83 -16.1684 2.00000 84 -16.1593 2.00000 85 -16.0719 2.00000 86 -16.0697 2.00000 87 -16.0356 2.00000 88 -16.0157 2.00000 89 -15.8958 2.00000 90 -15.8793 2.00000 91 -15.8572 2.00000 92 -15.8479 2.00000 93 -15.8385 2.00000 94 -15.8324 2.00000 95 -13.4328 2.00000 96 -13.2759 2.00000 97 -13.1964 2.00000 98 -13.1255 2.00000 99 -13.0588 2.00000 100 -12.9089 2.00000 101 -12.6548 2.00000 102 -12.5610 2.00000 103 -12.4078 2.00000 104 -12.3604 2.00000 105 -12.2435 2.00000 106 -12.2261 2.00000 107 -12.1875 2.00000 108 -12.0456 2.00000 109 -11.8765 2.00000 110 -11.8730 2.00000 111 -11.7556 2.00000 112 -11.6654 2.00000 113 -11.6298 2.00000 114 -11.5354 2.00000 115 -11.5327 2.00000 116 -11.3539 2.00000 117 -11.3299 2.00000 118 -11.1807 2.00000 119 -11.1074 2.00000 120 -11.0682 2.00000 121 -10.9370 2.00000 122 -10.9052 2.00000 123 -10.8965 2.00000 124 -10.8509 2.00000 125 -10.8045 2.00000 126 -10.8011 2.00000 127 -10.7467 2.00000 128 -10.6616 2.00000 129 -10.5817 2.00000 130 -10.5722 2.00000 131 -10.4488 2.00000 132 -10.4254 2.00000 133 -10.3832 2.00000 134 -10.1750 2.00000 135 -10.1651 2.00000 136 -10.0926 2.00000 137 -10.0880 2.00000 138 -10.0532 2.00000 139 -9.9711 2.00000 140 -9.9276 2.00000 141 -9.7131 2.00000 142 -9.6790 2.00000 143 -9.5524 2.00000 144 -9.4273 2.00000 145 -9.4164 2.00000 146 -9.3566 2.00000 147 -9.3185 2.00000 148 -9.2764 2.00000 149 -9.1372 2.00000 150 -9.0453 2.00000 151 -8.9793 2.00000 152 -8.9523 2.00000 153 -8.8937 2.00000 154 -8.6851 2.00000 155 -8.4510 2.00000 156 -8.4064 2.00000 157 -8.3780 2.00000 158 -8.2953 2.00000 159 -8.2213 2.00000 160 -8.1656 2.00000 161 -7.9948 2.00000 162 -7.9872 2.00000 163 -7.9606 2.00000 164 -7.9545 2.00000 165 -7.9228 2.00000 166 -7.8454 2.00000 167 -7.7730 2.00000 168 -7.7671 2.00000 169 -7.7376 2.00000 170 -7.6473 2.00000 171 -7.6380 2.00000 172 -7.5741 2.00000 173 -7.5028 2.00000 174 -7.4893 2.00000 175 -7.4785 2.00000 176 -7.4192 2.00000 177 -7.4019 2.00000 178 -7.2912 2.00000 179 -7.2384 2.00000 180 -7.2141 2.00000 181 -7.1797 2.00000 182 -7.1632 2.00000 183 -7.1249 2.00000 184 -7.0824 2.00000 185 -7.0644 2.00000 186 -7.0512 2.00000 187 -7.0273 2.00000 188 -6.9432 2.00000 189 -6.9424 2.00000 190 -6.9047 2.00000 191 -6.9003 2.00000 192 -6.8225 2.00000 193 -6.8211 2.00000 194 -6.7250 2.00000 195 -6.7239 2.00000 196 -6.6980 2.00000 197 -6.6685 2.00000 198 -6.5388 2.00000 199 -6.4562 2.00000 200 -6.4016 2.00000 201 -6.3511 2.00000 202 -6.3078 2.00000 203 -6.2751 2.00000 204 -6.2242 2.00000 205 -6.1914 2.00000 206 -6.1509 2.00000 207 -6.1135 2.00000 208 -6.0828 2.00000 209 -6.0495 2.00000 210 -6.0492 2.00000 211 -6.0300 2.00000 212 -6.0300 2.00000 213 -6.0214 2.00000 214 -6.0000 2.00000 215 -5.9958 2.00000 216 -5.9901 2.00000 217 -5.9798 2.00000 218 -5.9509 2.00000 219 -5.9290 2.00000 220 -5.9129 2.00000 221 -5.8738 2.00000 222 -5.8684 2.00000 223 -5.8506 2.00000 224 -5.8041 2.00000 225 -5.7909 2.00000 226 -5.7790 2.00000 227 -5.7590 2.00000 228 -5.7454 2.00000 229 -5.7154 2.00000 230 -5.6957 2.00000 231 -5.6820 2.00000 232 -5.6319 2.00000 233 -5.6065 2.00000 234 -5.5116 2.00000 235 -5.4885 2.00000 236 -5.4606 2.00000 237 -5.3970 2.00000 238 -5.3428 2.00000 239 -5.2877 2.00000 240 -5.2793 2.00000 241 -5.1974 2.00000 242 -5.1900 2.00000 243 -5.1742 2.00000 244 -5.1658 2.00000 245 -5.1571 2.00000 246 -5.1194 2.00000 247 -5.1190 2.00000 248 -5.0994 2.00000 249 -5.0872 2.00000 250 -5.0580 2.00000 251 -5.0469 2.00000 252 -5.0244 2.00000 253 -5.0189 2.00000 254 -4.9704 2.00000 255 -4.9203 2.00000 256 -4.9190 2.00000 257 -4.8823 2.00000 258 -4.8788 2.00000 259 -4.8247 2.00000 260 -4.8006 2.00000 261 -4.7786 2.00000 262 -4.7572 2.00000 263 -4.7340 2.00000 264 -4.7002 2.00000 265 -4.6910 2.00000 266 -4.5703 2.00000 267 -4.4694 2.00000 268 -4.3473 2.00000 269 -3.8450 2.00000 270 -3.6797 2.00000 271 -3.6621 2.00000 272 -3.5229 2.00000 273 -3.1528 2.00000 274 -3.0988 2.00000 275 -3.0899 2.00000 276 -3.0722 2.00000 277 -3.0124 2.00000 278 -2.9417 2.00000 279 -2.9406 2.00000 280 -2.9193 2.00000 281 -0.0698 0.00000 282 -0.0361 0.00000 283 0.5473 0.00000 284 0.7203 0.00000 285 0.7516 0.00000 286 0.9061 0.00000 287 0.9317 0.00000 288 1.2195 0.00000 289 1.6107 0.00000 290 1.7086 0.00000 291 1.7242 0.00000 292 1.7699 0.00000 293 1.8669 0.00000 294 1.8919 0.00000 295 1.9783 0.00000 296 2.0778 0.00000 297 2.1162 0.00000 298 2.1485 0.00000 299 2.2240 0.00000 300 2.3497 0.00000 301 2.3763 0.00000 302 2.4208 0.00000 303 2.5150 0.00000 304 2.5516 0.00000 305 2.5908 0.00000 306 2.6377 0.00000 307 2.6895 0.00000 308 2.6926 0.00000 309 2.7723 0.00000 310 2.7994 0.00000 311 2.8325 0.00000 312 2.8958 0.00000 313 2.9160 0.00000 314 3.0013 0.00000 315 3.0355 0.00000 316 3.0834 0.00000 317 3.1684 0.00000 318 3.1727 0.00000 319 3.2206 0.00000 320 3.2296 0.00000 321 3.2398 0.00000 322 3.2652 0.00000 323 3.2739 0.00000 324 3.3616 0.00000 325 3.3979 0.00000 326 3.4248 0.00000 327 3.4534 0.00000 328 3.4717 0.00000 329 3.5300 0.00000 330 3.5833 0.00000 331 3.6069 0.00000 332 3.6475 0.00000 333 3.6704 0.00000 334 3.7263 0.00000 335 3.7531 0.00000 336 3.7570 0.00000 337 3.7720 0.00000 338 3.8048 0.00000 339 3.8109 0.00000 340 3.8146 0.00000 341 3.8685 0.00000 342 3.9036 0.00000 343 3.9127 0.00000 344 3.9281 0.00000 345 3.9711 0.00000 346 4.0498 0.00000 347 4.0498 0.00000 348 4.0946 0.00000 349 4.1125 0.00000 350 4.1177 0.00000 351 4.1608 0.00000 352 4.1719 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.092 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.092 -1.337 0.000 0.003 -0.002 0.000 0.003 -0.002 0.000 0.000 -18.259 0.000 -0.000 -17.959 0.000 -0.000 0.001 0.003 0.000 -18.264 0.007 0.000 -17.964 0.007 -0.001 -0.002 -0.000 0.007 -18.256 -0.000 0.007 -17.957 0.000 0.000 -17.959 0.000 -0.000 -17.658 0.000 -0.000 0.001 0.003 0.000 -17.964 0.007 0.000 -17.663 0.007 -0.001 -0.002 -0.000 0.007 -17.957 -0.000 0.007 -17.656 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 0.000 0.000 0.002 0.000 -0.000 0.002 0.000 -0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.006 0.001 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.048 -0.022 0.000 -0.048 0.022 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.197 0.000 -0.225 0.091 0.000 0.191 -0.077 0.000 0.000 -0.008 0.008 0.000 0.000 0.000 3.155 0.000 0.000 -1.143 0.000 0.000 0.057 -0.039 0.000 0.000 0.000 0.048 -0.225 0.000 2.618 0.366 0.000 -0.670 -0.294 0.000 0.000 -0.039 0.006 0.008 -0.022 0.091 0.000 0.366 3.162 0.000 -0.294 -1.131 0.000 0.000 -0.015 -0.025 -0.026 0.000 0.000 -1.143 0.000 0.000 1.141 0.000 0.000 -0.049 0.032 0.000 0.000 0.000 -0.048 0.191 0.000 -0.670 -0.294 0.000 0.731 0.224 0.000 0.000 0.031 -0.004 -0.007 0.022 -0.077 0.000 -0.294 -1.131 0.000 0.224 1.111 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.057 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.039 0.000 0.000 0.032 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.039 -0.015 0.000 0.031 0.012 0.000 0.000 0.005 -0.001 -0.001 -0.004 0.008 0.000 0.006 -0.025 0.000 -0.004 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.000 0.000 0.008 -0.026 0.000 -0.007 0.025 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130489 Edisp (eV): -9.53010 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127455.49188126752.50144************ 0.00000 0.00000 710.66216 Hartree136457.12646136445.37205************ -0.00000 -0.00000 441.34484 E(xc) -2505.61319 -2509.46891 -2506.63858 0.00000 0.00000 2.13578 Local ************************254784.63259 -0.00000 -0.00000 -1102.76542 n-local -683.13586 -691.94127 -680.78181 -0.00000 0.00000 -2.77665 augment 154.33139 170.08891 156.05181 0.00000 0.00000 -2.60954 Kinetic 10154.44096 10374.98163 10180.01438 -0.00000 0.00000 -46.30912 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.70367 -11.20539 -8.36386 -0.00000 -0.00000 0.42388 ------------------------------------------------------------------------------------- Total -5.29569 -5.72766 -3.21231 0.00000 0.00000 0.10594 in kB -2.20147 -2.38104 -1.33539 0.00000 0.00000 0.04404 external pressure = -1.97 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.605E+02 0.768E-11 0.133E+04 0.599E+02 0.107E-10 -.133E+04 0.596E+00 0.000E+00 -.136E+01 0.532E-02 -.333E-12 -.945E-02 -.504E+02 -.313E-11 0.873E+03 0.499E+02 0.280E-12 -.869E+03 0.507E+00 0.000E+00 -.318E+01 -.288E-03 0.632E-12 -.409E-02 0.871E+02 -.649E+02 0.670E+03 -.873E+02 0.644E+02 -.668E+03 0.130E+00 0.397E+00 -.241E+01 0.145E-02 0.653E-02 0.185E-02 0.871E+02 0.649E+02 0.670E+03 -.873E+02 -.644E+02 -.668E+03 0.130E+00 -.397E+00 -.241E+01 0.145E-02 -.653E-02 0.185E-02 -.838E+02 0.977E-12 0.773E+03 0.834E+02 0.299E-11 -.772E+03 0.337E+00 0.000E+00 -.603E+00 -.285E-02 -.139E-11 0.628E-03 -.603E+02 0.483E-11 0.135E+04 0.590E+02 0.301E-11 -.134E+04 0.131E+01 0.000E+00 -.253E+01 -.199E-02 0.227E-12 0.925E-03 -.634E+01 -.452E+02 0.135E+04 0.748E+01 0.456E+02 -.135E+04 -.104E+01 -.433E+00 -.306E+01 -.381E-02 -.567E-02 -.295E-02 -.634E+01 0.452E+02 0.135E+04 0.748E+01 -.456E+02 -.135E+04 -.104E+01 0.433E+00 -.306E+01 -.381E-02 0.567E-02 -.295E-02 -.478E+01 0.213E+02 0.230E+03 0.450E+01 -.206E+02 -.229E+03 0.278E+00 -.650E+00 -.108E+01 0.134E-03 0.818E-03 -.115E-03 -.478E+01 -.213E+02 0.230E+03 0.450E+01 0.206E+02 -.229E+03 0.278E+00 0.650E+00 -.108E+01 0.134E-03 -.818E-03 -.115E-03 -.137E+02 0.639E+01 -.130E+03 0.136E+02 -.579E+01 0.132E+03 0.423E-01 -.605E+00 -.194E+01 -.536E-03 0.824E-03 0.486E-03 -.137E+02 -.639E+01 -.130E+03 0.136E+02 0.579E+01 0.132E+03 0.423E-01 0.605E+00 -.194E+01 -.536E-03 -.824E-03 0.486E-03 0.111E+02 0.365E-13 -.152E+03 -.114E+02 0.214E-12 0.154E+03 0.292E+00 0.000E+00 -.157E+01 -.188E-03 -.554E-13 0.363E-03 0.520E+01 0.142E-12 -.136E+03 -.488E+01 -.161E-12 0.137E+03 -.324E+00 0.000E+00 -.123E+01 -.676E-04 0.361E-12 0.199E-02 -.573E+00 0.191E+02 -.151E+03 0.289E+00 -.190E+02 0.153E+03 0.253E+00 -.113E+00 -.190E+01 -.973E-04 0.103E-02 0.134E-02 -.573E+00 -.191E+02 -.151E+03 0.289E+00 0.190E+02 0.153E+03 0.253E+00 0.113E+00 -.190E+01 -.973E-04 -.103E-02 0.134E-02 0.600E+01 0.268E+02 0.785E+02 -.620E+01 -.289E+02 -.745E+02 0.266E+00 0.206E+01 -.415E+01 0.302E-02 -.889E-03 0.163E-02 0.600E+01 -.268E+02 0.785E+02 -.620E+01 0.289E+02 -.745E+02 0.266E+00 -.206E+01 -.415E+01 0.302E-02 0.889E-03 0.163E-02 -.202E+01 0.128E+02 0.109E+03 0.343E+01 -.134E+02 -.108E+03 -.136E+01 0.611E+00 -.591E+00 -.310E-02 0.306E-02 -.226E-02 -.202E+01 -.128E+02 0.109E+03 0.343E+01 0.134E+02 -.108E+03 -.136E+01 -.611E+00 -.591E+00 -.310E-02 -.306E-02 -.226E-02 0.220E+02 0.428E+02 -.859E+03 -.203E+02 -.434E+02 0.866E+03 -.164E+01 0.565E+00 -.686E+01 0.158E-02 0.240E-02 0.144E-02 0.220E+02 -.428E+02 -.859E+03 -.203E+02 0.434E+02 0.866E+03 -.164E+01 -.565E+00 -.686E+01 0.158E-02 -.240E-02 0.144E-02 -.800E+01 0.162E+02 -.845E+03 0.879E+01 -.148E+02 0.853E+03 -.766E+00 -.140E+01 -.787E+01 0.860E-03 0.251E-02 0.270E-02 -.800E+01 -.162E+02 -.845E+03 0.879E+01 0.148E+02 0.853E+03 -.766E+00 0.140E+01 -.787E+01 0.860E-03 -.251E-02 0.270E-02 0.121E+02 -.630E-11 0.865E+03 -.120E+02 -.351E-12 -.865E+03 -.169E+00 0.000E+00 0.112E+00 -.153E-02 0.559E-12 -.717E-02 -.650E+02 -.548E-11 0.287E+03 0.651E+02 0.487E-11 -.286E+03 -.149E+00 0.000E+00 -.774E+00 0.650E-02 0.171E-11 0.755E-03 -.487E+02 -.546E+02 0.622E+03 0.491E+02 0.548E+02 -.621E+03 -.330E+00 -.235E+00 -.685E+00 -.277E-02 0.146E-02 0.197E-03 -.487E+02 0.546E+02 0.622E+03 0.491E+02 -.548E+02 -.621E+03 -.330E+00 0.235E+00 -.685E+00 -.277E-02 -.146E-02 0.197E-03 0.133E+02 0.262E-12 0.100E+04 -.128E+02 0.355E-11 -.100E+04 -.623E+00 0.000E+00 0.584E+00 0.116E-02 -.112E-11 0.206E-02 0.278E+02 -.324E-12 0.110E+04 -.283E+02 0.210E-11 -.110E+04 0.553E+00 0.000E+00 0.622E+00 -.194E-02 -.102E-11 0.143E-02 0.483E+02 -.332E+02 0.110E+04 -.489E+02 0.336E+02 -.110E+04 0.514E+00 -.407E+00 0.103E+01 0.801E-03 0.978E-03 -.459E-02 0.483E+02 0.332E+02 0.110E+04 -.489E+02 -.336E+02 -.110E+04 0.514E+00 0.407E+00 0.103E+01 0.801E-03 -.978E-03 -.459E-02 -.144E+03 -.139E+03 -.143E+03 0.170E+03 0.167E+03 0.161E+03 -.261E+02 -.285E+02 -.183E+02 -.123E-02 -.142E-02 -.130E-02 -.144E+03 0.139E+03 -.143E+03 0.170E+03 -.167E+03 0.161E+03 -.261E+02 0.285E+02 -.183E+02 -.123E-02 0.142E-02 -.130E-02 -.128E+03 0.246E+03 -.297E+02 0.155E+03 -.282E+03 0.356E+02 -.271E+02 0.359E+02 -.585E+01 0.301E-02 0.133E-03 0.528E-03 -.128E+03 -.246E+03 -.297E+02 0.155E+03 0.282E+03 0.356E+02 -.271E+02 -.359E+02 -.585E+01 0.301E-02 -.133E-03 0.528E-03 0.235E+03 0.643E+02 -.131E+03 -.278E+03 -.710E+02 0.146E+03 0.426E+02 0.672E+01 -.160E+02 0.414E-02 0.203E-02 -.144E-03 0.235E+03 -.643E+02 -.131E+03 -.278E+03 0.710E+02 0.146E+03 0.426E+02 -.672E+01 -.160E+02 0.414E-02 -.203E-02 -.144E-03 -.889E+02 -.200E+03 -.858E+02 0.103E+03 0.238E+03 0.974E+02 -.141E+02 -.381E+02 -.117E+02 -.901E-03 -.115E-02 -.128E-02 -.889E+02 0.200E+03 -.858E+02 0.103E+03 -.238E+03 0.974E+02 -.141E+02 0.381E+02 -.117E+02 -.901E-03 0.115E-02 -.128E-02 -.579E+02 0.216E+03 -.611E+02 0.653E+02 -.256E+03 0.725E+02 -.739E+01 0.401E+02 -.115E+02 -.426E-02 0.600E-02 -.129E-02 -.579E+02 -.216E+03 -.611E+02 0.653E+02 0.256E+03 0.725E+02 -.739E+01 -.401E+02 -.115E+02 -.426E-02 -.600E-02 -.129E-02 0.201E+03 -.371E+02 0.114E+02 -.238E+03 0.492E+02 -.437E+01 0.373E+02 -.122E+02 -.707E+01 0.950E-03 0.534E-02 0.119E-03 0.201E+03 0.371E+02 0.114E+02 -.238E+03 -.492E+02 -.437E+01 0.373E+02 0.122E+02 -.707E+01 0.950E-03 -.534E-02 0.119E-03 0.162E+02 -.189E+02 0.611E+03 -.215E+02 0.294E+02 -.644E+03 0.528E+01 -.104E+02 0.329E+02 0.149E-02 -.104E-03 0.447E-02 0.162E+02 0.189E+02 0.611E+03 -.215E+02 -.294E+02 -.644E+03 0.528E+01 0.104E+02 0.329E+02 0.149E-02 0.104E-03 0.447E-02 -.688E+02 0.175E+02 0.654E+03 0.768E+02 -.164E+02 -.695E+03 -.801E+01 -.111E+01 0.412E+02 0.341E-03 0.382E-02 0.179E-02 -.688E+02 -.175E+02 0.654E+03 0.768E+02 0.164E+02 -.695E+03 -.801E+01 0.111E+01 0.412E+02 0.341E-03 -.382E-02 0.179E-02 0.130E+03 0.237E-11 -.168E+03 -.932E+02 -.645E-12 0.184E+03 -.363E+02 0.000E+00 -.157E+02 -.925E-02 0.944E-12 0.965E-02 -.374E+02 0.437E+02 0.629E+03 0.600E+02 -.266E+02 -.635E+03 -.226E+02 -.171E+02 0.603E+01 0.215E-02 -.127E-02 -.536E-02 -.374E+02 -.437E+02 0.629E+03 0.600E+02 0.266E+02 -.635E+03 -.226E+02 0.171E+02 0.603E+01 0.215E-02 0.127E-02 -.536E-02 -.188E+03 -.112E+03 -.223E+03 0.210E+03 0.110E+03 0.260E+03 -.223E+02 0.226E+01 -.367E+02 -.210E-02 0.338E-02 0.286E-02 -.188E+03 0.112E+03 -.223E+03 0.210E+03 -.110E+03 0.260E+03 -.223E+02 -.226E+01 -.367E+02 -.210E-02 -.338E-02 0.286E-02 -.207E+02 0.156E+03 -.306E+03 -.808E+01 -.148E+03 0.331E+03 0.287E+02 -.757E+01 -.254E+02 0.120E-01 -.122E-02 0.518E-02 -.207E+02 -.156E+03 -.306E+03 -.808E+01 0.148E+03 0.331E+03 0.287E+02 0.757E+01 -.254E+02 0.120E-01 0.122E-02 0.518E-02 0.488E+02 0.673E+02 0.540E+03 -.587E+02 -.425E+02 -.556E+03 0.995E+01 -.249E+02 0.160E+02 0.142E-04 0.369E-02 0.257E-02 0.488E+02 -.673E+02 0.540E+03 -.587E+02 0.425E+02 -.556E+03 0.995E+01 0.249E+02 0.160E+02 0.142E-04 -.369E-02 0.257E-02 0.726E+02 -.250E+03 -.645E+03 -.828E+02 0.284E+03 0.633E+03 0.102E+02 -.344E+02 0.120E+02 0.321E-03 0.525E-03 0.305E-02 0.726E+02 0.250E+03 -.645E+03 -.828E+02 -.284E+03 0.633E+03 0.102E+02 0.344E+02 0.120E+02 0.321E-03 -.525E-03 0.305E-02 0.133E+03 0.288E+03 -.749E+03 -.149E+03 -.321E+03 0.743E+03 0.161E+02 0.336E+02 0.612E+01 -.119E-02 -.333E-03 0.235E-02 0.133E+03 -.288E+03 -.749E+03 -.149E+03 0.321E+03 0.743E+03 0.161E+02 -.336E+02 0.612E+01 -.119E-02 0.333E-03 0.235E-02 -.262E+03 0.217E+02 -.654E+03 0.298E+03 -.168E+02 0.641E+03 -.361E+02 -.498E+01 0.134E+02 0.708E-02 0.635E-03 -.155E-03 -.262E+03 -.217E+02 -.654E+03 0.298E+03 0.168E+02 0.641E+03 -.361E+02 0.498E+01 0.134E+02 0.708E-02 -.635E-03 -.155E-03 0.185E+03 -.196E+03 -.722E+03 -.206E+03 0.224E+03 0.714E+03 0.209E+02 -.279E+02 0.818E+01 -.142E-02 0.515E-02 -.998E-03 0.185E+03 0.196E+03 -.722E+03 -.206E+03 -.224E+03 0.714E+03 0.209E+02 0.279E+02 0.818E+01 -.142E-02 -.515E-02 -.998E-03 0.132E+03 0.221E+03 -.660E+03 -.149E+03 -.247E+03 0.650E+03 0.168E+02 0.265E+02 0.109E+02 -.130E-02 0.736E-03 0.402E-02 0.132E+03 -.221E+03 -.660E+03 -.149E+03 0.247E+03 0.650E+03 0.168E+02 -.265E+02 0.109E+02 -.130E-02 -.736E-03 0.402E-02 -.279E+03 0.551E+02 -.749E+03 0.319E+03 -.625E+02 0.744E+03 -.400E+02 0.742E+01 0.499E+01 0.328E-02 0.250E-02 0.528E-02 -.279E+03 -.551E+02 -.749E+03 0.319E+03 0.625E+02 0.744E+03 -.400E+02 -.742E+01 0.499E+01 0.328E-02 -.250E-02 0.528E-02 0.538E+00 0.485E+02 -.125E+04 0.397E+01 -.474E+02 0.131E+04 -.452E+01 -.118E+01 -.531E+02 -.280E-03 0.299E-03 0.410E-02 0.538E+00 -.485E+02 -.125E+04 0.397E+01 0.474E+02 0.131E+04 -.452E+01 0.118E+01 -.531E+02 -.280E-03 -.299E-03 0.410E-02 0.339E+02 0.196E+02 -.125E+04 -.413E+02 -.203E+02 0.130E+04 0.746E+01 0.732E+00 -.537E+02 -.171E-02 0.209E-02 -.211E-02 0.339E+02 -.196E+02 -.125E+04 -.413E+02 0.203E+02 0.130E+04 0.746E+01 -.732E+00 -.537E+02 -.171E-02 -.209E-02 -.211E-02 -.128E+03 -.428E-11 -.593E+03 0.965E+02 -.387E-12 0.575E+03 0.313E+02 0.000E+00 0.182E+02 -.792E-03 0.175E-11 -.833E-02 0.138E+03 -.135E-11 -.260E+03 -.103E+03 0.918E-12 0.268E+03 -.356E+02 0.000E+00 -.860E+01 -.210E-02 -.586E-12 0.173E-03 -.145E+03 0.878E-12 -.570E+03 0.115E+03 -.169E-13 0.560E+03 0.306E+02 0.000E+00 0.106E+02 -.291E-02 -.183E-12 0.580E-02 -.161E+01 -.650E+02 0.901E+03 -.655E+01 0.973E+02 -.907E+03 0.817E+01 -.324E+02 0.575E+01 -.167E-02 -.145E-02 0.139E-04 -.161E+01 0.650E+02 0.901E+03 -.655E+01 -.973E+02 -.907E+03 0.817E+01 0.324E+02 0.575E+01 -.167E-02 0.145E-02 0.139E-04 0.123E+03 -.128E+03 -.569E+03 -.122E+03 0.127E+03 0.531E+03 -.959E+00 0.124E+01 0.383E+02 -.343E-03 -.947E-03 -.258E-02 0.123E+03 0.128E+03 -.569E+03 -.122E+03 -.127E+03 0.531E+03 -.959E+00 -.124E+01 0.383E+02 -.343E-03 0.947E-03 -.258E-02 0.101E+03 0.167E+03 -.543E+03 -.109E+03 -.168E+03 0.507E+03 0.774E+01 0.131E+01 0.355E+02 0.110E-02 0.291E-02 0.665E-02 0.101E+03 -.167E+03 -.543E+03 -.109E+03 0.168E+03 0.507E+03 0.774E+01 -.131E+01 0.355E+02 0.110E-02 -.291E-02 0.665E-02 0.144E+02 0.529E+01 0.864E+03 0.669E+01 0.440E+01 -.840E+03 -.211E+02 -.966E+01 -.238E+02 -.376E-03 -.324E-03 0.194E-02 0.144E+02 -.529E+01 0.864E+03 0.669E+01 -.440E+01 -.840E+03 -.211E+02 0.966E+01 -.238E+02 -.376E-03 0.324E-03 0.194E-02 0.616E+02 0.176E-11 0.275E+03 -.388E+02 0.184E-11 -.243E+03 -.229E+02 0.000E+00 -.322E+02 -.834E-03 -.710E-12 0.407E-02 -.134E+03 0.153E-11 -.946E+03 0.138E+03 0.210E-12 0.906E+03 -.409E+01 0.000E+00 0.398E+02 -.268E-01 -.594E-14 -.313E-02 0.413E+02 0.991E-13 0.879E+02 -.431E+02 -.106E-12 -.962E+02 0.179E+01 0.000E+00 0.831E+01 -.850E-03 0.145E-12 -.170E-03 0.902E+02 0.358E-12 -.912E+02 -.974E+02 -.957E-13 0.958E+02 0.714E+01 0.000E+00 -.460E+01 -.460E-03 0.143E-12 0.783E-03 0.540E+02 0.939E+01 0.149E+03 -.599E+02 -.955E+01 -.153E+03 0.584E+01 0.123E+00 0.375E+01 0.612E-03 0.483E-03 -.519E-04 0.540E+02 -.939E+01 0.149E+03 -.599E+02 0.955E+01 -.153E+03 0.584E+01 -.123E+00 0.375E+01 0.612E-03 -.483E-03 -.519E-04 -.940E+00 0.527E+02 0.304E+02 0.729E+00 -.580E+02 -.251E+02 0.190E+00 0.522E+01 -.522E+01 0.370E-03 0.417E-03 -.425E-04 -.940E+00 -.527E+02 0.304E+02 0.729E+00 0.580E+02 -.251E+02 0.190E+00 -.522E+01 -.522E+01 0.370E-03 -.417E-03 -.425E-04 -.424E+02 -.684E+01 0.730E+02 0.452E+02 0.521E+01 -.806E+02 -.278E+01 0.168E+01 0.756E+01 -.213E-03 0.357E-03 0.328E-03 -.424E+02 0.684E+01 0.730E+02 0.452E+02 -.521E+01 -.806E+02 -.278E+01 -.168E+01 0.756E+01 -.213E-03 -.357E-03 0.328E-03 0.202E+02 -.441E+02 -.182E+02 -.273E+02 0.474E+02 0.176E+02 0.707E+01 -.334E+01 0.536E+00 0.383E-04 -.175E-03 0.189E-03 0.202E+02 0.441E+02 -.182E+02 -.273E+02 -.474E+02 0.176E+02 0.707E+01 0.334E+01 0.536E+00 0.383E-04 0.175E-03 0.189E-03 -.641E+02 0.268E+02 -.666E+02 0.720E+02 -.257E+02 0.685E+02 -.782E+01 -.106E+01 -.184E+01 0.620E-03 0.409E-03 0.277E-03 -.641E+02 -.268E+02 -.666E+02 0.720E+02 0.257E+02 0.685E+02 -.782E+01 0.106E+01 -.184E+01 0.620E-03 -.409E-03 0.277E-03 -.465E+01 0.514E+02 0.529E+02 0.392E+01 -.553E+02 -.603E+02 0.756E+00 0.383E+01 0.734E+01 0.672E-03 0.465E-04 -.255E-03 -.465E+01 -.514E+02 0.529E+02 0.392E+01 0.553E+02 -.603E+02 0.756E+00 -.383E+01 0.734E+01 0.672E-03 -.465E-04 -.255E-03 0.888E+01 0.885E+02 0.978E+02 -.897E+01 -.964E+02 -.991E+02 0.104E+00 0.787E+01 0.133E+01 -.274E-03 0.451E-03 0.248E-04 0.888E+01 -.885E+02 0.978E+02 -.897E+01 0.964E+02 -.991E+02 0.104E+00 -.787E+01 0.133E+01 -.274E-03 -.451E-03 0.248E-04 -.150E+02 0.288E+01 0.138E+02 0.185E+02 -.169E+01 -.770E+01 -.349E+01 -.120E+01 -.601E+01 -.325E-03 0.638E-03 0.352E-03 -.150E+02 -.288E+01 0.138E+02 0.185E+02 0.169E+01 -.770E+01 -.349E+01 0.120E+01 -.601E+01 -.325E-03 -.638E-03 0.352E-03 -.355E+02 -.510E-12 -.219E+03 0.363E+02 -.461E-13 0.227E+03 -.819E+00 0.000E+00 -.847E+01 -.155E-03 0.183E-12 0.574E-03 -.938E+02 -.443E-12 -.559E+02 0.102E+03 -.742E-13 0.524E+02 -.773E+01 0.000E+00 0.355E+01 -.851E-03 0.255E-12 0.760E-03 0.440E+02 0.184E-12 0.530E+02 -.468E+02 0.207E-12 -.606E+02 0.275E+01 0.000E+00 0.762E+01 -.213E-03 -.116E-12 -.412E-03 -.397E+02 -.102E-13 -.180E+03 0.406E+02 0.594E-13 0.187E+03 -.947E+00 0.000E+00 -.700E+01 -.597E-03 -.191E-13 -.384E-03 0.935E+02 0.283E-13 -.115E+03 -.100E+03 0.118E-12 0.120E+03 0.668E+01 0.000E+00 -.520E+01 -.355E-03 -.667E-13 0.356E-03 -.105E+03 0.112E-12 -.536E+02 0.113E+03 -.142E-12 0.500E+02 -.767E+01 0.000E+00 0.367E+01 0.297E-04 -.604E-13 0.115E-03 -.506E+02 0.219E+02 0.966E+02 0.557E+02 -.243E+02 -.928E+02 -.508E+01 0.235E+01 -.381E+01 -.346E-03 -.167E-03 -.107E-03 -.506E+02 -.219E+02 0.966E+02 0.557E+02 0.243E+02 -.928E+02 -.508E+01 -.235E+01 -.381E+01 -.346E-03 0.167E-03 -.107E-03 0.199E+02 0.491E+02 0.193E+03 -.220E+02 -.553E+02 -.197E+03 0.210E+01 0.612E+01 0.398E+01 -.584E-04 0.608E-04 0.856E-04 0.199E+02 -.491E+02 0.193E+03 -.220E+02 0.553E+02 -.197E+03 0.210E+01 -.612E+01 0.398E+01 -.584E-04 -.608E-04 0.856E-04 0.631E+02 -.194E+02 -.165E+03 -.698E+02 0.176E+02 0.170E+03 0.669E+01 0.182E+01 -.437E+01 0.142E-03 0.151E-03 0.411E-04 0.631E+02 0.194E+02 -.165E+03 -.698E+02 -.176E+02 0.170E+03 0.669E+01 -.182E+01 -.437E+01 0.142E-03 -.151E-03 0.411E-04 -.931E+01 -.463E+02 -.162E+03 0.150E+02 0.497E+02 0.166E+03 -.572E+01 -.340E+01 -.388E+01 -.123E-03 0.115E-03 -.163E-03 -.931E+01 0.463E+02 -.162E+03 0.150E+02 -.497E+02 0.166E+03 -.572E+01 0.340E+01 -.388E+01 -.123E-03 -.115E-03 -.163E-03 0.440E+02 0.154E+02 -.190E+03 -.486E+02 -.127E+02 0.196E+03 0.451E+01 -.269E+01 -.628E+01 -.105E-03 0.317E-03 0.772E-03 0.440E+02 -.154E+02 -.190E+03 -.486E+02 0.127E+02 0.196E+03 0.451E+01 0.269E+01 -.628E+01 -.105E-03 -.317E-03 0.772E-03 -.117E+02 0.500E+02 -.133E+03 0.173E+02 -.531E+02 0.136E+03 -.561E+01 0.317E+01 -.218E+01 0.248E-03 0.150E-03 0.103E-02 -.117E+02 -.500E+02 -.133E+03 0.173E+02 0.531E+02 0.136E+03 -.561E+01 -.317E+01 -.218E+01 0.248E-03 -.150E-03 0.103E-02 0.178E+02 0.694E+02 0.167E+03 -.191E+02 -.770E+02 -.169E+03 0.129E+01 0.756E+01 0.167E+01 0.141E-03 -.206E-03 0.591E-04 0.178E+02 -.694E+02 0.167E+03 -.191E+02 0.770E+02 -.169E+03 0.129E+01 -.756E+01 0.167E+01 0.141E-03 0.206E-03 0.591E-04 0.458E+02 -.372E+02 0.197E+03 -.503E+02 0.421E+02 -.202E+03 0.442E+01 -.490E+01 0.434E+01 0.447E-03 -.627E-03 0.970E-04 0.458E+02 0.372E+02 0.197E+03 -.503E+02 -.421E+02 -.202E+03 0.442E+01 0.490E+01 0.434E+01 0.447E-03 0.627E-03 0.970E-04 -.171E+02 -.444E-12 0.146E+03 0.198E+02 0.398E-12 -.153E+03 -.279E+01 0.000E+00 0.680E+01 0.781E-04 -.137E-12 0.422E-03 0.640E+02 -.474E-12 -.206E+03 -.715E+02 0.285E-13 0.210E+03 0.751E+01 0.000E+00 -.395E+01 0.103E-03 0.307E-14 -.689E-03 0.848E+02 -.669E-12 0.522E+02 -.930E+02 0.276E-12 -.528E+02 0.820E+01 0.000E+00 0.559E+00 0.649E-03 -.934E-13 0.290E-03 -.811E+02 -.832E-13 -.209E+03 0.874E+02 0.243E-13 0.215E+03 -.637E+01 0.000E+00 -.562E+01 0.489E-03 0.222E-14 0.834E-03 ----------------------------------------------------------------------------------------------- 0.674E+02 -.152E-10 0.131E+03 0.952E-12 0.102E-12 -.276E-11 -.674E+02 0.000E+00 -.131E+03 -.367E-02 -.449E-11 0.623E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.94737 8.02780 1.55572 -0.000334 0.000000 -0.007798 4.45548 8.02780 4.08316 0.002177 0.000000 -0.009771 5.58910 13.20077 4.56041 -0.004948 -0.010258 0.005752 5.58910 2.85483 4.56041 -0.004948 0.010258 0.005752 0.02338 0.00000 4.20747 0.003125 0.000000 -0.007315 3.41483 0.00000 1.34306 0.001900 0.000000 -0.000014 2.87174 4.95152 2.18008 0.010261 0.002379 -0.000237 2.87174 11.10408 2.18008 0.010261 -0.002379 -0.000237 8.87893 12.17778 3.26253 -0.015096 -0.000690 -0.001630 8.87893 3.87782 3.26253 -0.015096 0.000690 -0.001630 1.39827 12.19249 7.97805 -0.014824 -0.006952 -0.009224 1.39827 3.86311 7.97805 -0.014824 0.006952 -0.009224 8.39523 0.00000 8.23603 -0.001105 0.000000 -0.017222 3.46187 8.02780 7.97583 0.001672 0.000000 0.019197 6.16588 11.80061 8.21202 -0.020262 -0.019270 -0.006499 6.16588 4.25499 8.21202 -0.020262 0.019270 -0.006499 8.53063 13.35307 6.15812 0.059084 -0.011600 -0.022383 8.53063 2.70253 6.15812 0.059084 0.011600 -0.022383 3.78683 10.75261 5.94227 0.036930 0.021936 -0.032913 3.78683 5.30299 5.94227 0.036930 -0.021936 -0.032913 8.52474 13.28261 9.90225 0.051144 0.016587 0.053993 8.52474 2.77299 9.90225 0.051144 -0.016587 0.053993 3.56612 10.76306 9.81595 0.056964 -0.076530 -0.139793 3.56612 5.29254 9.81595 0.056964 0.076530 -0.139793 1.37999 8.02780 2.78258 -0.003071 0.000000 -0.005426 7.55101 8.02780 4.89755 -0.002799 0.000000 0.005345 2.76676 14.11970 3.69244 0.004357 0.001322 0.005543 2.76676 1.93590 3.69244 0.004357 -0.001322 0.005543 6.45523 0.00000 1.99442 -0.010471 0.000000 0.013838 0.41343 0.00000 1.02619 -0.003258 0.000000 0.000438 5.69425 5.71020 1.17310 -0.006617 -0.005376 0.005624 5.69425 10.34540 1.17310 -0.006617 0.005376 0.005624 4.75462 11.65821 6.59739 0.020221 0.022152 0.024031 4.75462 4.39739 6.59739 0.020221 -0.022152 0.024031 9.49487 12.28049 6.44508 0.005719 -0.003670 0.000891 9.49487 3.77511 6.44508 0.005719 0.003670 0.000891 7.19063 13.05214 6.66168 -0.038827 -0.005341 0.023404 7.19063 3.00346 6.66168 -0.038827 0.005341 0.023404 9.03326 14.67945 6.61384 -0.014944 0.015010 -0.004883 9.03326 1.37615 6.61384 -0.014944 -0.015010 -0.004883 3.96131 9.35791 6.40249 -0.017215 -0.020183 0.002892 3.96131 6.69769 6.40249 -0.017215 0.020183 0.002892 2.38060 11.22858 6.19326 -0.006145 -0.002249 0.007659 2.38060 4.82702 6.19326 -0.006145 0.002249 0.007659 8.42058 13.48086 4.63028 0.001433 0.004350 0.003973 8.42058 2.57474 4.63028 0.001433 -0.004350 0.003973 4.03681 10.78078 4.46260 -0.016974 -0.005451 0.005267 4.03681 5.27482 4.46260 -0.016974 0.005451 0.005267 1.49206 8.02780 7.12068 -0.003048 0.000000 -0.010384 7.80466 10.49051 3.19737 0.037182 0.040354 0.011323 7.80466 5.56509 3.19737 0.037182 -0.040354 0.011323 2.08922 14.03184 7.10743 0.005296 -0.012117 0.009158 2.08922 2.02376 7.10743 0.005296 0.012117 0.009158 7.30540 10.12806 7.50415 -0.014050 0.033190 0.050816 7.30540 5.92754 7.50415 -0.014050 -0.033190 0.050816 0.80725 10.99512 4.00874 -0.022389 -0.008797 -0.028703 0.80725 5.06048 4.00874 -0.022389 0.008797 -0.028703 2.97306 11.99230 9.15994 -0.009354 0.031100 0.001186 2.97306 4.06330 9.15994 -0.009354 -0.031100 0.001186 7.75040 12.06859 9.43371 -0.019703 -0.000166 -0.018762 7.75040 3.98701 9.43371 -0.019703 0.000166 -0.018762 0.24668 13.24387 9.20762 -0.044581 0.015161 0.015594 0.24668 2.81173 9.20762 -0.044581 -0.015161 0.015594 7.77471 14.50905 9.38199 0.003805 -0.040686 -0.004528 7.77471 1.54655 9.38199 0.003805 0.040686 -0.004528 2.85207 9.56671 9.15102 0.015686 0.047042 0.024474 2.85207 6.48889 9.15102 0.015686 -0.047042 0.024474 5.00288 10.71149 9.42081 -0.035202 -0.003572 0.020604 5.00288 5.34411 9.42081 -0.035202 0.003572 0.020604 8.64597 13.32509 11.33715 -0.001879 0.002203 -0.037848 8.64597 2.73051 11.33715 -0.001879 -0.002203 -0.037848 3.36610 10.74358 11.23642 -0.016884 -0.001011 0.102178 3.36610 5.31202 11.23642 -0.016884 0.001011 0.102178 5.35405 8.02780 8.70117 0.076690 0.000000 -0.001081 6.51493 0.00000 7.33310 -0.019541 0.000000 -0.008734 0.74439 0.00000 8.82265 0.001476 0.000000 -0.046584 0.59028 2.95807 2.00760 -0.006962 0.014469 -0.002246 0.59028 13.09753 2.00760 -0.006962 -0.014469 -0.002246 5.28641 13.62892 8.72282 0.002304 0.017115 0.019072 5.28641 2.42668 8.72282 0.002304 -0.017115 0.019072 0.42349 10.38894 8.62539 0.003975 0.011582 -0.007714 0.42349 5.66666 8.62539 0.003975 -0.011582 -0.007714 7.29151 3.11376 2.06555 0.012755 0.019431 0.026537 7.29151 12.94184 2.06555 0.012755 -0.019431 0.026537 5.33976 0.00000 4.81657 -0.029178 0.000000 0.016494 0.95083 0.00000 11.40332 0.012114 0.000000 0.033257 1.26491 8.02780 6.17904 -0.004158 0.000000 -0.010151 0.66133 8.02780 7.62429 -0.015999 0.000000 0.023120 6.95349 10.45565 2.65678 -0.024772 -0.012135 -0.027106 6.95349 5.59995 2.65678 -0.024772 0.012135 -0.027106 7.76288 9.77689 3.89411 0.002963 -0.019862 0.005285 7.76288 6.27871 3.89411 0.002963 0.019862 0.005285 2.39523 13.84143 6.19883 0.002776 -0.000622 -0.010388 2.39523 2.21417 6.19883 0.002776 0.000622 -0.010388 1.19749 14.44874 7.00381 -0.004022 0.008232 0.000383 1.19749 1.60686 7.00381 -0.004022 -0.008232 0.000383 8.26268 10.24515 7.70119 0.038074 0.006516 0.012517 8.26268 5.81045 7.70119 0.038074 -0.006516 0.012517 7.23988 9.68446 6.63969 0.005401 -0.031772 -0.058765 7.23988 6.37114 6.63969 0.005401 0.031772 -0.058765 0.80024 10.02226 3.85394 0.000941 -0.004538 -0.001974 0.80024 6.03334 3.85394 0.000941 0.004538 -0.001974 1.31751 11.14535 4.87044 0.020544 0.013522 0.033271 1.31751 4.91025 4.87044 0.020544 -0.013522 0.033271 5.46868 8.02780 9.66616 -0.008916 0.000000 -0.030438 6.24187 8.02780 8.31048 -0.054386 0.000000 0.011731 6.16707 0.00000 6.41642 0.011353 0.000000 -0.000602 0.89577 0.00000 9.81886 -0.009597 0.000000 0.034839 5.73706 0.00000 7.91544 0.012200 0.000000 0.008982 1.61965 0.00000 8.40869 0.003735 0.000000 0.003457 1.34884 2.59956 2.57678 0.006166 -0.006005 0.002861 1.34884 13.45604 2.57678 0.006166 0.006005 0.002861 0.31822 2.14659 1.49615 -0.005134 -0.009642 -0.009185 0.31822 13.90901 1.49615 -0.005134 0.009642 -0.009185 4.50259 13.42174 9.27520 0.001490 -0.015691 -0.010930 4.50259 2.63386 9.27520 0.001490 0.015691 -0.010930 6.00722 14.06378 9.25158 -0.005169 -0.004103 -0.012934 6.00722 1.99182 9.25158 -0.005169 0.004103 -0.012934 9.50229 10.70374 9.39438 -0.005001 0.002047 0.009865 9.50229 5.35186 9.39438 -0.005001 -0.002047 0.009865 1.26087 9.92631 8.97052 0.012039 -0.009406 0.000542 1.26087 6.12929 8.97052 0.012039 0.009406 0.000542 7.11404 2.16710 1.83893 -0.004687 -0.013551 -0.006125 7.11404 13.88850 1.83893 -0.004687 0.013551 -0.006125 6.73020 3.70948 1.51310 -0.012702 0.005800 -0.014179 6.73020 12.34612 1.51310 -0.012702 -0.005800 -0.014179 5.69371 0.00000 3.88253 0.000783 0.000000 -0.018237 0.10450 0.00000 11.88122 -0.010268 0.000000 -0.013619 4.36542 0.00000 4.72831 0.027347 0.000000 -0.000300 1.66195 0.00000 12.06130 -0.036775 0.000000 -0.014512 ----------------------------------------------------------------------------------- total drift: -0.018281 -0.000000 0.010074 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4731461196 eV energy without entropy= -680.4731461196 energy(sigma->0) = -680.47314612 d Force =-0.2743042E-04[-0.543E-03, 0.488E-03] d Energy =-0.1241581E-04-0.150E-04 d Force = 0.8499553E+01[ 0.851E+01, 0.849E+01] d Ewald = 0.8499552E+01 0.151E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5573999E-03 (-0.2917612E-01) number of electron 560.0000003 magnetization augmentation part 34.9618807 magnetization free energy = -0.670942490046E+03 energy without entropy= -0.670942490046E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.5557239E-03 (-0.6187469E-03) number of electron 560.0000003 magnetization augmentation part 34.9620205 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9513 0.9513 free energy = -0.670943045770E+03 energy without entropy= -0.670943045770E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.3448794E-04 (-0.1212176E-04) number of electron 560.0000003 magnetization augmentation part 34.9618842 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5142 1.0152 2.0132 free energy = -0.670943011282E+03 energy without entropy= -0.670943011282E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3480411E-05 (-0.1200601E-04) number of electron 560.0000003 magnetization augmentation part 34.9616932 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3356 2.2137 0.8966 0.8966 free energy = -0.670943007802E+03 energy without entropy= -0.670943007802E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.8812785E-06 (-0.1960305E-05) number of electron 560.0000003 magnetization augmentation part 34.9616932 magnetization free energy = -0.670943008683E+03 energy without entropy= -0.670943008683E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0862 2 -39.8063 3 -39.5918 4 -39.5918 5 -39.9271 6 -40.5832 7 -40.4945 8 -40.4945 9 -44.2134 10 -44.2134 11 -42.4043 12 -42.4043 13 -42.3468 14 -42.3674 15 -42.3209 16 -42.3209 17 -99.0879 18 -99.0879 19 -98.7343 20 -98.7343 21 -97.1157 22 -97.1157 23 -97.2132 24 -97.2132 25 -98.1699 26 -98.3659 27 -98.1915 28 -98.1915 29 -98.0996 30 -97.5044 31 -98.1207 32 -98.1207 33 -78.2719 34 -78.2719 35 -78.5346 36 -78.5346 37 -78.5361 38 -78.5361 39 -78.7031 40 -78.7031 41 -78.2861 42 -78.2861 43 -78.4222 44 -78.4222 45 -78.9827 46 -78.9827 47 -78.2556 48 -78.2556 49 -79.3980 50 -80.3031 51 -80.3031 52 -78.9239 53 -78.9239 54 -79.0254 55 -79.0254 56 -79.9929 57 -79.9929 58 -77.0277 59 -77.0277 60 -76.8977 61 -76.8977 62 -76.8389 63 -76.8389 64 -77.0077 65 -77.0077 66 -77.1885 67 -77.1885 68 -76.9218 69 -76.9218 70 -76.1906 71 -76.1906 72 -76.2920 73 -76.2920 74 -78.5299 75 -78.6550 76 -77.9870 77 -80.2110 78 -80.2110 79 -78.1610 80 -78.1610 81 -78.5327 82 -78.5327 83 -80.3607 84 -80.3607 85 -79.5842 86 -77.9397 87 -43.4572 88 -43.2304 89 -43.3213 90 -43.3213 91 -43.5389 92 -43.5389 93 -42.7885 94 -42.7885 95 -42.4289 96 -42.4289 97 -42.4376 98 -42.4376 99 -42.9195 100 -42.9195 101 -43.6412 102 -43.6412 103 -42.6538 104 -42.6538 105 -42.3460 106 -42.4781 107 -42.3691 108 -40.8697 109 -42.5921 110 -42.2781 111 -43.2220 112 -43.2220 113 -43.4027 114 -43.4027 115 -41.7519 116 -41.7519 117 -41.4522 118 -41.4522 119 -42.1570 120 -42.1570 121 -41.3561 122 -41.3561 123 -43.6830 124 -43.6830 125 -43.7856 126 -43.7856 127 -42.9237 128 -41.7317 129 -43.4517 130 -42.0144 E-fermi : -2.6579 XC(G=0): -3.8752 alpha+bet : -3.0568 Fermi energy: -2.6578521742 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7870 2.00000 2 -33.2982 2.00000 3 -33.2167 2.00000 4 -33.2167 2.00000 5 -32.6430 2.00000 6 -32.5340 2.00000 7 -32.3344 2.00000 8 -32.3339 2.00000 9 -27.5216 2.00000 10 -27.5145 2.00000 11 -27.1020 2.00000 12 -27.0941 2.00000 13 -25.5729 2.00000 14 -25.5667 2.00000 15 -25.4573 2.00000 16 -25.4516 2.00000 17 -24.9988 2.00000 18 -24.9969 2.00000 19 -24.7938 2.00000 20 -24.7909 2.00000 21 -24.7574 2.00000 22 -24.7556 2.00000 23 -24.5146 2.00000 24 -24.5129 2.00000 25 -24.2559 2.00000 26 -24.1193 2.00000 27 -23.7519 2.00000 28 -23.7217 2.00000 29 -23.7074 2.00000 30 -23.6922 2.00000 31 -23.4129 2.00000 32 -23.3658 2.00000 33 -23.3530 2.00000 34 -23.3166 2.00000 35 -23.3141 2.00000 36 -23.2510 2.00000 37 -23.2075 2.00000 38 -23.1925 2.00000 39 -23.0952 2.00000 40 -23.0884 2.00000 41 -23.0246 2.00000 42 -22.9640 2.00000 43 -22.9081 2.00000 44 -22.8944 2.00000 45 -22.8512 2.00000 46 -22.7743 2.00000 47 -22.7701 2.00000 48 -22.7498 2.00000 49 -22.7479 2.00000 50 -22.4071 2.00000 51 -21.4860 2.00000 52 -21.4770 2.00000 53 -21.4256 2.00000 54 -21.4228 2.00000 55 -21.3722 2.00000 56 -21.3522 2.00000 57 -21.3308 2.00000 58 -21.3083 2.00000 59 -21.2799 2.00000 60 -21.2705 2.00000 61 -21.2435 2.00000 62 -21.2296 2.00000 63 -17.9973 2.00000 64 -17.8938 2.00000 65 -17.8248 2.00000 66 -17.7737 2.00000 67 -17.7563 2.00000 68 -17.6728 2.00000 69 -17.6563 2.00000 70 -17.3029 2.00000 71 -17.2274 2.00000 72 -17.1748 2.00000 73 -17.1366 2.00000 74 -16.8264 2.00000 75 -16.7807 2.00000 76 -16.7599 2.00000 77 -16.7335 2.00000 78 -16.7185 2.00000 79 -16.7103 2.00000 80 -16.6463 2.00000 81 -16.6446 2.00000 82 -16.5364 2.00000 83 -16.1698 2.00000 84 -16.1591 2.00000 85 -16.0710 2.00000 86 -16.0693 2.00000 87 -16.0348 2.00000 88 -16.0157 2.00000 89 -15.8964 2.00000 90 -15.8788 2.00000 91 -15.8571 2.00000 92 -15.8496 2.00000 93 -15.8377 2.00000 94 -15.8322 2.00000 95 -13.4809 2.00000 96 -13.3256 2.00000 97 -13.2019 2.00000 98 -13.1193 2.00000 99 -12.9994 2.00000 100 -12.8276 2.00000 101 -12.6546 2.00000 102 -12.5572 2.00000 103 -12.4084 2.00000 104 -12.3597 2.00000 105 -12.2380 2.00000 106 -12.2231 2.00000 107 -12.1858 2.00000 108 -12.0473 2.00000 109 -11.8522 2.00000 110 -11.8393 2.00000 111 -11.7366 2.00000 112 -11.6727 2.00000 113 -11.6637 2.00000 114 -11.6070 2.00000 115 -11.5478 2.00000 116 -11.3598 2.00000 117 -11.3218 2.00000 118 -11.1596 2.00000 119 -11.0956 2.00000 120 -11.0283 2.00000 121 -10.9679 2.00000 122 -10.9568 2.00000 123 -10.8929 2.00000 124 -10.8509 2.00000 125 -10.7624 2.00000 126 -10.7554 2.00000 127 -10.7034 2.00000 128 -10.6625 2.00000 129 -10.5957 2.00000 130 -10.5870 2.00000 131 -10.5011 2.00000 132 -10.4141 2.00000 133 -10.4113 2.00000 134 -10.2128 2.00000 135 -10.1688 2.00000 136 -10.0984 2.00000 137 -10.0835 2.00000 138 -10.0503 2.00000 139 -9.9580 2.00000 140 -9.9335 2.00000 141 -9.6929 2.00000 142 -9.6557 2.00000 143 -9.5431 2.00000 144 -9.4244 2.00000 145 -9.3750 2.00000 146 -9.3726 2.00000 147 -9.3522 2.00000 148 -9.2860 2.00000 149 -9.2424 2.00000 150 -8.9922 2.00000 151 -8.9753 2.00000 152 -8.9100 2.00000 153 -8.8955 2.00000 154 -8.7133 2.00000 155 -8.4092 2.00000 156 -8.3644 2.00000 157 -8.3512 2.00000 158 -8.3185 2.00000 159 -8.2278 2.00000 160 -8.1690 2.00000 161 -8.0506 2.00000 162 -8.0090 2.00000 163 -7.9722 2.00000 164 -7.9015 2.00000 165 -7.8945 2.00000 166 -7.8441 2.00000 167 -7.8067 2.00000 168 -7.7748 2.00000 169 -7.7441 2.00000 170 -7.6640 2.00000 171 -7.6612 2.00000 172 -7.5852 2.00000 173 -7.5085 2.00000 174 -7.4569 2.00000 175 -7.4490 2.00000 176 -7.3385 2.00000 177 -7.3367 2.00000 178 -7.2979 2.00000 179 -7.2939 2.00000 180 -7.2470 2.00000 181 -7.2271 2.00000 182 -7.2025 2.00000 183 -7.1774 2.00000 184 -7.1104 2.00000 185 -7.0781 2.00000 186 -7.0674 2.00000 187 -7.0042 2.00000 188 -6.9859 2.00000 189 -6.9309 2.00000 190 -6.9107 2.00000 191 -6.9093 2.00000 192 -6.8387 2.00000 193 -6.7636 2.00000 194 -6.7146 2.00000 195 -6.7047 2.00000 196 -6.6491 2.00000 197 -6.6163 2.00000 198 -6.5443 2.00000 199 -6.4480 2.00000 200 -6.4308 2.00000 201 -6.4289 2.00000 202 -6.3410 2.00000 203 -6.2416 2.00000 204 -6.2240 2.00000 205 -6.2012 2.00000 206 -6.1281 2.00000 207 -6.1179 2.00000 208 -6.0886 2.00000 209 -6.0790 2.00000 210 -6.0654 2.00000 211 -6.0533 2.00000 212 -6.0208 2.00000 213 -6.0203 2.00000 214 -6.0136 2.00000 215 -6.0107 2.00000 216 -5.9698 2.00000 217 -5.9434 2.00000 218 -5.9372 2.00000 219 -5.9153 2.00000 220 -5.8856 2.00000 221 -5.8831 2.00000 222 -5.8801 2.00000 223 -5.8265 2.00000 224 -5.8056 2.00000 225 -5.7808 2.00000 226 -5.7764 2.00000 227 -5.7540 2.00000 228 -5.7387 2.00000 229 -5.7000 2.00000 230 -5.6857 2.00000 231 -5.6613 2.00000 232 -5.6411 2.00000 233 -5.6320 2.00000 234 -5.5483 2.00000 235 -5.5174 2.00000 236 -5.4651 2.00000 237 -5.4121 2.00000 238 -5.3222 2.00000 239 -5.2951 2.00000 240 -5.2646 2.00000 241 -5.2156 2.00000 242 -5.1888 2.00000 243 -5.1642 2.00000 244 -5.1500 2.00000 245 -5.1359 2.00000 246 -5.1032 2.00000 247 -5.0989 2.00000 248 -5.0893 2.00000 249 -5.0636 2.00000 250 -5.0487 2.00000 251 -5.0253 2.00000 252 -5.0141 2.00000 253 -4.9986 2.00000 254 -4.9946 2.00000 255 -4.9740 2.00000 256 -4.9272 2.00000 257 -4.8773 2.00000 258 -4.8289 2.00000 259 -4.8158 2.00000 260 -4.7894 2.00000 261 -4.7889 2.00000 262 -4.7431 2.00000 263 -4.7330 2.00000 264 -4.7006 2.00000 265 -4.6829 2.00000 266 -4.5748 2.00000 267 -4.4713 2.00000 268 -4.3461 2.00000 269 -3.8986 2.00000 270 -3.7266 2.00000 271 -3.6162 2.00000 272 -3.4767 2.00000 273 -3.1471 2.00000 274 -3.0920 2.00000 275 -3.0918 2.00000 276 -3.0636 2.00000 277 -3.0338 2.00000 278 -2.9534 2.00000 279 -2.9255 2.00000 280 -2.9075 2.00000 281 -0.5600 0.00000 282 0.2227 0.00000 283 0.2600 0.00000 284 0.6994 0.00000 285 1.1227 0.00000 286 1.1797 0.00000 287 1.2024 0.00000 288 1.3639 0.00000 289 1.4671 0.00000 290 1.5501 0.00000 291 1.7303 0.00000 292 1.7579 0.00000 293 1.8204 0.00000 294 1.8557 0.00000 295 1.9812 0.00000 296 2.0413 0.00000 297 2.0885 0.00000 298 2.1866 0.00000 299 2.2390 0.00000 300 2.2593 0.00000 301 2.3514 0.00000 302 2.3824 0.00000 303 2.4430 0.00000 304 2.4701 0.00000 305 2.5777 0.00000 306 2.6370 0.00000 307 2.6994 0.00000 308 2.7811 0.00000 309 2.7910 0.00000 310 2.8064 0.00000 311 2.8570 0.00000 312 2.8723 0.00000 313 2.9114 0.00000 314 2.9690 0.00000 315 3.0515 0.00000 316 3.0597 0.00000 317 3.1425 0.00000 318 3.1653 0.00000 319 3.1807 0.00000 320 3.2008 0.00000 321 3.2874 0.00000 322 3.2909 0.00000 323 3.3407 0.00000 324 3.3824 0.00000 325 3.4281 0.00000 326 3.4316 0.00000 327 3.5024 0.00000 328 3.5105 0.00000 329 3.5559 0.00000 330 3.5572 0.00000 331 3.6143 0.00000 332 3.6708 0.00000 333 3.6726 0.00000 334 3.7219 0.00000 335 3.7233 0.00000 336 3.7559 0.00000 337 3.7885 0.00000 338 3.8290 0.00000 339 3.8730 0.00000 340 3.8911 0.00000 341 3.9342 0.00000 342 3.9404 0.00000 343 3.9910 0.00000 344 4.0148 0.00000 345 4.0273 0.00000 346 4.0480 0.00000 347 4.0581 0.00000 348 4.0871 0.00000 349 4.1207 0.00000 350 4.1323 0.00000 351 4.1779 0.00000 352 4.1792 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7870 2.00000 2 -33.2982 2.00000 3 -33.2167 2.00000 4 -33.2167 2.00000 5 -32.6430 2.00000 6 -32.5340 2.00000 7 -32.3344 2.00000 8 -32.3339 2.00000 9 -27.5215 2.00000 10 -27.5144 2.00000 11 -27.1021 2.00000 12 -27.0942 2.00000 13 -25.5722 2.00000 14 -25.5660 2.00000 15 -25.4580 2.00000 16 -25.4524 2.00000 17 -24.9989 2.00000 18 -24.9970 2.00000 19 -24.7939 2.00000 20 -24.7909 2.00000 21 -24.7574 2.00000 22 -24.7556 2.00000 23 -24.5142 2.00000 24 -24.5125 2.00000 25 -24.2559 2.00000 26 -24.1194 2.00000 27 -23.7511 2.00000 28 -23.7209 2.00000 29 -23.7098 2.00000 30 -23.6942 2.00000 31 -23.4123 2.00000 32 -23.3649 2.00000 33 -23.3509 2.00000 34 -23.3170 2.00000 35 -23.3132 2.00000 36 -23.2506 2.00000 37 -23.2076 2.00000 38 -23.1928 2.00000 39 -23.0929 2.00000 40 -23.0872 2.00000 41 -23.0244 2.00000 42 -22.9650 2.00000 43 -22.9107 2.00000 44 -22.8962 2.00000 45 -22.8511 2.00000 46 -22.7743 2.00000 47 -22.7701 2.00000 48 -22.7501 2.00000 49 -22.7481 2.00000 50 -22.4071 2.00000 51 -21.4828 2.00000 52 -21.4741 2.00000 53 -21.4173 2.00000 54 -21.4167 2.00000 55 -21.3721 2.00000 56 -21.3501 2.00000 57 -21.3404 2.00000 58 -21.3174 2.00000 59 -21.2825 2.00000 60 -21.2728 2.00000 61 -21.2430 2.00000 62 -21.2294 2.00000 63 -18.0006 2.00000 64 -17.8937 2.00000 65 -17.8249 2.00000 66 -17.7669 2.00000 67 -17.7568 2.00000 68 -17.6827 2.00000 69 -17.6636 2.00000 70 -17.3024 2.00000 71 -17.2271 2.00000 72 -17.1441 2.00000 73 -17.1346 2.00000 74 -16.8264 2.00000 75 -16.7804 2.00000 76 -16.7598 2.00000 77 -16.7328 2.00000 78 -16.7187 2.00000 79 -16.7119 2.00000 80 -16.6451 2.00000 81 -16.6440 2.00000 82 -16.5570 2.00000 83 -16.1688 2.00000 84 -16.1598 2.00000 85 -16.0724 2.00000 86 -16.0696 2.00000 87 -16.0355 2.00000 88 -16.0156 2.00000 89 -15.8956 2.00000 90 -15.8792 2.00000 91 -15.8570 2.00000 92 -15.8477 2.00000 93 -15.8384 2.00000 94 -15.8323 2.00000 95 -13.4328 2.00000 96 -13.2754 2.00000 97 -13.1934 2.00000 98 -13.1236 2.00000 99 -13.0583 2.00000 100 -12.9087 2.00000 101 -12.6512 2.00000 102 -12.5570 2.00000 103 -12.4052 2.00000 104 -12.3574 2.00000 105 -12.2396 2.00000 106 -12.2229 2.00000 107 -12.1863 2.00000 108 -12.0447 2.00000 109 -11.8753 2.00000 110 -11.8712 2.00000 111 -11.7550 2.00000 112 -11.6643 2.00000 113 -11.6294 2.00000 114 -11.5341 2.00000 115 -11.5317 2.00000 116 -11.3526 2.00000 117 -11.3288 2.00000 118 -11.1847 2.00000 119 -11.1070 2.00000 120 -11.0677 2.00000 121 -10.9369 2.00000 122 -10.9055 2.00000 123 -10.8964 2.00000 124 -10.8510 2.00000 125 -10.8050 2.00000 126 -10.8015 2.00000 127 -10.7472 2.00000 128 -10.6618 2.00000 129 -10.5820 2.00000 130 -10.5721 2.00000 131 -10.4487 2.00000 132 -10.4262 2.00000 133 -10.3833 2.00000 134 -10.1757 2.00000 135 -10.1658 2.00000 136 -10.0927 2.00000 137 -10.0885 2.00000 138 -10.0532 2.00000 139 -9.9710 2.00000 140 -9.9289 2.00000 141 -9.7126 2.00000 142 -9.6786 2.00000 143 -9.5526 2.00000 144 -9.4275 2.00000 145 -9.4163 2.00000 146 -9.3567 2.00000 147 -9.3183 2.00000 148 -9.2768 2.00000 149 -9.1370 2.00000 150 -9.0452 2.00000 151 -8.9790 2.00000 152 -8.9516 2.00000 153 -8.8935 2.00000 154 -8.6878 2.00000 155 -8.4520 2.00000 156 -8.4071 2.00000 157 -8.3799 2.00000 158 -8.2945 2.00000 159 -8.2214 2.00000 160 -8.1654 2.00000 161 -7.9951 2.00000 162 -7.9873 2.00000 163 -7.9611 2.00000 164 -7.9550 2.00000 165 -7.9231 2.00000 166 -7.8448 2.00000 167 -7.7723 2.00000 168 -7.7668 2.00000 169 -7.7370 2.00000 170 -7.6469 2.00000 171 -7.6379 2.00000 172 -7.5729 2.00000 173 -7.5023 2.00000 174 -7.4886 2.00000 175 -7.4781 2.00000 176 -7.4185 2.00000 177 -7.4011 2.00000 178 -7.2906 2.00000 179 -7.2373 2.00000 180 -7.2134 2.00000 181 -7.1793 2.00000 182 -7.1633 2.00000 183 -7.1247 2.00000 184 -7.0824 2.00000 185 -7.0640 2.00000 186 -7.0504 2.00000 187 -7.0269 2.00000 188 -6.9434 2.00000 189 -6.9424 2.00000 190 -6.9040 2.00000 191 -6.8999 2.00000 192 -6.8223 2.00000 193 -6.8211 2.00000 194 -6.7251 2.00000 195 -6.7241 2.00000 196 -6.6984 2.00000 197 -6.6686 2.00000 198 -6.5396 2.00000 199 -6.4567 2.00000 200 -6.4020 2.00000 201 -6.3517 2.00000 202 -6.3088 2.00000 203 -6.2760 2.00000 204 -6.2245 2.00000 205 -6.1919 2.00000 206 -6.1514 2.00000 207 -6.1136 2.00000 208 -6.0838 2.00000 209 -6.0498 2.00000 210 -6.0496 2.00000 211 -6.0303 2.00000 212 -6.0299 2.00000 213 -6.0218 2.00000 214 -6.0001 2.00000 215 -5.9957 2.00000 216 -5.9905 2.00000 217 -5.9797 2.00000 218 -5.9516 2.00000 219 -5.9291 2.00000 220 -5.9132 2.00000 221 -5.8740 2.00000 222 -5.8688 2.00000 223 -5.8511 2.00000 224 -5.8049 2.00000 225 -5.7915 2.00000 226 -5.7789 2.00000 227 -5.7598 2.00000 228 -5.7462 2.00000 229 -5.7159 2.00000 230 -5.6959 2.00000 231 -5.6825 2.00000 232 -5.6320 2.00000 233 -5.6080 2.00000 234 -5.5113 2.00000 235 -5.4887 2.00000 236 -5.4609 2.00000 237 -5.3973 2.00000 238 -5.3431 2.00000 239 -5.2876 2.00000 240 -5.2791 2.00000 241 -5.1960 2.00000 242 -5.1880 2.00000 243 -5.1739 2.00000 244 -5.1655 2.00000 245 -5.1573 2.00000 246 -5.1195 2.00000 247 -5.1195 2.00000 248 -5.0996 2.00000 249 -5.0870 2.00000 250 -5.0576 2.00000 251 -5.0462 2.00000 252 -5.0234 2.00000 253 -5.0180 2.00000 254 -4.9700 2.00000 255 -4.9200 2.00000 256 -4.9177 2.00000 257 -4.8837 2.00000 258 -4.8796 2.00000 259 -4.8247 2.00000 260 -4.8018 2.00000 261 -4.7796 2.00000 262 -4.7572 2.00000 263 -4.7350 2.00000 264 -4.7015 2.00000 265 -4.6915 2.00000 266 -4.5712 2.00000 267 -4.4704 2.00000 268 -4.3486 2.00000 269 -3.8464 2.00000 270 -3.6812 2.00000 271 -3.6612 2.00000 272 -3.5222 2.00000 273 -3.1501 2.00000 274 -3.0968 2.00000 275 -3.0876 2.00000 276 -3.0697 2.00000 277 -3.0121 2.00000 278 -2.9417 2.00000 279 -2.9408 2.00000 280 -2.9193 2.00000 281 -0.0679 0.00000 282 -0.0358 0.00000 283 0.5485 0.00000 284 0.7218 0.00000 285 0.7520 0.00000 286 0.9059 0.00000 287 0.9351 0.00000 288 1.2198 0.00000 289 1.6106 0.00000 290 1.7100 0.00000 291 1.7269 0.00000 292 1.7714 0.00000 293 1.8662 0.00000 294 1.8929 0.00000 295 1.9791 0.00000 296 2.0776 0.00000 297 2.1158 0.00000 298 2.1493 0.00000 299 2.2234 0.00000 300 2.3507 0.00000 301 2.3763 0.00000 302 2.4260 0.00000 303 2.5149 0.00000 304 2.5508 0.00000 305 2.5930 0.00000 306 2.6383 0.00000 307 2.6894 0.00000 308 2.6932 0.00000 309 2.7729 0.00000 310 2.8032 0.00000 311 2.8335 0.00000 312 2.8958 0.00000 313 2.9169 0.00000 314 3.0060 0.00000 315 3.0363 0.00000 316 3.0982 0.00000 317 3.1697 0.00000 318 3.1746 0.00000 319 3.2214 0.00000 320 3.2309 0.00000 321 3.2403 0.00000 322 3.2657 0.00000 323 3.2776 0.00000 324 3.3636 0.00000 325 3.3953 0.00000 326 3.4259 0.00000 327 3.4531 0.00000 328 3.4722 0.00000 329 3.5322 0.00000 330 3.5859 0.00000 331 3.6066 0.00000 332 3.6495 0.00000 333 3.6712 0.00000 334 3.7282 0.00000 335 3.7549 0.00000 336 3.7566 0.00000 337 3.7717 0.00000 338 3.8050 0.00000 339 3.8129 0.00000 340 3.8143 0.00000 341 3.8685 0.00000 342 3.9028 0.00000 343 3.9123 0.00000 344 3.9237 0.00000 345 3.9716 0.00000 346 4.0440 0.00000 347 4.0506 0.00000 348 4.0939 0.00000 349 4.1116 0.00000 350 4.1169 0.00000 351 4.1600 0.00000 352 4.1715 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.092 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.092 -1.337 0.000 0.003 -0.002 0.000 0.003 -0.002 0.000 0.000 -18.259 -0.000 0.000 -17.959 -0.000 0.000 0.001 0.003 -0.000 -18.264 0.007 -0.000 -17.964 0.007 -0.001 -0.002 0.000 0.007 -18.256 0.000 0.007 -17.957 0.000 0.000 -17.959 -0.000 0.000 -17.658 -0.000 0.000 0.001 0.003 -0.000 -17.964 0.007 -0.000 -17.663 0.007 -0.001 -0.002 0.000 0.007 -17.957 0.000 0.007 -17.656 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.000 -0.000 0.002 0.000 0.000 0.002 0.000 0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.006 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.021 0.000 -0.047 0.022 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.197 0.000 -0.225 0.091 0.000 0.191 -0.077 0.000 0.000 -0.008 0.008 0.000 0.000 0.000 3.154 0.000 0.000 -1.142 0.000 0.000 0.057 -0.039 0.000 0.000 0.000 0.047 -0.225 0.000 2.618 0.366 0.000 -0.671 -0.294 0.000 0.000 -0.039 0.006 0.008 -0.021 0.091 0.000 0.366 3.161 0.000 -0.294 -1.130 0.000 0.000 -0.015 -0.025 -0.026 0.000 0.000 -1.142 0.000 0.000 1.140 0.000 0.000 -0.049 0.031 0.000 0.000 0.000 -0.047 0.191 0.000 -0.671 -0.294 0.000 0.732 0.224 0.000 0.000 0.031 -0.004 -0.007 0.022 -0.077 0.000 -0.294 -1.130 0.000 0.224 1.111 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.057 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.039 0.000 0.000 0.031 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.039 -0.015 0.000 0.031 0.012 0.000 0.000 0.005 -0.001 -0.001 -0.004 0.008 0.000 0.006 -0.025 0.000 -0.004 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.000 0.000 0.008 -0.026 0.000 -0.007 0.025 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130483 Edisp (eV): -9.53028 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127461.49055126756.03809************ -0.00000 -0.00000 710.99222 Hartree136462.24220136448.52138************ -0.00000 -0.00000 441.56467 E(xc) -2505.59905 -2509.45614 -2506.62692 0.00000 0.00000 2.13617 Local ************************254793.48605 0.00000 -0.00000 -1103.34495 n-local -683.08626 -691.90141 -680.73987 -0.00000 -0.00000 -2.75328 augment 154.31930 170.07890 156.04881 -0.00000 -0.00000 -2.60825 Kinetic 10154.29529 10374.87451 10180.02468 0.00000 0.00000 -46.33690 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.70271 -11.20676 -8.36400 -0.00000 -0.00000 0.42433 ------------------------------------------------------------------------------------- Total -5.29724 -5.76698 -3.37353 0.00000 0.00000 0.07400 in kB -2.20211 -2.39739 -1.40241 0.00000 0.00000 0.03076 external pressure = -2.00 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.605E+02 -.532E-11 0.133E+04 0.599E+02 -.764E-13 -.133E+04 0.598E+00 0.000E+00 -.136E+01 -.216E-02 0.161E-11 0.412E-02 -.504E+02 -.630E-12 0.872E+03 0.499E+02 -.759E-13 -.869E+03 0.505E+00 0.000E+00 -.318E+01 0.278E-03 0.401E-12 0.253E-02 0.871E+02 -.649E+02 0.671E+03 -.873E+02 0.644E+02 -.668E+03 0.128E+00 0.396E+00 -.241E+01 -.451E-04 -.155E-02 -.463E-03 0.871E+02 0.649E+02 0.671E+03 -.873E+02 -.644E+02 -.668E+03 0.128E+00 -.396E+00 -.241E+01 -.451E-04 0.155E-02 -.463E-03 -.839E+02 -.181E-11 0.773E+03 0.835E+02 0.157E-12 -.772E+03 0.337E+00 0.000E+00 -.602E+00 0.749E-03 -.477E-13 -.139E-03 -.603E+02 0.392E-11 0.135E+04 0.589E+02 0.204E-13 -.134E+04 0.131E+01 0.000E+00 -.253E+01 0.771E-03 -.400E-12 -.468E-03 -.629E+01 -.453E+02 0.135E+04 0.743E+01 0.457E+02 -.135E+04 -.104E+01 -.432E+00 -.306E+01 0.121E-02 0.949E-03 0.108E-02 -.629E+01 0.453E+02 0.135E+04 0.743E+01 -.457E+02 -.135E+04 -.104E+01 0.432E+00 -.306E+01 0.121E-02 -.949E-03 0.108E-02 -.482E+01 0.212E+02 0.230E+03 0.453E+01 -.206E+02 -.229E+03 0.280E+00 -.646E+00 -.108E+01 -.919E-04 -.114E-04 0.822E-04 -.482E+01 -.212E+02 0.230E+03 0.453E+01 0.206E+02 -.229E+03 0.280E+00 0.646E+00 -.108E+01 -.919E-04 0.114E-04 0.822E-04 -.137E+02 0.638E+01 -.130E+03 0.136E+02 -.578E+01 0.132E+03 0.386E-01 -.602E+00 -.194E+01 0.221E-03 -.265E-03 0.917E-04 -.137E+02 -.638E+01 -.130E+03 0.136E+02 0.578E+01 0.132E+03 0.386E-01 0.602E+00 -.194E+01 0.221E-03 0.265E-03 0.917E-04 0.111E+02 0.336E-12 -.152E+03 -.114E+02 0.524E-13 0.154E+03 0.288E+00 0.000E+00 -.156E+01 0.124E-04 0.257E-13 -.239E-03 0.518E+01 -.323E-12 -.136E+03 -.486E+01 0.327E-13 0.137E+03 -.317E+00 0.000E+00 -.122E+01 -.839E-04 -.136E-13 -.392E-03 -.566E+00 0.190E+02 -.152E+03 0.284E+00 -.189E+02 0.153E+03 0.252E+00 -.108E+00 -.190E+01 0.117E-03 -.248E-03 -.397E-03 -.566E+00 -.190E+02 -.152E+03 0.284E+00 0.189E+02 0.153E+03 0.252E+00 0.108E+00 -.190E+01 0.117E-03 0.248E-03 -.397E-03 0.602E+01 0.267E+02 0.787E+02 -.622E+01 -.288E+02 -.746E+02 0.256E+00 0.206E+01 -.415E+01 -.186E-02 0.132E-02 -.700E-03 0.602E+01 -.267E+02 0.787E+02 -.622E+01 0.288E+02 -.746E+02 0.256E+00 -.206E+01 -.415E+01 -.186E-02 -.132E-02 -.700E-03 -.202E+01 0.128E+02 0.109E+03 0.342E+01 -.134E+02 -.108E+03 -.137E+01 0.605E+00 -.591E+00 0.143E-02 -.547E-03 0.190E-02 -.202E+01 -.128E+02 0.109E+03 0.342E+01 0.134E+02 -.108E+03 -.137E+01 -.605E+00 -.591E+00 0.143E-02 0.547E-03 0.190E-02 0.221E+02 0.428E+02 -.859E+03 -.204E+02 -.433E+02 0.866E+03 -.166E+01 0.559E+00 -.686E+01 -.682E-03 -.141E-02 -.455E-03 0.221E+02 -.428E+02 -.859E+03 -.204E+02 0.433E+02 0.866E+03 -.166E+01 -.559E+00 -.686E+01 -.682E-03 0.141E-02 -.455E-03 -.786E+01 0.161E+02 -.845E+03 0.865E+01 -.148E+02 0.853E+03 -.781E+00 -.139E+01 -.782E+01 -.923E-03 -.121E-02 0.240E-03 -.786E+01 -.161E+02 -.845E+03 0.865E+01 0.148E+02 0.853E+03 -.781E+00 0.139E+01 -.782E+01 -.923E-03 0.121E-02 0.240E-03 0.122E+02 0.551E-12 0.865E+03 -.120E+02 -.435E-13 -.865E+03 -.171E+00 0.000E+00 0.122E+00 0.200E-03 0.627E-12 0.377E-02 -.651E+02 0.131E-11 0.287E+03 0.652E+02 -.754E-13 -.286E+03 -.154E+00 0.000E+00 -.775E+00 -.309E-02 0.125E-11 0.515E-04 -.487E+02 -.546E+02 0.622E+03 0.491E+02 0.548E+02 -.621E+03 -.328E+00 -.236E+00 -.686E+00 0.135E-02 0.413E-04 -.829E-04 -.487E+02 0.546E+02 0.622E+03 0.491E+02 -.548E+02 -.621E+03 -.328E+00 0.236E+00 -.686E+00 0.135E-02 -.413E-04 -.829E-04 0.133E+02 -.975E-12 0.100E+04 -.127E+02 0.213E-13 -.100E+04 -.622E+00 0.000E+00 0.581E+00 -.341E-03 0.815E-12 -.757E-03 0.278E+02 0.435E-11 0.110E+04 -.283E+02 0.235E-13 -.110E+04 0.555E+00 0.000E+00 0.621E+00 0.920E-03 0.753E-12 -.886E-03 0.483E+02 -.333E+02 0.110E+04 -.489E+02 0.337E+02 -.110E+04 0.517E+00 -.412E+00 0.104E+01 0.913E-04 -.170E-02 0.214E-02 0.483E+02 0.333E+02 0.110E+04 -.489E+02 -.337E+02 -.110E+04 0.517E+00 0.412E+00 0.104E+01 0.913E-04 0.170E-02 0.214E-02 -.143E+03 -.139E+03 -.143E+03 0.169E+03 0.168E+03 0.161E+03 -.260E+02 -.285E+02 -.183E+02 0.810E-03 0.213E-02 0.155E-02 -.143E+03 0.139E+03 -.143E+03 0.169E+03 -.168E+03 0.161E+03 -.260E+02 0.285E+02 -.183E+02 0.810E-03 -.213E-02 0.155E-02 -.128E+03 0.246E+03 -.297E+02 0.155E+03 -.282E+03 0.355E+02 -.271E+02 0.359E+02 -.587E+01 -.215E-02 0.980E-03 0.139E-03 -.128E+03 -.246E+03 -.297E+02 0.155E+03 0.282E+03 0.355E+02 -.271E+02 -.359E+02 -.587E+01 -.215E-02 -.980E-03 0.139E-03 0.235E+03 0.641E+02 -.131E+03 -.278E+03 -.709E+02 0.146E+03 0.425E+02 0.672E+01 -.160E+02 -.207E-02 -.113E-03 0.429E-03 0.235E+03 -.641E+02 -.131E+03 -.278E+03 0.709E+02 0.146E+03 0.425E+02 -.672E+01 -.160E+02 -.207E-02 0.113E-03 0.429E-03 -.889E+02 -.199E+03 -.858E+02 0.103E+03 0.238E+03 0.975E+02 -.141E+02 -.380E+02 -.117E+02 0.595E-04 0.992E-03 0.701E-03 -.889E+02 0.199E+03 -.858E+02 0.103E+03 -.238E+03 0.975E+02 -.141E+02 0.380E+02 -.117E+02 0.595E-04 -.992E-03 0.701E-03 -.581E+02 0.215E+03 -.613E+02 0.655E+02 -.256E+03 0.727E+02 -.741E+01 0.401E+02 -.115E+02 0.220E-02 -.238E-02 0.195E-02 -.581E+02 -.215E+03 -.613E+02 0.655E+02 0.256E+03 0.727E+02 -.741E+01 -.401E+02 -.115E+02 0.220E-02 0.238E-02 0.195E-02 0.201E+03 -.368E+02 0.115E+02 -.238E+03 0.490E+02 -.440E+01 0.373E+02 -.122E+02 -.707E+01 -.823E-03 -.192E-02 0.773E-03 0.201E+03 0.368E+02 0.115E+02 -.238E+03 -.490E+02 -.440E+01 0.373E+02 0.122E+02 -.707E+01 -.823E-03 0.192E-02 0.773E-03 0.162E+02 -.190E+02 0.611E+03 -.215E+02 0.294E+02 -.644E+03 0.529E+01 -.104E+02 0.329E+02 -.939E-03 0.879E-03 -.220E-02 0.162E+02 0.190E+02 0.611E+03 -.215E+02 -.294E+02 -.644E+03 0.529E+01 0.104E+02 0.329E+02 -.939E-03 -.879E-03 -.220E-02 -.686E+02 0.175E+02 0.654E+03 0.766E+02 -.164E+02 -.695E+03 -.799E+01 -.112E+01 0.412E+02 -.240E-03 -.609E-03 -.477E-03 -.686E+02 -.175E+02 0.654E+03 0.766E+02 0.164E+02 -.695E+03 -.799E+01 0.112E+01 0.412E+02 -.240E-03 0.609E-03 -.477E-03 0.130E+03 0.146E-11 -.168E+03 -.933E+02 0.581E-12 0.184E+03 -.363E+02 0.000E+00 -.158E+02 0.468E-02 0.857E-12 -.358E-02 -.374E+02 0.438E+02 0.628E+03 0.599E+02 -.267E+02 -.634E+03 -.225E+02 -.171E+02 0.600E+01 -.717E-03 0.206E-02 0.295E-02 -.374E+02 -.438E+02 0.628E+03 0.599E+02 0.267E+02 -.634E+03 -.225E+02 0.171E+02 0.600E+01 -.717E-03 -.206E-02 0.295E-02 -.188E+03 -.112E+03 -.223E+03 0.210E+03 0.110E+03 0.259E+03 -.223E+02 0.227E+01 -.367E+02 0.114E-02 -.132E-02 -.108E-02 -.188E+03 0.112E+03 -.223E+03 0.210E+03 -.110E+03 0.259E+03 -.223E+02 -.227E+01 -.367E+02 0.114E-02 0.132E-02 -.108E-02 -.208E+02 0.156E+03 -.306E+03 -.787E+01 -.148E+03 0.331E+03 0.287E+02 -.762E+01 -.254E+02 -.604E-02 0.162E-02 -.182E-02 -.208E+02 -.156E+03 -.306E+03 -.787E+01 0.148E+03 0.331E+03 0.287E+02 0.762E+01 -.254E+02 -.604E-02 -.162E-02 -.182E-02 0.487E+02 0.673E+02 0.540E+03 -.586E+02 -.424E+02 -.556E+03 0.995E+01 -.249E+02 0.160E+02 -.548E-03 -.688E-03 -.132E-02 0.487E+02 -.673E+02 0.540E+03 -.586E+02 0.424E+02 -.556E+03 0.995E+01 0.249E+02 0.160E+02 -.548E-03 0.688E-03 -.132E-02 0.726E+02 -.250E+03 -.645E+03 -.828E+02 0.284E+03 0.633E+03 0.102E+02 -.345E+02 0.119E+02 -.432E-03 -.871E-05 -.281E-03 0.726E+02 0.250E+03 -.645E+03 -.828E+02 -.284E+03 0.633E+03 0.102E+02 0.345E+02 0.119E+02 -.432E-03 0.871E-05 -.281E-03 0.133E+03 0.288E+03 -.749E+03 -.149E+03 -.321E+03 0.743E+03 0.161E+02 0.336E+02 0.615E+01 0.783E-03 0.368E-03 -.763E-03 0.133E+03 -.288E+03 -.749E+03 -.149E+03 0.321E+03 0.743E+03 0.161E+02 -.336E+02 0.615E+01 0.783E-03 -.368E-03 -.763E-03 -.262E+03 0.217E+02 -.654E+03 0.298E+03 -.168E+02 0.640E+03 -.362E+02 -.497E+01 0.134E+02 -.387E-02 -.581E-03 0.458E-03 -.262E+03 -.217E+02 -.654E+03 0.298E+03 0.168E+02 0.640E+03 -.362E+02 0.497E+01 0.134E+02 -.387E-02 0.581E-03 0.458E-03 0.185E+03 -.196E+03 -.723E+03 -.206E+03 0.224E+03 0.714E+03 0.209E+02 -.278E+02 0.819E+01 0.523E-03 -.279E-02 0.334E-03 0.185E+03 0.196E+03 -.723E+03 -.206E+03 -.224E+03 0.714E+03 0.209E+02 0.278E+02 0.819E+01 0.523E-03 0.279E-02 0.334E-03 0.132E+03 0.221E+03 -.660E+03 -.149E+03 -.247E+03 0.650E+03 0.169E+02 0.265E+02 0.109E+02 0.160E-03 -.116E-03 -.380E-04 0.132E+03 -.221E+03 -.660E+03 -.149E+03 0.247E+03 0.650E+03 0.169E+02 -.265E+02 0.109E+02 0.160E-03 0.116E-03 -.380E-04 -.280E+03 0.550E+02 -.749E+03 0.319E+03 -.624E+02 0.744E+03 -.400E+02 0.741E+01 0.500E+01 -.204E-02 -.708E-03 -.126E-02 -.280E+03 -.550E+02 -.749E+03 0.319E+03 0.624E+02 0.744E+03 -.400E+02 -.741E+01 0.500E+01 -.204E-02 0.708E-03 -.126E-02 0.448E+00 0.485E+02 -.125E+04 0.407E+01 -.473E+02 0.131E+04 -.453E+01 -.117E+01 -.531E+02 0.403E-03 -.100E-02 -.196E-02 0.448E+00 -.485E+02 -.125E+04 0.407E+01 0.473E+02 0.131E+04 -.453E+01 0.117E+01 -.531E+02 0.403E-03 0.100E-02 -.196E-02 0.338E+02 0.196E+02 -.125E+04 -.412E+02 -.203E+02 0.130E+04 0.744E+01 0.734E+00 -.537E+02 0.299E-03 -.161E-02 0.308E-02 0.338E+02 -.196E+02 -.125E+04 -.412E+02 0.203E+02 0.130E+04 0.744E+01 -.734E+00 -.537E+02 0.299E-03 0.161E-02 0.308E-02 -.128E+03 -.836E-12 -.594E+03 0.966E+02 -.127E-12 0.575E+03 0.313E+02 0.000E+00 0.183E+02 -.945E-05 -.149E-12 0.596E-02 0.138E+03 -.110E-11 -.260E+03 -.103E+03 0.623E-13 0.268E+03 -.356E+02 0.000E+00 -.861E+01 0.114E-02 0.382E-12 -.905E-04 -.145E+03 0.453E-12 -.570E+03 0.115E+03 0.228E-12 0.560E+03 0.306E+02 0.000E+00 0.106E+02 0.133E-02 0.234E-12 -.330E-02 -.167E+01 -.650E+02 0.901E+03 -.650E+01 0.974E+02 -.907E+03 0.817E+01 -.324E+02 0.575E+01 0.524E-03 -.182E-04 -.267E-03 -.167E+01 0.650E+02 0.901E+03 -.650E+01 -.974E+02 -.907E+03 0.817E+01 0.324E+02 0.575E+01 0.524E-03 0.182E-04 -.267E-03 0.123E+03 -.128E+03 -.570E+03 -.122E+03 0.127E+03 0.531E+03 -.937E+00 0.122E+01 0.383E+02 0.324E-03 0.903E-03 0.161E-02 0.123E+03 0.128E+03 -.570E+03 -.122E+03 -.127E+03 0.531E+03 -.937E+00 -.122E+01 0.383E+02 0.324E-03 -.903E-03 0.161E-02 0.101E+03 0.167E+03 -.542E+03 -.109E+03 -.168E+03 0.507E+03 0.771E+01 0.131E+01 0.355E+02 -.474E-03 -.101E-02 -.191E-02 0.101E+03 -.167E+03 -.542E+03 -.109E+03 0.168E+03 0.507E+03 0.771E+01 -.131E+01 0.355E+02 -.474E-03 0.101E-02 -.191E-02 0.144E+02 0.527E+01 0.864E+03 0.670E+01 0.442E+01 -.840E+03 -.211E+02 -.966E+01 -.238E+02 0.717E-03 -.858E-03 -.875E-03 0.144E+02 -.527E+01 0.864E+03 0.670E+01 -.442E+01 -.840E+03 -.211E+02 0.966E+01 -.238E+02 0.717E-03 0.858E-03 -.875E-03 0.616E+02 0.135E-11 0.275E+03 -.387E+02 0.103E-12 -.243E+03 -.229E+02 0.000E+00 -.321E+02 0.911E-03 0.753E-12 -.181E-02 -.134E+03 -.779E-12 -.946E+03 0.138E+03 0.127E-12 0.906E+03 -.408E+01 0.000E+00 0.398E+02 0.143E-01 -.457E-12 0.142E-02 0.413E+02 0.177E-13 0.879E+02 -.432E+02 -.107E-14 -.962E+02 0.179E+01 0.000E+00 0.831E+01 0.394E-03 0.131E-12 0.288E-03 0.903E+02 0.239E-12 -.911E+02 -.975E+02 0.207E-12 0.957E+02 0.714E+01 0.000E+00 -.460E+01 0.230E-03 0.133E-12 -.120E-03 0.539E+02 0.945E+01 0.149E+03 -.598E+02 -.960E+01 -.153E+03 0.582E+01 0.128E+00 0.374E+01 -.187E-03 -.348E-04 0.492E-04 0.539E+02 -.945E+01 0.149E+03 -.598E+02 0.960E+01 -.153E+03 0.582E+01 -.128E+00 0.374E+01 -.187E-03 0.348E-04 0.492E-04 -.943E+00 0.528E+02 0.304E+02 0.734E+00 -.580E+02 -.252E+02 0.191E+00 0.522E+01 -.521E+01 -.131E-03 -.142E-05 0.273E-04 -.943E+00 -.528E+02 0.304E+02 0.734E+00 0.580E+02 -.252E+02 0.191E+00 -.522E+01 -.521E+01 -.131E-03 0.142E-05 0.273E-04 -.424E+02 -.687E+01 0.730E+02 0.452E+02 0.524E+01 -.806E+02 -.279E+01 0.167E+01 0.756E+01 0.908E-04 -.492E-04 -.781E-04 -.424E+02 0.687E+01 0.730E+02 0.452E+02 -.524E+01 -.806E+02 -.279E+01 -.167E+01 0.756E+01 0.908E-04 0.492E-04 -.781E-04 0.202E+02 -.441E+02 -.181E+02 -.272E+02 0.474E+02 0.176E+02 0.707E+01 -.334E+01 0.539E+00 -.608E-04 0.137E-03 -.637E-04 0.202E+02 0.441E+02 -.181E+02 -.272E+02 -.474E+02 0.176E+02 0.707E+01 0.334E+01 0.539E+00 -.608E-04 -.137E-03 -.637E-04 -.641E+02 0.268E+02 -.664E+02 0.720E+02 -.258E+02 0.683E+02 -.782E+01 -.105E+01 -.183E+01 -.272E-03 -.539E-04 0.395E-04 -.641E+02 -.268E+02 -.664E+02 0.720E+02 0.258E+02 0.683E+02 -.782E+01 0.105E+01 -.183E+01 -.272E-03 0.539E-04 0.395E-04 -.463E+01 0.515E+02 0.528E+02 0.390E+01 -.554E+02 -.602E+02 0.761E+00 0.384E+01 0.733E+01 -.284E-03 0.157E-03 0.303E-03 -.463E+01 -.515E+02 0.528E+02 0.390E+01 0.554E+02 -.602E+02 0.761E+00 -.384E+01 0.733E+01 -.284E-03 -.157E-03 0.303E-03 0.886E+01 0.885E+02 0.977E+02 -.895E+01 -.964E+02 -.990E+02 0.102E+00 0.786E+01 0.133E+01 0.661E-04 -.482E-04 0.599E-05 0.886E+01 -.885E+02 0.977E+02 -.895E+01 0.964E+02 -.990E+02 0.102E+00 -.786E+01 0.133E+01 0.661E-04 0.482E-04 0.599E-05 -.150E+02 0.292E+01 0.138E+02 0.185E+02 -.173E+01 -.775E+01 -.348E+01 -.119E+01 -.600E+01 0.786E-04 -.139E-03 -.127E-03 -.150E+02 -.292E+01 0.138E+02 0.185E+02 0.173E+01 -.775E+01 -.348E+01 0.119E+01 -.600E+01 0.786E-04 0.139E-03 -.127E-03 -.354E+02 0.712E-12 -.219E+03 0.363E+02 -.203E-13 0.227E+03 -.810E+00 0.000E+00 -.848E+01 0.898E-05 -.223E-13 0.118E-04 -.939E+02 0.487E-14 -.559E+02 0.102E+03 -.236E-13 0.524E+02 -.774E+01 0.000E+00 0.355E+01 0.411E-03 0.167E-13 -.128E-03 0.440E+02 0.154E-12 0.530E+02 -.468E+02 0.824E-14 -.606E+02 0.275E+01 0.000E+00 0.763E+01 0.140E-03 0.906E-13 0.221E-03 -.396E+02 0.987E-13 -.180E+03 0.406E+02 0.319E-13 0.187E+03 -.949E+00 0.000E+00 -.699E+01 0.308E-03 -.969E-14 0.186E-03 0.935E+02 0.347E-12 -.115E+03 -.100E+03 0.194E-13 0.120E+03 0.668E+01 0.000E+00 -.520E+01 0.189E-03 0.376E-13 -.167E-03 -.105E+03 -.460E-13 -.536E+02 0.113E+03 0.363E-13 0.500E+02 -.767E+01 0.000E+00 0.367E+01 -.241E-04 0.572E-13 -.574E-04 -.506E+02 0.219E+02 0.966E+02 0.556E+02 -.243E+02 -.928E+02 -.508E+01 0.235E+01 -.380E+01 0.926E-04 -.412E-04 0.179E-04 -.506E+02 -.219E+02 0.966E+02 0.556E+02 0.243E+02 -.928E+02 -.508E+01 -.235E+01 -.380E+01 0.926E-04 0.412E-04 0.179E-04 0.199E+02 0.491E+02 0.193E+03 -.220E+02 -.553E+02 -.197E+03 0.210E+01 0.612E+01 0.398E+01 0.364E-05 -.111E-03 -.696E-04 0.199E+02 -.491E+02 0.193E+03 -.220E+02 0.553E+02 -.197E+03 0.210E+01 -.612E+01 0.398E+01 0.364E-05 0.111E-03 -.696E-04 0.631E+02 -.194E+02 -.165E+03 -.698E+02 0.175E+02 0.170E+03 0.669E+01 0.182E+01 -.437E+01 -.795E-04 -.522E-04 0.667E-04 0.631E+02 0.194E+02 -.165E+03 -.698E+02 -.175E+02 0.170E+03 0.669E+01 -.182E+01 -.437E+01 -.795E-04 0.522E-04 0.667E-04 -.933E+01 -.463E+02 -.162E+03 0.150E+02 0.497E+02 0.166E+03 -.573E+01 -.340E+01 -.387E+01 0.736E-04 -.301E-04 0.935E-04 -.933E+01 0.463E+02 -.162E+03 0.150E+02 -.497E+02 0.166E+03 -.573E+01 0.340E+01 -.387E+01 0.736E-04 0.301E-04 0.935E-04 0.441E+02 0.154E+02 -.190E+03 -.486E+02 -.127E+02 0.196E+03 0.452E+01 -.269E+01 -.628E+01 0.905E-04 -.118E-03 -.150E-03 0.441E+02 -.154E+02 -.190E+03 -.486E+02 0.127E+02 0.196E+03 0.452E+01 0.269E+01 -.628E+01 0.905E-04 0.118E-03 -.150E-03 -.117E+02 0.500E+02 -.133E+03 0.173E+02 -.531E+02 0.136E+03 -.561E+01 0.316E+01 -.218E+01 -.110E-03 -.333E-04 -.203E-03 -.117E+02 -.500E+02 -.133E+03 0.173E+02 0.531E+02 0.136E+03 -.561E+01 -.316E+01 -.218E+01 -.110E-03 0.333E-04 -.203E-03 0.178E+02 0.694E+02 0.167E+03 -.191E+02 -.770E+02 -.169E+03 0.129E+01 0.756E+01 0.167E+01 -.151E-04 -.231E-04 -.599E-05 0.178E+02 -.694E+02 0.167E+03 -.191E+02 0.770E+02 -.169E+03 0.129E+01 -.756E+01 0.167E+01 -.151E-04 0.231E-04 -.599E-05 0.458E+02 -.372E+02 0.198E+03 -.503E+02 0.421E+02 -.202E+03 0.441E+01 -.490E+01 0.434E+01 -.126E-03 0.106E-03 -.455E-04 0.458E+02 0.372E+02 0.198E+03 -.503E+02 -.421E+02 -.202E+03 0.441E+01 0.490E+01 0.434E+01 -.126E-03 -.106E-03 -.455E-04 -.170E+02 -.297E-12 0.146E+03 0.198E+02 0.611E-14 -.153E+03 -.279E+01 0.000E+00 0.679E+01 0.131E-04 0.103E-12 -.164E-03 0.640E+02 -.375E-12 -.206E+03 -.715E+02 0.232E-13 0.210E+03 0.750E+01 0.000E+00 -.396E+01 -.167E-04 -.120E-12 0.326E-03 0.848E+02 0.517E-12 0.522E+02 -.930E+02 0.103E-13 -.528E+02 0.821E+01 0.000E+00 0.560E+00 -.271E-03 0.875E-13 -.111E-03 -.811E+02 0.620E-13 -.209E+03 0.875E+02 0.202E-13 0.215E+03 -.638E+01 0.000E+00 -.562E+01 -.250E-03 -.590E-13 -.490E-03 ----------------------------------------------------------------------------------------------- 0.675E+02 0.244E-11 0.131E+03 -.938E-12 -.111E-12 0.591E-11 -.675E+02 0.000E+00 -.131E+03 -.397E-02 -.535E-11 0.121E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.94663 8.02780 1.55724 0.001872 0.000000 -0.009318 4.45557 8.02780 4.08397 0.001432 0.000000 -0.010679 5.58929 13.20038 4.56008 -0.004825 -0.009384 0.005098 5.58929 2.85522 4.56008 -0.004825 0.009384 0.005098 0.02378 0.00000 4.20738 0.002950 0.000000 -0.006837 3.41520 0.00000 1.34285 0.001340 0.000000 -0.000001 2.87193 4.95180 2.18043 0.008883 0.002272 -0.001289 2.87193 11.10380 2.18043 0.008883 -0.002272 -0.001289 8.87904 12.17804 3.26259 -0.014543 0.000065 -0.004026 8.87904 3.87756 3.26259 -0.014543 -0.000065 -0.004026 1.39821 12.19202 7.97794 -0.015971 -0.004707 -0.009074 1.39821 3.86358 7.97794 -0.015971 0.004707 -0.009074 8.39553 0.00000 8.23614 -0.004651 0.000000 -0.015910 3.46192 8.02780 7.97617 0.005410 0.000000 0.021139 6.16525 11.80099 8.21216 -0.017268 -0.016707 -0.005876 6.16525 4.25461 8.21216 -0.017268 0.016707 -0.005876 8.53039 13.35337 6.15789 0.045751 -0.011961 -0.014028 8.53039 2.70223 6.15789 0.045751 0.011961 -0.014028 3.78705 10.75267 5.94256 0.025505 0.022255 -0.028523 3.78705 5.30293 5.94256 0.025505 -0.022255 -0.028523 8.52483 13.28251 9.90228 0.039705 0.007670 0.040464 8.52483 2.77309 9.90228 0.039705 -0.007670 0.040464 3.56595 10.76277 9.81574 0.042831 -0.055938 -0.091958 3.56595 5.29283 9.81574 0.042831 0.055938 -0.091958 1.37987 8.02780 2.78366 -0.004079 0.000000 -0.005392 7.55054 8.02780 4.89758 -0.001359 0.000000 0.005374 2.76703 14.11972 3.69242 0.003888 0.001104 0.004808 2.76703 1.93588 3.69242 0.003888 -0.001104 0.004808 6.45523 0.00000 1.99420 -0.009440 0.000000 0.013573 0.41372 0.00000 1.02598 -0.003256 0.000000 0.000804 5.69438 5.70969 1.17353 -0.006000 -0.004279 0.005226 5.69438 10.34591 1.17353 -0.006000 0.004279 0.005226 4.75418 11.65911 6.59773 0.015488 0.020673 0.018831 4.75418 4.39649 6.59773 0.015488 -0.020673 0.018831 9.49418 12.28059 6.44508 0.009610 -0.004527 -0.002154 9.49418 3.77501 6.44508 0.009610 0.004527 -0.002154 7.19023 13.05251 6.66169 -0.030953 -0.001037 0.016788 7.19023 3.00309 6.66169 -0.030953 0.001037 0.016788 9.03327 14.67953 6.61406 -0.014265 0.013557 -0.009428 9.03327 1.37607 6.61406 -0.014265 -0.013557 -0.009428 3.96237 9.35810 6.40335 -0.016124 -0.012174 -0.002846 3.96237 6.69750 6.40335 -0.016124 0.012174 -0.002846 2.38020 11.22773 6.19343 0.002006 -0.004254 0.006660 2.38020 4.82787 6.19343 0.002006 0.004254 0.006660 8.42027 13.48114 4.62997 0.002834 0.007814 0.009961 8.42027 2.57446 4.62997 0.002834 -0.007814 0.009961 4.03649 10.78091 4.46279 -0.013624 -0.007862 0.012083 4.03649 5.27469 4.46279 -0.013624 0.007862 0.012083 1.49321 8.02780 7.12015 -0.010387 0.000000 -0.009251 7.80448 10.49149 3.19836 0.019570 0.027498 0.008948 7.80448 5.56411 3.19836 0.019570 -0.027498 0.008948 2.08930 14.03123 7.10729 0.003447 -0.010886 0.005716 2.08930 2.02437 7.10729 0.003447 0.010886 0.005716 7.30396 10.12906 7.50361 -0.002878 0.021864 0.037288 7.30396 5.92654 7.50361 -0.002878 -0.021864 0.037288 0.80690 10.99526 4.00842 -0.010245 -0.011284 -0.012049 0.80690 5.06034 4.00842 -0.010245 0.011284 -0.012049 2.97268 11.99248 9.16038 -0.007075 0.024229 0.001299 2.97268 4.06312 9.16038 -0.007075 -0.024229 0.001299 7.75049 12.06849 9.43321 -0.021561 -0.000976 -0.013203 7.75049 3.98711 9.43321 -0.021561 0.000976 -0.013203 0.24617 13.24364 9.20726 -0.028317 0.016653 0.011083 0.24617 2.81196 9.20726 -0.028317 -0.016653 0.011083 7.77459 14.50866 9.38203 0.002918 -0.031255 -0.004629 7.77459 1.54694 9.38203 0.002918 0.031255 -0.004629 2.85168 9.56694 9.15134 0.012050 0.034000 0.015360 2.85168 6.48866 9.15134 0.012050 -0.034000 0.015360 5.00235 10.71161 9.42055 -0.024227 -0.005200 0.015977 5.00235 5.34399 9.42055 -0.024227 0.005200 0.015977 8.64630 13.32484 11.33694 -0.002058 0.002607 -0.026384 8.64630 2.73076 11.33694 -0.002058 -0.002607 -0.026384 3.36628 10.74319 11.23694 -0.012017 -0.000798 0.068023 3.36628 5.31241 11.23694 -0.012017 0.000798 0.068023 5.35433 8.02780 8.70270 0.059611 0.000000 -0.012499 6.51539 0.00000 7.33324 -0.019311 0.000000 -0.007742 0.74447 0.00000 8.82190 0.004112 0.000000 -0.028660 0.59047 2.95814 2.00749 -0.002207 0.006556 -0.000421 0.59047 13.09746 2.00749 -0.002207 -0.006556 -0.000421 5.28635 13.62951 8.72356 0.000823 0.013564 0.013482 5.28635 2.42609 8.72356 0.000823 -0.013564 0.013482 0.42305 10.38873 8.62461 0.006163 0.010670 -0.006750 0.42305 5.66687 8.62461 0.006163 -0.010670 -0.006750 7.29196 3.11351 2.06512 0.009443 0.015598 0.023018 7.29196 12.94209 2.06512 0.009443 -0.015598 0.023018 5.34016 0.00000 4.81618 -0.016922 0.000000 0.012825 0.95371 0.00000 11.40313 -0.004717 0.000000 0.017335 1.26608 8.02780 6.17850 -0.000903 0.000000 -0.012397 0.66200 8.02780 7.62304 -0.013675 0.000000 0.025958 6.95314 10.45594 2.65721 -0.012128 -0.009239 -0.020363 6.95314 5.59966 2.65721 -0.012128 0.009239 -0.020363 7.76262 9.77721 3.89478 0.005165 -0.011866 -0.000636 7.76262 6.27839 3.89478 0.005165 0.011866 -0.000636 2.39578 13.84111 6.19872 0.001856 -0.000407 -0.007160 2.39578 2.21449 6.19872 0.001856 0.000407 -0.007160 1.19756 14.44819 7.00330 -0.001430 0.007579 0.001311 1.19756 1.60741 7.00330 -0.001430 -0.007579 0.001311 8.26169 10.24576 7.69953 0.029722 0.006641 0.012300 8.26169 5.80984 7.69953 0.029722 -0.006641 0.012300 7.23768 9.68444 6.63932 0.005369 -0.024091 -0.043975 7.23768 6.37116 6.63932 0.005369 0.024091 -0.043975 0.80011 10.02227 3.85415 -0.001021 -0.003457 -0.005028 0.80011 6.03333 3.85415 -0.001021 0.003457 -0.005028 1.31733 11.14505 4.87062 0.014605 0.014960 0.021831 1.31733 4.91055 4.87062 0.014605 -0.014960 0.021831 5.46797 8.02780 9.66755 -0.004106 0.000000 -0.020108 6.24197 8.02780 8.31217 -0.044979 0.000000 0.010385 6.16743 0.00000 6.41671 0.012129 0.000000 -0.006337 0.89628 0.00000 9.81829 -0.011219 0.000000 0.026292 5.73736 0.00000 7.91525 0.009657 0.000000 0.013972 1.61988 0.00000 8.40832 0.004472 0.000000 -0.000058 1.34922 2.59949 2.57671 0.000970 -0.002868 -0.000627 1.34922 13.45611 2.57671 0.000970 0.002868 -0.000627 0.31853 2.14649 1.49599 -0.004354 -0.005465 -0.006836 0.31853 13.90911 1.49599 -0.004354 0.005465 -0.006836 4.50288 13.42209 9.27621 -0.000397 -0.015129 -0.008888 4.50288 2.63351 9.27621 -0.000397 0.015129 -0.008888 6.00761 14.06404 9.25183 -0.002487 -0.002261 -0.009605 6.00761 1.99156 9.25183 -0.002487 0.002261 -0.009605 9.50084 10.70336 9.39305 -0.004149 0.002531 0.009795 9.50084 5.35224 9.39305 -0.004149 -0.002531 0.009795 1.26026 9.92632 8.97048 0.008939 -0.008375 0.000150 1.26026 6.12928 8.97048 0.008939 0.008375 0.000150 7.11444 2.16664 1.83872 -0.003945 -0.007726 -0.005170 7.11444 13.88896 1.83872 -0.003945 0.007726 -0.005170 6.73056 3.70917 1.51256 -0.010398 0.003177 -0.011563 6.73056 12.34643 1.51256 -0.010398 -0.003177 -0.011563 5.69426 0.00000 3.88201 -0.001908 0.000000 -0.011574 0.10778 0.00000 11.88166 -0.011694 0.000000 -0.012557 4.36605 0.00000 4.72788 0.017884 0.000000 -0.001215 1.66517 0.00000 12.06031 -0.024407 0.000000 -0.003142 ----------------------------------------------------------------------------------- total drift: -0.025817 -0.000000 0.007945 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4732915002 eV energy without entropy= -680.4732915002 energy(sigma->0) = -680.47329150 d Force = 0.1307291E-03[-0.244E-04, 0.286E-03] d Energy = 0.1453806E-03-0.147E-04 d Force =-0.4478469E+01[-0.448E+01,-0.448E+01] d Ewald =-0.4478469E+01 0.689E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3809378E-03 (-0.1374309E-01) number of electron 560.0000003 magnetization augmentation part 34.9619526 magnetization free energy = -0.670943388740E+03 energy without entropy= -0.670943388740E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2604780E-03 (-0.2891705E-03) number of electron 560.0000003 magnetization augmentation part 34.9619152 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9400 0.9400 free energy = -0.670943649218E+03 energy without entropy= -0.670943649218E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1442899E-04 (-0.5793027E-05) number of electron 560.0000003 magnetization augmentation part 34.9619271 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4135 1.0605 1.7665 free energy = -0.670943634789E+03 energy without entropy= -0.670943634789E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1291693E-05 (-0.4627908E-05) number of electron 560.0000003 magnetization augmentation part 34.9619271 magnetization free energy = -0.670943633497E+03 energy without entropy= -0.670943633497E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0865 2 -39.8064 3 -39.5919 4 -39.5919 5 -39.9270 6 -40.5834 7 -40.4952 8 -40.4952 9 -44.2143 10 -44.2143 11 -42.4044 12 -42.4044 13 -42.3462 14 -42.3674 15 -42.3209 16 -42.3209 17 -99.0881 18 -99.0881 19 -98.7332 20 -98.7332 21 -97.1157 22 -97.1157 23 -97.2132 24 -97.2132 25 -98.1698 26 -98.3652 27 -98.1916 28 -98.1916 29 -98.0998 30 -97.5046 31 -98.1205 32 -98.1205 33 -78.2723 34 -78.2723 35 -78.5349 36 -78.5349 37 -78.5356 38 -78.5356 39 -78.7033 40 -78.7033 41 -78.2845 42 -78.2845 43 -78.4220 44 -78.4220 45 -78.9840 46 -78.9840 47 -78.2549 48 -78.2549 49 -79.3977 50 -80.3040 51 -80.3040 52 -78.9238 53 -78.9238 54 -79.0253 55 -79.0253 56 -79.9934 57 -79.9934 58 -77.0272 59 -77.0272 60 -76.8975 61 -76.8975 62 -76.8391 63 -76.8391 64 -77.0061 65 -77.0061 66 -77.1896 67 -77.1896 68 -76.9222 69 -76.9222 70 -76.1910 71 -76.1910 72 -76.2904 73 -76.2904 74 -78.5299 75 -78.6547 76 -77.9852 77 -80.2117 78 -80.2117 79 -78.1597 80 -78.1597 81 -78.5337 82 -78.5337 83 -80.3617 84 -80.3617 85 -79.5845 86 -77.9397 87 -43.4569 88 -43.2290 89 -43.3230 90 -43.3230 91 -43.5398 92 -43.5398 93 -42.7888 94 -42.7888 95 -42.4289 96 -42.4289 97 -42.4360 98 -42.4360 99 -42.9169 100 -42.9169 101 -43.6422 102 -43.6422 103 -42.6546 104 -42.6546 105 -42.3459 106 -42.4819 107 -42.3684 108 -40.8672 109 -42.5916 110 -42.2776 111 -43.2238 112 -43.2238 113 -43.4037 114 -43.4037 115 -41.7504 116 -41.7504 117 -41.4521 118 -41.4521 119 -42.1570 120 -42.1570 121 -41.3558 122 -41.3558 123 -43.6834 124 -43.6834 125 -43.7858 126 -43.7858 127 -42.9247 128 -41.7305 129 -43.4521 130 -42.0141 E-fermi : -2.6591 XC(G=0): -3.8763 alpha+bet : -3.0568 Fermi energy: -2.6590722704 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7873 2.00000 2 -33.2984 2.00000 3 -33.2174 2.00000 4 -33.2173 2.00000 5 -32.6429 2.00000 6 -32.5341 2.00000 7 -32.3345 2.00000 8 -32.3340 2.00000 9 -27.5217 2.00000 10 -27.5147 2.00000 11 -27.1024 2.00000 12 -27.0945 2.00000 13 -25.5725 2.00000 14 -25.5662 2.00000 15 -25.4566 2.00000 16 -25.4510 2.00000 17 -24.9998 2.00000 18 -24.9979 2.00000 19 -24.7950 2.00000 20 -24.7921 2.00000 21 -24.7584 2.00000 22 -24.7566 2.00000 23 -24.5152 2.00000 24 -24.5135 2.00000 25 -24.2565 2.00000 26 -24.1180 2.00000 27 -23.7517 2.00000 28 -23.7214 2.00000 29 -23.7062 2.00000 30 -23.6909 2.00000 31 -23.4126 2.00000 32 -23.3646 2.00000 33 -23.3521 2.00000 34 -23.3176 2.00000 35 -23.3146 2.00000 36 -23.2525 2.00000 37 -23.2081 2.00000 38 -23.1931 2.00000 39 -23.0954 2.00000 40 -23.0886 2.00000 41 -23.0236 2.00000 42 -22.9634 2.00000 43 -22.9081 2.00000 44 -22.8942 2.00000 45 -22.8501 2.00000 46 -22.7735 2.00000 47 -22.7699 2.00000 48 -22.7502 2.00000 49 -22.7486 2.00000 50 -22.4058 2.00000 51 -21.4879 2.00000 52 -21.4788 2.00000 53 -21.4236 2.00000 54 -21.4204 2.00000 55 -21.3707 2.00000 56 -21.3514 2.00000 57 -21.3304 2.00000 58 -21.3086 2.00000 59 -21.2789 2.00000 60 -21.2692 2.00000 61 -21.2440 2.00000 62 -21.2297 2.00000 63 -17.9966 2.00000 64 -17.8939 2.00000 65 -17.8249 2.00000 66 -17.7736 2.00000 67 -17.7562 2.00000 68 -17.6728 2.00000 69 -17.6562 2.00000 70 -17.3033 2.00000 71 -17.2277 2.00000 72 -17.1751 2.00000 73 -17.1369 2.00000 74 -16.8266 2.00000 75 -16.7809 2.00000 76 -16.7605 2.00000 77 -16.7341 2.00000 78 -16.7191 2.00000 79 -16.7108 2.00000 80 -16.6469 2.00000 81 -16.6452 2.00000 82 -16.5367 2.00000 83 -16.1697 2.00000 84 -16.1591 2.00000 85 -16.0709 2.00000 86 -16.0693 2.00000 87 -16.0349 2.00000 88 -16.0158 2.00000 89 -15.8965 2.00000 90 -15.8789 2.00000 91 -15.8572 2.00000 92 -15.8496 2.00000 93 -15.8378 2.00000 94 -15.8323 2.00000 95 -13.4812 2.00000 96 -13.3259 2.00000 97 -13.2027 2.00000 98 -13.1199 2.00000 99 -12.9991 2.00000 100 -12.8278 2.00000 101 -12.6554 2.00000 102 -12.5583 2.00000 103 -12.4098 2.00000 104 -12.3613 2.00000 105 -12.2399 2.00000 106 -12.2247 2.00000 107 -12.1869 2.00000 108 -12.0476 2.00000 109 -11.8518 2.00000 110 -11.8387 2.00000 111 -11.7370 2.00000 112 -11.6730 2.00000 113 -11.6638 2.00000 114 -11.6072 2.00000 115 -11.5477 2.00000 116 -11.3592 2.00000 117 -11.3225 2.00000 118 -11.1600 2.00000 119 -11.0960 2.00000 120 -11.0286 2.00000 121 -10.9677 2.00000 122 -10.9563 2.00000 123 -10.8928 2.00000 124 -10.8509 2.00000 125 -10.7627 2.00000 126 -10.7553 2.00000 127 -10.7032 2.00000 128 -10.6621 2.00000 129 -10.5956 2.00000 130 -10.5869 2.00000 131 -10.5010 2.00000 132 -10.4142 2.00000 133 -10.4113 2.00000 134 -10.2124 2.00000 135 -10.1683 2.00000 136 -10.0985 2.00000 137 -10.0836 2.00000 138 -10.0505 2.00000 139 -9.9581 2.00000 140 -9.9329 2.00000 141 -9.6936 2.00000 142 -9.6562 2.00000 143 -9.5429 2.00000 144 -9.4240 2.00000 145 -9.3748 2.00000 146 -9.3725 2.00000 147 -9.3518 2.00000 148 -9.2853 2.00000 149 -9.2422 2.00000 150 -8.9923 2.00000 151 -8.9748 2.00000 152 -8.9099 2.00000 153 -8.8953 2.00000 154 -8.7110 2.00000 155 -8.4079 2.00000 156 -8.3644 2.00000 157 -8.3505 2.00000 158 -8.3185 2.00000 159 -8.2272 2.00000 160 -8.1691 2.00000 161 -8.0506 2.00000 162 -8.0086 2.00000 163 -7.9716 2.00000 164 -7.9014 2.00000 165 -7.8944 2.00000 166 -7.8442 2.00000 167 -7.8072 2.00000 168 -7.7753 2.00000 169 -7.7445 2.00000 170 -7.6644 2.00000 171 -7.6616 2.00000 172 -7.5859 2.00000 173 -7.5090 2.00000 174 -7.4573 2.00000 175 -7.4493 2.00000 176 -7.3387 2.00000 177 -7.3364 2.00000 178 -7.2976 2.00000 179 -7.2941 2.00000 180 -7.2471 2.00000 181 -7.2274 2.00000 182 -7.2026 2.00000 183 -7.1780 2.00000 184 -7.1104 2.00000 185 -7.0777 2.00000 186 -7.0675 2.00000 187 -7.0045 2.00000 188 -6.9859 2.00000 189 -6.9307 2.00000 190 -6.9103 2.00000 191 -6.9091 2.00000 192 -6.8384 2.00000 193 -6.7636 2.00000 194 -6.7142 2.00000 195 -6.7049 2.00000 196 -6.6491 2.00000 197 -6.6163 2.00000 198 -6.5439 2.00000 199 -6.4480 2.00000 200 -6.4310 2.00000 201 -6.4282 2.00000 202 -6.3406 2.00000 203 -6.2415 2.00000 204 -6.2238 2.00000 205 -6.2011 2.00000 206 -6.1278 2.00000 207 -6.1180 2.00000 208 -6.0886 2.00000 209 -6.0787 2.00000 210 -6.0654 2.00000 211 -6.0532 2.00000 212 -6.0207 2.00000 213 -6.0203 2.00000 214 -6.0135 2.00000 215 -6.0104 2.00000 216 -5.9698 2.00000 217 -5.9433 2.00000 218 -5.9373 2.00000 219 -5.9153 2.00000 220 -5.8855 2.00000 221 -5.8831 2.00000 222 -5.8801 2.00000 223 -5.8263 2.00000 224 -5.8056 2.00000 225 -5.7809 2.00000 226 -5.7764 2.00000 227 -5.7539 2.00000 228 -5.7387 2.00000 229 -5.6998 2.00000 230 -5.6858 2.00000 231 -5.6609 2.00000 232 -5.6406 2.00000 233 -5.6321 2.00000 234 -5.5478 2.00000 235 -5.5175 2.00000 236 -5.4653 2.00000 237 -5.4121 2.00000 238 -5.3224 2.00000 239 -5.2950 2.00000 240 -5.2642 2.00000 241 -5.2152 2.00000 242 -5.1887 2.00000 243 -5.1639 2.00000 244 -5.1492 2.00000 245 -5.1360 2.00000 246 -5.1032 2.00000 247 -5.0985 2.00000 248 -5.0891 2.00000 249 -5.0635 2.00000 250 -5.0483 2.00000 251 -5.0253 2.00000 252 -5.0141 2.00000 253 -4.9981 2.00000 254 -4.9944 2.00000 255 -4.9741 2.00000 256 -4.9270 2.00000 257 -4.8768 2.00000 258 -4.8287 2.00000 259 -4.8153 2.00000 260 -4.7891 2.00000 261 -4.7888 2.00000 262 -4.7429 2.00000 263 -4.7326 2.00000 264 -4.7001 2.00000 265 -4.6822 2.00000 266 -4.5746 2.00000 267 -4.4700 2.00000 268 -4.3455 2.00000 269 -3.8990 2.00000 270 -3.7271 2.00000 271 -3.6159 2.00000 272 -3.4763 2.00000 273 -3.1461 2.00000 274 -3.0911 2.00000 275 -3.0910 2.00000 276 -3.0627 2.00000 277 -3.0338 2.00000 278 -2.9533 2.00000 279 -2.9258 2.00000 280 -2.9078 2.00000 281 -0.5607 0.00000 282 0.2221 0.00000 283 0.2592 0.00000 284 0.6984 0.00000 285 1.1227 0.00000 286 1.1791 0.00000 287 1.2018 0.00000 288 1.3637 0.00000 289 1.4654 0.00000 290 1.5493 0.00000 291 1.7302 0.00000 292 1.7576 0.00000 293 1.8198 0.00000 294 1.8557 0.00000 295 1.9808 0.00000 296 2.0408 0.00000 297 2.0883 0.00000 298 2.1853 0.00000 299 2.2386 0.00000 300 2.2591 0.00000 301 2.3514 0.00000 302 2.3819 0.00000 303 2.4425 0.00000 304 2.4705 0.00000 305 2.5782 0.00000 306 2.6367 0.00000 307 2.6989 0.00000 308 2.7801 0.00000 309 2.7903 0.00000 310 2.8059 0.00000 311 2.8567 0.00000 312 2.8717 0.00000 313 2.9092 0.00000 314 2.9682 0.00000 315 3.0517 0.00000 316 3.0579 0.00000 317 3.1418 0.00000 318 3.1652 0.00000 319 3.1811 0.00000 320 3.2000 0.00000 321 3.2871 0.00000 322 3.2908 0.00000 323 3.3405 0.00000 324 3.3821 0.00000 325 3.4277 0.00000 326 3.4314 0.00000 327 3.5023 0.00000 328 3.5100 0.00000 329 3.5552 0.00000 330 3.5565 0.00000 331 3.6130 0.00000 332 3.6707 0.00000 333 3.6720 0.00000 334 3.7215 0.00000 335 3.7236 0.00000 336 3.7552 0.00000 337 3.7873 0.00000 338 3.8282 0.00000 339 3.8733 0.00000 340 3.8910 0.00000 341 3.9338 0.00000 342 3.9392 0.00000 343 3.9892 0.00000 344 4.0150 0.00000 345 4.0257 0.00000 346 4.0464 0.00000 347 4.0575 0.00000 348 4.0865 0.00000 349 4.1212 0.00000 350 4.1322 0.00000 351 4.1775 0.00000 352 4.1778 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7873 2.00000 2 -33.2984 2.00000 3 -33.2174 2.00000 4 -33.2173 2.00000 5 -32.6429 2.00000 6 -32.5341 2.00000 7 -32.3345 2.00000 8 -32.3340 2.00000 9 -27.5216 2.00000 10 -27.5146 2.00000 11 -27.1026 2.00000 12 -27.0947 2.00000 13 -25.5718 2.00000 14 -25.5655 2.00000 15 -25.4574 2.00000 16 -25.4517 2.00000 17 -24.9999 2.00000 18 -24.9979 2.00000 19 -24.7950 2.00000 20 -24.7921 2.00000 21 -24.7585 2.00000 22 -24.7567 2.00000 23 -24.5148 2.00000 24 -24.5131 2.00000 25 -24.2565 2.00000 26 -24.1180 2.00000 27 -23.7509 2.00000 28 -23.7207 2.00000 29 -23.7086 2.00000 30 -23.6929 2.00000 31 -23.4121 2.00000 32 -23.3637 2.00000 33 -23.3499 2.00000 34 -23.3181 2.00000 35 -23.3137 2.00000 36 -23.2521 2.00000 37 -23.2082 2.00000 38 -23.1933 2.00000 39 -23.0931 2.00000 40 -23.0874 2.00000 41 -23.0235 2.00000 42 -22.9644 2.00000 43 -22.9107 2.00000 44 -22.8960 2.00000 45 -22.8500 2.00000 46 -22.7735 2.00000 47 -22.7699 2.00000 48 -22.7506 2.00000 49 -22.7488 2.00000 50 -22.4058 2.00000 51 -21.4847 2.00000 52 -21.4758 2.00000 53 -21.4148 2.00000 54 -21.4140 2.00000 55 -21.3712 2.00000 56 -21.3498 2.00000 57 -21.3400 2.00000 58 -21.3176 2.00000 59 -21.2814 2.00000 60 -21.2714 2.00000 61 -21.2437 2.00000 62 -21.2296 2.00000 63 -17.9999 2.00000 64 -17.8938 2.00000 65 -17.8250 2.00000 66 -17.7668 2.00000 67 -17.7567 2.00000 68 -17.6827 2.00000 69 -17.6636 2.00000 70 -17.3028 2.00000 71 -17.2274 2.00000 72 -17.1444 2.00000 73 -17.1348 2.00000 74 -16.8266 2.00000 75 -16.7806 2.00000 76 -16.7604 2.00000 77 -16.7334 2.00000 78 -16.7193 2.00000 79 -16.7125 2.00000 80 -16.6457 2.00000 81 -16.6446 2.00000 82 -16.5572 2.00000 83 -16.1687 2.00000 84 -16.1597 2.00000 85 -16.0723 2.00000 86 -16.0696 2.00000 87 -16.0355 2.00000 88 -16.0157 2.00000 89 -15.8957 2.00000 90 -15.8793 2.00000 91 -15.8571 2.00000 92 -15.8478 2.00000 93 -15.8385 2.00000 94 -15.8324 2.00000 95 -13.4331 2.00000 96 -13.2757 2.00000 97 -13.1942 2.00000 98 -13.1241 2.00000 99 -13.0582 2.00000 100 -12.9088 2.00000 101 -12.6520 2.00000 102 -12.5580 2.00000 103 -12.4066 2.00000 104 -12.3590 2.00000 105 -12.2415 2.00000 106 -12.2245 2.00000 107 -12.1874 2.00000 108 -12.0450 2.00000 109 -11.8748 2.00000 110 -11.8709 2.00000 111 -11.7553 2.00000 112 -11.6645 2.00000 113 -11.6293 2.00000 114 -11.5344 2.00000 115 -11.5316 2.00000 116 -11.3520 2.00000 117 -11.3295 2.00000 118 -11.1853 2.00000 119 -11.1074 2.00000 120 -11.0681 2.00000 121 -10.9371 2.00000 122 -10.9052 2.00000 123 -10.8962 2.00000 124 -10.8510 2.00000 125 -10.8044 2.00000 126 -10.8011 2.00000 127 -10.7468 2.00000 128 -10.6617 2.00000 129 -10.5819 2.00000 130 -10.5722 2.00000 131 -10.4488 2.00000 132 -10.4262 2.00000 133 -10.3833 2.00000 134 -10.1754 2.00000 135 -10.1655 2.00000 136 -10.0929 2.00000 137 -10.0883 2.00000 138 -10.0533 2.00000 139 -9.9712 2.00000 140 -9.9282 2.00000 141 -9.7133 2.00000 142 -9.6791 2.00000 143 -9.5524 2.00000 144 -9.4271 2.00000 145 -9.4158 2.00000 146 -9.3564 2.00000 147 -9.3181 2.00000 148 -9.2764 2.00000 149 -9.1367 2.00000 150 -9.0449 2.00000 151 -8.9790 2.00000 152 -8.9516 2.00000 153 -8.8931 2.00000 154 -8.6855 2.00000 155 -8.4516 2.00000 156 -8.4067 2.00000 157 -8.3785 2.00000 158 -8.2953 2.00000 159 -8.2208 2.00000 160 -8.1654 2.00000 161 -7.9945 2.00000 162 -7.9870 2.00000 163 -7.9610 2.00000 164 -7.9550 2.00000 165 -7.9225 2.00000 166 -7.8452 2.00000 167 -7.7728 2.00000 168 -7.7674 2.00000 169 -7.7375 2.00000 170 -7.6471 2.00000 171 -7.6380 2.00000 172 -7.5737 2.00000 173 -7.5023 2.00000 174 -7.4892 2.00000 175 -7.4782 2.00000 176 -7.4186 2.00000 177 -7.4012 2.00000 178 -7.2905 2.00000 179 -7.2376 2.00000 180 -7.2139 2.00000 181 -7.1794 2.00000 182 -7.1631 2.00000 183 -7.1248 2.00000 184 -7.0826 2.00000 185 -7.0642 2.00000 186 -7.0507 2.00000 187 -7.0271 2.00000 188 -6.9431 2.00000 189 -6.9420 2.00000 190 -6.9035 2.00000 191 -6.8995 2.00000 192 -6.8224 2.00000 193 -6.8210 2.00000 194 -6.7251 2.00000 195 -6.7239 2.00000 196 -6.6983 2.00000 197 -6.6687 2.00000 198 -6.5393 2.00000 199 -6.4562 2.00000 200 -6.4022 2.00000 201 -6.3517 2.00000 202 -6.3086 2.00000 203 -6.2759 2.00000 204 -6.2244 2.00000 205 -6.1917 2.00000 206 -6.1508 2.00000 207 -6.1137 2.00000 208 -6.0834 2.00000 209 -6.0496 2.00000 210 -6.0495 2.00000 211 -6.0303 2.00000 212 -6.0299 2.00000 213 -6.0219 2.00000 214 -6.0002 2.00000 215 -5.9958 2.00000 216 -5.9904 2.00000 217 -5.9795 2.00000 218 -5.9516 2.00000 219 -5.9290 2.00000 220 -5.9132 2.00000 221 -5.8737 2.00000 222 -5.8685 2.00000 223 -5.8513 2.00000 224 -5.8048 2.00000 225 -5.7916 2.00000 226 -5.7787 2.00000 227 -5.7597 2.00000 228 -5.7461 2.00000 229 -5.7156 2.00000 230 -5.6957 2.00000 231 -5.6821 2.00000 232 -5.6321 2.00000 233 -5.6083 2.00000 234 -5.5110 2.00000 235 -5.4888 2.00000 236 -5.4611 2.00000 237 -5.3975 2.00000 238 -5.3429 2.00000 239 -5.2872 2.00000 240 -5.2790 2.00000 241 -5.1952 2.00000 242 -5.1872 2.00000 243 -5.1737 2.00000 244 -5.1655 2.00000 245 -5.1573 2.00000 246 -5.1197 2.00000 247 -5.1192 2.00000 248 -5.0997 2.00000 249 -5.0868 2.00000 250 -5.0572 2.00000 251 -5.0458 2.00000 252 -5.0234 2.00000 253 -5.0177 2.00000 254 -4.9700 2.00000 255 -4.9200 2.00000 256 -4.9172 2.00000 257 -4.8832 2.00000 258 -4.8794 2.00000 259 -4.8248 2.00000 260 -4.8015 2.00000 261 -4.7791 2.00000 262 -4.7565 2.00000 263 -4.7346 2.00000 264 -4.7012 2.00000 265 -4.6907 2.00000 266 -4.5710 2.00000 267 -4.4692 2.00000 268 -4.3480 2.00000 269 -3.8470 2.00000 270 -3.6819 2.00000 271 -3.6607 2.00000 272 -3.5217 2.00000 273 -3.1491 2.00000 274 -3.0960 2.00000 275 -3.0868 2.00000 276 -3.0687 2.00000 277 -3.0118 2.00000 278 -2.9421 2.00000 279 -2.9406 2.00000 280 -2.9196 2.00000 281 -0.0688 0.00000 282 -0.0364 0.00000 283 0.5478 0.00000 284 0.7210 0.00000 285 0.7516 0.00000 286 0.9056 0.00000 287 0.9335 0.00000 288 1.2198 0.00000 289 1.6105 0.00000 290 1.7093 0.00000 291 1.7260 0.00000 292 1.7705 0.00000 293 1.8662 0.00000 294 1.8924 0.00000 295 1.9787 0.00000 296 2.0773 0.00000 297 2.1160 0.00000 298 2.1488 0.00000 299 2.2236 0.00000 300 2.3515 0.00000 301 2.3760 0.00000 302 2.4248 0.00000 303 2.5144 0.00000 304 2.5506 0.00000 305 2.5928 0.00000 306 2.6376 0.00000 307 2.6898 0.00000 308 2.6935 0.00000 309 2.7730 0.00000 310 2.8002 0.00000 311 2.8338 0.00000 312 2.8958 0.00000 313 2.9165 0.00000 314 3.0029 0.00000 315 3.0356 0.00000 316 3.0939 0.00000 317 3.1700 0.00000 318 3.1747 0.00000 319 3.2203 0.00000 320 3.2310 0.00000 321 3.2393 0.00000 322 3.2657 0.00000 323 3.2776 0.00000 324 3.3632 0.00000 325 3.3940 0.00000 326 3.4250 0.00000 327 3.4535 0.00000 328 3.4724 0.00000 329 3.5322 0.00000 330 3.5871 0.00000 331 3.6069 0.00000 332 3.6492 0.00000 333 3.6705 0.00000 334 3.7286 0.00000 335 3.7531 0.00000 336 3.7560 0.00000 337 3.7721 0.00000 338 3.8052 0.00000 339 3.8080 0.00000 340 3.8134 0.00000 341 3.8677 0.00000 342 3.8995 0.00000 343 3.9129 0.00000 344 3.9244 0.00000 345 3.9712 0.00000 346 4.0461 0.00000 347 4.0498 0.00000 348 4.0896 0.00000 349 4.1112 0.00000 350 4.1155 0.00000 351 4.1600 0.00000 352 4.1710 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.092 -0.000 0.001 -0.001 -0.000 0.001 -0.001 -1.092 -1.337 -0.000 0.003 -0.002 -0.000 0.003 -0.002 -0.000 -0.000 -18.259 -0.000 0.000 -17.959 -0.000 0.000 0.001 0.003 -0.000 -18.264 0.007 -0.000 -17.964 0.007 -0.001 -0.002 0.000 0.007 -18.256 0.000 0.007 -17.957 -0.000 -0.000 -17.959 -0.000 0.000 -17.658 -0.000 0.000 0.001 0.003 -0.000 -17.964 0.007 -0.000 -17.663 0.007 -0.001 -0.002 0.000 0.007 -17.957 0.000 0.007 -17.656 0.000 0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 0.002 0.000 -0.000 0.002 0.000 -0.000 -0.003 -0.001 0.000 0.003 0.001 0.000 0.003 0.001 0.006 0.001 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.022 0.000 -0.048 0.022 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.197 0.000 -0.225 0.091 0.000 0.191 -0.077 0.000 0.000 -0.008 0.008 0.000 0.000 0.000 3.155 0.000 0.000 -1.142 0.000 0.000 0.057 -0.039 0.000 0.000 0.000 0.047 -0.225 0.000 2.618 0.366 0.000 -0.670 -0.294 0.000 0.000 -0.039 0.006 0.008 -0.022 0.091 0.000 0.366 3.161 0.000 -0.294 -1.131 0.000 0.000 -0.015 -0.025 -0.026 0.000 0.000 -1.142 0.000 0.000 1.140 0.000 0.000 -0.049 0.031 0.000 0.000 0.000 -0.048 0.191 0.000 -0.670 -0.294 0.000 0.731 0.224 0.000 0.000 0.031 -0.004 -0.007 0.022 -0.077 0.000 -0.294 -1.131 0.000 0.224 1.111 0.000 0.000 0.012 0.019 0.025 0.000 0.000 0.057 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.039 0.000 0.000 0.031 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.039 -0.015 0.000 0.031 0.012 0.000 0.000 0.005 -0.001 -0.001 -0.004 0.008 0.000 0.006 -0.025 0.000 -0.004 0.019 0.000 0.000 -0.001 0.002 0.001 -0.001 0.000 0.000 0.008 -0.026 0.000 -0.007 0.025 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130487 Edisp (eV): -9.53013 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127457.67087126753.21971************ -0.00000 0.00000 710.72733 Hartree136458.63535136445.90001************ 0.00000 -0.00000 441.41294 E(xc) -2505.59887 -2509.45547 -2506.62482 -0.00000 -0.00000 2.13546 Local ************************254787.36459 0.00000 -0.00000 -1102.93462 n-local -683.09382 -691.91627 -680.75193 -0.00000 0.00000 -2.76072 augment 154.32519 170.08263 156.04822 0.00000 0.00000 -2.60740 Kinetic 10154.33304 10374.90580 10179.96274 -0.00000 0.00000 -46.31218 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.70321 -11.20586 -8.36368 -0.00000 -0.00000 0.42346 ------------------------------------------------------------------------------------- Total -5.28802 -5.77541 -3.36617 0.00000 0.00000 0.08427 in kB -2.19828 -2.40089 -1.39935 0.00000 0.00000 0.03503 external pressure = -2.00 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.605E+02 -.128E-10 0.133E+04 0.599E+02 0.374E-13 -.133E+04 0.596E+00 0.000E+00 -.136E+01 0.688E-03 -.170E-11 -.225E-02 -.504E+02 -.116E-11 0.873E+03 0.499E+02 0.243E-13 -.869E+03 0.507E+00 0.000E+00 -.318E+01 0.105E-03 -.189E-11 -.196E-02 0.871E+02 -.649E+02 0.670E+03 -.873E+02 0.644E+02 -.668E+03 0.128E+00 0.396E+00 -.242E+01 -.692E-03 0.118E-03 -.207E-02 0.871E+02 0.649E+02 0.670E+03 -.873E+02 -.644E+02 -.668E+03 0.128E+00 -.396E+00 -.242E+01 -.692E-03 -.118E-03 -.207E-02 -.838E+02 -.114E-11 0.773E+03 0.834E+02 -.932E-14 -.772E+03 0.337E+00 0.000E+00 -.603E+00 0.373E-03 0.119E-11 -.156E-02 -.603E+02 0.164E-11 0.135E+04 0.590E+02 0.979E-14 -.134E+04 0.131E+01 0.000E+00 -.253E+01 -.255E-03 0.832E-12 -.185E-03 -.632E+01 -.452E+02 0.135E+04 0.746E+01 0.457E+02 -.135E+04 -.104E+01 -.432E+00 -.306E+01 -.317E-03 -.994E-03 -.188E-03 -.632E+01 0.452E+02 0.135E+04 0.746E+01 -.457E+02 -.135E+04 -.104E+01 0.432E+00 -.306E+01 -.317E-03 0.994E-03 -.188E-03 -.480E+01 0.213E+02 0.230E+03 0.451E+01 -.206E+02 -.229E+03 0.280E+00 -.647E+00 -.108E+01 0.683E-04 -.737E-04 -.292E-03 -.480E+01 -.213E+02 0.230E+03 0.451E+01 0.206E+02 -.229E+03 0.280E+00 0.647E+00 -.108E+01 0.683E-04 0.737E-04 -.292E-03 -.137E+02 0.639E+01 -.130E+03 0.136E+02 -.579E+01 0.132E+03 0.399E-01 -.603E+00 -.194E+01 -.476E-03 0.864E-04 -.497E-03 -.137E+02 -.639E+01 -.130E+03 0.136E+02 0.579E+01 0.132E+03 0.399E-01 0.603E+00 -.194E+01 -.476E-03 -.864E-04 -.497E-03 0.111E+02 0.427E-13 -.152E+03 -.114E+02 -.252E-14 0.154E+03 0.290E+00 0.000E+00 -.156E+01 0.404E-03 -.210E-13 -.692E-04 0.520E+01 0.758E-12 -.136E+03 -.488E+01 -.897E-14 0.137E+03 -.322E+00 0.000E+00 -.122E+01 0.728E-04 -.348E-13 0.423E-03 -.568E+00 0.191E+02 -.151E+03 0.289E+00 -.190E+02 0.153E+03 0.251E+00 -.111E+00 -.190E+01 -.259E-03 -.301E-03 0.218E-03 -.568E+00 -.191E+02 -.151E+03 0.289E+00 0.190E+02 0.153E+03 0.251E+00 0.111E+00 -.190E+01 -.259E-03 0.301E-03 0.218E-03 0.606E+01 0.268E+02 0.786E+02 -.626E+01 -.289E+02 -.745E+02 0.241E+00 0.206E+01 -.414E+01 0.424E-02 -.295E-02 -.121E-03 0.606E+01 -.268E+02 0.786E+02 -.626E+01 0.289E+02 -.745E+02 0.241E+00 -.206E+01 -.414E+01 0.424E-02 0.295E-02 -.121E-03 -.207E+01 0.128E+02 0.109E+03 0.347E+01 -.134E+02 -.108E+03 -.136E+01 0.605E+00 -.576E+00 -.133E-02 0.941E-03 -.358E-02 -.207E+01 -.128E+02 0.109E+03 0.347E+01 0.134E+02 -.108E+03 -.136E+01 -.605E+00 -.576E+00 -.133E-02 -.941E-03 -.358E-02 0.220E+02 0.429E+02 -.859E+03 -.204E+02 -.434E+02 0.866E+03 -.166E+01 0.554E+00 -.688E+01 0.282E-02 0.372E-03 0.120E-02 0.220E+02 -.429E+02 -.859E+03 -.204E+02 0.434E+02 0.866E+03 -.166E+01 -.554E+00 -.688E+01 0.282E-02 -.372E-03 0.120E-02 -.789E+01 0.161E+02 -.845E+03 0.868E+01 -.148E+02 0.853E+03 -.794E+00 -.138E+01 -.780E+01 0.189E-02 -.622E-03 -.320E-02 -.789E+01 -.161E+02 -.845E+03 0.868E+01 0.148E+02 0.853E+03 -.794E+00 0.138E+01 -.780E+01 0.189E-02 0.622E-03 -.320E-02 0.121E+02 0.249E-11 0.865E+03 -.120E+02 -.846E-14 -.865E+03 -.169E+00 0.000E+00 0.118E+00 -.258E-03 -.582E-12 -.205E-02 -.650E+02 -.446E-11 0.287E+03 0.651E+02 0.538E-14 -.286E+03 -.153E+00 0.000E+00 -.775E+00 0.213E-02 -.160E-11 -.346E-03 -.487E+02 -.546E+02 0.622E+03 0.491E+02 0.548E+02 -.621E+03 -.329E+00 -.236E+00 -.686E+00 -.850E-03 -.158E-03 -.601E-03 -.487E+02 0.546E+02 0.622E+03 0.491E+02 -.548E+02 -.621E+03 -.329E+00 0.236E+00 -.686E+00 -.850E-03 0.158E-03 -.601E-03 0.133E+02 0.788E-12 0.100E+04 -.127E+02 -.249E-13 -.100E+04 -.622E+00 0.000E+00 0.582E+00 0.103E-03 -.111E-12 -.246E-03 0.278E+02 -.131E-11 0.110E+04 -.283E+02 0.267E-14 -.110E+04 0.555E+00 0.000E+00 0.621E+00 -.526E-03 -.271E-12 0.251E-03 0.483E+02 -.332E+02 0.110E+04 -.489E+02 0.336E+02 -.110E+04 0.516E+00 -.411E+00 0.104E+01 -.902E-05 0.460E-03 -.109E-02 0.483E+02 0.332E+02 0.110E+04 -.489E+02 -.336E+02 -.110E+04 0.516E+00 0.411E+00 0.104E+01 -.902E-05 -.460E-03 -.109E-02 -.143E+03 -.139E+03 -.143E+03 0.170E+03 0.167E+03 0.161E+03 -.260E+02 -.285E+02 -.183E+02 -.221E-02 -.473E-03 -.163E-02 -.143E+03 0.139E+03 -.143E+03 0.170E+03 -.167E+03 0.161E+03 -.260E+02 0.285E+02 -.183E+02 -.221E-02 0.473E-03 -.163E-02 -.128E+03 0.246E+03 -.297E+02 0.155E+03 -.282E+03 0.356E+02 -.271E+02 0.359E+02 -.586E+01 0.298E-02 -.323E-02 -.544E-03 -.128E+03 -.246E+03 -.297E+02 0.155E+03 0.282E+03 0.356E+02 -.271E+02 -.359E+02 -.586E+01 0.298E-02 0.323E-02 -.544E-03 0.235E+03 0.642E+02 -.131E+03 -.277E+03 -.709E+02 0.146E+03 0.425E+02 0.671E+01 -.160E+02 0.115E-02 -.871E-04 -.166E-02 0.235E+03 -.642E+02 -.131E+03 -.277E+03 0.709E+02 0.146E+03 0.425E+02 -.671E+01 -.160E+02 0.115E-02 0.871E-04 -.166E-02 -.889E+02 -.199E+03 -.858E+02 0.103E+03 0.238E+03 0.974E+02 -.141E+02 -.381E+02 -.117E+02 0.974E-03 -.877E-03 -.130E-02 -.889E+02 0.199E+03 -.858E+02 0.103E+03 -.238E+03 0.974E+02 -.141E+02 0.381E+02 -.117E+02 0.974E-03 0.877E-03 -.130E-02 -.580E+02 0.215E+03 -.611E+02 0.653E+02 -.256E+03 0.725E+02 -.738E+01 0.401E+02 -.115E+02 0.672E-03 0.287E-02 -.115E-03 -.580E+02 -.215E+03 -.611E+02 0.653E+02 0.256E+03 0.725E+02 -.738E+01 -.401E+02 -.115E+02 0.672E-03 -.287E-02 -.115E-03 0.201E+03 -.370E+02 0.114E+02 -.238E+03 0.491E+02 -.436E+01 0.373E+02 -.122E+02 -.708E+01 -.122E-02 -.387E-03 -.976E-03 0.201E+03 0.370E+02 0.114E+02 -.238E+03 -.491E+02 -.436E+01 0.373E+02 0.122E+02 -.708E+01 -.122E-02 0.387E-03 -.976E-03 0.162E+02 -.190E+02 0.611E+03 -.215E+02 0.294E+02 -.644E+03 0.529E+01 -.104E+02 0.329E+02 0.812E-03 -.532E-03 0.381E-03 0.162E+02 0.190E+02 0.611E+03 -.215E+02 -.294E+02 -.644E+03 0.529E+01 0.104E+02 0.329E+02 0.812E-03 0.532E-03 0.381E-03 -.687E+02 0.175E+02 0.654E+03 0.767E+02 -.164E+02 -.695E+03 -.800E+01 -.110E+01 0.412E+02 -.386E-03 0.737E-03 -.974E-03 -.687E+02 -.175E+02 0.654E+03 0.767E+02 0.164E+02 -.695E+03 -.800E+01 0.110E+01 0.412E+02 -.386E-03 -.737E-03 -.974E-03 0.130E+03 -.248E-12 -.168E+03 -.932E+02 0.144E-13 0.184E+03 -.363E+02 0.000E+00 -.157E+02 -.129E-02 -.489E-12 0.910E-03 -.374E+02 0.438E+02 0.629E+03 0.599E+02 -.266E+02 -.635E+03 -.225E+02 -.171E+02 0.602E+01 0.209E-04 0.169E-02 0.575E-03 -.374E+02 -.438E+02 0.629E+03 0.599E+02 0.266E+02 -.635E+03 -.225E+02 0.171E+02 0.602E+01 0.209E-04 -.169E-02 0.575E-03 -.188E+03 -.112E+03 -.223E+03 0.210E+03 0.110E+03 0.260E+03 -.223E+02 0.226E+01 -.367E+02 -.107E-02 -.105E-02 -.499E-03 -.188E+03 0.112E+03 -.223E+03 0.210E+03 -.110E+03 0.260E+03 -.223E+02 -.226E+01 -.367E+02 -.107E-02 0.105E-02 -.499E-03 -.207E+02 0.156E+03 -.306E+03 -.800E+01 -.148E+03 0.331E+03 0.287E+02 -.758E+01 -.254E+02 0.103E-02 0.585E-03 -.324E-03 -.207E+02 -.156E+03 -.306E+03 -.800E+01 0.148E+03 0.331E+03 0.287E+02 0.758E+01 -.254E+02 0.103E-02 -.585E-03 -.324E-03 0.487E+02 0.673E+02 0.540E+03 -.587E+02 -.424E+02 -.556E+03 0.995E+01 -.249E+02 0.160E+02 -.330E-03 0.764E-03 0.303E-03 0.487E+02 -.673E+02 0.540E+03 -.587E+02 0.424E+02 -.556E+03 0.995E+01 0.249E+02 0.160E+02 -.330E-03 -.764E-03 0.303E-03 0.726E+02 -.250E+03 -.645E+03 -.828E+02 0.284E+03 0.633E+03 0.102E+02 -.344E+02 0.119E+02 -.143E-02 -.130E-03 -.428E-03 0.726E+02 0.250E+03 -.645E+03 -.828E+02 -.284E+03 0.633E+03 0.102E+02 0.344E+02 0.119E+02 -.143E-02 0.130E-03 -.428E-03 0.133E+03 0.288E+03 -.749E+03 -.149E+03 -.321E+03 0.743E+03 0.161E+02 0.336E+02 0.613E+01 0.102E-02 -.551E-03 -.265E-03 0.133E+03 -.288E+03 -.749E+03 -.149E+03 0.321E+03 0.743E+03 0.161E+02 -.336E+02 0.613E+01 0.102E-02 0.551E-03 -.265E-03 -.262E+03 0.218E+02 -.654E+03 0.298E+03 -.168E+02 0.640E+03 -.362E+02 -.498E+01 0.134E+02 0.154E-02 -.687E-03 -.133E-02 -.262E+03 -.218E+02 -.654E+03 0.298E+03 0.168E+02 0.640E+03 -.362E+02 0.498E+01 0.134E+02 0.154E-02 0.687E-03 -.133E-02 0.185E+03 -.196E+03 -.722E+03 -.206E+03 0.224E+03 0.714E+03 0.209E+02 -.278E+02 0.819E+01 0.118E-02 -.524E-03 0.910E-03 0.185E+03 0.196E+03 -.722E+03 -.206E+03 -.224E+03 0.714E+03 0.209E+02 0.278E+02 0.819E+01 0.118E-02 0.524E-03 0.910E-03 0.132E+03 0.221E+03 -.660E+03 -.149E+03 -.247E+03 0.650E+03 0.169E+02 0.265E+02 0.109E+02 -.135E-02 -.240E-03 -.102E-03 0.132E+03 -.221E+03 -.660E+03 -.149E+03 0.247E+03 0.650E+03 0.169E+02 -.265E+02 0.109E+02 -.135E-02 0.240E-03 -.102E-03 -.280E+03 0.551E+02 -.749E+03 0.320E+03 -.625E+02 0.744E+03 -.400E+02 0.741E+01 0.498E+01 0.163E-02 -.679E-03 -.103E-02 -.280E+03 -.551E+02 -.749E+03 0.320E+03 0.625E+02 0.744E+03 -.400E+02 -.741E+01 0.498E+01 0.163E-02 0.679E-03 -.103E-02 0.521E+00 0.485E+02 -.125E+04 0.399E+01 -.474E+02 0.131E+04 -.452E+01 -.117E+01 -.531E+02 0.109E-02 0.174E-04 0.894E-03 0.521E+00 -.485E+02 -.125E+04 0.399E+01 0.474E+02 0.131E+04 -.452E+01 0.117E+01 -.531E+02 0.109E-02 -.174E-04 0.894E-03 0.338E+02 0.196E+02 -.125E+04 -.413E+02 -.203E+02 0.130E+04 0.746E+01 0.717E+00 -.537E+02 0.664E-04 -.749E-03 -.205E-02 0.338E+02 -.196E+02 -.125E+04 -.413E+02 0.203E+02 0.130E+04 0.746E+01 -.717E+00 -.537E+02 0.664E-04 0.749E-03 -.205E-02 -.128E+03 0.129E-11 -.593E+03 0.964E+02 -.306E-13 0.575E+03 0.313E+02 0.000E+00 0.182E+02 0.711E-03 0.691E-12 -.232E-03 0.138E+03 -.241E-12 -.260E+03 -.103E+03 0.190E-13 0.268E+03 -.356E+02 0.000E+00 -.861E+01 -.286E-03 0.461E-12 -.104E-02 -.145E+03 -.289E-11 -.570E+03 0.115E+03 0.189E-13 0.560E+03 0.306E+02 0.000E+00 0.106E+02 -.198E-03 -.187E-12 0.710E-04 -.163E+01 -.650E+02 0.901E+03 -.653E+01 0.973E+02 -.907E+03 0.817E+01 -.324E+02 0.575E+01 -.103E-03 0.862E-04 -.517E-03 -.163E+01 0.650E+02 0.901E+03 -.653E+01 -.973E+02 -.907E+03 0.817E+01 0.324E+02 0.575E+01 -.103E-03 -.862E-04 -.517E-03 0.123E+03 -.128E+03 -.569E+03 -.122E+03 0.127E+03 0.531E+03 -.951E+00 0.123E+01 0.383E+02 -.694E-03 -.138E-03 -.307E-03 0.123E+03 0.128E+03 -.569E+03 -.122E+03 -.127E+03 0.531E+03 -.951E+00 -.123E+01 0.383E+02 -.694E-03 0.138E-03 -.307E-03 0.101E+03 0.167E+03 -.543E+03 -.109E+03 -.168E+03 0.507E+03 0.773E+01 0.130E+01 0.355E+02 -.620E-03 -.927E-04 -.103E-02 0.101E+03 -.167E+03 -.543E+03 -.109E+03 0.168E+03 0.507E+03 0.773E+01 -.130E+01 0.355E+02 -.620E-03 0.927E-04 -.103E-02 0.144E+02 0.530E+01 0.864E+03 0.668E+01 0.439E+01 -.840E+03 -.211E+02 -.966E+01 -.238E+02 0.562E-03 -.204E-03 -.108E-02 0.144E+02 -.530E+01 0.864E+03 0.668E+01 -.439E+01 -.840E+03 -.211E+02 0.966E+01 -.238E+02 0.562E-03 0.204E-03 -.108E-02 0.616E+02 -.218E-11 0.275E+03 -.387E+02 -.932E-14 -.243E+03 -.229E+02 0.000E+00 -.322E+02 -.328E-03 0.426E-12 -.945E-03 -.134E+03 0.130E-11 -.946E+03 0.138E+03 0.260E-13 0.906E+03 -.409E+01 0.000E+00 0.398E+02 -.192E-02 0.585E-12 -.315E-03 0.413E+02 0.257E-13 0.879E+02 -.431E+02 -.109E-14 -.962E+02 0.179E+01 0.000E+00 0.831E+01 -.238E-03 -.832E-13 -.413E-03 0.902E+02 0.620E-13 -.912E+02 -.974E+02 -.250E-15 0.958E+02 0.714E+01 0.000E+00 -.460E+01 -.310E-03 -.863E-13 0.125E-03 0.540E+02 0.942E+01 0.149E+03 -.598E+02 -.958E+01 -.153E+03 0.583E+01 0.126E+00 0.374E+01 0.911E-04 0.190E-03 0.462E-04 0.540E+02 -.942E+01 0.149E+03 -.598E+02 0.958E+01 -.153E+03 0.583E+01 -.126E+00 0.374E+01 0.911E-04 -.190E-03 0.462E-04 -.935E+00 0.527E+02 0.304E+02 0.726E+00 -.580E+02 -.252E+02 0.190E+00 0.522E+01 -.522E+01 0.795E-04 0.209E-03 -.184E-04 -.935E+00 -.527E+02 0.304E+02 0.726E+00 0.580E+02 -.252E+02 0.190E+00 -.522E+01 -.522E+01 0.795E-04 -.209E-03 -.184E-04 -.424E+02 -.685E+01 0.730E+02 0.452E+02 0.522E+01 -.806E+02 -.278E+01 0.168E+01 0.756E+01 -.149E-03 -.100E-03 -.666E-04 -.424E+02 0.685E+01 0.730E+02 0.452E+02 -.522E+01 -.806E+02 -.278E+01 -.168E+01 0.756E+01 -.149E-03 0.100E-03 -.666E-04 0.202E+02 -.441E+02 -.182E+02 -.272E+02 0.474E+02 0.176E+02 0.707E+01 -.334E+01 0.537E+00 0.847E-04 -.318E-03 -.113E-03 0.202E+02 0.441E+02 -.182E+02 -.272E+02 -.474E+02 0.176E+02 0.707E+01 0.334E+01 0.537E+00 0.847E-04 0.318E-03 -.113E-03 -.641E+02 0.268E+02 -.665E+02 0.719E+02 -.258E+02 0.684E+02 -.782E+01 -.105E+01 -.184E+01 0.597E-03 0.105E-03 -.170E-03 -.641E+02 -.268E+02 -.665E+02 0.719E+02 0.258E+02 0.684E+02 -.782E+01 0.105E+01 -.184E+01 0.597E-03 -.105E-03 -.170E-03 -.465E+01 0.514E+02 0.528E+02 0.393E+01 -.553E+02 -.602E+02 0.756E+00 0.383E+01 0.733E+01 0.343E-04 -.173E-03 -.522E-03 -.465E+01 -.514E+02 0.528E+02 0.393E+01 0.553E+02 -.602E+02 0.756E+00 -.383E+01 0.733E+01 0.343E-04 0.173E-03 -.522E-03 0.887E+01 0.885E+02 0.977E+02 -.896E+01 -.964E+02 -.991E+02 0.103E+00 0.787E+01 0.133E+01 -.703E-04 0.554E-04 -.205E-04 0.887E+01 -.885E+02 0.977E+02 -.896E+01 0.964E+02 -.991E+02 0.103E+00 -.787E+01 0.133E+01 -.703E-04 -.554E-04 -.205E-04 -.150E+02 0.289E+01 0.138E+02 0.185E+02 -.170E+01 -.775E+01 -.348E+01 -.120E+01 -.600E+01 -.732E-04 0.159E-03 0.188E-03 -.150E+02 -.289E+01 0.138E+02 0.185E+02 0.170E+01 -.775E+01 -.348E+01 0.120E+01 -.600E+01 -.732E-04 -.159E-03 0.188E-03 -.354E+02 -.198E-12 -.219E+03 0.363E+02 0.477E-14 0.227E+03 -.814E+00 0.000E+00 -.848E+01 -.379E-04 0.199E-13 -.279E-03 -.939E+02 -.127E-12 -.559E+02 0.102E+03 -.526E-14 0.523E+02 -.775E+01 0.000E+00 0.356E+01 -.413E-03 0.276E-13 0.395E-03 0.440E+02 0.149E-12 0.530E+02 -.468E+02 -.863E-14 -.606E+02 0.275E+01 0.000E+00 0.763E+01 -.172E-03 0.892E-13 -.612E-03 -.396E+02 0.189E-12 -.180E+03 0.406E+02 0.714E-14 0.187E+03 -.946E+00 0.000E+00 -.699E+01 -.455E-04 0.228E-13 0.794E-04 0.935E+02 0.177E-12 -.115E+03 -.100E+03 -.500E-15 0.120E+03 0.668E+01 0.000E+00 -.520E+01 -.311E-03 0.617E-13 0.469E-04 -.105E+03 0.814E-13 -.536E+02 0.113E+03 -.680E-15 0.500E+02 -.767E+01 0.000E+00 0.367E+01 0.638E-04 -.525E-13 -.180E-03 -.506E+02 0.219E+02 0.966E+02 0.556E+02 -.243E+02 -.928E+02 -.508E+01 0.235E+01 -.380E+01 -.732E-04 0.409E-04 -.123E-03 -.506E+02 -.219E+02 0.966E+02 0.556E+02 0.243E+02 -.928E+02 -.508E+01 -.235E+01 -.380E+01 -.732E-04 -.409E-04 -.123E-03 0.199E+02 0.491E+02 0.193E+03 -.220E+02 -.553E+02 -.197E+03 0.210E+01 0.612E+01 0.398E+01 0.918E-05 0.926E-04 -.295E-05 0.199E+02 -.491E+02 0.193E+03 -.220E+02 0.553E+02 -.197E+03 0.210E+01 -.612E+01 0.398E+01 0.918E-05 -.926E-04 -.295E-05 0.631E+02 -.194E+02 -.165E+03 -.698E+02 0.176E+02 0.170E+03 0.669E+01 0.182E+01 -.437E+01 0.121E-03 0.256E-04 -.158E-03 0.631E+02 0.194E+02 -.165E+03 -.698E+02 -.176E+02 0.170E+03 0.669E+01 -.182E+01 -.437E+01 0.121E-03 -.256E-04 -.158E-03 -.933E+01 -.463E+02 -.162E+03 0.150E+02 0.497E+02 0.166E+03 -.573E+01 -.340E+01 -.388E+01 -.274E-03 -.119E-03 -.129E-03 -.933E+01 0.463E+02 -.162E+03 0.150E+02 -.497E+02 0.166E+03 -.573E+01 0.340E+01 -.388E+01 -.274E-03 0.119E-03 -.129E-03 0.440E+02 0.154E+02 -.190E+03 -.486E+02 -.127E+02 0.196E+03 0.452E+01 -.269E+01 -.628E+01 -.155E-03 0.268E-04 0.914E-05 0.440E+02 -.154E+02 -.190E+03 -.486E+02 0.127E+02 0.196E+03 0.452E+01 0.269E+01 -.628E+01 -.155E-03 -.268E-04 0.914E-05 -.117E+02 0.500E+02 -.133E+03 0.173E+02 -.531E+02 0.136E+03 -.561E+01 0.316E+01 -.218E+01 0.172E-03 -.212E-03 0.533E-04 -.117E+02 -.500E+02 -.133E+03 0.173E+02 0.531E+02 0.136E+03 -.561E+01 -.316E+01 -.218E+01 0.172E-03 0.212E-03 0.533E-04 0.178E+02 0.694E+02 0.167E+03 -.191E+02 -.770E+02 -.169E+03 0.129E+01 0.756E+01 0.167E+01 0.855E-04 0.114E-03 -.982E-04 0.178E+02 -.694E+02 0.167E+03 -.191E+02 0.770E+02 -.169E+03 0.129E+01 -.756E+01 0.167E+01 0.855E-04 -.114E-03 -.982E-04 0.458E+02 -.371E+02 0.197E+03 -.503E+02 0.420E+02 -.202E+03 0.441E+01 -.490E+01 0.434E+01 0.196E-03 -.217E-03 0.747E-05 0.458E+02 0.371E+02 0.197E+03 -.503E+02 -.420E+02 -.202E+03 0.441E+01 0.490E+01 0.434E+01 0.196E-03 0.217E-03 0.747E-05 -.171E+02 -.120E-12 0.146E+03 0.198E+02 -.122E-14 -.153E+03 -.279E+01 0.000E+00 0.679E+01 -.246E-04 0.798E-13 -.527E-04 0.640E+02 0.421E-12 -.206E+03 -.715E+02 -.121E-14 0.210E+03 0.751E+01 0.000E+00 -.395E+01 0.294E-03 0.169E-12 0.415E-04 0.848E+02 0.287E-12 0.522E+02 -.930E+02 -.311E-14 -.528E+02 0.821E+01 0.000E+00 0.560E+00 0.215E-03 0.528E-13 -.197E-03 -.811E+02 -.248E-13 -.209E+03 0.875E+02 0.725E-15 0.215E+03 -.637E+01 0.000E+00 -.562E+01 0.330E-03 0.535E-13 0.762E-04 ----------------------------------------------------------------------------------------------- 0.675E+02 -.358E-10 0.131E+03 0.639E-12 -.275E-12 -.466E-11 -.675E+02 0.000E+00 -.131E+03 0.210E-01 0.118E-10 -.594E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.94715 8.02780 1.55614 0.000403 0.000000 -0.007892 4.45551 8.02780 4.08336 0.002096 0.000000 -0.009805 5.58914 13.20061 4.56033 -0.004087 -0.009018 0.005954 5.58914 2.85499 4.56033 -0.004087 0.009018 0.005954 0.02351 0.00000 4.20742 0.003250 0.000000 -0.007162 3.41495 0.00000 1.34299 0.001356 0.000000 0.000186 2.87184 4.95162 2.18018 0.009418 0.002361 -0.000960 2.87184 11.10398 2.18018 0.009418 -0.002361 -0.000960 8.87890 12.17786 3.26253 -0.013773 -0.000129 -0.002217 8.87890 3.87774 3.26253 -0.013773 0.000129 -0.002217 1.39818 12.19232 7.97798 -0.013735 -0.005756 -0.007657 1.39818 3.86328 7.97798 -0.013735 0.005756 -0.007657 8.39530 0.00000 8.23599 -0.003069 0.000000 -0.015386 3.46191 8.02780 7.97603 0.003500 0.000000 0.017407 6.16561 11.80065 8.21204 -0.016554 -0.016142 -0.006250 6.16561 4.25495 8.21204 -0.016554 0.016142 -0.006250 8.53076 13.35311 6.15799 0.032885 -0.009802 -0.011226 8.53076 2.70249 6.15799 0.032885 0.009802 -0.011226 3.78701 10.75273 5.94223 0.028380 0.015346 -0.019235 3.78701 5.30287 5.94223 0.028380 -0.015346 -0.019235 8.52494 13.28261 9.90244 0.031334 0.008786 0.029558 8.52494 2.77299 9.90244 0.031334 -0.008786 0.029558 3.56626 10.76272 9.81547 0.031480 -0.050500 -0.070396 3.56626 5.29288 9.81547 0.031480 0.050500 -0.070396 1.37993 8.02780 2.78288 -0.002861 0.000000 -0.005412 7.55086 8.02780 4.89758 -0.002648 0.000000 0.005250 2.76686 14.11971 3.69246 0.004091 0.001179 0.005177 2.76686 1.93589 3.69246 0.004091 -0.001179 0.005177 6.45519 0.00000 1.99441 -0.009769 0.000000 0.013366 0.41350 0.00000 1.02613 -0.002605 0.000000 0.000196 5.69426 5.71002 1.17325 -0.005733 -0.005738 0.006253 5.69426 10.34558 1.17325 -0.005733 0.005738 0.006253 4.75455 11.65858 6.59758 0.015375 0.021925 0.020171 4.75455 4.39702 6.59758 0.015375 -0.021925 0.020171 9.49470 12.28050 6.44507 0.007431 -0.005480 0.000649 9.49470 3.77510 6.44507 0.007431 0.005480 0.000649 7.19037 13.05224 6.66176 -0.021318 -0.001009 0.014566 7.19037 3.00336 6.66176 -0.021318 0.001009 0.014566 9.03320 14.67954 6.61387 -0.012301 0.012622 -0.005731 9.03320 1.37606 6.61387 -0.012301 -0.012622 -0.005731 3.96156 9.35791 6.40274 -0.013149 -0.011039 0.001084 3.96156 6.69769 6.40274 -0.013149 0.011039 0.001084 2.38049 11.22830 6.19334 -0.002549 -0.003941 0.005891 2.38049 4.82730 6.19334 -0.002549 0.003941 0.005891 8.42050 13.48098 4.63023 0.002230 0.004723 0.001215 8.42050 2.57462 4.63023 0.002230 -0.004723 0.001215 4.03665 10.78079 4.46272 -0.014519 -0.004134 0.002368 4.03665 5.27481 4.46272 -0.014519 0.004134 0.002368 1.49237 8.02780 7.12048 -0.006549 0.000000 -0.006786 7.80469 10.49093 3.19771 0.023970 0.032516 0.011019 7.80469 5.56467 3.19771 0.023970 -0.032516 0.011019 2.08926 14.03160 7.10742 0.003033 -0.012616 0.005544 2.08926 2.02400 7.10742 0.003033 0.012616 0.005544 7.30495 10.12846 7.50415 -0.009155 0.021868 0.027809 7.30495 5.92714 7.50415 -0.009155 -0.021868 0.027809 0.80710 10.99511 4.00859 -0.015578 -0.005158 -0.018222 0.80710 5.06049 4.00859 -0.015578 0.005158 -0.018222 2.97291 11.99247 9.16008 -0.005666 0.022809 0.001117 2.97291 4.06313 9.16008 -0.005666 -0.022809 0.001117 7.75033 12.06856 9.43350 -0.014365 0.002901 -0.013814 7.75033 3.98704 9.43350 -0.014365 -0.002901 -0.013814 0.24640 13.24388 9.20756 -0.031846 0.013282 0.010578 0.24640 2.81172 9.20756 -0.031846 -0.013282 0.010578 7.77469 14.50879 9.38198 0.003954 -0.035318 -0.003423 7.77469 1.54681 9.38198 0.003954 0.035318 -0.003423 2.85201 9.56694 9.15119 0.011006 0.031806 0.014060 2.85201 6.48866 9.15119 0.011006 -0.031806 0.014060 5.00261 10.71151 9.42080 -0.019182 -0.005511 0.011372 5.00261 5.34409 9.42080 -0.019182 0.005511 0.011372 8.64606 13.32503 11.33697 0.001386 0.002179 -0.017610 8.64606 2.73057 11.33697 0.001386 -0.002179 -0.017610 3.36610 10.74346 11.23689 -0.008321 -0.003391 0.052459 3.36610 5.31214 11.23689 -0.008321 0.003391 0.052459 5.35440 8.02780 8.70158 0.047639 0.000000 0.004358 6.51498 0.00000 7.33311 -0.014178 0.000000 -0.006590 0.74443 0.00000 8.82229 0.001168 0.000000 -0.031690 0.59033 2.95812 2.00757 -0.005057 0.009528 -0.002654 0.59033 13.09748 2.00757 -0.005057 -0.009528 -0.002654 5.28640 13.62916 8.72311 -0.000442 0.014998 0.015423 5.28640 2.42644 8.72311 -0.000442 -0.014998 0.015423 0.42339 10.38892 8.62512 0.004685 0.009890 -0.006048 0.42339 5.66668 8.62512 0.004685 -0.009890 -0.006048 7.29169 3.11375 2.06552 0.008113 0.013912 0.019511 7.29169 12.94185 2.06552 0.008113 -0.013912 0.019511 5.33981 0.00000 4.81651 -0.016244 0.000000 0.009920 0.95169 0.00000 11.40334 0.004780 0.000000 0.021303 1.26526 8.02780 6.17882 -0.003388 0.000000 -0.010278 0.66147 8.02780 7.62403 -0.011528 0.000000 0.020399 6.95333 10.45569 2.65682 -0.015509 -0.010371 -0.022042 6.95333 5.59991 2.65682 -0.015509 0.010371 -0.022042 7.76282 9.77693 3.89431 0.004448 -0.014504 0.001342 7.76282 6.27867 3.89431 0.004448 0.014504 0.001342 2.39541 13.84133 6.19876 0.002133 -0.000333 -0.007476 2.39541 2.21427 6.19876 0.002133 0.000333 -0.007476 1.19751 14.44861 7.00366 -0.000937 0.007219 0.001108 1.19751 1.60699 7.00366 -0.000937 -0.007219 0.001108 8.26251 10.24537 7.70074 0.030781 0.006581 0.011906 8.26251 5.81023 7.70074 0.030781 -0.006581 0.011906 7.23923 9.68435 6.63937 0.006404 -0.020458 -0.036722 7.23923 6.37125 6.63937 0.006404 0.020458 -0.036722 0.80020 10.02225 3.85398 0.000378 -0.005855 -0.002939 0.80020 6.03335 3.85398 0.000378 0.005855 -0.002939 1.31752 11.14532 4.87060 0.016063 0.012371 0.024508 1.31752 4.91028 4.87060 0.016063 -0.012371 0.024508 5.46844 8.02780 9.66649 -0.005636 0.000000 -0.024355 6.24169 8.02780 8.31104 -0.029831 0.000000 0.002753 6.16723 0.00000 6.41648 0.009898 0.000000 -0.003768 0.89588 0.00000 9.81880 -0.010707 0.000000 0.024514 5.73719 0.00000 7.91544 0.009389 0.000000 0.010799 1.61974 0.00000 8.40858 0.006539 0.000000 0.001395 1.34896 2.59952 2.57675 0.003997 -0.004537 0.001416 1.34896 13.45608 2.57675 0.003997 0.004537 0.001416 0.31829 2.14654 1.49607 -0.004082 -0.006422 -0.007192 0.31829 13.90906 1.49607 -0.004082 0.006422 -0.007192 4.50268 13.42178 9.27547 0.000083 -0.015184 -0.008925 4.50268 2.63382 9.27547 0.000083 0.015184 -0.008925 6.00733 14.06385 9.25162 -0.001666 -0.002176 -0.009321 6.00733 1.99175 9.25162 -0.001666 0.002176 -0.009321 9.50183 10.70363 9.39402 -0.003441 0.001419 0.007573 9.50183 5.35197 9.39402 -0.003441 -0.001419 0.007573 1.26072 9.92628 8.97051 0.008133 -0.007099 -0.000534 1.26072 6.12932 8.97051 0.008133 0.007099 -0.000534 7.11414 2.16692 1.83884 -0.002843 -0.006690 -0.004022 7.11414 13.88868 1.83884 -0.002843 0.006690 -0.004022 6.73026 3.70940 1.51288 -0.009176 0.003227 -0.010642 6.73026 12.34620 1.51288 -0.009176 -0.003227 -0.010642 5.69387 0.00000 3.88232 -0.001362 0.000000 -0.011742 0.10545 0.00000 11.88130 -0.011602 0.000000 -0.012284 4.36569 0.00000 4.72817 0.017582 0.000000 -0.000847 1.66282 0.00000 12.06099 -0.028028 0.000000 -0.006596 ----------------------------------------------------------------------------------- total drift: -0.035370 -0.000000 0.005494 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4737623674 eV energy without entropy= -680.4737623674 energy(sigma->0) = -680.47376237 d Force = 0.4486132E-03[ 0.369E-03, 0.528E-03] d Energy = 0.4708672E-03-0.223E-04 d Force = 0.3366653E+01[ 0.337E+01, 0.337E+01] d Ewald = 0.3366652E+01 0.117E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000471 1 .order -0.000449 -0.000528 -0.000369 (g-gl).g = 0.623E-02 g.g = 0.545E-02 gl.gl = 0.352E-02 g(Force) = 0.545E-02 g(Stress)= 0.000E+00 ortho = 0.102E-03 gamma = 1.77078 trial = 0.09388 opt step = 0.31155 (harmonic = 0.31155) maximal distance =0.00514147 next E = -680.474168 (d E = -0.00088) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2607824E-03 (-0.7406377E-01) number of electron 560.0000003 magnetization augmentation part 34.9623729 magnetization free energy = -0.670943374006E+03 energy without entropy= -0.670943374006E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1443245E-02 (-0.1591195E-02) number of electron 560.0000003 magnetization augmentation part 34.9622594 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9484 0.9484 free energy = -0.670944817252E+03 energy without entropy= -0.670944817252E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.7515767E-04 (-0.3184404E-04) number of electron 560.0000003 magnetization augmentation part 34.9622337 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4267 1.0426 1.8109 free energy = -0.670944742094E+03 energy without entropy= -0.670944742094E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.6082031E-05 (-0.2705039E-04) number of electron 560.0000003 magnetization augmentation part 34.9623845 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3236 2.0139 0.9785 0.9785 free energy = -0.670944736012E+03 energy without entropy= -0.670944736012E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.4641624E-06 (-0.4848638E-05) number of electron 560.0000003 magnetization augmentation part 34.9623845 magnetization free energy = -0.670944736476E+03 energy without entropy= -0.670944736476E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0868 2 -39.8054 3 -39.5925 4 -39.5925 5 -39.9269 6 -40.5842 7 -40.4968 8 -40.4968 9 -44.2171 10 -44.2171 11 -42.4047 12 -42.4047 13 -42.3443 14 -42.3663 15 -42.3208 16 -42.3208 17 -99.0890 18 -99.0890 19 -98.7312 20 -98.7312 21 -97.1150 22 -97.1150 23 -97.2129 24 -97.2129 25 -98.1692 26 -98.3637 27 -98.1919 28 -98.1919 29 -98.1008 30 -97.5056 31 -98.1204 32 -98.1204 33 -78.2701 34 -78.2701 35 -78.5411 36 -78.5411 37 -78.5325 38 -78.5325 39 -78.7031 40 -78.7031 41 -78.2787 42 -78.2787 43 -78.4214 44 -78.4214 45 -78.9845 46 -78.9845 47 -78.2566 48 -78.2566 49 -79.3943 50 -80.3060 51 -80.3060 52 -78.9241 53 -78.9241 54 -79.0220 55 -79.0220 56 -79.9937 57 -79.9937 58 -77.0258 59 -77.0258 60 -76.8942 61 -76.8942 62 -76.8411 63 -76.8411 64 -77.0020 65 -77.0020 66 -77.1920 67 -77.1920 68 -76.9272 69 -76.9272 70 -76.1930 71 -76.1930 72 -76.2834 73 -76.2834 74 -78.5319 75 -78.6522 76 -77.9808 77 -80.2142 78 -80.2142 79 -78.1581 80 -78.1581 81 -78.5340 82 -78.5340 83 -80.3650 84 -80.3650 85 -79.5867 86 -77.9384 87 -43.4547 88 -43.2251 89 -43.3275 90 -43.3275 91 -43.5424 92 -43.5424 93 -42.7892 94 -42.7892 95 -42.4289 96 -42.4289 97 -42.4322 98 -42.4322 99 -42.9099 100 -42.9099 101 -43.6446 102 -43.6446 103 -42.6571 104 -42.6571 105 -42.3447 106 -42.4909 107 -42.3665 108 -40.8616 109 -42.5903 110 -42.2756 111 -43.2287 112 -43.2287 113 -43.4065 114 -43.4065 115 -41.7471 116 -41.7471 117 -41.4519 118 -41.4519 119 -42.1568 120 -42.1568 121 -41.3548 122 -41.3548 123 -43.6854 124 -43.6854 125 -43.7871 126 -43.7871 127 -42.9268 128 -41.7290 129 -43.4535 130 -42.0109 E-fermi : -2.6590 XC(G=0): -3.8761 alpha+bet : -3.0568 Fermi energy: -2.6590017866 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7876 2.00000 2 -33.2992 2.00000 3 -33.2188 2.00000 4 -33.2188 2.00000 5 -32.6429 2.00000 6 -32.5330 2.00000 7 -32.3350 2.00000 8 -32.3346 2.00000 9 -27.5223 2.00000 10 -27.5153 2.00000 11 -27.1031 2.00000 12 -27.0953 2.00000 13 -25.5714 2.00000 14 -25.5651 2.00000 15 -25.4549 2.00000 16 -25.4492 2.00000 17 -25.0028 2.00000 18 -25.0008 2.00000 19 -24.7983 2.00000 20 -24.7954 2.00000 21 -24.7617 2.00000 22 -24.7598 2.00000 23 -24.5164 2.00000 24 -24.5147 2.00000 25 -24.2587 2.00000 26 -24.1130 2.00000 27 -23.7511 2.00000 28 -23.7209 2.00000 29 -23.7020 2.00000 30 -23.6866 2.00000 31 -23.4123 2.00000 32 -23.3613 2.00000 33 -23.3507 2.00000 34 -23.3204 2.00000 35 -23.3167 2.00000 36 -23.2566 2.00000 37 -23.2087 2.00000 38 -23.1937 2.00000 39 -23.0951 2.00000 40 -23.0882 2.00000 41 -23.0200 2.00000 42 -22.9605 2.00000 43 -22.9075 2.00000 44 -22.8933 2.00000 45 -22.8470 2.00000 46 -22.7723 2.00000 47 -22.7707 2.00000 48 -22.7514 2.00000 49 -22.7509 2.00000 50 -22.4021 2.00000 51 -21.4932 2.00000 52 -21.4839 2.00000 53 -21.4191 2.00000 54 -21.4144 2.00000 55 -21.3663 2.00000 56 -21.3491 2.00000 57 -21.3297 2.00000 58 -21.3093 2.00000 59 -21.2759 2.00000 60 -21.2651 2.00000 61 -21.2452 2.00000 62 -21.2299 2.00000 63 -17.9949 2.00000 64 -17.8943 2.00000 65 -17.8253 2.00000 66 -17.7734 2.00000 67 -17.7560 2.00000 68 -17.6730 2.00000 69 -17.6561 2.00000 70 -17.3037 2.00000 71 -17.2280 2.00000 72 -17.1761 2.00000 73 -17.1370 2.00000 74 -16.8274 2.00000 75 -16.7818 2.00000 76 -16.7618 2.00000 77 -16.7354 2.00000 78 -16.7205 2.00000 79 -16.7121 2.00000 80 -16.6483 2.00000 81 -16.6466 2.00000 82 -16.5375 2.00000 83 -16.1697 2.00000 84 -16.1590 2.00000 85 -16.0709 2.00000 86 -16.0682 2.00000 87 -16.0338 2.00000 88 -16.0149 2.00000 89 -15.8971 2.00000 90 -15.8795 2.00000 91 -15.8577 2.00000 92 -15.8500 2.00000 93 -15.8383 2.00000 94 -15.8330 2.00000 95 -13.4819 2.00000 96 -13.3267 2.00000 97 -13.2051 2.00000 98 -13.1217 2.00000 99 -12.9984 2.00000 100 -12.8279 2.00000 101 -12.6578 2.00000 102 -12.5612 2.00000 103 -12.4137 2.00000 104 -12.3656 2.00000 105 -12.2443 2.00000 106 -12.2283 2.00000 107 -12.1881 2.00000 108 -12.0489 2.00000 109 -11.8500 2.00000 110 -11.8366 2.00000 111 -11.7376 2.00000 112 -11.6735 2.00000 113 -11.6638 2.00000 114 -11.6073 2.00000 115 -11.5474 2.00000 116 -11.3576 2.00000 117 -11.3237 2.00000 118 -11.1612 2.00000 119 -11.0967 2.00000 120 -11.0296 2.00000 121 -10.9669 2.00000 122 -10.9549 2.00000 123 -10.8924 2.00000 124 -10.8507 2.00000 125 -10.7632 2.00000 126 -10.7550 2.00000 127 -10.7025 2.00000 128 -10.6612 2.00000 129 -10.5956 2.00000 130 -10.5866 2.00000 131 -10.5007 2.00000 132 -10.4144 2.00000 133 -10.4108 2.00000 134 -10.2115 2.00000 135 -10.1673 2.00000 136 -10.0986 2.00000 137 -10.0838 2.00000 138 -10.0512 2.00000 139 -9.9590 2.00000 140 -9.9309 2.00000 141 -9.6960 2.00000 142 -9.6581 2.00000 143 -9.5421 2.00000 144 -9.4231 2.00000 145 -9.3743 2.00000 146 -9.3723 2.00000 147 -9.3512 2.00000 148 -9.2834 2.00000 149 -9.2417 2.00000 150 -8.9926 2.00000 151 -8.9737 2.00000 152 -8.9098 2.00000 153 -8.8950 2.00000 154 -8.7042 2.00000 155 -8.4047 2.00000 156 -8.3648 2.00000 157 -8.3477 2.00000 158 -8.3177 2.00000 159 -8.2257 2.00000 160 -8.1694 2.00000 161 -8.0501 2.00000 162 -8.0077 2.00000 163 -7.9701 2.00000 164 -7.9009 2.00000 165 -7.8941 2.00000 166 -7.8444 2.00000 167 -7.8087 2.00000 168 -7.7767 2.00000 169 -7.7456 2.00000 170 -7.6650 2.00000 171 -7.6619 2.00000 172 -7.5876 2.00000 173 -7.5104 2.00000 174 -7.4586 2.00000 175 -7.4508 2.00000 176 -7.3390 2.00000 177 -7.3361 2.00000 178 -7.2971 2.00000 179 -7.2942 2.00000 180 -7.2473 2.00000 181 -7.2283 2.00000 182 -7.2030 2.00000 183 -7.1798 2.00000 184 -7.1105 2.00000 185 -7.0763 2.00000 186 -7.0674 2.00000 187 -7.0051 2.00000 188 -6.9858 2.00000 189 -6.9297 2.00000 190 -6.9094 2.00000 191 -6.9080 2.00000 192 -6.8374 2.00000 193 -6.7637 2.00000 194 -6.7134 2.00000 195 -6.7055 2.00000 196 -6.6490 2.00000 197 -6.6163 2.00000 198 -6.5430 2.00000 199 -6.4475 2.00000 200 -6.4309 2.00000 201 -6.4261 2.00000 202 -6.3396 2.00000 203 -6.2415 2.00000 204 -6.2236 2.00000 205 -6.2008 2.00000 206 -6.1270 2.00000 207 -6.1183 2.00000 208 -6.0889 2.00000 209 -6.0781 2.00000 210 -6.0655 2.00000 211 -6.0523 2.00000 212 -6.0207 2.00000 213 -6.0200 2.00000 214 -6.0133 2.00000 215 -6.0098 2.00000 216 -5.9699 2.00000 217 -5.9433 2.00000 218 -5.9375 2.00000 219 -5.9150 2.00000 220 -5.8852 2.00000 221 -5.8829 2.00000 222 -5.8805 2.00000 223 -5.8252 2.00000 224 -5.8057 2.00000 225 -5.7811 2.00000 226 -5.7764 2.00000 227 -5.7537 2.00000 228 -5.7379 2.00000 229 -5.6990 2.00000 230 -5.6859 2.00000 231 -5.6597 2.00000 232 -5.6393 2.00000 233 -5.6324 2.00000 234 -5.5461 2.00000 235 -5.5172 2.00000 236 -5.4663 2.00000 237 -5.4115 2.00000 238 -5.3234 2.00000 239 -5.2946 2.00000 240 -5.2627 2.00000 241 -5.2140 2.00000 242 -5.1888 2.00000 243 -5.1629 2.00000 244 -5.1471 2.00000 245 -5.1366 2.00000 246 -5.1033 2.00000 247 -5.0978 2.00000 248 -5.0887 2.00000 249 -5.0638 2.00000 250 -5.0468 2.00000 251 -5.0257 2.00000 252 -5.0146 2.00000 253 -4.9966 2.00000 254 -4.9939 2.00000 255 -4.9747 2.00000 256 -4.9263 2.00000 257 -4.8755 2.00000 258 -4.8284 2.00000 259 -4.8140 2.00000 260 -4.7884 2.00000 261 -4.7880 2.00000 262 -4.7422 2.00000 263 -4.7310 2.00000 264 -4.6984 2.00000 265 -4.6802 2.00000 266 -4.5736 2.00000 267 -4.4668 2.00000 268 -4.3434 2.00000 269 -3.9005 2.00000 270 -3.7289 2.00000 271 -3.6150 2.00000 272 -3.4755 2.00000 273 -3.1430 2.00000 274 -3.0889 2.00000 275 -3.0885 2.00000 276 -3.0597 2.00000 277 -3.0338 2.00000 278 -2.9530 2.00000 279 -2.9266 2.00000 280 -2.9084 2.00000 281 -0.5619 0.00000 282 0.2210 0.00000 283 0.2573 0.00000 284 0.6973 0.00000 285 1.1226 0.00000 286 1.1777 0.00000 287 1.2003 0.00000 288 1.3633 0.00000 289 1.4633 0.00000 290 1.5473 0.00000 291 1.7298 0.00000 292 1.7575 0.00000 293 1.8180 0.00000 294 1.8557 0.00000 295 1.9804 0.00000 296 2.0409 0.00000 297 2.0873 0.00000 298 2.1840 0.00000 299 2.2380 0.00000 300 2.2589 0.00000 301 2.3513 0.00000 302 2.3814 0.00000 303 2.4411 0.00000 304 2.4712 0.00000 305 2.5785 0.00000 306 2.6362 0.00000 307 2.6968 0.00000 308 2.7793 0.00000 309 2.7894 0.00000 310 2.8044 0.00000 311 2.8555 0.00000 312 2.8698 0.00000 313 2.9067 0.00000 314 2.9668 0.00000 315 3.0507 0.00000 316 3.0561 0.00000 317 3.1405 0.00000 318 3.1651 0.00000 319 3.1811 0.00000 320 3.1981 0.00000 321 3.2869 0.00000 322 3.2906 0.00000 323 3.3396 0.00000 324 3.3813 0.00000 325 3.4262 0.00000 326 3.4310 0.00000 327 3.5019 0.00000 328 3.5082 0.00000 329 3.5546 0.00000 330 3.5556 0.00000 331 3.6128 0.00000 332 3.6705 0.00000 333 3.6711 0.00000 334 3.7205 0.00000 335 3.7257 0.00000 336 3.7545 0.00000 337 3.7870 0.00000 338 3.8262 0.00000 339 3.8739 0.00000 340 3.8906 0.00000 341 3.9337 0.00000 342 3.9376 0.00000 343 3.9869 0.00000 344 4.0149 0.00000 345 4.0234 0.00000 346 4.0455 0.00000 347 4.0560 0.00000 348 4.0854 0.00000 349 4.1216 0.00000 350 4.1343 0.00000 351 4.1761 0.00000 352 4.1780 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7876 2.00000 2 -33.2992 2.00000 3 -33.2188 2.00000 4 -33.2188 2.00000 5 -32.6429 2.00000 6 -32.5330 2.00000 7 -32.3350 2.00000 8 -32.3346 2.00000 9 -27.5222 2.00000 10 -27.5152 2.00000 11 -27.1033 2.00000 12 -27.0954 2.00000 13 -25.5707 2.00000 14 -25.5644 2.00000 15 -25.4556 2.00000 16 -25.4500 2.00000 17 -25.0029 2.00000 18 -25.0009 2.00000 19 -24.7983 2.00000 20 -24.7954 2.00000 21 -24.7617 2.00000 22 -24.7599 2.00000 23 -24.5160 2.00000 24 -24.5143 2.00000 25 -24.2587 2.00000 26 -24.1131 2.00000 27 -23.7504 2.00000 28 -23.7202 2.00000 29 -23.7043 2.00000 30 -23.6886 2.00000 31 -23.4117 2.00000 32 -23.3604 2.00000 33 -23.3483 2.00000 34 -23.3211 2.00000 35 -23.3159 2.00000 36 -23.2562 2.00000 37 -23.2088 2.00000 38 -23.1939 2.00000 39 -23.0927 2.00000 40 -23.0870 2.00000 41 -23.0199 2.00000 42 -22.9616 2.00000 43 -22.9100 2.00000 44 -22.8950 2.00000 45 -22.8469 2.00000 46 -22.7723 2.00000 47 -22.7705 2.00000 48 -22.7519 2.00000 49 -22.7512 2.00000 50 -22.4021 2.00000 51 -21.4902 2.00000 52 -21.4811 2.00000 53 -21.4091 2.00000 54 -21.4072 2.00000 55 -21.3683 2.00000 56 -21.3488 2.00000 57 -21.3390 2.00000 58 -21.3176 2.00000 59 -21.2778 2.00000 60 -21.2671 2.00000 61 -21.2451 2.00000 62 -21.2300 2.00000 63 -17.9982 2.00000 64 -17.8943 2.00000 65 -17.8254 2.00000 66 -17.7666 2.00000 67 -17.7565 2.00000 68 -17.6831 2.00000 69 -17.6633 2.00000 70 -17.3033 2.00000 71 -17.2277 2.00000 72 -17.1454 2.00000 73 -17.1349 2.00000 74 -16.8274 2.00000 75 -16.7815 2.00000 76 -16.7618 2.00000 77 -16.7347 2.00000 78 -16.7207 2.00000 79 -16.7137 2.00000 80 -16.6471 2.00000 81 -16.6460 2.00000 82 -16.5581 2.00000 83 -16.1688 2.00000 84 -16.1597 2.00000 85 -16.0723 2.00000 86 -16.0684 2.00000 87 -16.0344 2.00000 88 -16.0148 2.00000 89 -15.8963 2.00000 90 -15.8799 2.00000 91 -15.8576 2.00000 92 -15.8481 2.00000 93 -15.8391 2.00000 94 -15.8331 2.00000 95 -13.4339 2.00000 96 -13.2766 2.00000 97 -13.1967 2.00000 98 -13.1254 2.00000 99 -13.0581 2.00000 100 -12.9089 2.00000 101 -12.6544 2.00000 102 -12.5609 2.00000 103 -12.4105 2.00000 104 -12.3632 2.00000 105 -12.2458 2.00000 106 -12.2283 2.00000 107 -12.1887 2.00000 108 -12.0464 2.00000 109 -11.8730 2.00000 110 -11.8694 2.00000 111 -11.7558 2.00000 112 -11.6649 2.00000 113 -11.6290 2.00000 114 -11.5342 2.00000 115 -11.5313 2.00000 116 -11.3503 2.00000 117 -11.3306 2.00000 118 -11.1869 2.00000 119 -11.1081 2.00000 120 -11.0692 2.00000 121 -10.9377 2.00000 122 -10.9041 2.00000 123 -10.8954 2.00000 124 -10.8503 2.00000 125 -10.8031 2.00000 126 -10.8000 2.00000 127 -10.7459 2.00000 128 -10.6612 2.00000 129 -10.5819 2.00000 130 -10.5730 2.00000 131 -10.4489 2.00000 132 -10.4258 2.00000 133 -10.3834 2.00000 134 -10.1747 2.00000 135 -10.1649 2.00000 136 -10.0927 2.00000 137 -10.0879 2.00000 138 -10.0541 2.00000 139 -9.9721 2.00000 140 -9.9262 2.00000 141 -9.7155 2.00000 142 -9.6808 2.00000 143 -9.5519 2.00000 144 -9.4265 2.00000 145 -9.4144 2.00000 146 -9.3560 2.00000 147 -9.3176 2.00000 148 -9.2757 2.00000 149 -9.1360 2.00000 150 -9.0442 2.00000 151 -8.9789 2.00000 152 -8.9518 2.00000 153 -8.8921 2.00000 154 -8.6790 2.00000 155 -8.4500 2.00000 156 -8.4044 2.00000 157 -8.3753 2.00000 158 -8.2970 2.00000 159 -8.2194 2.00000 160 -8.1658 2.00000 161 -7.9928 2.00000 162 -7.9859 2.00000 163 -7.9604 2.00000 164 -7.9546 2.00000 165 -7.9209 2.00000 166 -7.8462 2.00000 167 -7.7746 2.00000 168 -7.7691 2.00000 169 -7.7388 2.00000 170 -7.6470 2.00000 171 -7.6377 2.00000 172 -7.5756 2.00000 173 -7.5026 2.00000 174 -7.4908 2.00000 175 -7.4789 2.00000 176 -7.4190 2.00000 177 -7.4015 2.00000 178 -7.2904 2.00000 179 -7.2386 2.00000 180 -7.2154 2.00000 181 -7.1794 2.00000 182 -7.1626 2.00000 183 -7.1252 2.00000 184 -7.0828 2.00000 185 -7.0645 2.00000 186 -7.0518 2.00000 187 -7.0273 2.00000 188 -6.9415 2.00000 189 -6.9402 2.00000 190 -6.9025 2.00000 191 -6.8985 2.00000 192 -6.8227 2.00000 193 -6.8203 2.00000 194 -6.7248 2.00000 195 -6.7236 2.00000 196 -6.6978 2.00000 197 -6.6693 2.00000 198 -6.5382 2.00000 199 -6.4546 2.00000 200 -6.4023 2.00000 201 -6.3511 2.00000 202 -6.3079 2.00000 203 -6.2760 2.00000 204 -6.2245 2.00000 205 -6.1912 2.00000 206 -6.1495 2.00000 207 -6.1140 2.00000 208 -6.0823 2.00000 209 -6.0498 2.00000 210 -6.0481 2.00000 211 -6.0302 2.00000 212 -6.0300 2.00000 213 -6.0221 2.00000 214 -6.0003 2.00000 215 -5.9960 2.00000 216 -5.9903 2.00000 217 -5.9788 2.00000 218 -5.9515 2.00000 219 -5.9287 2.00000 220 -5.9135 2.00000 221 -5.8724 2.00000 222 -5.8671 2.00000 223 -5.8520 2.00000 224 -5.8049 2.00000 225 -5.7924 2.00000 226 -5.7782 2.00000 227 -5.7597 2.00000 228 -5.7460 2.00000 229 -5.7147 2.00000 230 -5.6946 2.00000 231 -5.6809 2.00000 232 -5.6324 2.00000 233 -5.6087 2.00000 234 -5.5097 2.00000 235 -5.4888 2.00000 236 -5.4622 2.00000 237 -5.3972 2.00000 238 -5.3427 2.00000 239 -5.2863 2.00000 240 -5.2788 2.00000 241 -5.1933 2.00000 242 -5.1849 2.00000 243 -5.1736 2.00000 244 -5.1651 2.00000 245 -5.1576 2.00000 246 -5.1206 2.00000 247 -5.1188 2.00000 248 -5.1002 2.00000 249 -5.0864 2.00000 250 -5.0560 2.00000 251 -5.0448 2.00000 252 -5.0236 2.00000 253 -5.0168 2.00000 254 -4.9704 2.00000 255 -4.9199 2.00000 256 -4.9156 2.00000 257 -4.8820 2.00000 258 -4.8791 2.00000 259 -4.8253 2.00000 260 -4.8010 2.00000 261 -4.7775 2.00000 262 -4.7547 2.00000 263 -4.7328 2.00000 264 -4.7000 2.00000 265 -4.6883 2.00000 266 -4.5703 2.00000 267 -4.4659 2.00000 268 -4.3460 2.00000 269 -3.8489 2.00000 270 -3.6844 2.00000 271 -3.6594 2.00000 272 -3.5202 2.00000 273 -3.1460 2.00000 274 -3.0938 2.00000 275 -3.0847 2.00000 276 -3.0658 2.00000 277 -3.0111 2.00000 278 -2.9431 2.00000 279 -2.9402 2.00000 280 -2.9202 2.00000 281 -0.0703 0.00000 282 -0.0379 0.00000 283 0.5460 0.00000 284 0.7188 0.00000 285 0.7509 0.00000 286 0.9050 0.00000 287 0.9316 0.00000 288 1.2198 0.00000 289 1.6106 0.00000 290 1.7080 0.00000 291 1.7249 0.00000 292 1.7693 0.00000 293 1.8664 0.00000 294 1.8909 0.00000 295 1.9787 0.00000 296 2.0766 0.00000 297 2.1166 0.00000 298 2.1477 0.00000 299 2.2243 0.00000 300 2.3514 0.00000 301 2.3751 0.00000 302 2.4225 0.00000 303 2.5135 0.00000 304 2.5508 0.00000 305 2.5918 0.00000 306 2.6366 0.00000 307 2.6904 0.00000 308 2.6931 0.00000 309 2.7728 0.00000 310 2.7969 0.00000 311 2.8340 0.00000 312 2.8958 0.00000 313 2.9159 0.00000 314 2.9997 0.00000 315 3.0346 0.00000 316 3.0836 0.00000 317 3.1689 0.00000 318 3.1733 0.00000 319 3.2190 0.00000 320 3.2316 0.00000 321 3.2375 0.00000 322 3.2654 0.00000 323 3.2757 0.00000 324 3.3622 0.00000 325 3.3932 0.00000 326 3.4245 0.00000 327 3.4536 0.00000 328 3.4727 0.00000 329 3.5310 0.00000 330 3.5880 0.00000 331 3.6069 0.00000 332 3.6473 0.00000 333 3.6689 0.00000 334 3.7275 0.00000 335 3.7513 0.00000 336 3.7552 0.00000 337 3.7728 0.00000 338 3.8036 0.00000 339 3.8053 0.00000 340 3.8140 0.00000 341 3.8666 0.00000 342 3.8954 0.00000 343 3.9134 0.00000 344 3.9284 0.00000 345 3.9693 0.00000 346 4.0475 0.00000 347 4.0526 0.00000 348 4.0870 0.00000 349 4.1111 0.00000 350 4.1153 0.00000 351 4.1601 0.00000 352 4.1703 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.092 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.092 -1.337 0.000 0.003 -0.002 0.000 0.003 -0.002 0.000 0.000 -18.259 -0.000 -0.000 -17.960 -0.000 -0.000 0.001 0.003 -0.000 -18.264 0.007 -0.000 -17.965 0.007 -0.001 -0.002 -0.000 0.007 -18.256 -0.000 0.007 -17.957 0.000 0.000 -17.960 -0.000 -0.000 -17.658 -0.000 -0.000 0.001 0.003 -0.000 -17.965 0.007 -0.000 -17.663 0.007 -0.001 -0.002 -0.000 0.007 -17.957 -0.000 0.007 -17.656 -0.000 -0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.000 -0.000 0.002 0.000 0.000 0.002 0.000 0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.006 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.022 0.000 -0.048 0.022 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.196 0.000 -0.225 0.091 0.000 0.191 -0.076 0.000 0.000 -0.008 0.008 0.001 0.000 0.000 3.154 0.000 0.000 -1.142 0.000 0.000 0.057 -0.039 0.000 0.000 0.000 0.047 -0.225 0.000 2.615 0.366 0.000 -0.668 -0.294 0.000 0.000 -0.039 0.006 0.008 -0.022 0.091 0.000 0.366 3.163 0.000 -0.294 -1.132 0.000 0.000 -0.015 -0.025 -0.026 0.000 0.000 -1.142 0.000 0.000 1.140 0.000 0.000 -0.049 0.032 0.000 0.000 0.000 -0.048 0.191 0.000 -0.668 -0.294 0.000 0.729 0.225 0.000 0.000 0.031 -0.004 -0.007 0.022 -0.076 0.000 -0.294 -1.132 0.000 0.225 1.112 0.000 0.000 0.012 0.020 0.025 0.000 0.000 0.057 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.039 0.000 0.000 0.032 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.039 -0.015 0.000 0.031 0.012 0.000 0.000 0.005 -0.001 -0.001 -0.004 0.008 0.000 0.006 -0.025 0.000 -0.004 0.020 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.008 -0.026 0.000 -0.007 0.025 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130497 Edisp (eV): -9.52977 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127448.80764126746.67438************ 0.00000 0.00000 710.11123 Hartree136450.28072136439.77679************ -0.00000 -0.00000 441.04698 E(xc) -2505.60017 -2509.45537 -2506.62153 0.00000 0.00000 2.13328 Local ************************254773.18111 -0.00000 -0.00000 -1101.96428 n-local -683.10347 -691.95113 -680.76653 0.00000 0.00000 -2.77306 augment 154.33441 170.08743 156.04354 0.00000 -0.00000 -2.60523 Kinetic 10154.41166 10374.96279 10179.80975 -0.00000 -0.00000 -46.25757 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.70435 -11.20378 -8.36291 0.00000 -0.00000 0.42147 ------------------------------------------------------------------------------------- Total -5.29195 -5.82735 -3.35408 0.00000 0.00000 0.11280 in kB -2.19991 -2.42249 -1.39432 0.00000 0.00000 0.04689 external pressure = -2.01 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.604E+02 0.365E-11 0.133E+04 0.599E+02 -.969E-13 -.133E+04 0.595E+00 0.000E+00 -.136E+01 0.199E-02 0.690E-12 -.579E-02 -.506E+02 0.211E-11 0.873E+03 0.500E+02 -.140E-12 -.869E+03 0.511E+00 0.000E+00 -.318E+01 0.766E-03 0.100E-11 -.381E-02 0.869E+02 -.649E+02 0.670E+03 -.871E+02 0.644E+02 -.668E+03 0.128E+00 0.397E+00 -.242E+01 0.836E-03 0.251E-02 -.217E-02 0.869E+02 0.649E+02 0.670E+03 -.871E+02 -.644E+02 -.668E+03 0.128E+00 -.397E+00 -.242E+01 0.836E-03 -.251E-02 -.217E-02 -.837E+02 0.188E-11 0.773E+03 0.833E+02 0.295E-12 -.772E+03 0.337E+00 0.000E+00 -.606E+00 -.139E-02 -.912E-12 -.258E-02 -.604E+02 0.319E-11 0.135E+04 0.591E+02 0.172E-12 -.134E+04 0.131E+01 0.000E+00 -.253E+01 -.713E-03 0.532E-12 0.376E-04 -.640E+01 -.451E+02 0.135E+04 0.754E+01 0.455E+02 -.135E+04 -.104E+01 -.435E+00 -.306E+01 -.147E-02 -.386E-02 -.259E-02 -.640E+01 0.451E+02 0.135E+04 0.754E+01 -.455E+02 -.135E+04 -.104E+01 0.435E+00 -.306E+01 -.147E-02 0.386E-02 -.259E-02 -.476E+01 0.213E+02 0.230E+03 0.448E+01 -.206E+02 -.229E+03 0.281E+00 -.650E+00 -.107E+01 -.992E-04 0.465E-03 -.541E-03 -.476E+01 -.213E+02 0.230E+03 0.448E+01 0.206E+02 -.229E+03 0.281E+00 0.650E+00 -.107E+01 -.992E-04 -.465E-03 -.541E-03 -.137E+02 0.639E+01 -.130E+03 0.136E+02 -.579E+01 0.132E+03 0.432E-01 -.604E+00 -.194E+01 -.523E-03 0.153E-03 -.298E-03 -.137E+02 -.639E+01 -.130E+03 0.136E+02 0.579E+01 0.132E+03 0.432E-01 0.604E+00 -.194E+01 -.523E-03 -.153E-03 -.298E-03 0.111E+02 -.223E-12 -.152E+03 -.115E+02 0.169E-13 0.154E+03 0.295E+00 0.000E+00 -.157E+01 0.396E-03 0.128E-12 -.364E-03 0.523E+01 -.534E-12 -.136E+03 -.491E+01 -.242E-13 0.137E+03 -.332E+00 0.000E+00 -.123E+01 0.175E-04 0.343E-12 0.481E-03 -.576E+00 0.192E+02 -.151E+03 0.302E+00 -.191E+02 0.153E+03 0.247E+00 -.119E+00 -.190E+01 0.140E-03 0.929E-04 -.175E-03 -.576E+00 -.192E+02 -.151E+03 0.302E+00 0.191E+02 0.153E+03 0.247E+00 0.119E+00 -.190E+01 0.140E-03 -.929E-04 -.175E-03 0.616E+01 0.271E+02 0.782E+02 -.637E+01 -.292E+02 -.742E+02 0.219E+00 0.204E+01 -.411E+01 0.212E-02 -.955E-03 -.117E-02 0.616E+01 -.271E+02 0.782E+02 -.637E+01 0.292E+02 -.742E+02 0.219E+00 -.204E+01 -.411E+01 0.212E-02 0.955E-03 -.117E-02 -.218E+01 0.128E+02 0.109E+03 0.358E+01 -.134E+02 -.108E+03 -.135E+01 0.604E+00 -.554E+00 -.117E-02 0.202E-02 -.249E-02 -.218E+01 -.128E+02 0.109E+03 0.358E+01 0.134E+02 -.108E+03 -.135E+01 -.604E+00 -.554E+00 -.117E-02 -.202E-02 -.249E-02 0.220E+02 0.430E+02 -.858E+03 -.204E+02 -.436E+02 0.865E+03 -.166E+01 0.545E+00 -.692E+01 0.251E-02 0.295E-03 0.531E-03 0.220E+02 -.430E+02 -.858E+03 -.204E+02 0.436E+02 0.865E+03 -.166E+01 -.545E+00 -.692E+01 0.251E-02 -.295E-03 0.531E-03 -.794E+01 0.162E+02 -.845E+03 0.873E+01 -.148E+02 0.853E+03 -.814E+00 -.138E+01 -.775E+01 0.567E-04 -.285E-03 -.169E-02 -.794E+01 -.162E+02 -.845E+03 0.873E+01 0.148E+02 0.853E+03 -.814E+00 0.138E+01 -.775E+01 0.567E-04 0.285E-03 -.169E-02 0.121E+02 0.340E-11 0.865E+03 -.119E+02 0.217E-11 -.866E+03 -.169E+00 0.000E+00 0.115E+00 -.111E-02 0.410E-12 -.387E-02 -.648E+02 0.511E-11 0.287E+03 0.649E+02 -.461E-13 -.286E+03 -.148E+00 0.000E+00 -.775E+00 0.336E-02 0.483E-12 -.642E-03 -.487E+02 -.546E+02 0.622E+03 0.491E+02 0.548E+02 -.621E+03 -.329E+00 -.235E+00 -.685E+00 -.123E-02 0.886E-03 -.146E-02 -.487E+02 0.546E+02 0.622E+03 0.491E+02 -.548E+02 -.621E+03 -.329E+00 0.235E+00 -.685E+00 -.123E-02 -.886E-03 -.146E-02 0.133E+02 -.356E-12 0.100E+04 -.128E+02 0.149E-12 -.100E+04 -.626E+00 0.000E+00 0.585E+00 0.397E-03 -.609E-13 0.234E-03 0.279E+02 -.340E-11 0.110E+04 -.284E+02 0.181E-12 -.110E+04 0.552E+00 0.000E+00 0.621E+00 -.115E-02 -.825E-12 0.616E-03 0.483E+02 -.331E+02 0.110E+04 -.489E+02 0.335E+02 -.110E+04 0.516E+00 -.412E+00 0.104E+01 0.610E-03 -.428E-03 -.241E-02 0.483E+02 0.331E+02 0.110E+04 -.489E+02 -.335E+02 -.110E+04 0.516E+00 0.412E+00 0.104E+01 0.610E-03 0.428E-03 -.241E-02 -.144E+03 -.138E+03 -.143E+03 0.170E+03 0.167E+03 0.161E+03 -.261E+02 -.285E+02 -.183E+02 -.125E-03 0.653E-03 -.166E-02 -.144E+03 0.138E+03 -.143E+03 0.170E+03 -.167E+03 0.161E+03 -.261E+02 0.285E+02 -.183E+02 -.125E-03 -.653E-03 -.166E-02 -.128E+03 0.246E+03 -.298E+02 0.155E+03 -.282E+03 0.356E+02 -.271E+02 0.359E+02 -.583E+01 0.195E-03 0.170E-03 -.130E-02 -.128E+03 -.246E+03 -.298E+02 0.155E+03 0.282E+03 0.356E+02 -.271E+02 -.359E+02 -.583E+01 0.195E-03 -.170E-03 -.130E-02 0.235E+03 0.643E+02 -.130E+03 -.277E+03 -.710E+02 0.146E+03 0.425E+02 0.668E+01 -.159E+02 0.631E-03 -.145E-03 -.194E-02 0.235E+03 -.643E+02 -.130E+03 -.277E+03 0.710E+02 0.146E+03 0.425E+02 -.668E+01 -.159E+02 0.631E-03 0.145E-03 -.194E-02 -.886E+02 -.200E+03 -.857E+02 0.103E+03 0.238E+03 0.973E+02 -.140E+02 -.381E+02 -.117E+02 0.565E-03 -.341E-03 -.230E-02 -.886E+02 0.200E+03 -.857E+02 0.103E+03 -.238E+03 0.973E+02 -.140E+02 0.381E+02 -.117E+02 0.565E-03 0.341E-03 -.230E-02 -.576E+02 0.216E+03 -.607E+02 0.649E+02 -.256E+03 0.721E+02 -.731E+01 0.401E+02 -.114E+02 -.666E-03 0.244E-02 -.227E-03 -.576E+02 -.216E+03 -.607E+02 0.649E+02 0.256E+03 0.721E+02 -.731E+01 -.401E+02 -.114E+02 -.666E-03 -.244E-02 -.227E-03 0.200E+03 -.372E+02 0.113E+02 -.238E+03 0.494E+02 -.425E+01 0.373E+02 -.122E+02 -.711E+01 -.327E-03 0.113E-02 -.136E-02 0.200E+03 0.372E+02 0.113E+02 -.238E+03 -.494E+02 -.425E+01 0.373E+02 0.122E+02 -.711E+01 -.327E-03 -.113E-02 -.136E-02 0.164E+02 -.189E+02 0.611E+03 -.217E+02 0.293E+02 -.644E+03 0.530E+01 -.104E+02 0.329E+02 0.360E-03 -.598E-05 -.102E-02 0.164E+02 0.189E+02 0.611E+03 -.217E+02 -.293E+02 -.644E+03 0.530E+01 0.104E+02 0.329E+02 0.360E-03 0.598E-05 -.102E-02 -.689E+02 0.175E+02 0.654E+03 0.769E+02 -.164E+02 -.695E+03 -.803E+01 -.108E+01 0.412E+02 -.311E-03 0.247E-02 0.151E-03 -.689E+02 -.175E+02 0.654E+03 0.769E+02 0.164E+02 -.695E+03 -.803E+01 0.108E+01 0.412E+02 -.311E-03 -.247E-02 0.151E-03 0.129E+03 -.992E-12 -.168E+03 -.932E+02 -.763E-13 0.184E+03 -.363E+02 0.000E+00 -.157E+02 -.424E-02 0.705E-12 0.411E-02 -.374E+02 0.437E+02 0.629E+03 0.600E+02 -.266E+02 -.635E+03 -.226E+02 -.171E+02 0.605E+01 0.113E-02 0.166E-02 -.241E-02 -.374E+02 -.437E+02 0.629E+03 0.600E+02 0.266E+02 -.635E+03 -.226E+02 0.171E+02 0.605E+01 0.113E-02 -.166E-02 -.241E-02 -.188E+03 -.112E+03 -.223E+03 0.211E+03 0.110E+03 0.260E+03 -.224E+02 0.225E+01 -.367E+02 -.168E-02 0.529E-03 -.739E-03 -.188E+03 0.112E+03 -.223E+03 0.211E+03 -.110E+03 0.260E+03 -.224E+02 -.225E+01 -.367E+02 -.168E-02 -.529E-03 -.739E-03 -.204E+02 0.156E+03 -.306E+03 -.832E+01 -.148E+03 0.331E+03 0.287E+02 -.751E+01 -.254E+02 0.516E-02 0.356E-03 0.253E-02 -.204E+02 -.156E+03 -.306E+03 -.832E+01 0.148E+03 0.331E+03 0.287E+02 0.751E+01 -.254E+02 0.516E-02 -.356E-03 0.253E-02 0.488E+02 0.673E+02 0.540E+03 -.588E+02 -.425E+02 -.556E+03 0.996E+01 -.248E+02 0.159E+02 -.110E-02 0.191E-02 -.780E-03 0.488E+02 -.673E+02 0.540E+03 -.588E+02 0.425E+02 -.556E+03 0.996E+01 0.248E+02 0.159E+02 -.110E-02 -.191E-02 -.780E-03 0.725E+02 -.249E+03 -.644E+03 -.827E+02 0.284E+03 0.633E+03 0.102E+02 -.344E+02 0.119E+02 -.148E-02 0.751E-04 -.139E-02 0.725E+02 0.249E+03 -.644E+03 -.827E+02 -.284E+03 0.633E+03 0.102E+02 0.344E+02 0.119E+02 -.148E-02 -.751E-04 -.139E-02 0.133E+03 0.287E+03 -.749E+03 -.149E+03 -.321E+03 0.743E+03 0.161E+02 0.336E+02 0.610E+01 0.138E-02 -.670E-03 -.419E-03 0.133E+03 -.287E+03 -.749E+03 -.149E+03 0.321E+03 0.743E+03 0.161E+02 -.336E+02 0.610E+01 0.138E-02 0.670E-03 -.419E-03 -.262E+03 0.218E+02 -.654E+03 0.298E+03 -.168E+02 0.641E+03 -.362E+02 -.500E+01 0.134E+02 0.729E-03 -.364E-03 -.257E-03 -.262E+03 -.218E+02 -.654E+03 0.298E+03 0.168E+02 0.641E+03 -.362E+02 0.500E+01 0.134E+02 0.729E-03 0.364E-03 -.257E-03 0.185E+03 -.196E+03 -.722E+03 -.206E+03 0.224E+03 0.714E+03 0.209E+02 -.278E+02 0.819E+01 0.179E-02 -.273E-03 0.177E-03 0.185E+03 0.196E+03 -.722E+03 -.206E+03 -.224E+03 0.714E+03 0.209E+02 0.278E+02 0.819E+01 0.179E-02 0.273E-03 0.177E-03 0.132E+03 0.221E+03 -.660E+03 -.149E+03 -.247E+03 0.649E+03 0.169E+02 0.265E+02 0.109E+02 -.152E-02 -.439E-03 -.123E-03 0.132E+03 -.221E+03 -.660E+03 -.149E+03 0.247E+03 0.649E+03 0.169E+02 -.265E+02 0.109E+02 -.152E-02 0.439E-03 -.123E-03 -.280E+03 0.552E+02 -.749E+03 0.320E+03 -.626E+02 0.744E+03 -.401E+02 0.740E+01 0.494E+01 0.681E-03 -.466E-03 -.760E-03 -.280E+03 -.552E+02 -.749E+03 0.320E+03 0.626E+02 0.744E+03 -.401E+02 -.740E+01 0.494E+01 0.681E-03 0.466E-03 -.760E-03 0.691E+00 0.486E+02 -.125E+04 0.379E+01 -.474E+02 0.131E+04 -.448E+01 -.118E+01 -.531E+02 0.994E-03 0.407E-03 -.168E-03 0.691E+00 -.486E+02 -.125E+04 0.379E+01 0.474E+02 0.131E+04 -.448E+01 0.118E+01 -.531E+02 0.994E-03 -.407E-03 -.168E-03 0.339E+02 0.194E+02 -.125E+04 -.414E+02 -.201E+02 0.130E+04 0.749E+01 0.682E+00 -.536E+02 -.164E-02 -.631E-03 0.772E-03 0.339E+02 -.194E+02 -.125E+04 -.414E+02 0.201E+02 0.130E+04 0.749E+01 -.682E+00 -.536E+02 -.164E-02 0.631E-03 0.772E-03 -.127E+03 0.144E-11 -.593E+03 0.962E+02 -.505E-13 0.574E+03 0.314E+02 0.000E+00 0.182E+02 0.197E-02 0.146E-11 -.535E-02 0.138E+03 0.217E-11 -.260E+03 -.103E+03 0.644E-13 0.268E+03 -.356E+02 0.000E+00 -.859E+01 0.224E-03 0.156E-12 -.214E-02 -.145E+03 -.167E-11 -.571E+03 0.115E+03 0.302E-13 0.560E+03 0.306E+02 0.000E+00 0.105E+02 -.143E-02 0.260E-12 0.866E-03 -.155E+01 -.649E+02 0.901E+03 -.662E+01 0.973E+02 -.907E+03 0.817E+01 -.324E+02 0.575E+01 -.120E-02 -.762E-03 -.776E-03 -.155E+01 0.649E+02 0.901E+03 -.662E+01 -.973E+02 -.907E+03 0.817E+01 0.324E+02 0.575E+01 -.120E-02 0.762E-03 -.776E-03 0.123E+03 -.128E+03 -.569E+03 -.122E+03 0.127E+03 0.531E+03 -.984E+00 0.125E+01 0.383E+02 0.217E-03 -.747E-03 -.227E-02 0.123E+03 0.128E+03 -.569E+03 -.122E+03 -.127E+03 0.531E+03 -.984E+00 -.125E+01 0.383E+02 0.217E-03 0.747E-03 -.227E-02 0.101E+03 0.167E+03 -.543E+03 -.109E+03 -.168E+03 0.507E+03 0.778E+01 0.129E+01 0.355E+02 -.715E-03 0.275E-03 0.522E-03 0.101E+03 -.167E+03 -.543E+03 -.109E+03 0.168E+03 0.507E+03 0.778E+01 -.129E+01 0.355E+02 -.715E-03 -.275E-03 0.522E-03 0.145E+02 0.536E+01 0.863E+03 0.662E+01 0.431E+01 -.840E+03 -.211E+02 -.965E+01 -.238E+02 0.354E-03 -.260E-03 0.226E-04 0.145E+02 -.536E+01 0.863E+03 0.662E+01 -.431E+01 -.840E+03 -.211E+02 0.965E+01 -.238E+02 0.354E-03 0.260E-03 0.226E-04 0.616E+02 0.149E-11 0.275E+03 -.387E+02 0.145E-12 -.243E+03 -.229E+02 0.000E+00 -.322E+02 -.128E-02 0.773E-12 -.110E-02 -.134E+03 0.110E-11 -.946E+03 0.138E+03 0.144E-13 0.907E+03 -.415E+01 0.000E+00 0.397E+02 -.139E-01 -.223E-12 -.909E-03 0.413E+02 0.436E-12 0.878E+02 -.431E+02 0.285E-13 -.962E+02 0.179E+01 0.000E+00 0.831E+01 -.408E-03 0.886E-13 -.254E-03 0.901E+02 -.743E-13 -.914E+02 -.973E+02 -.142E-13 0.960E+02 0.712E+01 0.000E+00 -.461E+01 -.216E-03 0.436E-13 0.269E-03 0.540E+02 0.936E+01 0.149E+03 -.599E+02 -.952E+01 -.153E+03 0.584E+01 0.121E+00 0.375E+01 0.213E-03 0.468E-03 -.127E-03 0.540E+02 -.936E+01 0.149E+03 -.599E+02 0.952E+01 -.153E+03 0.584E+01 -.121E+00 0.375E+01 0.213E-03 -.468E-03 -.127E-03 -.918E+00 0.527E+02 0.304E+02 0.706E+00 -.580E+02 -.251E+02 0.190E+00 0.522E+01 -.522E+01 0.165E-03 0.392E-03 -.107E-03 -.918E+00 -.527E+02 0.304E+02 0.706E+00 0.580E+02 -.251E+02 0.190E+00 -.522E+01 -.522E+01 0.165E-03 -.392E-03 -.107E-03 -.423E+02 -.682E+01 0.730E+02 0.451E+02 0.519E+01 -.807E+02 -.278E+01 0.168E+01 0.756E+01 -.156E-03 0.908E-04 -.191E-03 -.423E+02 0.682E+01 0.730E+02 0.451E+02 -.519E+01 -.807E+02 -.278E+01 -.168E+01 0.756E+01 -.156E-03 -.908E-04 -.191E-03 0.202E+02 -.441E+02 -.183E+02 -.273E+02 0.475E+02 0.177E+02 0.707E+01 -.334E+01 0.533E+00 -.291E-04 -.213E-03 -.243E-03 0.202E+02 0.441E+02 -.183E+02 -.273E+02 -.475E+02 0.177E+02 0.707E+01 0.334E+01 0.533E+00 -.291E-04 0.213E-03 -.243E-03 -.640E+02 0.267E+02 -.668E+02 0.718E+02 -.257E+02 0.686E+02 -.781E+01 -.106E+01 -.185E+01 0.498E-03 0.197E-03 -.406E-04 -.640E+02 -.267E+02 -.668E+02 0.718E+02 0.257E+02 0.686E+02 -.781E+01 0.106E+01 -.185E+01 0.498E-03 -.197E-03 -.406E-04 -.470E+01 0.513E+02 0.529E+02 0.399E+01 -.551E+02 -.602E+02 0.744E+00 0.381E+01 0.732E+01 0.149E-03 -.338E-04 -.500E-03 -.470E+01 -.513E+02 0.529E+02 0.399E+01 0.551E+02 -.602E+02 0.744E+00 -.381E+01 0.732E+01 0.149E-03 0.338E-04 -.500E-03 0.889E+01 0.885E+02 0.978E+02 -.897E+01 -.965E+02 -.991E+02 0.106E+00 0.787E+01 0.134E+01 -.237E-03 0.271E-03 -.170E-03 0.889E+01 -.885E+02 0.978E+02 -.897E+01 0.965E+02 -.991E+02 0.106E+00 -.787E+01 0.134E+01 -.237E-03 -.271E-03 -.170E-03 -.150E+02 0.282E+01 0.138E+02 0.185E+02 -.163E+01 -.774E+01 -.349E+01 -.121E+01 -.600E+01 -.171E-03 0.290E-03 -.545E-04 -.150E+02 -.282E+01 0.138E+02 0.185E+02 0.163E+01 -.774E+01 -.349E+01 0.121E+01 -.600E+01 -.171E-03 -.290E-03 -.545E-04 -.355E+02 0.708E-13 -.218E+03 0.363E+02 -.560E-14 0.227E+03 -.821E+00 0.000E+00 -.847E+01 0.364E-04 0.227E-12 -.135E-03 -.939E+02 0.289E-12 -.557E+02 0.102E+03 -.103E-13 0.521E+02 -.777E+01 0.000E+00 0.357E+01 -.545E-03 0.171E-12 0.417E-03 0.439E+02 0.779E-13 0.530E+02 -.467E+02 0.196E-13 -.606E+02 0.274E+01 0.000E+00 0.763E+01 -.188E-04 0.188E-13 -.843E-03 -.397E+02 -.254E-12 -.180E+03 0.406E+02 0.871E-14 0.187E+03 -.938E+00 0.000E+00 -.698E+01 -.309E-03 0.102E-13 -.158E-04 0.934E+02 0.173E-12 -.115E+03 -.100E+03 0.119E-13 0.120E+03 0.667E+01 0.000E+00 -.521E+01 -.167E-03 -.745E-14 -.980E-04 -.105E+03 -.196E-12 -.536E+02 0.113E+03 0.691E-14 0.500E+02 -.767E+01 0.000E+00 0.368E+01 -.891E-04 0.205E-13 -.290E-03 -.506E+02 0.220E+02 0.965E+02 0.557E+02 -.243E+02 -.927E+02 -.509E+01 0.235E+01 -.381E+01 -.198E-03 -.879E-04 -.241E-03 -.506E+02 -.220E+02 0.965E+02 0.557E+02 0.243E+02 -.927E+02 -.509E+01 -.235E+01 -.381E+01 -.198E-03 0.879E-04 -.241E-03 0.199E+02 0.491E+02 0.193E+03 -.220E+02 -.553E+02 -.197E+03 0.210E+01 0.612E+01 0.398E+01 -.901E-04 0.220E-04 -.296E-04 0.199E+02 -.491E+02 0.193E+03 -.220E+02 0.553E+02 -.197E+03 0.210E+01 -.612E+01 0.398E+01 -.901E-04 -.220E-04 -.296E-04 0.631E+02 -.194E+02 -.165E+03 -.699E+02 0.176E+02 0.169E+03 0.670E+01 0.182E+01 -.436E+01 0.110E-03 0.592E-04 -.249E-03 0.631E+02 0.194E+02 -.165E+03 -.699E+02 -.176E+02 0.169E+03 0.670E+01 -.182E+01 -.436E+01 0.110E-03 -.592E-04 -.249E-03 -.932E+01 -.464E+02 -.162E+03 0.150E+02 0.498E+02 0.166E+03 -.572E+01 -.341E+01 -.388E+01 -.398E-04 -.646E-04 -.252E-03 -.932E+01 0.464E+02 -.162E+03 0.150E+02 -.498E+02 0.166E+03 -.572E+01 0.341E+01 -.388E+01 -.398E-04 0.646E-04 -.252E-03 0.439E+02 0.153E+02 -.190E+03 -.485E+02 -.127E+02 0.196E+03 0.450E+01 -.269E+01 -.629E+01 -.162E-03 0.815E-05 -.988E-04 0.439E+02 -.153E+02 -.190E+03 -.485E+02 0.127E+02 0.196E+03 0.450E+01 0.269E+01 -.629E+01 -.162E-03 -.815E-05 -.988E-04 -.117E+02 0.500E+02 -.133E+03 0.173E+02 -.531E+02 0.135E+03 -.561E+01 0.317E+01 -.217E+01 -.111E-03 -.179E-03 0.119E-03 -.117E+02 -.500E+02 -.133E+03 0.173E+02 0.531E+02 0.135E+03 -.561E+01 -.317E+01 -.217E+01 -.111E-03 0.179E-03 0.119E-03 0.178E+02 0.694E+02 0.167E+03 -.191E+02 -.770E+02 -.169E+03 0.129E+01 0.756E+01 0.168E+01 0.131E-03 -.172E-04 -.910E-04 0.178E+02 -.694E+02 0.167E+03 -.191E+02 0.770E+02 -.169E+03 0.129E+01 -.756E+01 0.168E+01 0.131E-03 0.172E-04 -.910E-04 0.458E+02 -.371E+02 0.197E+03 -.503E+02 0.420E+02 -.202E+03 0.441E+01 -.490E+01 0.434E+01 0.305E-03 -.424E-03 -.121E-06 0.458E+02 0.371E+02 0.197E+03 -.503E+02 -.420E+02 -.202E+03 0.441E+01 0.490E+01 0.434E+01 0.305E-03 0.424E-03 -.121E-06 -.171E+02 -.138E-12 0.146E+03 0.198E+02 0.191E-13 -.153E+03 -.278E+01 0.000E+00 0.679E+01 0.669E-04 0.107E-12 -.235E-03 0.641E+02 0.411E-12 -.206E+03 -.716E+02 0.144E-15 0.210E+03 0.751E+01 0.000E+00 -.394E+01 0.495E-03 -.359E-13 -.284E-03 0.848E+02 0.301E-12 0.522E+02 -.930E+02 0.248E-13 -.528E+02 0.821E+01 0.000E+00 0.561E+00 0.342E-03 0.136E-12 -.384E-03 -.810E+02 0.345E-12 -.209E+03 0.874E+02 0.261E-14 0.215E+03 -.636E+01 0.000E+00 -.562E+01 0.201E-03 -.224E-13 0.321E-03 ----------------------------------------------------------------------------------------------- 0.675E+02 -.183E-10 0.131E+03 -.611E-12 -.913E-12 -.296E-11 -.675E+02 0.000E+00 -.131E+03 -.552E-02 -.207E-11 -.866E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.94836 8.02780 1.55360 -0.000763 0.000000 -0.006523 4.45539 8.02780 4.08195 0.003498 0.000000 -0.007430 5.58878 13.20114 4.56091 -0.003352 -0.009774 0.007071 5.58878 2.85446 4.56091 -0.003352 0.009774 0.007071 0.02290 0.00000 4.20749 0.003233 0.000000 -0.007232 3.41435 0.00000 1.34333 0.001916 0.000000 0.000025 2.87162 4.95120 2.17960 0.010467 0.002801 0.000241 2.87162 11.10440 2.17960 0.010467 -0.002801 0.000241 8.87856 12.17745 3.26238 -0.012046 -0.001232 0.001252 8.87856 3.87815 3.26238 -0.012046 0.001232 0.001252 1.39810 12.19303 7.97805 -0.008840 -0.008268 -0.004880 1.39810 3.86257 7.97805 -0.008840 0.008268 -0.004880 8.39477 0.00000 8.23563 0.000130 0.000000 -0.013750 3.46187 8.02780 7.97570 -0.001397 0.000000 0.008328 6.16644 11.79987 8.21176 -0.016252 -0.015279 -0.006274 6.16644 4.25573 8.21176 -0.016252 0.015279 -0.006274 8.53163 13.35249 6.15820 0.000741 -0.000654 -0.005126 8.53163 2.70311 6.15820 0.000741 0.000654 -0.005126 3.78691 10.75286 5.94146 0.035386 -0.001374 0.002198 3.78691 5.30274 5.94146 0.035386 0.001374 0.002198 8.52521 13.28285 9.90283 0.009685 0.010201 0.004952 8.52521 2.77275 9.90283 0.009685 -0.010201 0.004952 3.56697 10.76260 9.81485 0.005586 -0.038317 -0.020594 3.56697 5.29300 9.81485 0.005586 0.038317 -0.020594 1.38008 8.02780 2.78108 -0.003041 0.000000 -0.004173 7.55159 8.02780 4.89759 -0.002061 0.000000 0.004140 2.76647 14.11970 3.69254 0.003698 0.001061 0.005575 2.76647 1.93590 3.69254 0.003698 -0.001061 0.005575 6.45509 0.00000 1.99492 -0.012400 0.000000 0.015153 0.41301 0.00000 1.02648 -0.004311 0.000000 0.000270 5.69399 5.71079 1.17261 -0.005885 -0.007141 0.006694 5.69399 10.34481 1.17261 -0.005885 0.007141 0.006694 4.75543 11.65734 6.59723 0.018558 0.019043 0.020523 4.75543 4.39826 6.59723 0.018558 -0.019043 0.020523 9.49593 12.28029 6.44505 0.009222 -0.007641 0.005570 9.49593 3.77531 6.44505 0.009222 0.007641 0.005570 7.19070 13.05163 6.66193 0.002581 -0.003198 0.010748 7.19070 3.00397 6.66193 0.002581 0.003198 0.010748 9.03304 14.67954 6.61341 -0.007659 0.010468 0.000420 9.03304 1.37606 6.61341 -0.007659 -0.010468 0.000420 3.95967 9.35749 6.40132 -0.014921 -0.008385 0.002456 3.95967 6.69811 6.40132 -0.014921 0.008385 0.002456 2.38115 11.22962 6.19313 -0.009109 0.003661 0.002672 2.38115 4.82598 6.19313 -0.009109 -0.003661 0.002672 8.42103 13.48061 4.63084 0.004360 -0.002643 -0.012796 8.42103 2.57499 4.63084 0.004360 0.002643 -0.012796 4.03703 10.78049 4.46254 -0.014579 0.003445 -0.021328 4.03703 5.27511 4.46254 -0.014579 -0.003445 -0.021328 1.49040 8.02780 7.12124 -0.003858 0.000000 0.004570 7.80519 10.48964 3.19621 0.037073 0.041410 0.009974 7.80519 5.56596 3.19621 0.037073 -0.041410 0.009974 2.08918 14.03248 7.10770 0.001010 -0.011113 0.006111 2.08918 2.02312 7.10770 0.001010 0.011113 0.006111 7.30724 10.12707 7.50541 -0.015363 0.015601 0.013982 7.30724 5.92853 7.50541 -0.015363 -0.015601 0.013982 0.80756 10.99476 4.00897 -0.026966 0.006995 -0.030978 0.80756 5.06084 4.00897 -0.026966 -0.006995 -0.030978 2.97345 11.99244 9.15939 -0.000246 0.018861 -0.002055 2.97345 4.06316 9.15939 -0.000246 -0.018861 -0.002055 7.74996 12.06870 9.43415 0.000269 0.012477 -0.012270 7.74996 3.98690 9.43415 0.000269 -0.012477 -0.012270 0.24693 13.24443 9.20825 -0.035482 0.008651 0.011924 0.24693 2.81117 9.20825 -0.035482 -0.008651 0.011924 7.77492 14.50910 9.38187 0.008003 -0.042327 -0.001871 7.77492 1.54650 9.38187 0.008003 0.042327 -0.001871 2.85277 9.56692 9.15084 0.010760 0.026766 0.010368 2.85277 6.48868 9.15084 0.010760 -0.026766 0.010368 5.00320 10.71126 9.42140 -0.003629 -0.005921 0.003710 5.00320 5.34434 9.42140 -0.003629 0.005921 0.003710 8.64551 13.32546 11.33704 0.006761 0.002703 0.003294 8.64551 2.73014 11.33704 0.006761 -0.002703 0.003294 3.36568 10.74408 11.23677 -0.001641 -0.005193 0.016932 3.36568 5.31152 11.23677 -0.001641 0.005193 0.016932 5.35457 8.02780 8.69900 0.019660 0.000000 0.031837 6.51403 0.00000 7.33280 -0.004240 0.000000 -0.004669 0.74436 0.00000 8.82321 -0.008599 0.000000 -0.035854 0.59001 2.95808 2.00774 -0.013162 0.015950 -0.007297 0.59001 13.09752 2.00774 -0.013162 -0.015950 -0.007297 5.28649 13.62834 8.72206 -0.003168 0.013414 0.014456 5.28649 2.42726 8.72206 -0.003168 -0.013414 0.014456 0.42417 10.38938 8.62631 0.005890 0.010110 0.001198 0.42417 5.66622 8.62631 0.005890 -0.010110 0.001198 7.29107 3.11433 2.06644 0.001068 0.011591 0.015021 7.29107 12.94127 2.06644 0.001068 -0.011591 0.015021 5.33899 0.00000 4.81726 -0.016491 0.000000 0.005424 0.94699 0.00000 11.40382 0.012512 0.000000 0.030527 1.26337 8.02780 6.17957 -0.010273 0.000000 -0.006582 0.66024 8.02780 7.62631 -0.007759 0.000000 0.007769 6.95377 10.45513 2.65591 -0.023712 -0.013254 -0.026313 6.95377 5.60047 2.65591 -0.023712 0.013254 -0.026313 7.76329 9.77629 3.89322 0.002433 -0.021067 0.005483 7.76329 6.27931 3.89322 0.002433 0.021067 0.005483 2.39455 13.84184 6.19887 0.002392 0.000003 -0.008293 2.39455 2.21376 6.19887 0.002392 -0.000003 -0.008293 1.19738 14.44959 7.00450 0.000226 0.006816 0.000469 1.19738 1.60601 7.00450 0.000226 -0.006816 0.000469 8.26441 10.24445 7.70356 0.033616 0.005908 0.011304 8.26441 5.81115 7.70356 0.033616 -0.005908 0.011304 7.24282 9.68412 6.63950 0.009660 -0.012796 -0.020587 7.24282 6.37148 6.63950 0.009660 0.012796 -0.020587 0.80040 10.02220 3.85359 0.003677 -0.011852 0.001790 0.80040 6.03340 3.85359 0.003677 0.011852 0.001790 1.31797 11.14597 4.87053 0.019183 0.006278 0.030469 1.31797 4.90963 4.87053 0.019183 -0.006278 0.030469 5.46954 8.02780 9.66404 -0.009579 0.000000 -0.035134 6.24106 8.02780 8.30842 0.003730 0.000000 -0.015038 6.16678 0.00000 6.41595 0.003824 0.000000 0.001760 0.89494 0.00000 9.82000 -0.009877 0.000000 0.019926 5.73681 0.00000 7.91588 0.006988 0.000000 0.004101 1.61942 0.00000 8.40918 0.011232 0.000000 0.004695 1.34834 2.59960 2.57685 0.010722 -0.008498 0.006233 1.34834 13.45600 2.57685 0.010722 0.008498 0.006233 0.31774 2.14665 1.49625 -0.004072 -0.008668 -0.008183 0.31774 13.90895 1.49625 -0.004072 0.008668 -0.008183 4.50220 13.42105 9.27376 0.001005 -0.015704 -0.010170 4.50220 2.63455 9.27376 0.001005 0.015704 -0.010170 6.00668 14.06340 9.25111 0.000137 -0.002405 -0.009044 6.00668 1.99220 9.25111 0.000137 0.002405 -0.009044 9.50412 10.70427 9.39626 -0.002517 -0.000603 0.003312 9.50412 5.35133 9.39626 -0.002517 0.000603 0.003312 1.26180 9.92618 8.97056 0.006204 -0.004127 -0.001848 1.26180 6.12942 8.97056 0.006204 0.004127 -0.001848 7.11345 2.16758 1.83912 -0.000825 -0.004276 -0.001298 7.11345 13.88802 1.83912 -0.000825 0.004276 -0.001298 6.72957 3.70992 1.51364 -0.006663 0.003259 -0.008401 6.72957 12.34568 1.51364 -0.006663 -0.003259 -0.008401 5.69295 0.00000 3.88303 -0.001031 0.000000 -0.011308 0.10004 0.00000 11.88047 -0.012069 0.000000 -0.011445 4.36487 0.00000 4.72884 0.016915 0.000000 0.000229 1.65738 0.00000 12.06256 -0.036461 0.000000 -0.013204 ----------------------------------------------------------------------------------- total drift: -0.007061 -0.000000 0.020791 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4745089005 eV energy without entropy= -680.4745089005 energy(sigma->0) = -680.47450890 d Force = 0.6900377E-03[ 0.524E-03, 0.856E-03] d Energy = 0.7465331E-03-0.565E-04 d Force = 0.7818233E+01[ 0.783E+01, 0.781E+01] d Ewald = 0.7818233E+01 0.270E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4720411E-02 (-0.2957139E+00) number of electron 560.0000002 magnetization augmentation part 34.9630873 magnetization free energy = -0.670940015600E+03 energy without entropy= -0.670940015600E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.5793343E-02 (-0.6333881E-02) number of electron 560.0000002 magnetization augmentation part 34.9630815 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9468 0.9468 free energy = -0.670945808943E+03 energy without entropy= -0.670945808943E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2974094E-03 (-0.1244684E-03) number of electron 560.0000002 magnetization augmentation part 34.9628472 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4322 1.0422 1.8221 free energy = -0.670945511534E+03 energy without entropy= -0.670945511534E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3405642E-04 (-0.1049532E-03) number of electron 560.0000002 magnetization augmentation part 34.9630742 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3248 2.0141 0.9801 0.9801 free energy = -0.670945477478E+03 energy without entropy= -0.670945477478E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.2421330E-05 (-0.1910950E-04) number of electron 560.0000002 magnetization augmentation part 34.9629835 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3472 2.4103 1.0897 1.0897 0.7989 free energy = -0.670945479899E+03 energy without entropy= -0.670945479899E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.9631993E-05 (-0.3863946E-05) number of electron 560.0000002 magnetization augmentation part 34.9629835 magnetization free energy = -0.670945489531E+03 energy without entropy= -0.670945489531E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0873 2 -39.8026 3 -39.5940 4 -39.5940 5 -39.9270 6 -40.5863 7 -40.4999 8 -40.4999 9 -44.2233 10 -44.2233 11 -42.4053 12 -42.4053 13 -42.3403 14 -42.3637 15 -42.3206 16 -42.3206 17 -99.0910 18 -99.0910 19 -98.7270 20 -98.7270 21 -97.1136 22 -97.1136 23 -97.2120 24 -97.2120 25 -98.1679 26 -98.3604 27 -98.1929 28 -98.1929 29 -98.1028 30 -97.5081 31 -98.1203 32 -98.1203 33 -78.2657 34 -78.2657 35 -78.5523 36 -78.5523 37 -78.5269 38 -78.5269 39 -78.7031 40 -78.7031 41 -78.2674 42 -78.2674 43 -78.4202 44 -78.4202 45 -78.9855 46 -78.9855 47 -78.2594 48 -78.2594 49 -79.3872 50 -80.3098 51 -80.3098 52 -78.9248 53 -78.9248 54 -79.0150 55 -79.0150 56 -79.9942 57 -79.9942 58 -77.0228 59 -77.0228 60 -76.8878 61 -76.8878 62 -76.8450 63 -76.8450 64 -76.9941 65 -76.9941 66 -77.1961 67 -77.1961 68 -76.9357 69 -76.9357 70 -76.1965 71 -76.1965 72 -76.2704 73 -76.2704 74 -78.5362 75 -78.6470 76 -77.9721 77 -80.2197 78 -80.2197 79 -78.1547 80 -78.1547 81 -78.5346 82 -78.5346 83 -80.3722 84 -80.3722 85 -79.5915 86 -77.9360 87 -43.4496 88 -43.2167 89 -43.3366 90 -43.3366 91 -43.5475 92 -43.5475 93 -42.7900 94 -42.7900 95 -42.4291 96 -42.4291 97 -42.4243 98 -42.4243 99 -42.8954 100 -42.8954 101 -43.6495 102 -43.6495 103 -42.6619 104 -42.6619 105 -42.3422 106 -42.5087 107 -42.3625 108 -40.8502 109 -42.5872 110 -42.2712 111 -43.2390 112 -43.2390 113 -43.4126 114 -43.4126 115 -41.7403 116 -41.7403 117 -41.4512 118 -41.4512 119 -42.1564 120 -42.1564 121 -41.3528 122 -41.3528 123 -43.6899 124 -43.6899 125 -43.7904 126 -43.7904 127 -42.9315 128 -41.7257 129 -43.4566 130 -42.0039 E-fermi : -2.6592 XC(G=0): -3.8772 alpha+bet : -3.0568 Fermi energy: -2.6592256680 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7879 2.00000 2 -33.3013 2.00000 3 -33.2218 2.00000 4 -33.2218 2.00000 5 -32.6430 2.00000 6 -32.5301 2.00000 7 -32.3365 2.00000 8 -32.3360 2.00000 9 -27.5237 2.00000 10 -27.5167 2.00000 11 -27.1043 2.00000 12 -27.0964 2.00000 13 -25.5690 2.00000 14 -25.5627 2.00000 15 -25.4513 2.00000 16 -25.4457 2.00000 17 -25.0091 2.00000 18 -25.0072 2.00000 19 -24.8051 2.00000 20 -24.8022 2.00000 21 -24.7684 2.00000 22 -24.7666 2.00000 23 -24.5187 2.00000 24 -24.5170 2.00000 25 -24.2634 2.00000 26 -24.1027 2.00000 27 -23.7503 2.00000 28 -23.7201 2.00000 29 -23.6930 2.00000 30 -23.6774 2.00000 31 -23.4124 2.00000 32 -23.3551 2.00000 33 -23.3514 2.00000 34 -23.3225 2.00000 35 -23.3195 2.00000 36 -23.2646 2.00000 37 -23.2100 2.00000 38 -23.1952 2.00000 39 -23.0943 2.00000 40 -23.0873 2.00000 41 -23.0126 2.00000 42 -22.9547 2.00000 43 -22.9061 2.00000 44 -22.8914 2.00000 45 -22.8407 2.00000 46 -22.7740 2.00000 47 -22.7704 2.00000 48 -22.7540 2.00000 49 -22.7512 2.00000 50 -22.3946 2.00000 51 -21.5034 2.00000 52 -21.4936 2.00000 53 -21.4123 2.00000 54 -21.4044 2.00000 55 -21.3551 2.00000 56 -21.3429 2.00000 57 -21.3288 2.00000 58 -21.3104 2.00000 59 -21.2692 2.00000 60 -21.2573 2.00000 61 -21.2467 2.00000 62 -21.2291 2.00000 63 -17.9911 2.00000 64 -17.8955 2.00000 65 -17.8265 2.00000 66 -17.7730 2.00000 67 -17.7555 2.00000 68 -17.6737 2.00000 69 -17.6557 2.00000 70 -17.3044 2.00000 71 -17.2285 2.00000 72 -17.1787 2.00000 73 -17.1370 2.00000 74 -16.8294 2.00000 75 -16.7839 2.00000 76 -16.7646 2.00000 77 -16.7380 2.00000 78 -16.7232 2.00000 79 -16.7146 2.00000 80 -16.6511 2.00000 81 -16.6494 2.00000 82 -16.5397 2.00000 83 -16.1700 2.00000 84 -16.1593 2.00000 85 -16.0711 2.00000 86 -16.0650 2.00000 87 -16.0307 2.00000 88 -16.0123 2.00000 89 -15.8986 2.00000 90 -15.8809 2.00000 91 -15.8589 2.00000 92 -15.8510 2.00000 93 -15.8397 2.00000 94 -15.8345 2.00000 95 -13.4835 2.00000 96 -13.3285 2.00000 97 -13.2102 2.00000 98 -13.1256 2.00000 99 -12.9969 2.00000 100 -12.8283 2.00000 101 -12.6626 2.00000 102 -12.5671 2.00000 103 -12.4217 2.00000 104 -12.3743 2.00000 105 -12.2532 2.00000 106 -12.2354 2.00000 107 -12.1903 2.00000 108 -12.0518 2.00000 109 -11.8462 2.00000 110 -11.8322 2.00000 111 -11.7387 2.00000 112 -11.6742 2.00000 113 -11.6635 2.00000 114 -11.6074 2.00000 115 -11.5466 2.00000 116 -11.3543 2.00000 117 -11.3259 2.00000 118 -11.1633 2.00000 119 -11.0984 2.00000 120 -11.0317 2.00000 121 -10.9654 2.00000 122 -10.9519 2.00000 123 -10.8916 2.00000 124 -10.8500 2.00000 125 -10.7642 2.00000 126 -10.7542 2.00000 127 -10.7008 2.00000 128 -10.6594 2.00000 129 -10.5957 2.00000 130 -10.5862 2.00000 131 -10.5001 2.00000 132 -10.4149 2.00000 133 -10.4096 2.00000 134 -10.2096 2.00000 135 -10.1652 2.00000 136 -10.0986 2.00000 137 -10.0839 2.00000 138 -10.0529 2.00000 139 -9.9611 2.00000 140 -9.9266 2.00000 141 -9.7013 2.00000 142 -9.6623 2.00000 143 -9.5402 2.00000 144 -9.4214 2.00000 145 -9.3732 2.00000 146 -9.3717 2.00000 147 -9.3499 2.00000 148 -9.2795 2.00000 149 -9.2404 2.00000 150 -8.9935 2.00000 151 -8.9715 2.00000 152 -8.9092 2.00000 153 -8.8942 2.00000 154 -8.6903 2.00000 155 -8.3983 2.00000 156 -8.3667 2.00000 157 -8.3418 2.00000 158 -8.3146 2.00000 159 -8.2225 2.00000 160 -8.1701 2.00000 161 -8.0493 2.00000 162 -8.0058 2.00000 163 -7.9671 2.00000 164 -7.9001 2.00000 165 -7.8933 2.00000 166 -7.8448 2.00000 167 -7.8119 2.00000 168 -7.7795 2.00000 169 -7.7479 2.00000 170 -7.6662 2.00000 171 -7.6627 2.00000 172 -7.5911 2.00000 173 -7.5132 2.00000 174 -7.4614 2.00000 175 -7.4537 2.00000 176 -7.3396 2.00000 177 -7.3354 2.00000 178 -7.2960 2.00000 179 -7.2945 2.00000 180 -7.2475 2.00000 181 -7.2305 2.00000 182 -7.2034 2.00000 183 -7.1838 2.00000 184 -7.1106 2.00000 185 -7.0735 2.00000 186 -7.0670 2.00000 187 -7.0060 2.00000 188 -6.9854 2.00000 189 -6.9275 2.00000 190 -6.9075 2.00000 191 -6.9057 2.00000 192 -6.8353 2.00000 193 -6.7640 2.00000 194 -6.7114 2.00000 195 -6.7069 2.00000 196 -6.6485 2.00000 197 -6.6161 2.00000 198 -6.5408 2.00000 199 -6.4467 2.00000 200 -6.4308 2.00000 201 -6.4217 2.00000 202 -6.3375 2.00000 203 -6.2413 2.00000 204 -6.2232 2.00000 205 -6.2001 2.00000 206 -6.1254 2.00000 207 -6.1191 2.00000 208 -6.0897 2.00000 209 -6.0769 2.00000 210 -6.0655 2.00000 211 -6.0503 2.00000 212 -6.0206 2.00000 213 -6.0193 2.00000 214 -6.0129 2.00000 215 -6.0085 2.00000 216 -5.9700 2.00000 217 -5.9433 2.00000 218 -5.9380 2.00000 219 -5.9145 2.00000 220 -5.8855 2.00000 221 -5.8817 2.00000 222 -5.8813 2.00000 223 -5.8231 2.00000 224 -5.8061 2.00000 225 -5.7821 2.00000 226 -5.7761 2.00000 227 -5.7533 2.00000 228 -5.7362 2.00000 229 -5.6975 2.00000 230 -5.6856 2.00000 231 -5.6572 2.00000 232 -5.6366 2.00000 233 -5.6331 2.00000 234 -5.5426 2.00000 235 -5.5167 2.00000 236 -5.4687 2.00000 237 -5.4102 2.00000 238 -5.3253 2.00000 239 -5.2941 2.00000 240 -5.2598 2.00000 241 -5.2115 2.00000 242 -5.1892 2.00000 243 -5.1606 2.00000 244 -5.1434 2.00000 245 -5.1375 2.00000 246 -5.1034 2.00000 247 -5.0965 2.00000 248 -5.0878 2.00000 249 -5.0642 2.00000 250 -5.0438 2.00000 251 -5.0261 2.00000 252 -5.0162 2.00000 253 -4.9934 2.00000 254 -4.9927 2.00000 255 -4.9758 2.00000 256 -4.9248 2.00000 257 -4.8726 2.00000 258 -4.8275 2.00000 259 -4.8113 2.00000 260 -4.7874 2.00000 261 -4.7855 2.00000 262 -4.7410 2.00000 263 -4.7272 2.00000 264 -4.6950 2.00000 265 -4.6758 2.00000 266 -4.5713 2.00000 267 -4.4603 2.00000 268 -4.3393 2.00000 269 -3.9030 2.00000 270 -3.7321 2.00000 271 -3.6132 2.00000 272 -3.4737 2.00000 273 -3.1368 2.00000 274 -3.0843 2.00000 275 -3.0834 2.00000 276 -3.0536 2.00000 277 -3.0336 2.00000 278 -2.9524 2.00000 279 -2.9279 2.00000 280 -2.9093 2.00000 281 -0.5643 0.00000 282 0.2191 0.00000 283 0.2537 0.00000 284 0.6964 0.00000 285 1.1221 0.00000 286 1.1750 0.00000 287 1.1973 0.00000 288 1.3621 0.00000 289 1.4609 0.00000 290 1.5437 0.00000 291 1.7286 0.00000 292 1.7575 0.00000 293 1.8144 0.00000 294 1.8554 0.00000 295 1.9799 0.00000 296 2.0418 0.00000 297 2.0849 0.00000 298 2.1827 0.00000 299 2.2370 0.00000 300 2.2591 0.00000 301 2.3509 0.00000 302 2.3807 0.00000 303 2.4390 0.00000 304 2.4713 0.00000 305 2.5777 0.00000 306 2.6352 0.00000 307 2.6930 0.00000 308 2.7784 0.00000 309 2.7879 0.00000 310 2.8021 0.00000 311 2.8535 0.00000 312 2.8667 0.00000 313 2.9040 0.00000 314 2.9649 0.00000 315 3.0488 0.00000 316 3.0533 0.00000 317 3.1382 0.00000 318 3.1645 0.00000 319 3.1803 0.00000 320 3.1955 0.00000 321 3.2863 0.00000 322 3.2905 0.00000 323 3.3371 0.00000 324 3.3797 0.00000 325 3.4229 0.00000 326 3.4290 0.00000 327 3.5007 0.00000 328 3.5057 0.00000 329 3.5525 0.00000 330 3.5531 0.00000 331 3.6107 0.00000 332 3.6699 0.00000 333 3.6708 0.00000 334 3.7181 0.00000 335 3.7264 0.00000 336 3.7523 0.00000 337 3.7846 0.00000 338 3.8253 0.00000 339 3.8749 0.00000 340 3.8899 0.00000 341 3.9329 0.00000 342 3.9360 0.00000 343 3.9857 0.00000 344 4.0141 0.00000 345 4.0208 0.00000 346 4.0456 0.00000 347 4.0528 0.00000 348 4.0821 0.00000 349 4.1205 0.00000 350 4.1372 0.00000 351 4.1751 0.00000 352 4.1778 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7879 2.00000 2 -33.3013 2.00000 3 -33.2218 2.00000 4 -33.2218 2.00000 5 -32.6430 2.00000 6 -32.5301 2.00000 7 -32.3365 2.00000 8 -32.3360 2.00000 9 -27.5236 2.00000 10 -27.5166 2.00000 11 -27.1044 2.00000 12 -27.0966 2.00000 13 -25.5683 2.00000 14 -25.5620 2.00000 15 -25.4521 2.00000 16 -25.4464 2.00000 17 -25.0092 2.00000 18 -25.0073 2.00000 19 -24.8051 2.00000 20 -24.8022 2.00000 21 -24.7685 2.00000 22 -24.7667 2.00000 23 -24.5183 2.00000 24 -24.5166 2.00000 25 -24.2633 2.00000 26 -24.1027 2.00000 27 -23.7497 2.00000 28 -23.7195 2.00000 29 -23.6954 2.00000 30 -23.6792 2.00000 31 -23.4117 2.00000 32 -23.3541 2.00000 33 -23.3488 2.00000 34 -23.3234 2.00000 35 -23.3188 2.00000 36 -23.2642 2.00000 37 -23.2100 2.00000 38 -23.1954 2.00000 39 -23.0919 2.00000 40 -23.0860 2.00000 41 -23.0125 2.00000 42 -22.9559 2.00000 43 -22.9086 2.00000 44 -22.8929 2.00000 45 -22.8406 2.00000 46 -22.7736 2.00000 47 -22.7702 2.00000 48 -22.7545 2.00000 49 -22.7520 2.00000 50 -22.3946 2.00000 51 -21.5007 2.00000 52 -21.4910 2.00000 53 -21.4008 2.00000 54 -21.3955 2.00000 55 -21.3597 2.00000 56 -21.3458 2.00000 57 -21.3373 2.00000 58 -21.3171 2.00000 59 -21.2701 2.00000 60 -21.2589 2.00000 61 -21.2471 2.00000 62 -21.2296 2.00000 63 -17.9945 2.00000 64 -17.8954 2.00000 65 -17.8266 2.00000 66 -17.7662 2.00000 67 -17.7560 2.00000 68 -17.6841 2.00000 69 -17.6626 2.00000 70 -17.3040 2.00000 71 -17.2282 2.00000 72 -17.1478 2.00000 73 -17.1350 2.00000 74 -16.8294 2.00000 75 -16.7836 2.00000 76 -16.7645 2.00000 77 -16.7373 2.00000 78 -16.7234 2.00000 79 -16.7163 2.00000 80 -16.6500 2.00000 81 -16.6488 2.00000 82 -16.5603 2.00000 83 -16.1691 2.00000 84 -16.1599 2.00000 85 -16.0726 2.00000 86 -16.0653 2.00000 87 -16.0313 2.00000 88 -16.0122 2.00000 89 -15.8978 2.00000 90 -15.8813 2.00000 91 -15.8588 2.00000 92 -15.8491 2.00000 93 -15.8405 2.00000 94 -15.8346 2.00000 95 -13.4356 2.00000 96 -13.2785 2.00000 97 -13.2019 2.00000 98 -13.1283 2.00000 99 -13.0576 2.00000 100 -12.9090 2.00000 101 -12.6592 2.00000 102 -12.5667 2.00000 103 -12.4186 2.00000 104 -12.3718 2.00000 105 -12.2545 2.00000 106 -12.2355 2.00000 107 -12.1910 2.00000 108 -12.0495 2.00000 109 -11.8690 2.00000 110 -11.8660 2.00000 111 -11.7567 2.00000 112 -11.6658 2.00000 113 -11.6283 2.00000 114 -11.5336 2.00000 115 -11.5306 2.00000 116 -11.3467 2.00000 117 -11.3325 2.00000 118 -11.1898 2.00000 119 -11.1098 2.00000 120 -11.0716 2.00000 121 -10.9390 2.00000 122 -10.9018 2.00000 123 -10.8935 2.00000 124 -10.8490 2.00000 125 -10.8004 2.00000 126 -10.7976 2.00000 127 -10.7437 2.00000 128 -10.6604 2.00000 129 -10.5820 2.00000 130 -10.5746 2.00000 131 -10.4493 2.00000 132 -10.4249 2.00000 133 -10.3835 2.00000 134 -10.1730 2.00000 135 -10.1635 2.00000 136 -10.0923 2.00000 137 -10.0868 2.00000 138 -10.0559 2.00000 139 -9.9742 2.00000 140 -9.9219 2.00000 141 -9.7203 2.00000 142 -9.6847 2.00000 143 -9.5505 2.00000 144 -9.4251 2.00000 145 -9.4115 2.00000 146 -9.3550 2.00000 147 -9.3165 2.00000 148 -9.2739 2.00000 149 -9.1345 2.00000 150 -9.0427 2.00000 151 -8.9786 2.00000 152 -8.9522 2.00000 153 -8.8898 2.00000 154 -8.6656 2.00000 155 -8.4468 2.00000 156 -8.3997 2.00000 157 -8.3690 2.00000 158 -8.3001 2.00000 159 -8.2164 2.00000 160 -8.1667 2.00000 161 -7.9896 2.00000 162 -7.9839 2.00000 163 -7.9592 2.00000 164 -7.9537 2.00000 165 -7.9176 2.00000 166 -7.8481 2.00000 167 -7.7784 2.00000 168 -7.7727 2.00000 169 -7.7415 2.00000 170 -7.6469 2.00000 171 -7.6370 2.00000 172 -7.5795 2.00000 173 -7.5034 2.00000 174 -7.4942 2.00000 175 -7.4803 2.00000 176 -7.4198 2.00000 177 -7.4020 2.00000 178 -7.2904 2.00000 179 -7.2410 2.00000 180 -7.2185 2.00000 181 -7.1795 2.00000 182 -7.1614 2.00000 183 -7.1260 2.00000 184 -7.0829 2.00000 185 -7.0652 2.00000 186 -7.0541 2.00000 187 -7.0275 2.00000 188 -6.9383 2.00000 189 -6.9367 2.00000 190 -6.9005 2.00000 191 -6.8966 2.00000 192 -6.8234 2.00000 193 -6.8188 2.00000 194 -6.7241 2.00000 195 -6.7228 2.00000 196 -6.6966 2.00000 197 -6.6704 2.00000 198 -6.5358 2.00000 199 -6.4516 2.00000 200 -6.4024 2.00000 201 -6.3498 2.00000 202 -6.3064 2.00000 203 -6.2757 2.00000 204 -6.2246 2.00000 205 -6.1898 2.00000 206 -6.1467 2.00000 207 -6.1147 2.00000 208 -6.0801 2.00000 209 -6.0503 2.00000 210 -6.0454 2.00000 211 -6.0300 2.00000 212 -6.0299 2.00000 213 -6.0227 2.00000 214 -6.0007 2.00000 215 -5.9966 2.00000 216 -5.9901 2.00000 217 -5.9773 2.00000 218 -5.9515 2.00000 219 -5.9278 2.00000 220 -5.9143 2.00000 221 -5.8696 2.00000 222 -5.8644 2.00000 223 -5.8536 2.00000 224 -5.8053 2.00000 225 -5.7942 2.00000 226 -5.7772 2.00000 227 -5.7597 2.00000 228 -5.7458 2.00000 229 -5.7125 2.00000 230 -5.6922 2.00000 231 -5.6784 2.00000 232 -5.6331 2.00000 233 -5.6094 2.00000 234 -5.5069 2.00000 235 -5.4887 2.00000 236 -5.4647 2.00000 237 -5.3967 2.00000 238 -5.3423 2.00000 239 -5.2844 2.00000 240 -5.2785 2.00000 241 -5.1895 2.00000 242 -5.1802 2.00000 243 -5.1734 2.00000 244 -5.1647 2.00000 245 -5.1582 2.00000 246 -5.1221 2.00000 247 -5.1180 2.00000 248 -5.1015 2.00000 249 -5.0857 2.00000 250 -5.0537 2.00000 251 -5.0428 2.00000 252 -5.0237 2.00000 253 -5.0148 2.00000 254 -4.9710 2.00000 255 -4.9195 2.00000 256 -4.9124 2.00000 257 -4.8793 2.00000 258 -4.8785 2.00000 259 -4.8259 2.00000 260 -4.7996 2.00000 261 -4.7740 2.00000 262 -4.7510 2.00000 263 -4.7289 2.00000 264 -4.6976 2.00000 265 -4.6833 2.00000 266 -4.5683 2.00000 267 -4.4593 2.00000 268 -4.3418 2.00000 269 -3.8523 2.00000 270 -3.6888 2.00000 271 -3.6568 2.00000 272 -3.5172 2.00000 273 -3.1399 2.00000 274 -3.0895 2.00000 275 -3.0801 2.00000 276 -3.0600 2.00000 277 -3.0094 2.00000 278 -2.9449 2.00000 279 -2.9393 2.00000 280 -2.9212 2.00000 281 -0.0727 0.00000 282 -0.0408 0.00000 283 0.5427 0.00000 284 0.7146 0.00000 285 0.7496 0.00000 286 0.9038 0.00000 287 0.9297 0.00000 288 1.2197 0.00000 289 1.6108 0.00000 290 1.7057 0.00000 291 1.7241 0.00000 292 1.7673 0.00000 293 1.8658 0.00000 294 1.8879 0.00000 295 1.9795 0.00000 296 2.0749 0.00000 297 2.1174 0.00000 298 2.1457 0.00000 299 2.2249 0.00000 300 2.3494 0.00000 301 2.3732 0.00000 302 2.4203 0.00000 303 2.5117 0.00000 304 2.5513 0.00000 305 2.5903 0.00000 306 2.6346 0.00000 307 2.6909 0.00000 308 2.6923 0.00000 309 2.7718 0.00000 310 2.7935 0.00000 311 2.8334 0.00000 312 2.8949 0.00000 313 2.9151 0.00000 314 2.9968 0.00000 315 3.0330 0.00000 316 3.0713 0.00000 317 3.1661 0.00000 318 3.1700 0.00000 319 3.2170 0.00000 320 3.2318 0.00000 321 3.2345 0.00000 322 3.2641 0.00000 323 3.2729 0.00000 324 3.3604 0.00000 325 3.3921 0.00000 326 3.4239 0.00000 327 3.4523 0.00000 328 3.4729 0.00000 329 3.5285 0.00000 330 3.5884 0.00000 331 3.6070 0.00000 332 3.6438 0.00000 333 3.6655 0.00000 334 3.7242 0.00000 335 3.7492 0.00000 336 3.7540 0.00000 337 3.7738 0.00000 338 3.7983 0.00000 339 3.8041 0.00000 340 3.8150 0.00000 341 3.8642 0.00000 342 3.8925 0.00000 343 3.9133 0.00000 344 3.9336 0.00000 345 3.9660 0.00000 346 4.0417 0.00000 347 4.0559 0.00000 348 4.0833 0.00000 349 4.1104 0.00000 350 4.1155 0.00000 351 4.1605 0.00000 352 4.1694 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.092 -0.000 0.001 -0.001 -0.000 0.001 -0.001 -1.092 -1.337 -0.000 0.003 -0.002 -0.000 0.003 -0.002 -0.000 -0.000 -18.259 -0.000 -0.000 -17.960 -0.000 -0.000 0.001 0.003 -0.000 -18.264 0.007 -0.000 -17.965 0.007 -0.001 -0.002 -0.000 0.007 -18.256 -0.000 0.007 -17.957 -0.000 -0.000 -17.960 -0.000 -0.000 -17.658 -0.000 -0.000 0.001 0.003 -0.000 -17.965 0.007 -0.000 -17.663 0.007 -0.001 -0.002 -0.000 0.007 -17.957 -0.000 0.007 -17.656 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.000 -0.000 0.002 -0.000 -0.000 0.002 -0.000 -0.000 -0.003 -0.001 0.000 0.003 0.001 0.000 0.003 0.001 0.006 0.001 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.022 0.000 -0.048 0.022 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.196 0.000 -0.224 0.090 0.000 0.191 -0.075 0.000 0.000 -0.008 0.008 0.001 0.000 0.000 3.153 0.000 0.000 -1.140 0.000 0.000 0.056 -0.039 0.000 0.000 0.000 0.047 -0.224 0.000 2.611 0.367 0.000 -0.664 -0.295 0.000 0.000 -0.039 0.006 0.008 -0.022 0.090 0.000 0.367 3.165 0.000 -0.295 -1.134 0.000 0.000 -0.015 -0.026 -0.026 0.000 0.000 -1.140 0.000 0.000 1.139 0.000 0.000 -0.049 0.032 0.000 0.000 0.000 -0.048 0.191 0.000 -0.664 -0.295 0.000 0.725 0.225 0.000 0.000 0.030 -0.004 -0.007 0.022 -0.075 0.000 -0.295 -1.134 0.000 0.225 1.113 0.000 0.000 0.012 0.020 0.025 0.000 0.000 0.056 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.039 0.000 0.000 0.032 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.039 -0.015 0.000 0.030 0.012 0.000 0.000 0.005 -0.001 -0.001 -0.004 0.008 0.000 0.006 -0.026 0.000 -0.004 0.020 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.008 -0.026 0.000 -0.007 0.025 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130528 Edisp (eV): -9.52906 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127431.05210126733.53911************ -0.00000 0.00000 708.87087 Hartree136433.48826136427.42366************ -0.00000 -0.00000 440.30461 E(xc) -2505.60227 -2509.45435 -2506.61411 0.00000 -0.00000 2.12882 Local ************************254744.70148 -0.00000 -0.00000 -1099.99796 n-local -683.11368 -692.01715 -680.79087 0.00000 0.00000 -2.79389 augment 154.35158 170.09623 156.03354 0.00000 -0.00000 -2.60066 Kinetic 10154.55570 10375.07283 10179.50291 -0.00000 0.00000 -46.14520 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.70666 -11.19963 -8.36128 0.00000 -0.00000 0.41749 ------------------------------------------------------------------------------------- Total -5.31892 -5.92834 -3.32715 0.00000 0.00000 0.18408 in kB -2.21112 -2.46447 -1.38313 0.00000 0.00000 0.07652 external pressure = -2.02 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.603E+02 -.736E-12 0.133E+04 0.598E+02 -.399E-13 -.133E+04 0.595E+00 0.000E+00 -.136E+01 0.277E-02 0.559E-12 -.811E-02 -.508E+02 0.963E-12 0.873E+03 0.503E+02 -.136E-12 -.870E+03 0.516E+00 0.000E+00 -.319E+01 0.796E-03 -.360E-12 -.378E-02 0.866E+02 -.649E+02 0.670E+03 -.868E+02 0.644E+02 -.667E+03 0.127E+00 0.400E+00 -.242E+01 0.167E-02 0.404E-02 -.286E-02 0.866E+02 0.649E+02 0.670E+03 -.868E+02 -.644E+02 -.667E+03 0.127E+00 -.400E+00 -.242E+01 0.167E-02 -.404E-02 -.286E-02 -.834E+02 -.602E-12 0.773E+03 0.830E+02 -.582E-13 -.772E+03 0.336E+00 0.000E+00 -.611E+00 -.224E-02 -.589E-12 -.358E-02 -.606E+02 0.265E-11 0.135E+04 0.593E+02 0.417E-13 -.134E+04 0.132E+01 0.000E+00 -.253E+01 -.103E-02 -.698E-12 0.221E-04 -.655E+01 -.448E+02 0.135E+04 0.770E+01 0.453E+02 -.135E+04 -.104E+01 -.439E+00 -.305E+01 -.230E-02 -.601E-02 -.421E-02 -.655E+01 0.448E+02 0.135E+04 0.770E+01 -.453E+02 -.135E+04 -.104E+01 0.439E+00 -.305E+01 -.230E-02 0.601E-02 -.421E-02 -.469E+01 0.213E+02 0.230E+03 0.441E+01 -.206E+02 -.229E+03 0.283E+00 -.656E+00 -.106E+01 -.150E-03 0.106E-02 -.550E-03 -.469E+01 -.213E+02 0.230E+03 0.441E+01 0.206E+02 -.229E+03 0.283E+00 0.656E+00 -.106E+01 -.150E-03 -.106E-02 -.550E-03 -.137E+02 0.639E+01 -.130E+03 0.137E+02 -.580E+01 0.132E+03 0.496E-01 -.607E+00 -.193E+01 -.374E-03 -.103E-03 -.149E-03 -.137E+02 -.639E+01 -.130E+03 0.137E+02 0.580E+01 0.132E+03 0.496E-01 0.607E+00 -.193E+01 -.374E-03 0.103E-03 -.149E-03 0.112E+02 -.626E-13 -.152E+03 -.115E+02 0.438E-13 0.153E+03 0.307E+00 0.000E+00 -.158E+01 0.312E-03 -.137E-12 -.580E-03 0.530E+01 -.509E-13 -.136E+03 -.496E+01 -.102E-13 0.137E+03 -.353E+00 0.000E+00 -.124E+01 -.405E-03 -.365E-12 0.209E-03 -.592E+00 0.194E+02 -.151E+03 0.326E+00 -.192E+02 0.153E+03 0.239E+00 -.134E+00 -.190E+01 0.684E-03 0.242E-03 -.607E-03 -.592E+00 -.194E+02 -.151E+03 0.326E+00 0.192E+02 0.153E+03 0.239E+00 0.134E+00 -.190E+01 0.684E-03 -.242E-03 -.607E-03 0.637E+01 0.276E+02 0.775E+02 -.659E+01 -.297E+02 -.735E+02 0.173E+00 0.202E+01 -.405E+01 -.170E-02 0.343E-02 -.543E-02 0.637E+01 -.276E+02 0.775E+02 -.659E+01 0.297E+02 -.735E+02 0.173E+00 -.202E+01 -.405E+01 -.170E-02 -.343E-02 -.543E-02 -.240E+01 0.127E+02 0.109E+03 0.380E+01 -.133E+02 -.108E+03 -.134E+01 0.601E+00 -.511E+00 0.460E-04 0.242E-02 0.112E-02 -.240E+01 -.127E+02 0.109E+03 0.380E+01 0.133E+02 -.108E+03 -.134E+01 -.601E+00 -.511E+00 0.460E-04 -.242E-02 0.112E-02 0.220E+02 0.434E+02 -.858E+03 -.204E+02 -.439E+02 0.865E+03 -.167E+01 0.529E+00 -.700E+01 0.434E-04 -.395E-03 0.526E-03 0.220E+02 -.434E+02 -.858E+03 -.204E+02 0.439E+02 0.865E+03 -.167E+01 -.529E+00 -.700E+01 0.434E-04 0.395E-03 0.526E-03 -.805E+01 0.162E+02 -.845E+03 0.883E+01 -.149E+02 0.853E+03 -.856E+00 -.136E+01 -.766E+01 -.290E-02 -.410E-03 -.667E-03 -.805E+01 -.162E+02 -.845E+03 0.883E+01 0.149E+02 0.853E+03 -.856E+00 0.136E+01 -.766E+01 -.290E-02 0.410E-03 -.667E-03 0.119E+02 -.210E-11 0.866E+03 -.118E+02 -.902E-13 -.866E+03 -.168E+00 0.000E+00 0.113E+00 -.160E-02 0.662E-13 -.507E-02 -.644E+02 0.396E-11 0.287E+03 0.645E+02 -.262E-13 -.286E+03 -.144E+00 0.000E+00 -.773E+00 0.410E-02 0.663E-12 -.469E-03 -.488E+02 -.546E+02 0.622E+03 0.492E+02 0.548E+02 -.621E+03 -.326E+00 -.235E+00 -.684E+00 -.169E-02 0.179E-02 -.213E-02 -.488E+02 0.546E+02 0.622E+03 0.492E+02 -.548E+02 -.621E+03 -.326E+00 0.235E+00 -.684E+00 -.169E-02 -.179E-02 -.213E-02 0.133E+02 0.235E-13 0.100E+04 -.128E+02 0.329E-13 -.100E+04 -.630E+00 0.000E+00 0.586E+00 0.664E-03 -.491E-12 0.218E-03 0.280E+02 -.189E-12 0.110E+04 -.285E+02 0.146E-13 -.110E+04 0.552E+00 0.000E+00 0.619E+00 -.162E-02 0.123E-12 0.796E-03 0.483E+02 -.329E+02 0.110E+04 -.489E+02 0.333E+02 -.110E+04 0.515E+00 -.419E+00 0.104E+01 0.112E-02 -.104E-02 -.336E-02 0.483E+02 0.329E+02 0.110E+04 -.489E+02 -.333E+02 -.110E+04 0.515E+00 0.419E+00 0.104E+01 0.112E-02 0.104E-02 -.336E-02 -.145E+03 -.138E+03 -.143E+03 0.171E+03 0.166E+03 0.161E+03 -.261E+02 -.284E+02 -.183E+02 0.364E-02 -.124E-02 -.251E-02 -.145E+03 0.138E+03 -.143E+03 0.171E+03 -.166E+03 0.161E+03 -.261E+02 0.284E+02 -.183E+02 0.364E-02 0.124E-02 -.251E-02 -.128E+03 0.246E+03 -.299E+02 0.155E+03 -.282E+03 0.357E+02 -.272E+02 0.359E+02 -.579E+01 0.289E-02 0.940E-03 -.197E-02 -.128E+03 -.246E+03 -.299E+02 0.155E+03 0.282E+03 0.357E+02 -.272E+02 -.359E+02 -.579E+01 0.289E-02 -.940E-03 -.197E-02 0.234E+03 0.646E+02 -.130E+03 -.277E+03 -.712E+02 0.146E+03 0.425E+02 0.663E+01 -.159E+02 0.461E-03 -.139E-02 -.162E-02 0.234E+03 -.646E+02 -.130E+03 -.277E+03 0.712E+02 0.146E+03 0.425E+02 -.663E+01 -.159E+02 0.461E-03 0.139E-02 -.162E-02 -.882E+02 -.200E+03 -.855E+02 0.102E+03 0.238E+03 0.971E+02 -.139E+02 -.381E+02 -.116E+02 -.175E-03 0.257E-03 -.487E-02 -.882E+02 0.200E+03 -.855E+02 0.102E+03 -.238E+03 0.971E+02 -.139E+02 0.381E+02 -.116E+02 -.175E-03 -.257E-03 -.487E-02 -.568E+02 0.216E+03 -.600E+02 0.640E+02 -.256E+03 0.713E+02 -.717E+01 0.401E+02 -.114E+02 -.605E-02 0.448E-03 -.392E-02 -.568E+02 -.216E+03 -.600E+02 0.640E+02 0.256E+03 0.713E+02 -.717E+01 -.401E+02 -.114E+02 -.605E-02 -.448E-03 -.392E-02 0.200E+03 -.378E+02 0.112E+02 -.237E+03 0.501E+02 -.405E+01 0.373E+02 -.123E+02 -.717E+01 0.141E-02 0.501E-02 -.183E-02 0.200E+03 0.378E+02 0.112E+02 -.237E+03 -.501E+02 -.405E+01 0.373E+02 0.123E+02 -.717E+01 0.141E-02 -.501E-02 -.183E-02 0.166E+02 -.186E+02 0.611E+03 -.220E+02 0.291E+02 -.644E+03 0.531E+01 -.105E+02 0.330E+02 0.171E-02 0.697E-03 -.859E-03 0.166E+02 0.186E+02 0.611E+03 -.220E+02 -.291E+02 -.644E+03 0.531E+01 0.105E+02 0.330E+02 0.171E-02 -.697E-03 -.859E-03 -.693E+02 0.175E+02 0.654E+03 0.774E+02 -.164E+02 -.696E+03 -.810E+01 -.102E+01 0.413E+02 0.571E-03 0.214E-02 0.940E-03 -.693E+02 -.175E+02 0.654E+03 0.774E+02 0.164E+02 -.696E+03 -.810E+01 0.102E+01 0.413E+02 0.571E-03 -.214E-02 0.940E-03 0.129E+03 -.161E-11 -.168E+03 -.930E+02 -.132E-12 0.184E+03 -.363E+02 0.000E+00 -.156E+02 -.945E-02 -.654E-12 0.740E-02 -.375E+02 0.434E+02 0.629E+03 0.602E+02 -.264E+02 -.635E+03 -.226E+02 -.170E+02 0.613E+01 0.255E-02 -.821E-03 -.760E-02 -.375E+02 -.434E+02 0.629E+03 0.602E+02 0.264E+02 -.635E+03 -.226E+02 0.170E+02 0.613E+01 0.255E-02 0.821E-03 -.760E-02 -.188E+03 -.112E+03 -.223E+03 0.211E+03 0.110E+03 0.260E+03 -.224E+02 0.223E+01 -.367E+02 -.262E-02 0.359E-02 -.112E-02 -.188E+03 0.112E+03 -.223E+03 0.211E+03 -.110E+03 0.260E+03 -.224E+02 -.223E+01 -.367E+02 -.262E-02 -.359E-02 -.112E-02 -.199E+02 0.156E+03 -.306E+03 -.893E+01 -.149E+03 0.332E+03 0.288E+02 -.737E+01 -.253E+02 0.126E-01 -.315E-02 0.763E-02 -.199E+02 -.156E+03 -.306E+03 -.893E+01 0.149E+03 0.332E+03 0.288E+02 0.737E+01 -.253E+02 0.126E-01 0.315E-02 0.763E-02 0.490E+02 0.674E+02 0.540E+03 -.590E+02 -.426E+02 -.556E+03 0.996E+01 -.248E+02 0.159E+02 -.382E-03 0.237E-02 -.638E-03 0.490E+02 -.674E+02 0.540E+03 -.590E+02 0.426E+02 -.556E+03 0.996E+01 0.248E+02 0.159E+02 -.382E-03 -.237E-02 -.638E-03 0.724E+02 -.249E+03 -.644E+03 -.826E+02 0.284E+03 0.632E+03 0.102E+02 -.344E+02 0.119E+02 -.419E-03 -.403E-03 -.307E-02 0.724E+02 0.249E+03 -.644E+03 -.826E+02 -.284E+03 0.632E+03 0.102E+02 0.344E+02 0.119E+02 -.419E-03 0.403E-03 -.307E-02 0.133E+03 0.287E+03 -.749E+03 -.149E+03 -.321E+03 0.743E+03 0.162E+02 0.335E+02 0.603E+01 0.245E-04 -.914E-03 0.126E-02 0.133E+03 -.287E+03 -.749E+03 -.149E+03 0.321E+03 0.743E+03 0.162E+02 -.335E+02 0.603E+01 0.245E-04 0.914E-03 0.126E-02 -.262E+03 0.219E+02 -.654E+03 0.298E+03 -.168E+02 0.641E+03 -.362E+02 -.505E+01 0.133E+02 0.109E-02 0.170E-02 0.206E-02 -.262E+03 -.219E+02 -.654E+03 0.298E+03 0.168E+02 0.641E+03 -.362E+02 0.505E+01 0.133E+02 0.109E-02 -.170E-02 0.206E-02 0.185E+03 -.196E+03 -.722E+03 -.206E+03 0.224E+03 0.714E+03 0.209E+02 -.278E+02 0.819E+01 0.311E-02 0.663E-03 -.258E-03 0.185E+03 0.196E+03 -.722E+03 -.206E+03 -.224E+03 0.714E+03 0.209E+02 0.278E+02 0.819E+01 0.311E-02 -.663E-03 -.258E-03 0.131E+03 0.221E+03 -.660E+03 -.148E+03 -.247E+03 0.649E+03 0.169E+02 0.265E+02 0.109E+02 -.400E-03 -.291E-03 -.854E-03 0.131E+03 -.221E+03 -.660E+03 -.148E+03 0.247E+03 0.649E+03 0.169E+02 -.265E+02 0.109E+02 -.400E-03 0.291E-03 -.854E-03 -.280E+03 0.554E+02 -.749E+03 0.320E+03 -.628E+02 0.745E+03 -.401E+02 0.738E+01 0.487E+01 0.114E-02 -.324E-03 0.789E-03 -.280E+03 -.554E+02 -.749E+03 0.320E+03 0.628E+02 0.745E+03 -.401E+02 -.738E+01 0.487E+01 0.114E-02 0.324E-03 0.789E-03 0.103E+01 0.487E+02 -.125E+04 0.339E+01 -.476E+02 0.131E+04 -.441E+01 -.120E+01 -.532E+02 -.646E-03 0.216E-02 -.698E-03 0.103E+01 -.487E+02 -.125E+04 0.339E+01 0.476E+02 0.131E+04 -.441E+01 0.120E+01 -.532E+02 -.646E-03 -.216E-02 -.698E-03 0.342E+02 0.192E+02 -.125E+04 -.417E+02 -.199E+02 0.130E+04 0.756E+01 0.610E+00 -.535E+02 -.340E-02 0.130E-02 -.208E-03 0.342E+02 -.192E+02 -.125E+04 -.417E+02 0.199E+02 0.130E+04 0.756E+01 -.610E+00 -.535E+02 -.340E-02 -.130E-02 -.208E-03 -.127E+03 -.400E-11 -.591E+03 0.956E+02 0.119E-12 0.573E+03 0.314E+02 0.000E+00 0.182E+02 0.470E-02 -.148E-11 -.143E-01 0.138E+03 0.595E-12 -.260E+03 -.103E+03 0.537E-12 0.268E+03 -.355E+02 0.000E+00 -.855E+01 -.116E-02 -.460E-13 -.393E-02 -.146E+03 0.151E-11 -.571E+03 0.115E+03 -.141E-12 0.560E+03 0.306E+02 0.000E+00 0.105E+02 -.293E-02 -.436E-12 0.310E-02 -.139E+01 -.648E+02 0.901E+03 -.678E+01 0.972E+02 -.907E+03 0.816E+01 -.324E+02 0.576E+01 -.227E-02 -.190E-02 -.650E-03 -.139E+01 0.648E+02 0.901E+03 -.678E+01 -.972E+02 -.907E+03 0.816E+01 0.324E+02 0.576E+01 -.227E-02 0.190E-02 -.650E-03 0.123E+03 -.128E+03 -.569E+03 -.122E+03 0.127E+03 0.530E+03 -.105E+01 0.131E+01 0.383E+02 0.147E-02 -.359E-02 -.587E-02 0.123E+03 0.128E+03 -.569E+03 -.122E+03 -.127E+03 0.530E+03 -.105E+01 -.131E+01 0.383E+02 0.147E-02 0.359E-02 -.587E-02 0.101E+03 0.166E+03 -.544E+03 -.109E+03 -.168E+03 0.508E+03 0.787E+01 0.127E+01 0.355E+02 0.480E-03 0.894E-03 0.419E-02 0.101E+03 -.166E+03 -.544E+03 -.109E+03 0.168E+03 0.508E+03 0.787E+01 -.127E+01 0.355E+02 0.480E-03 -.894E-03 0.419E-02 0.145E+02 0.549E+01 0.863E+03 0.650E+01 0.417E+01 -.839E+03 -.211E+02 -.965E+01 -.238E+02 -.103E-02 0.641E-03 0.214E-02 0.145E+02 -.549E+01 0.863E+03 0.650E+01 -.417E+01 -.839E+03 -.211E+02 0.965E+01 -.238E+02 -.103E-02 -.641E-03 0.214E-02 0.615E+02 0.241E-11 0.275E+03 -.386E+02 -.777E-13 -.243E+03 -.229E+02 0.000E+00 -.322E+02 -.428E-02 -.480E-12 -.482E-03 -.134E+03 0.172E-11 -.947E+03 0.139E+03 -.610E-13 0.907E+03 -.425E+01 0.000E+00 0.397E+02 -.303E-01 -.353E-12 -.773E-04 0.412E+02 0.885E-13 0.878E+02 -.431E+02 -.234E-13 -.961E+02 0.178E+01 0.000E+00 0.831E+01 -.694E-03 -.492E-13 0.312E-03 0.899E+02 -.513E-13 -.918E+02 -.970E+02 -.122E-13 0.964E+02 0.710E+01 0.000E+00 -.463E+01 0.312E-06 -.625E-13 0.187E-03 0.541E+02 0.924E+01 0.149E+03 -.600E+02 -.939E+01 -.153E+03 0.585E+01 0.112E+00 0.375E+01 0.539E-03 0.492E-03 -.365E-03 0.541E+02 -.924E+01 0.149E+03 -.600E+02 0.939E+01 -.153E+03 0.585E+01 -.112E+00 0.375E+01 0.539E-03 -.492E-03 -.365E-03 -.883E+00 0.526E+02 0.303E+02 0.668E+00 -.579E+02 -.250E+02 0.190E+00 0.521E+01 -.524E+01 0.287E-03 0.406E-03 -.476E-03 -.883E+00 -.526E+02 0.303E+02 0.668E+00 0.579E+02 -.250E+02 0.190E+00 -.521E+01 -.524E+01 0.287E-03 -.406E-03 -.476E-03 -.422E+02 -.675E+01 0.731E+02 0.450E+02 0.511E+01 -.807E+02 -.277E+01 0.169E+01 0.757E+01 -.114E-03 0.241E-03 -.753E-03 -.422E+02 0.675E+01 0.731E+02 0.450E+02 -.511E+01 -.807E+02 -.277E+01 -.169E+01 0.757E+01 -.114E-03 -.241E-03 -.753E-03 0.202E+02 -.441E+02 -.184E+02 -.273E+02 0.475E+02 0.179E+02 0.707E+01 -.334E+01 0.524E+00 -.334E-03 0.116E-03 -.439E-03 0.202E+02 0.441E+02 -.184E+02 -.273E+02 -.475E+02 0.179E+02 0.707E+01 0.334E+01 0.524E+00 -.334E-03 -.116E-03 -.439E-03 -.638E+02 0.266E+02 -.672E+02 0.716E+02 -.256E+02 0.691E+02 -.780E+01 -.107E+01 -.188E+01 -.246E-03 -.174E-03 0.108E-03 -.638E+02 -.266E+02 -.672E+02 0.716E+02 0.256E+02 0.691E+02 -.780E+01 0.107E+01 -.188E+01 -.246E-03 0.174E-03 0.108E-03 -.480E+01 0.510E+02 0.529E+02 0.413E+01 -.548E+02 -.602E+02 0.720E+00 0.378E+01 0.731E+01 0.710E-03 0.297E-04 0.279E-03 -.480E+01 -.510E+02 0.529E+02 0.413E+01 0.548E+02 -.602E+02 0.720E+00 -.378E+01 0.731E+01 0.710E-03 -.297E-04 0.279E-03 0.893E+01 0.885E+02 0.979E+02 -.901E+01 -.965E+02 -.993E+02 0.112E+00 0.788E+01 0.135E+01 -.283E-03 0.818E-03 -.140E-03 0.893E+01 -.885E+02 0.979E+02 -.901E+01 0.965E+02 -.993E+02 0.112E+00 -.788E+01 0.135E+01 -.283E-03 -.818E-03 -.140E-03 -.151E+02 0.268E+01 0.138E+02 0.186E+02 -.148E+01 -.773E+01 -.349E+01 -.122E+01 -.601E+01 -.449E-03 0.360E-03 -.585E-03 -.151E+02 -.268E+01 0.138E+02 0.186E+02 0.148E+01 -.773E+01 -.349E+01 0.122E+01 -.601E+01 -.449E-03 -.360E-03 -.585E-03 -.356E+02 0.297E-12 -.218E+03 0.365E+02 0.279E-13 0.227E+03 -.837E+00 0.000E+00 -.846E+01 0.402E-03 -.209E-12 0.488E-03 -.939E+02 0.320E-12 -.553E+02 0.102E+03 0.184E-13 0.517E+02 -.780E+01 0.000E+00 0.359E+01 0.178E-03 -.197E-12 -.312E-03 0.437E+02 0.531E-13 0.530E+02 -.465E+02 0.799E-14 -.606E+02 0.273E+01 0.000E+00 0.763E+01 0.203E-03 -.669E-14 -.324E-03 -.397E+02 -.128E-13 -.180E+03 0.407E+02 -.158E-13 0.187E+03 -.923E+00 0.000E+00 -.697E+01 -.910E-03 -.551E-13 -.137E-03 0.933E+02 -.425E-13 -.115E+03 -.100E+03 0.255E-12 0.121E+03 0.666E+01 0.000E+00 -.522E+01 0.405E-03 0.459E-13 -.767E-03 -.105E+03 -.204E-12 -.537E+02 0.113E+03 -.638E-13 0.500E+02 -.767E+01 0.000E+00 0.369E+01 -.213E-03 -.129E-13 -.342E-03 -.506E+02 0.220E+02 0.965E+02 0.557E+02 -.244E+02 -.927E+02 -.510E+01 0.236E+01 -.382E+01 -.262E-03 -.278E-03 -.238E-03 -.506E+02 -.220E+02 0.965E+02 0.557E+02 0.244E+02 -.927E+02 -.510E+01 -.236E+01 -.382E+01 -.262E-03 0.278E-03 -.238E-03 0.200E+02 0.491E+02 0.193E+03 -.221E+02 -.553E+02 -.197E+03 0.211E+01 0.612E+01 0.399E+01 -.188E-03 -.153E-03 -.673E-04 0.200E+02 -.491E+02 0.193E+03 -.221E+02 0.553E+02 -.197E+03 0.211E+01 -.612E+01 0.399E+01 -.188E-03 0.153E-03 -.673E-04 0.632E+02 -.195E+02 -.165E+03 -.699E+02 0.177E+02 0.169E+03 0.670E+01 0.181E+01 -.435E+01 -.270E-03 -.268E-03 -.258E-03 0.632E+02 0.195E+02 -.165E+03 -.699E+02 -.177E+02 0.169E+03 0.670E+01 -.181E+01 -.435E+01 -.270E-03 0.268E-03 -.258E-03 -.931E+01 -.465E+02 -.163E+03 0.150E+02 0.499E+02 0.166E+03 -.572E+01 -.342E+01 -.390E+01 0.620E-03 0.141E-05 -.208E-03 -.931E+01 0.465E+02 -.163E+03 0.150E+02 -.499E+02 0.166E+03 -.572E+01 0.342E+01 -.390E+01 0.620E-03 -.141E-05 -.208E-03 0.437E+02 0.152E+02 -.190E+03 -.482E+02 -.125E+02 0.197E+03 0.447E+01 -.269E+01 -.630E+01 0.122E-03 -.201E-03 -.276E-03 0.437E+02 -.152E+02 -.190E+03 -.482E+02 0.125E+02 0.197E+03 0.447E+01 0.269E+01 -.630E+01 0.122E-03 0.201E-03 -.276E-03 -.117E+02 0.500E+02 -.133E+03 0.173E+02 -.532E+02 0.135E+03 -.560E+01 0.317E+01 -.215E+01 -.569E-03 0.386E-04 0.121E-03 -.117E+02 -.500E+02 -.133E+03 0.173E+02 0.532E+02 0.135E+03 -.560E+01 -.317E+01 -.215E+01 -.569E-03 -.386E-04 0.121E-03 0.178E+02 0.694E+02 0.167E+03 -.191E+02 -.769E+02 -.169E+03 0.129E+01 0.755E+01 0.169E+01 0.273E-04 -.287E-03 -.375E-04 0.178E+02 -.694E+02 0.167E+03 -.191E+02 0.769E+02 -.169E+03 0.129E+01 -.755E+01 0.169E+01 0.273E-04 0.287E-03 -.375E-04 0.458E+02 -.370E+02 0.197E+03 -.503E+02 0.419E+02 -.202E+03 0.441E+01 -.489E+01 0.434E+01 0.282E-03 -.495E-03 0.497E-04 0.458E+02 0.370E+02 0.197E+03 -.503E+02 -.419E+02 -.202E+03 0.441E+01 0.489E+01 0.434E+01 0.282E-03 0.495E-03 0.497E-04 -.171E+02 -.814E-13 0.146E+03 0.198E+02 -.888E-15 -.153E+03 -.278E+01 0.000E+00 0.679E+01 0.197E-03 -.951E-13 -.931E-03 0.643E+02 -.425E-13 -.206E+03 -.718E+02 -.219E-14 0.210E+03 0.753E+01 0.000E+00 -.392E+01 0.178E-04 -.605E-13 -.622E-03 0.848E+02 0.283E-12 0.522E+02 -.930E+02 -.469E-13 -.527E+02 0.821E+01 0.000E+00 0.563E+00 -.913E-04 -.640E-13 -.467E-03 -.809E+02 0.131E-12 -.210E+03 0.872E+02 -.996E-14 0.215E+03 -.634E+01 0.000E+00 -.563E+01 -.629E-03 -.400E-14 0.892E-03 ----------------------------------------------------------------------------------------------- 0.674E+02 0.445E-10 0.130E+03 0.469E-12 0.132E-12 -.168E-11 -.674E+02 0.000E+00 -.130E+03 -.226E-01 -.106E-12 -.113E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.95079 8.02780 1.54851 -0.001118 0.000000 -0.005329 4.45515 8.02780 4.07912 0.003523 0.000000 -0.004936 5.58806 13.20221 4.56208 -0.001200 -0.009669 0.010713 5.58806 2.85339 4.56208 -0.001200 0.009669 0.010713 0.02166 0.00000 4.20763 0.003870 0.000000 -0.007487 3.41316 0.00000 1.34401 0.002996 0.000000 0.000621 2.87119 4.95037 2.17843 0.012577 0.004150 0.001996 2.87119 11.10523 2.17843 0.012577 -0.004150 0.001996 8.87787 12.17662 3.26208 -0.008104 -0.003271 0.009005 8.87787 3.87898 3.26208 -0.008104 0.003271 0.009005 1.39794 12.19444 7.97820 0.001758 -0.013043 0.001364 1.39794 3.86116 7.97820 0.001758 0.013043 0.001364 8.39372 0.00000 8.23491 0.007107 0.000000 -0.009826 3.46180 8.02780 7.97506 -0.010348 0.000000 -0.009866 6.16812 11.79831 8.21119 -0.014412 -0.014090 -0.006564 6.16812 4.25729 8.21119 -0.014412 0.014090 -0.006564 8.53336 13.35127 6.15862 -0.061853 0.019217 0.008004 8.53336 2.70433 6.15862 -0.061853 -0.019217 0.008004 3.78671 10.75312 5.93991 0.048818 -0.036043 0.044006 3.78671 5.30248 5.93991 0.048818 0.036043 0.044006 8.52575 13.28333 9.90360 -0.033066 0.015307 -0.044824 8.52575 2.77227 9.90360 -0.033066 -0.015307 -0.044824 3.56839 10.76236 9.81360 -0.046959 -0.012821 0.078168 3.56839 5.29324 9.81360 -0.046959 0.012821 0.078168 1.38036 8.02780 2.77746 -0.001070 0.000000 -0.002950 7.55306 8.02780 4.89759 -0.001034 0.000000 0.004129 2.76567 14.11967 3.69270 0.005488 0.000689 0.005965 2.76567 1.93593 3.69270 0.005488 -0.000689 0.005965 6.45488 0.00000 1.99593 -0.014660 0.000000 0.015752 0.41201 0.00000 1.02718 -0.003488 0.000000 -0.001176 5.69344 5.71233 1.17134 -0.006029 -0.010494 0.008356 5.69344 10.34327 1.17134 -0.006029 0.010494 0.008356 4.75717 11.65486 6.59653 0.024251 0.022522 0.024462 4.75717 4.40074 6.59653 0.024251 -0.022522 0.024462 9.49838 12.27986 6.44502 0.003594 -0.007194 0.013382 9.49838 3.77574 6.44502 0.003594 0.007194 0.013382 7.19136 13.05041 6.66227 0.047705 -0.007578 0.002623 7.19136 3.00519 6.66227 0.047705 0.007578 0.002623 9.03272 14.67955 6.61248 0.003201 0.006984 0.017023 9.03272 1.37605 6.61248 0.003201 -0.006984 0.017023 3.95591 9.35665 6.39849 -0.012555 -0.001110 0.010163 3.95591 6.69895 6.39849 -0.012555 0.001110 0.010163 2.38247 11.23226 6.19272 -0.025814 0.013474 -0.004618 2.38247 4.82334 6.19272 -0.025814 -0.013474 -0.004618 8.42210 13.47985 4.63206 0.004620 -0.017132 -0.048051 8.42210 2.57575 4.63206 0.004620 0.017132 -0.048051 4.03779 10.77990 4.46220 -0.017481 0.019988 -0.064077 4.03779 5.27570 4.46220 -0.017481 -0.019988 -0.064077 1.48648 8.02780 7.12276 0.008658 0.000000 0.026818 7.80619 10.48706 3.19320 0.061756 0.062540 0.011769 7.80619 5.56854 3.19320 0.061756 -0.062540 0.011769 2.08902 14.03423 7.10828 -0.003057 -0.011895 0.005670 2.08902 2.02137 7.10828 -0.003057 0.011895 0.005670 7.31181 10.12428 7.50792 -0.034258 0.006395 -0.017078 7.31181 5.93132 7.50792 -0.034258 -0.006395 -0.017078 0.80850 10.99407 4.00972 -0.050148 0.032463 -0.058384 0.80850 5.06153 4.00972 -0.050148 -0.032463 -0.058384 2.97452 11.99238 9.15802 0.010432 0.011302 -0.009166 2.97452 4.06322 9.15802 0.010432 -0.011302 -0.009166 7.74922 12.06898 9.43547 0.030016 0.029014 -0.011844 7.74922 3.98662 9.43547 0.030016 -0.029014 -0.011844 0.24799 13.24555 9.20963 -0.046495 -0.004570 0.012134 0.24799 2.81005 9.20963 -0.046495 0.004570 0.012134 7.77538 14.50970 9.38165 0.014299 -0.056477 0.002506 7.77538 1.54590 9.38165 0.014299 0.056477 0.002506 2.85429 9.56689 9.15016 0.008077 0.016066 0.003470 2.85429 6.48871 9.15016 0.008077 -0.016066 0.003470 5.00438 10.71076 9.42259 0.021058 -0.005884 -0.013987 5.00438 5.34484 9.42259 0.021058 0.005884 -0.013987 8.64440 13.32633 11.33717 0.017950 0.003789 0.043542 8.64440 2.72927 11.33717 0.017950 -0.003789 0.043542 3.36485 10.74533 11.23654 0.011718 -0.011091 -0.052140 3.36485 5.31027 11.23654 0.011718 0.011091 -0.052140 5.35490 8.02780 8.69382 -0.033753 0.000000 0.096271 6.51212 0.00000 7.33218 0.019205 0.000000 0.001624 0.74421 0.00000 8.82505 -0.025659 0.000000 -0.044787 0.58936 2.95801 2.00809 -0.029652 0.029177 -0.015854 0.58936 13.09759 2.00809 -0.029652 -0.029177 -0.015854 5.28669 13.62671 8.71997 -0.008871 0.012570 0.017800 5.28669 2.42889 8.71997 -0.008871 -0.012570 0.017800 0.42572 10.39030 8.62869 0.005617 0.008641 0.010462 0.42572 5.66530 8.62869 0.005617 -0.008641 0.010462 7.28982 3.11549 2.06829 -0.008326 0.004818 0.001860 7.28982 12.94011 2.06829 -0.008326 -0.004818 0.001860 5.33734 0.00000 4.81877 -0.018524 0.000000 -0.003209 0.93760 0.00000 11.40478 0.037020 0.000000 0.043365 1.25958 8.02780 6.18107 -0.023245 0.000000 0.000052 0.65780 8.02780 7.63088 0.001454 0.000000 -0.017713 6.95464 10.45401 2.65408 -0.039474 -0.019097 -0.034165 6.95464 5.60159 2.65408 -0.039474 0.019097 -0.034165 7.76424 9.77501 3.89104 -0.001137 -0.034401 0.014422 7.76424 6.28059 3.89104 -0.001137 0.034401 0.014422 2.39283 13.84285 6.19909 0.003255 0.000726 -0.009081 2.39283 2.21275 6.19909 0.003255 -0.000726 -0.009081 1.19712 14.45155 7.00617 0.003468 0.005493 -0.000309 1.19712 1.60405 7.00617 0.003468 -0.005493 -0.000309 8.26821 10.24262 7.70919 0.039343 0.004419 0.010117 8.26821 5.81298 7.70919 0.039343 -0.004419 0.010117 7.25001 9.68366 6.63976 0.016092 0.002529 0.011798 7.25001 6.37194 6.63976 0.016092 -0.002529 0.011798 0.80080 10.02209 3.85282 0.010727 -0.024237 0.011446 0.80080 6.03351 3.85282 0.010727 0.024237 0.011446 1.31888 11.14727 4.87041 0.026432 -0.005894 0.043488 1.31888 4.90833 4.87041 0.026432 0.005894 0.043488 5.47173 8.02780 9.65913 -0.017617 0.000000 -0.057344 6.23979 8.02780 8.30318 0.070655 0.000000 -0.050459 6.16587 0.00000 6.41489 -0.007341 0.000000 0.013071 0.89306 0.00000 9.82240 -0.008095 0.000000 0.011308 5.73604 0.00000 7.91677 0.002295 0.000000 -0.008703 1.61878 0.00000 8.41039 0.021574 0.000000 0.011343 1.34711 2.59974 2.57705 0.024554 -0.016310 0.016293 1.34711 13.45586 2.57705 0.024554 0.016310 0.016293 0.31663 2.14688 1.49661 -0.003451 -0.013083 -0.009851 0.31663 13.90872 1.49661 -0.003451 0.013083 -0.009851 4.50125 13.41961 9.27033 0.003924 -0.016445 -0.012704 4.50125 2.63599 9.27033 0.003924 0.016445 -0.012704 6.00539 14.06252 9.25010 0.003758 -0.002782 -0.008515 6.00539 1.99308 9.25010 0.003758 0.002782 -0.008515 9.50871 10.70554 9.40075 0.000431 -0.004706 -0.005313 9.50871 5.35006 9.40075 0.000431 0.004706 -0.005313 1.26394 9.92599 8.97068 0.003156 0.001900 -0.004415 1.26394 6.12961 8.97068 0.003156 -0.001900 -0.004415 7.11207 2.16888 1.83968 0.003859 0.000485 0.004319 7.11207 13.88672 1.83968 0.003859 -0.000485 0.004319 6.72818 3.71096 1.51515 -0.001199 0.003702 -0.003770 6.72818 12.34464 1.51515 -0.001199 -0.003702 -0.003770 5.69112 0.00000 3.88446 0.000018 0.000000 -0.009722 0.08922 0.00000 11.87881 -0.013318 0.000000 -0.009824 4.36323 0.00000 4.73018 0.016859 0.000000 0.002407 1.64649 0.00000 12.06570 -0.052749 0.000000 -0.026661 ----------------------------------------------------------------------------------- total drift: -0.016172 0.000000 0.009554 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4745511030 eV energy without entropy= -680.4745511030 energy(sigma->0) = -680.47455110 d Force = 0.1267475E-04[-0.102E-02, 0.105E-02] d Energy = 0.4220246E-04-0.295E-04 d Force = 0.1568841E+02[ 0.157E+02, 0.157E+02] d Ewald = 0.1568840E+02 0.864E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1429911E-02 (-0.7198575E-01) number of electron 560.0000003 magnetization augmentation part 34.9626268 magnetization free energy = -0.670944049988E+03 energy without entropy= -0.670944049988E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1398584E-02 (-0.1537846E-02) number of electron 560.0000003 magnetization augmentation part 34.9629000 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9311 0.9311 free energy = -0.670945448572E+03 energy without entropy= -0.670945448572E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.7634525E-04 (-0.3092234E-04) number of electron 560.0000003 magnetization augmentation part 34.9627294 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4098 1.0527 1.7668 free energy = -0.670945372227E+03 energy without entropy= -0.670945372227E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.5845308E-05 (-0.2677604E-04) number of electron 560.0000003 magnetization augmentation part 34.9624965 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3109 1.9813 0.9757 0.9757 free energy = -0.670945366381E+03 energy without entropy= -0.670945366381E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1114589E-05 (-0.4675119E-05) number of electron 560.0000003 magnetization augmentation part 34.9624965 magnetization free energy = -0.670945367496E+03 energy without entropy= -0.670945367496E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0867 2 -39.8024 3 -39.5939 4 -39.5939 5 -39.9277 6 -40.5866 7 -40.4985 8 -40.4985 9 -44.2215 10 -44.2215 11 -42.4048 12 -42.4048 13 -42.3415 14 -42.3639 15 -42.3202 16 -42.3202 17 -99.0902 18 -99.0902 19 -98.7288 20 -98.7288 21 -97.1140 22 -97.1140 23 -97.2115 24 -97.2115 25 -98.1682 26 -98.3616 27 -98.1932 28 -98.1932 29 -98.1029 30 -97.5082 31 -98.1207 32 -98.1207 33 -78.2674 34 -78.2674 35 -78.5467 36 -78.5467 37 -78.5299 38 -78.5299 39 -78.7034 40 -78.7034 41 -78.2724 42 -78.2724 43 -78.4204 44 -78.4204 45 -78.9855 46 -78.9855 47 -78.2575 48 -78.2575 49 -79.3896 50 -80.3081 51 -80.3081 52 -78.9244 53 -78.9244 54 -79.0177 55 -79.0177 56 -79.9940 57 -79.9940 58 -77.0236 59 -77.0236 60 -76.8905 61 -76.8905 62 -76.8428 63 -76.8428 64 -76.9977 65 -76.9977 66 -77.1932 67 -77.1932 68 -76.9305 69 -76.9305 70 -76.1944 71 -76.1944 72 -76.2761 73 -76.2761 74 -78.5338 75 -78.6488 76 -77.9759 77 -80.2182 78 -80.2182 79 -78.1556 80 -78.1556 81 -78.5339 82 -78.5339 83 -80.3699 84 -80.3699 85 -79.5898 86 -77.9364 87 -43.4507 88 -43.2204 89 -43.3327 90 -43.3327 91 -43.5453 92 -43.5453 93 -42.7894 94 -42.7894 95 -42.4290 96 -42.4290 97 -42.4284 98 -42.4284 99 -42.9015 100 -42.9015 101 -43.6473 102 -43.6473 103 -42.6598 104 -42.6598 105 -42.3420 106 -42.5000 107 -42.3638 108 -40.8555 109 -42.5878 110 -42.2724 111 -43.2351 112 -43.2351 113 -43.4110 114 -43.4110 115 -41.7426 116 -41.7426 117 -41.4505 118 -41.4505 119 -42.1568 120 -42.1568 121 -41.3538 122 -41.3538 123 -43.6892 124 -43.6892 125 -43.7903 126 -43.7903 127 -42.9295 128 -41.7284 129 -43.4559 130 -42.0049 E-fermi : -2.6589 XC(G=0): -3.8745 alpha+bet : -3.0568 Fermi energy: -2.6589293094 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7875 2.00000 2 -33.3016 2.00000 3 -33.2206 2.00000 4 -33.2205 2.00000 5 -32.6437 2.00000 6 -32.5300 2.00000 7 -32.3364 2.00000 8 -32.3359 2.00000 9 -27.5233 2.00000 10 -27.5163 2.00000 11 -27.1032 2.00000 12 -27.0953 2.00000 13 -25.5693 2.00000 14 -25.5630 2.00000 15 -25.4527 2.00000 16 -25.4471 2.00000 17 -25.0070 2.00000 18 -25.0051 2.00000 19 -24.8026 2.00000 20 -24.7997 2.00000 21 -24.7663 2.00000 22 -24.7644 2.00000 23 -24.5179 2.00000 24 -24.5162 2.00000 25 -24.2616 2.00000 26 -24.1069 2.00000 27 -23.7506 2.00000 28 -23.7203 2.00000 29 -23.6969 2.00000 30 -23.6815 2.00000 31 -23.4119 2.00000 32 -23.3583 2.00000 33 -23.3505 2.00000 34 -23.3223 2.00000 35 -23.3180 2.00000 36 -23.2601 2.00000 37 -23.2099 2.00000 38 -23.1950 2.00000 39 -23.0946 2.00000 40 -23.0877 2.00000 41 -23.0156 2.00000 42 -22.9570 2.00000 43 -22.9063 2.00000 44 -22.8918 2.00000 45 -22.8432 2.00000 46 -22.7714 2.00000 47 -22.7704 2.00000 48 -22.7520 2.00000 49 -22.7508 2.00000 50 -22.3976 2.00000 51 -21.4975 2.00000 52 -21.4879 2.00000 53 -21.4146 2.00000 54 -21.4082 2.00000 55 -21.3602 2.00000 56 -21.3456 2.00000 57 -21.3286 2.00000 58 -21.3093 2.00000 59 -21.2721 2.00000 60 -21.2606 2.00000 61 -21.2457 2.00000 62 -21.2293 2.00000 63 -17.9925 2.00000 64 -17.8957 2.00000 65 -17.8267 2.00000 66 -17.7733 2.00000 67 -17.7560 2.00000 68 -17.6743 2.00000 69 -17.6559 2.00000 70 -17.3038 2.00000 71 -17.2281 2.00000 72 -17.1788 2.00000 73 -17.1367 2.00000 74 -16.8296 2.00000 75 -16.7839 2.00000 76 -16.7635 2.00000 77 -16.7370 2.00000 78 -16.7221 2.00000 79 -16.7137 2.00000 80 -16.6500 2.00000 81 -16.6483 2.00000 82 -16.5400 2.00000 83 -16.1706 2.00000 84 -16.1599 2.00000 85 -16.0717 2.00000 86 -16.0650 2.00000 87 -16.0307 2.00000 88 -16.0121 2.00000 89 -15.8985 2.00000 90 -15.8809 2.00000 91 -15.8589 2.00000 92 -15.8511 2.00000 93 -15.8397 2.00000 94 -15.8344 2.00000 95 -13.4830 2.00000 96 -13.3279 2.00000 97 -13.2086 2.00000 98 -13.1244 2.00000 99 -12.9975 2.00000 100 -12.8280 2.00000 101 -12.6610 2.00000 102 -12.5649 2.00000 103 -12.4189 2.00000 104 -12.3709 2.00000 105 -12.2492 2.00000 106 -12.2320 2.00000 107 -12.1885 2.00000 108 -12.0510 2.00000 109 -11.8476 2.00000 110 -11.8339 2.00000 111 -11.7377 2.00000 112 -11.6734 2.00000 113 -11.6631 2.00000 114 -11.6069 2.00000 115 -11.5467 2.00000 116 -11.3554 2.00000 117 -11.3243 2.00000 118 -11.1618 2.00000 119 -11.0979 2.00000 120 -11.0311 2.00000 121 -10.9659 2.00000 122 -10.9530 2.00000 123 -10.8917 2.00000 124 -10.8498 2.00000 125 -10.7636 2.00000 126 -10.7543 2.00000 127 -10.7011 2.00000 128 -10.6598 2.00000 129 -10.5962 2.00000 130 -10.5866 2.00000 131 -10.5003 2.00000 132 -10.4148 2.00000 133 -10.4096 2.00000 134 -10.2104 2.00000 135 -10.1659 2.00000 136 -10.0983 2.00000 137 -10.0836 2.00000 138 -10.0529 2.00000 139 -9.9609 2.00000 140 -9.9281 2.00000 141 -9.6997 2.00000 142 -9.6611 2.00000 143 -9.5406 2.00000 144 -9.4225 2.00000 145 -9.3733 2.00000 146 -9.3714 2.00000 147 -9.3511 2.00000 148 -9.2809 2.00000 149 -9.2404 2.00000 150 -8.9931 2.00000 151 -8.9721 2.00000 152 -8.9089 2.00000 153 -8.8940 2.00000 154 -8.6962 2.00000 155 -8.4010 2.00000 156 -8.3650 2.00000 157 -8.3441 2.00000 158 -8.3157 2.00000 159 -8.2239 2.00000 160 -8.1696 2.00000 161 -8.0492 2.00000 162 -8.0062 2.00000 163 -7.9685 2.00000 164 -7.9001 2.00000 165 -7.8934 2.00000 166 -7.8450 2.00000 167 -7.8111 2.00000 168 -7.7785 2.00000 169 -7.7469 2.00000 170 -7.6656 2.00000 171 -7.6621 2.00000 172 -7.5898 2.00000 173 -7.5121 2.00000 174 -7.4605 2.00000 175 -7.4528 2.00000 176 -7.3394 2.00000 177 -7.3355 2.00000 178 -7.2961 2.00000 179 -7.2944 2.00000 180 -7.2473 2.00000 181 -7.2298 2.00000 182 -7.2034 2.00000 183 -7.1826 2.00000 184 -7.1103 2.00000 185 -7.0746 2.00000 186 -7.0668 2.00000 187 -7.0055 2.00000 188 -6.9857 2.00000 189 -6.9282 2.00000 190 -6.9084 2.00000 191 -6.9066 2.00000 192 -6.8360 2.00000 193 -6.7637 2.00000 194 -6.7119 2.00000 195 -6.7064 2.00000 196 -6.6484 2.00000 197 -6.6158 2.00000 198 -6.5414 2.00000 199 -6.4467 2.00000 200 -6.4305 2.00000 201 -6.4233 2.00000 202 -6.3384 2.00000 203 -6.2408 2.00000 204 -6.2235 2.00000 205 -6.2006 2.00000 206 -6.1259 2.00000 207 -6.1194 2.00000 208 -6.0900 2.00000 209 -6.0774 2.00000 210 -6.0659 2.00000 211 -6.0509 2.00000 212 -6.0208 2.00000 213 -6.0194 2.00000 214 -6.0130 2.00000 215 -6.0089 2.00000 216 -5.9702 2.00000 217 -5.9436 2.00000 218 -5.9382 2.00000 219 -5.9145 2.00000 220 -5.8857 2.00000 221 -5.8823 2.00000 222 -5.8815 2.00000 223 -5.8241 2.00000 224 -5.8065 2.00000 225 -5.7824 2.00000 226 -5.7765 2.00000 227 -5.7537 2.00000 228 -5.7366 2.00000 229 -5.6977 2.00000 230 -5.6852 2.00000 231 -5.6580 2.00000 232 -5.6375 2.00000 233 -5.6333 2.00000 234 -5.5438 2.00000 235 -5.5167 2.00000 236 -5.4688 2.00000 237 -5.4104 2.00000 238 -5.3243 2.00000 239 -5.2941 2.00000 240 -5.2611 2.00000 241 -5.2122 2.00000 242 -5.1887 2.00000 243 -5.1616 2.00000 244 -5.1447 2.00000 245 -5.1381 2.00000 246 -5.1030 2.00000 247 -5.0967 2.00000 248 -5.0878 2.00000 249 -5.0636 2.00000 250 -5.0449 2.00000 251 -5.0256 2.00000 252 -5.0165 2.00000 253 -4.9948 2.00000 254 -4.9927 2.00000 255 -4.9752 2.00000 256 -4.9249 2.00000 257 -4.8734 2.00000 258 -4.8274 2.00000 259 -4.8120 2.00000 260 -4.7874 2.00000 261 -4.7862 2.00000 262 -4.7411 2.00000 263 -4.7285 2.00000 264 -4.6960 2.00000 265 -4.6774 2.00000 266 -4.5718 2.00000 267 -4.4631 2.00000 268 -4.3407 2.00000 269 -3.9011 2.00000 270 -3.7298 2.00000 271 -3.6136 2.00000 272 -3.4741 2.00000 273 -3.1390 2.00000 274 -3.0857 2.00000 275 -3.0851 2.00000 276 -3.0558 2.00000 277 -3.0333 2.00000 278 -2.9523 2.00000 279 -2.9268 2.00000 280 -2.9084 2.00000 281 -0.5629 0.00000 282 0.2204 0.00000 283 0.2557 0.00000 284 0.6994 0.00000 285 1.1217 0.00000 286 1.1763 0.00000 287 1.1989 0.00000 288 1.3623 0.00000 289 1.4659 0.00000 290 1.5466 0.00000 291 1.7287 0.00000 292 1.7581 0.00000 293 1.8157 0.00000 294 1.8550 0.00000 295 1.9803 0.00000 296 2.0422 0.00000 297 2.0856 0.00000 298 2.1854 0.00000 299 2.2375 0.00000 300 2.2601 0.00000 301 2.3506 0.00000 302 2.3814 0.00000 303 2.4416 0.00000 304 2.4689 0.00000 305 2.5765 0.00000 306 2.6358 0.00000 307 2.6964 0.00000 308 2.7801 0.00000 309 2.7886 0.00000 310 2.8042 0.00000 311 2.8555 0.00000 312 2.8707 0.00000 313 2.9093 0.00000 314 2.9670 0.00000 315 3.0505 0.00000 316 3.0572 0.00000 317 3.1396 0.00000 318 3.1647 0.00000 319 3.1806 0.00000 320 3.1977 0.00000 321 3.2864 0.00000 322 3.2906 0.00000 323 3.3374 0.00000 324 3.3803 0.00000 325 3.4243 0.00000 326 3.4292 0.00000 327 3.5010 0.00000 328 3.5076 0.00000 329 3.5544 0.00000 330 3.5558 0.00000 331 3.6145 0.00000 332 3.6699 0.00000 333 3.6727 0.00000 334 3.7193 0.00000 335 3.7264 0.00000 336 3.7539 0.00000 337 3.7874 0.00000 338 3.8287 0.00000 339 3.8742 0.00000 340 3.8905 0.00000 341 3.9337 0.00000 342 3.9392 0.00000 343 3.9882 0.00000 344 4.0140 0.00000 345 4.0280 0.00000 346 4.0493 0.00000 347 4.0540 0.00000 348 4.0847 0.00000 349 4.1213 0.00000 350 4.1364 0.00000 351 4.1775 0.00000 352 4.1780 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7875 2.00000 2 -33.3016 2.00000 3 -33.2206 2.00000 4 -33.2205 2.00000 5 -32.6437 2.00000 6 -32.5300 2.00000 7 -32.3364 2.00000 8 -32.3359 2.00000 9 -27.5232 2.00000 10 -27.5162 2.00000 11 -27.1033 2.00000 12 -27.0955 2.00000 13 -25.5686 2.00000 14 -25.5623 2.00000 15 -25.4534 2.00000 16 -25.4478 2.00000 17 -25.0071 2.00000 18 -25.0052 2.00000 19 -24.8026 2.00000 20 -24.7997 2.00000 21 -24.7664 2.00000 22 -24.7645 2.00000 23 -24.5175 2.00000 24 -24.5158 2.00000 25 -24.2616 2.00000 26 -24.1069 2.00000 27 -23.7500 2.00000 28 -23.7197 2.00000 29 -23.6993 2.00000 30 -23.6834 2.00000 31 -23.4112 2.00000 32 -23.3573 2.00000 33 -23.3479 2.00000 34 -23.3232 2.00000 35 -23.3173 2.00000 36 -23.2597 2.00000 37 -23.2099 2.00000 38 -23.1952 2.00000 39 -23.0923 2.00000 40 -23.0864 2.00000 41 -23.0155 2.00000 42 -22.9581 2.00000 43 -22.9088 2.00000 44 -22.8934 2.00000 45 -22.8431 2.00000 46 -22.7711 2.00000 47 -22.7702 2.00000 48 -22.7524 2.00000 49 -22.7515 2.00000 50 -22.3976 2.00000 51 -21.4946 2.00000 52 -21.4852 2.00000 53 -21.4036 2.00000 54 -21.4002 2.00000 55 -21.3636 2.00000 56 -21.3470 2.00000 57 -21.3376 2.00000 58 -21.3168 2.00000 59 -21.2735 2.00000 60 -21.2624 2.00000 61 -21.2458 2.00000 62 -21.2296 2.00000 63 -17.9959 2.00000 64 -17.8956 2.00000 65 -17.8268 2.00000 66 -17.7666 2.00000 67 -17.7565 2.00000 68 -17.6847 2.00000 69 -17.6627 2.00000 70 -17.3034 2.00000 71 -17.2277 2.00000 72 -17.1479 2.00000 73 -17.1347 2.00000 74 -16.8296 2.00000 75 -16.7836 2.00000 76 -16.7634 2.00000 77 -16.7363 2.00000 78 -16.7223 2.00000 79 -16.7154 2.00000 80 -16.6488 2.00000 81 -16.6477 2.00000 82 -16.5605 2.00000 83 -16.1697 2.00000 84 -16.1606 2.00000 85 -16.0732 2.00000 86 -16.0653 2.00000 87 -16.0313 2.00000 88 -16.0120 2.00000 89 -15.8977 2.00000 90 -15.8812 2.00000 91 -15.8588 2.00000 92 -15.8492 2.00000 93 -15.8404 2.00000 94 -15.8344 2.00000 95 -13.4351 2.00000 96 -13.2781 2.00000 97 -13.2001 2.00000 98 -13.1273 2.00000 99 -13.0580 2.00000 100 -12.9087 2.00000 101 -12.6576 2.00000 102 -12.5645 2.00000 103 -12.4157 2.00000 104 -12.3685 2.00000 105 -12.2505 2.00000 106 -12.2320 2.00000 107 -12.1892 2.00000 108 -12.0486 2.00000 109 -11.8705 2.00000 110 -11.8671 2.00000 111 -11.7557 2.00000 112 -11.6651 2.00000 113 -11.6281 2.00000 114 -11.5333 2.00000 115 -11.5307 2.00000 116 -11.3480 2.00000 117 -11.3311 2.00000 118 -11.1878 2.00000 119 -11.1094 2.00000 120 -11.0709 2.00000 121 -10.9383 2.00000 122 -10.9024 2.00000 123 -10.8941 2.00000 124 -10.8493 2.00000 125 -10.8011 2.00000 126 -10.7984 2.00000 127 -10.7441 2.00000 128 -10.6610 2.00000 129 -10.5825 2.00000 130 -10.5740 2.00000 131 -10.4493 2.00000 132 -10.4249 2.00000 133 -10.3832 2.00000 134 -10.1735 2.00000 135 -10.1641 2.00000 136 -10.0922 2.00000 137 -10.0870 2.00000 138 -10.0558 2.00000 139 -9.9740 2.00000 140 -9.9234 2.00000 141 -9.7189 2.00000 142 -9.6836 2.00000 143 -9.5506 2.00000 144 -9.4263 2.00000 145 -9.4124 2.00000 146 -9.3560 2.00000 147 -9.3165 2.00000 148 -9.2742 2.00000 149 -9.1348 2.00000 150 -9.0431 2.00000 151 -8.9783 2.00000 152 -8.9519 2.00000 153 -8.8904 2.00000 154 -8.6712 2.00000 155 -8.4478 2.00000 156 -8.4014 2.00000 157 -8.3717 2.00000 158 -8.2981 2.00000 159 -8.2178 2.00000 160 -8.1661 2.00000 161 -7.9908 2.00000 162 -7.9845 2.00000 163 -7.9593 2.00000 164 -7.9536 2.00000 165 -7.9189 2.00000 166 -7.8477 2.00000 167 -7.7774 2.00000 168 -7.7714 2.00000 169 -7.7405 2.00000 170 -7.6469 2.00000 171 -7.6371 2.00000 172 -7.5781 2.00000 173 -7.5031 2.00000 174 -7.4929 2.00000 175 -7.4797 2.00000 176 -7.4196 2.00000 177 -7.4019 2.00000 178 -7.2905 2.00000 179 -7.2404 2.00000 180 -7.2175 2.00000 181 -7.1795 2.00000 182 -7.1617 2.00000 183 -7.1258 2.00000 184 -7.0824 2.00000 185 -7.0648 2.00000 186 -7.0532 2.00000 187 -7.0271 2.00000 188 -6.9396 2.00000 189 -6.9381 2.00000 190 -6.9013 2.00000 191 -6.8973 2.00000 192 -6.8231 2.00000 193 -6.8192 2.00000 194 -6.7240 2.00000 195 -6.7230 2.00000 196 -6.6968 2.00000 197 -6.6698 2.00000 198 -6.5365 2.00000 199 -6.4526 2.00000 200 -6.4020 2.00000 201 -6.3500 2.00000 202 -6.3070 2.00000 203 -6.2752 2.00000 204 -6.2249 2.00000 205 -6.1903 2.00000 206 -6.1477 2.00000 207 -6.1148 2.00000 208 -6.0809 2.00000 209 -6.0505 2.00000 210 -6.0463 2.00000 211 -6.0302 2.00000 212 -6.0300 2.00000 213 -6.0229 2.00000 214 -6.0007 2.00000 215 -5.9966 2.00000 216 -5.9903 2.00000 217 -5.9778 2.00000 218 -5.9519 2.00000 219 -5.9279 2.00000 220 -5.9145 2.00000 221 -5.8705 2.00000 222 -5.8654 2.00000 223 -5.8539 2.00000 224 -5.8056 2.00000 225 -5.7943 2.00000 226 -5.7774 2.00000 227 -5.7601 2.00000 228 -5.7462 2.00000 229 -5.7131 2.00000 230 -5.6928 2.00000 231 -5.6792 2.00000 232 -5.6333 2.00000 233 -5.6085 2.00000 234 -5.5078 2.00000 235 -5.4885 2.00000 236 -5.4647 2.00000 237 -5.3966 2.00000 238 -5.3422 2.00000 239 -5.2853 2.00000 240 -5.2785 2.00000 241 -5.1908 2.00000 242 -5.1817 2.00000 243 -5.1737 2.00000 244 -5.1650 2.00000 245 -5.1587 2.00000 246 -5.1211 2.00000 247 -5.1182 2.00000 248 -5.1017 2.00000 249 -5.0856 2.00000 250 -5.0545 2.00000 251 -5.0432 2.00000 252 -5.0235 2.00000 253 -5.0154 2.00000 254 -4.9704 2.00000 255 -4.9192 2.00000 256 -4.9133 2.00000 257 -4.8800 2.00000 258 -4.8783 2.00000 259 -4.8252 2.00000 260 -4.7997 2.00000 261 -4.7751 2.00000 262 -4.7523 2.00000 263 -4.7302 2.00000 264 -4.6981 2.00000 265 -4.6851 2.00000 266 -4.5687 2.00000 267 -4.4621 2.00000 268 -4.3432 2.00000 269 -3.8499 2.00000 270 -3.6858 2.00000 271 -3.6577 2.00000 272 -3.5183 2.00000 273 -3.1421 2.00000 274 -3.0909 2.00000 275 -3.0815 2.00000 276 -3.0621 2.00000 277 -3.0097 2.00000 278 -2.9437 2.00000 279 -2.9394 2.00000 280 -2.9204 2.00000 281 -0.0702 0.00000 282 -0.0398 0.00000 283 0.5445 0.00000 284 0.7170 0.00000 285 0.7502 0.00000 286 0.9042 0.00000 287 0.9346 0.00000 288 1.2194 0.00000 289 1.6108 0.00000 290 1.7077 0.00000 291 1.7271 0.00000 292 1.7691 0.00000 293 1.8646 0.00000 294 1.8892 0.00000 295 1.9802 0.00000 296 2.0750 0.00000 297 2.1162 0.00000 298 2.1469 0.00000 299 2.2232 0.00000 300 2.3479 0.00000 301 2.3737 0.00000 302 2.4262 0.00000 303 2.5124 0.00000 304 2.5504 0.00000 305 2.5929 0.00000 306 2.6354 0.00000 307 2.6898 0.00000 308 2.6927 0.00000 309 2.7713 0.00000 310 2.7987 0.00000 311 2.8333 0.00000 312 2.8947 0.00000 313 2.9162 0.00000 314 3.0036 0.00000 315 3.0346 0.00000 316 3.0928 0.00000 317 3.1688 0.00000 318 3.1719 0.00000 319 3.2190 0.00000 320 3.2306 0.00000 321 3.2360 0.00000 322 3.2643 0.00000 323 3.2769 0.00000 324 3.3623 0.00000 325 3.3901 0.00000 326 3.4239 0.00000 327 3.4509 0.00000 328 3.4727 0.00000 329 3.5302 0.00000 330 3.5881 0.00000 331 3.6060 0.00000 332 3.6463 0.00000 333 3.6678 0.00000 334 3.7265 0.00000 335 3.7515 0.00000 336 3.7553 0.00000 337 3.7724 0.00000 338 3.8045 0.00000 339 3.8060 0.00000 340 3.8149 0.00000 341 3.8657 0.00000 342 3.8987 0.00000 343 3.9131 0.00000 344 3.9310 0.00000 345 3.9683 0.00000 346 4.0448 0.00000 347 4.0577 0.00000 348 4.0865 0.00000 349 4.1117 0.00000 350 4.1155 0.00000 351 4.1601 0.00000 352 4.1705 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.092 -0.000 0.001 -0.001 -0.000 0.001 -0.001 -1.092 -1.337 -0.000 0.003 -0.002 -0.000 0.003 -0.002 -0.000 -0.000 -18.259 -0.000 -0.000 -17.960 -0.000 -0.000 0.001 0.003 -0.000 -18.264 0.007 -0.000 -17.965 0.007 -0.001 -0.002 -0.000 0.007 -18.256 -0.000 0.007 -17.957 -0.000 -0.000 -17.960 -0.000 -0.000 -17.658 -0.000 -0.000 0.001 0.003 -0.000 -17.965 0.007 -0.000 -17.663 0.007 -0.001 -0.002 -0.000 0.007 -17.957 -0.000 0.007 -17.656 -0.000 -0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.000 -0.000 0.002 -0.000 0.000 0.002 -0.000 0.000 -0.003 -0.001 0.000 0.003 0.001 0.000 0.003 0.001 0.006 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.021 0.000 -0.047 0.022 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.196 0.000 -0.225 0.090 0.000 0.191 -0.076 0.000 0.000 -0.008 0.008 0.001 0.000 0.000 3.153 0.000 0.000 -1.140 0.000 0.000 0.056 -0.039 0.000 0.000 0.000 0.047 -0.225 0.000 2.612 0.367 0.000 -0.665 -0.295 0.000 0.000 -0.039 0.006 0.008 -0.021 0.090 0.000 0.367 3.164 0.000 -0.295 -1.133 0.000 0.000 -0.015 -0.025 -0.026 0.000 0.000 -1.140 0.000 0.000 1.139 0.000 0.000 -0.049 0.032 0.000 0.000 0.000 -0.047 0.191 0.000 -0.665 -0.295 0.000 0.727 0.225 0.000 0.000 0.030 -0.004 -0.007 0.022 -0.076 0.000 -0.295 -1.133 0.000 0.225 1.112 0.000 0.000 0.012 0.020 0.025 0.000 0.000 0.056 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.039 0.000 0.000 0.032 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.039 -0.015 0.000 0.030 0.012 0.000 0.000 0.005 -0.001 -0.001 -0.004 0.008 0.000 0.006 -0.025 0.000 -0.004 0.020 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.008 -0.026 0.000 -0.007 0.025 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130502 Edisp (eV): -9.52941 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127439.82613126740.03386************ -0.00000 -0.00000 709.48482 Hartree136441.70971136433.43807************ -0.00000 -0.00000 440.67430 E(xc) -2505.60195 -2509.45506 -2506.61788 0.00000 -0.00000 2.13073 Local ************************254758.68457 0.00000 0.00000 -1100.97207 n-local -683.11243 -691.98573 -680.78628 -0.00000 -0.00000 -2.78470 augment 154.34134 170.09084 156.03737 -0.00000 0.00000 -2.60264 Kinetic 10154.48192 10375.01615 10179.65619 0.00000 0.00000 -46.19899 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.70552 -11.20168 -8.36210 -0.00000 -0.00000 0.41945 ------------------------------------------------------------------------------------- Total -5.32316 -5.88697 -3.34854 0.00000 0.00000 0.15091 in kB -2.21289 -2.44727 -1.39202 0.00000 0.00000 0.06273 external pressure = -2.02 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.604E+02 0.651E-11 0.133E+04 0.598E+02 -.249E-12 -.133E+04 0.596E+00 0.000E+00 -.136E+01 -.191E-02 0.117E-11 0.462E-02 -.507E+02 -.471E-11 0.873E+03 0.502E+02 0.881E-13 -.870E+03 0.514E+00 0.000E+00 -.319E+01 -.337E-03 0.992E-12 0.336E-02 0.868E+02 -.649E+02 0.670E+03 -.870E+02 0.644E+02 -.667E+03 0.128E+00 0.399E+00 -.242E+01 -.240E-03 -.131E-02 0.616E-03 0.868E+02 0.649E+02 0.670E+03 -.870E+02 -.644E+02 -.667E+03 0.128E+00 -.399E+00 -.242E+01 -.240E-03 0.131E-02 0.616E-03 -.835E+02 -.237E-11 0.773E+03 0.832E+02 -.398E-11 -.772E+03 0.335E+00 0.000E+00 -.608E+00 0.105E-02 -.970E-12 0.964E-03 -.605E+02 -.105E-11 0.135E+04 0.592E+02 -.165E-12 -.134E+04 0.131E+01 0.000E+00 -.253E+01 0.645E-03 -.200E-11 -.499E-03 -.648E+01 -.449E+02 0.135E+04 0.762E+01 0.454E+02 -.135E+04 -.104E+01 -.438E+00 -.306E+01 0.102E-02 0.182E-02 0.156E-02 -.648E+01 0.449E+02 0.135E+04 0.762E+01 -.454E+02 -.135E+04 -.104E+01 0.438E+00 -.306E+01 0.102E-02 -.182E-02 0.156E-02 -.473E+01 0.213E+02 0.230E+03 0.444E+01 -.206E+02 -.229E+03 0.282E+00 -.653E+00 -.107E+01 0.537E-04 -.120E-03 0.279E-03 -.473E+01 -.213E+02 0.230E+03 0.444E+01 0.206E+02 -.229E+03 0.282E+00 0.653E+00 -.107E+01 0.537E-04 0.120E-03 0.279E-03 -.137E+02 0.639E+01 -.130E+03 0.137E+02 -.579E+01 0.132E+03 0.464E-01 -.605E+00 -.193E+01 0.326E-03 -.175E-03 0.118E-03 -.137E+02 -.639E+01 -.130E+03 0.137E+02 0.579E+01 0.132E+03 0.464E-01 0.605E+00 -.193E+01 0.326E-03 0.175E-03 0.118E-03 0.112E+02 -.497E-12 -.152E+03 -.115E+02 -.108E-11 0.153E+03 0.301E+00 0.000E+00 -.158E+01 -.313E-03 0.145E-12 0.777E-04 0.527E+01 -.112E-11 -.136E+03 -.494E+01 0.200E-12 0.137E+03 -.343E+00 0.000E+00 -.123E+01 -.136E-03 0.290E-12 -.512E-03 -.584E+00 0.193E+02 -.151E+03 0.314E+00 -.192E+02 0.153E+03 0.243E+00 -.126E+00 -.190E+01 0.114E-03 -.660E-04 -.851E-04 -.584E+00 -.193E+02 -.151E+03 0.314E+00 0.192E+02 0.153E+03 0.243E+00 0.126E+00 -.190E+01 0.114E-03 0.660E-04 -.851E-04 0.627E+01 0.274E+02 0.778E+02 -.649E+01 -.294E+02 -.738E+02 0.198E+00 0.203E+01 -.408E+01 -.225E-02 0.134E-02 0.138E-03 0.627E+01 -.274E+02 0.778E+02 -.649E+01 0.294E+02 -.738E+02 0.198E+00 -.203E+01 -.408E+01 -.225E-02 -.134E-02 0.138E-03 -.229E+01 0.127E+02 0.109E+03 0.369E+01 -.134E+02 -.108E+03 -.135E+01 0.603E+00 -.533E+00 0.103E-02 -.142E-02 0.224E-02 -.229E+01 -.127E+02 0.109E+03 0.369E+01 0.134E+02 -.108E+03 -.135E+01 -.603E+00 -.533E+00 0.103E-02 0.142E-02 0.224E-02 0.220E+02 0.432E+02 -.858E+03 -.204E+02 -.438E+02 0.865E+03 -.167E+01 0.536E+00 -.696E+01 -.227E-02 -.541E-03 -.780E-03 0.220E+02 -.432E+02 -.858E+03 -.204E+02 0.438E+02 0.865E+03 -.167E+01 -.536E+00 -.696E+01 -.227E-02 0.541E-03 -.780E-03 -.800E+01 0.162E+02 -.845E+03 0.878E+01 -.148E+02 0.853E+03 -.835E+00 -.137E+01 -.770E+01 -.818E-03 0.600E-04 0.121E-02 -.800E+01 -.162E+02 -.845E+03 0.878E+01 0.148E+02 0.853E+03 -.835E+00 0.137E+01 -.770E+01 -.818E-03 -.600E-04 0.121E-02 0.120E+02 -.157E-11 0.866E+03 -.119E+02 -.578E-13 -.866E+03 -.170E+00 0.000E+00 0.120E+00 0.516E-03 0.103E-11 0.350E-02 -.646E+02 -.319E-11 0.287E+03 0.647E+02 -.995E-12 -.286E+03 -.150E+00 0.000E+00 -.774E+00 -.292E-02 0.581E-12 0.564E-03 -.488E+02 -.546E+02 0.622E+03 0.492E+02 0.548E+02 -.621E+03 -.326E+00 -.235E+00 -.686E+00 0.102E-02 -.187E-03 0.440E-03 -.488E+02 0.546E+02 0.622E+03 0.492E+02 -.548E+02 -.621E+03 -.326E+00 0.235E+00 -.686E+00 0.102E-02 0.187E-03 0.440E-03 0.133E+02 -.818E-12 0.100E+04 -.128E+02 -.224E-12 -.100E+04 -.627E+00 0.000E+00 0.582E+00 -.173E-03 -.160E-11 -.646E-03 0.279E+02 -.538E-12 0.110E+04 -.284E+02 -.132E-12 -.110E+04 0.554E+00 0.000E+00 0.618E+00 0.912E-03 -.144E-11 -.836E-03 0.483E+02 -.330E+02 0.110E+04 -.489E+02 0.334E+02 -.110E+04 0.518E+00 -.421E+00 0.104E+01 -.366E-04 -.689E-03 0.182E-02 0.483E+02 0.330E+02 0.110E+04 -.489E+02 -.334E+02 -.110E+04 0.518E+00 0.421E+00 0.104E+01 -.366E-04 0.689E-03 0.182E-02 -.144E+03 -.138E+03 -.143E+03 0.170E+03 0.166E+03 0.161E+03 -.261E+02 -.284E+02 -.183E+02 0.408E-03 -.284E-03 0.852E-03 -.144E+03 0.138E+03 -.143E+03 0.170E+03 -.166E+03 0.161E+03 -.261E+02 0.284E+02 -.183E+02 0.408E-03 0.284E-03 0.852E-03 -.128E+03 0.246E+03 -.298E+02 0.155E+03 -.282E+03 0.357E+02 -.272E+02 0.359E+02 -.581E+01 -.286E-03 0.132E-03 0.686E-03 -.128E+03 -.246E+03 -.298E+02 0.155E+03 0.282E+03 0.357E+02 -.272E+02 -.359E+02 -.581E+01 -.286E-03 -.132E-03 0.686E-03 0.235E+03 0.645E+02 -.130E+03 -.277E+03 -.711E+02 0.146E+03 0.425E+02 0.665E+01 -.159E+02 -.203E-03 0.196E-03 0.105E-02 0.235E+03 -.645E+02 -.130E+03 -.277E+03 0.711E+02 0.146E+03 0.425E+02 -.665E+01 -.159E+02 -.203E-03 -.196E-03 0.105E-02 -.884E+02 -.200E+03 -.856E+02 0.102E+03 0.238E+03 0.972E+02 -.140E+02 -.381E+02 -.117E+02 -.604E-03 0.440E-03 0.112E-02 -.884E+02 0.200E+03 -.856E+02 0.102E+03 -.238E+03 0.972E+02 -.140E+02 0.381E+02 -.117E+02 -.604E-03 -.440E-03 0.112E-02 -.572E+02 0.216E+03 -.604E+02 0.644E+02 -.256E+03 0.717E+02 -.725E+01 0.401E+02 -.114E+02 0.433E-03 -.206E-02 0.145E-03 -.572E+02 -.216E+03 -.604E+02 0.644E+02 0.256E+03 0.717E+02 -.725E+01 -.401E+02 -.114E+02 0.433E-03 0.206E-02 0.145E-03 0.200E+03 -.375E+02 0.113E+02 -.238E+03 0.498E+02 -.415E+01 0.373E+02 -.122E+02 -.714E+01 -.102E-03 -.599E-03 0.893E-03 0.200E+03 0.375E+02 0.113E+02 -.238E+03 -.498E+02 -.415E+01 0.373E+02 0.122E+02 -.714E+01 -.102E-03 0.599E-03 0.893E-03 0.165E+02 -.187E+02 0.611E+03 -.218E+02 0.292E+02 -.644E+03 0.531E+01 -.104E+02 0.329E+02 -.307E-03 0.509E-03 0.138E-03 0.165E+02 0.187E+02 0.611E+03 -.218E+02 -.292E+02 -.644E+03 0.531E+01 0.104E+02 0.329E+02 -.307E-03 -.509E-03 0.138E-03 -.691E+02 0.175E+02 0.654E+03 0.771E+02 -.164E+02 -.695E+03 -.806E+01 -.105E+01 0.413E+02 0.358E-03 -.142E-02 -.493E-03 -.691E+02 -.175E+02 0.654E+03 0.771E+02 0.164E+02 -.695E+03 -.806E+01 0.105E+01 0.413E+02 0.358E-03 0.142E-02 -.493E-03 0.129E+03 0.224E-11 -.168E+03 -.931E+02 0.353E-12 0.184E+03 -.363E+02 0.000E+00 -.157E+02 0.318E-02 0.824E-12 -.349E-02 -.375E+02 0.435E+02 0.629E+03 0.601E+02 -.265E+02 -.635E+03 -.226E+02 -.170E+02 0.609E+01 -.870E-03 -.687E-03 0.168E-02 -.375E+02 -.435E+02 0.629E+03 0.601E+02 0.265E+02 -.635E+03 -.226E+02 0.170E+02 0.609E+01 -.870E-03 0.687E-03 0.168E-02 -.188E+03 -.112E+03 -.223E+03 0.211E+03 0.110E+03 0.260E+03 -.224E+02 0.225E+01 -.367E+02 0.106E-02 -.322E-03 -.321E-03 -.188E+03 0.112E+03 -.223E+03 0.211E+03 -.110E+03 0.260E+03 -.224E+02 -.225E+01 -.367E+02 0.106E-02 0.322E-03 -.321E-03 -.202E+02 0.156E+03 -.306E+03 -.863E+01 -.148E+03 0.331E+03 0.288E+02 -.744E+01 -.254E+02 -.394E-02 -.358E-03 -.242E-02 -.202E+02 -.156E+03 -.306E+03 -.863E+01 0.148E+03 0.331E+03 0.288E+02 0.744E+01 -.254E+02 -.394E-02 0.358E-03 -.242E-02 0.489E+02 0.674E+02 0.540E+03 -.589E+02 -.426E+02 -.556E+03 0.996E+01 -.248E+02 0.159E+02 0.649E-03 -.886E-03 0.339E-03 0.489E+02 -.674E+02 0.540E+03 -.589E+02 0.426E+02 -.556E+03 0.996E+01 0.248E+02 0.159E+02 0.649E-03 0.886E-03 0.339E-03 0.725E+02 -.249E+03 -.644E+03 -.826E+02 0.284E+03 0.632E+03 0.102E+02 -.344E+02 0.119E+02 0.828E-03 -.395E-03 0.632E-03 0.725E+02 0.249E+03 -.644E+03 -.826E+02 -.284E+03 0.632E+03 0.102E+02 0.344E+02 0.119E+02 0.828E-03 0.395E-03 0.632E-03 0.133E+03 0.287E+03 -.749E+03 -.149E+03 -.321E+03 0.743E+03 0.161E+02 0.336E+02 0.606E+01 -.608E-03 0.395E-03 -.522E-04 0.133E+03 -.287E+03 -.749E+03 -.149E+03 0.321E+03 0.743E+03 0.161E+02 -.336E+02 0.606E+01 -.608E-03 -.395E-03 -.522E-04 -.262E+03 0.218E+02 -.654E+03 0.298E+03 -.168E+02 0.641E+03 -.362E+02 -.503E+01 0.134E+02 -.115E-02 0.111E-03 -.622E-04 -.262E+03 -.218E+02 -.654E+03 0.298E+03 0.168E+02 0.641E+03 -.362E+02 0.503E+01 0.134E+02 -.115E-02 -.111E-03 -.622E-04 0.185E+03 -.196E+03 -.722E+03 -.206E+03 0.224E+03 0.714E+03 0.209E+02 -.278E+02 0.819E+01 -.104E-02 0.204E-03 -.678E-03 0.185E+03 0.196E+03 -.722E+03 -.206E+03 -.224E+03 0.714E+03 0.209E+02 0.278E+02 0.819E+01 -.104E-02 -.204E-03 -.678E-03 0.132E+03 0.221E+03 -.660E+03 -.148E+03 -.247E+03 0.649E+03 0.169E+02 0.265E+02 0.109E+02 0.670E-03 0.261E-03 -.162E-03 0.132E+03 -.221E+03 -.660E+03 -.148E+03 0.247E+03 0.649E+03 0.169E+02 -.265E+02 0.109E+02 0.670E-03 -.261E-03 -.162E-03 -.280E+03 0.553E+02 -.749E+03 0.320E+03 -.627E+02 0.744E+03 -.401E+02 0.739E+01 0.491E+01 -.442E-03 0.251E-03 0.208E-03 -.280E+03 -.553E+02 -.749E+03 0.320E+03 0.627E+02 0.744E+03 -.401E+02 -.739E+01 0.491E+01 -.442E-03 -.251E-03 0.208E-03 0.865E+00 0.487E+02 -.125E+04 0.358E+01 -.475E+02 0.131E+04 -.445E+01 -.119E+01 -.531E+02 -.576E-03 -.464E-03 0.304E-03 0.865E+00 -.487E+02 -.125E+04 0.358E+01 0.475E+02 0.131E+04 -.445E+01 0.119E+01 -.531E+02 -.576E-03 0.464E-03 0.304E-03 0.341E+02 0.193E+02 -.125E+04 -.416E+02 -.200E+02 0.130E+04 0.753E+01 0.646E+00 -.536E+02 0.699E-03 0.298E-03 -.118E-02 0.341E+02 -.193E+02 -.125E+04 -.416E+02 0.200E+02 0.130E+04 0.753E+01 -.646E+00 -.536E+02 0.699E-03 -.298E-03 -.118E-02 -.127E+03 -.125E-11 -.592E+03 0.959E+02 0.141E-12 0.574E+03 0.314E+02 0.000E+00 0.182E+02 -.165E-02 0.740E-12 0.465E-02 0.138E+03 -.666E-12 -.260E+03 -.103E+03 -.267E-11 0.268E+03 -.355E+02 0.000E+00 -.857E+01 0.297E-03 0.125E-12 0.848E-03 -.145E+03 0.260E-11 -.571E+03 0.115E+03 0.137E-11 0.560E+03 0.306E+02 0.000E+00 0.105E+02 0.708E-03 0.801E-12 -.147E-02 -.147E+01 -.649E+02 0.901E+03 -.670E+01 0.973E+02 -.907E+03 0.817E+01 -.324E+02 0.576E+01 0.707E-03 -.103E-03 0.133E-03 -.147E+01 0.649E+02 0.901E+03 -.670E+01 -.973E+02 -.907E+03 0.817E+01 0.324E+02 0.576E+01 0.707E-03 0.103E-03 0.133E-03 0.123E+03 -.128E+03 -.569E+03 -.122E+03 0.127E+03 0.531E+03 -.102E+01 0.128E+01 0.383E+02 0.413E-03 0.419E-03 0.101E-02 0.123E+03 0.128E+03 -.569E+03 -.122E+03 -.127E+03 0.531E+03 -.102E+01 -.128E+01 0.383E+02 0.413E-03 -.419E-03 0.101E-02 0.101E+03 0.166E+03 -.543E+03 -.109E+03 -.168E+03 0.508E+03 0.783E+01 0.128E+01 0.355E+02 0.350E-03 -.401E-03 -.310E-03 0.101E+03 -.166E+03 -.543E+03 -.109E+03 0.168E+03 0.508E+03 0.783E+01 -.128E+01 0.355E+02 0.350E-03 0.401E-03 -.310E-03 0.145E+02 0.543E+01 0.863E+03 0.656E+01 0.424E+01 -.839E+03 -.211E+02 -.965E+01 -.238E+02 -.128E-03 -.579E-03 -.463E-03 0.145E+02 -.543E+01 0.863E+03 0.656E+01 -.424E+01 -.839E+03 -.211E+02 0.965E+01 -.238E+02 -.128E-03 0.579E-03 -.463E-03 0.615E+02 -.133E-11 0.275E+03 -.386E+02 -.798E-12 -.243E+03 -.229E+02 0.000E+00 -.322E+02 0.132E-02 -.816E-12 -.324E-03 -.134E+03 -.259E-11 -.947E+03 0.139E+03 -.280E-12 0.907E+03 -.421E+01 0.000E+00 0.397E+02 0.118E-01 0.108E-11 0.103E-02 0.413E+02 -.335E-12 0.878E+02 -.431E+02 0.151E-13 -.961E+02 0.178E+01 0.000E+00 0.831E+01 0.287E-03 0.112E-12 0.324E-03 0.900E+02 -.115E-12 -.916E+02 -.971E+02 0.355E-14 0.962E+02 0.711E+01 0.000E+00 -.462E+01 0.151E-03 0.113E-12 -.213E-03 0.541E+02 0.930E+01 0.149E+03 -.600E+02 -.945E+01 -.153E+03 0.584E+01 0.116E+00 0.375E+01 -.107E-03 -.275E-03 0.383E-04 0.541E+02 -.930E+01 0.149E+03 -.600E+02 0.945E+01 -.153E+03 0.584E+01 -.116E+00 0.375E+01 -.107E-03 0.275E-03 0.383E-04 -.900E+00 0.527E+02 0.303E+02 0.687E+00 -.579E+02 -.251E+02 0.190E+00 0.522E+01 -.523E+01 -.118E-03 -.217E-03 0.563E-05 -.900E+00 -.527E+02 0.303E+02 0.687E+00 0.579E+02 -.251E+02 0.190E+00 -.522E+01 -.523E+01 -.118E-03 0.217E-03 0.563E-05 -.423E+02 -.679E+01 0.731E+02 0.451E+02 0.515E+01 -.807E+02 -.277E+01 0.168E+01 0.757E+01 0.909E-04 -.230E-04 -.263E-04 -.423E+02 0.679E+01 0.731E+02 0.451E+02 -.515E+01 -.807E+02 -.277E+01 -.168E+01 0.757E+01 0.909E-04 0.230E-04 -.263E-04 0.202E+02 -.441E+02 -.184E+02 -.273E+02 0.475E+02 0.178E+02 0.707E+01 -.334E+01 0.528E+00 -.575E-04 0.221E-03 0.572E-04 0.202E+02 0.441E+02 -.184E+02 -.273E+02 -.475E+02 0.178E+02 0.707E+01 0.334E+01 0.528E+00 -.575E-04 -.221E-03 0.572E-04 -.639E+02 0.267E+02 -.670E+02 0.717E+02 -.257E+02 0.689E+02 -.781E+01 -.106E+01 -.186E+01 -.464E-03 -.187E-03 0.227E-04 -.639E+02 -.267E+02 -.670E+02 0.717E+02 0.257E+02 0.689E+02 -.781E+01 0.106E+01 -.186E+01 -.464E-03 0.187E-03 0.227E-04 -.475E+01 0.511E+02 0.529E+02 0.406E+01 -.550E+02 -.602E+02 0.732E+00 0.380E+01 0.732E+01 -.207E-04 0.100E-03 0.524E-03 -.475E+01 -.511E+02 0.529E+02 0.406E+01 0.550E+02 -.602E+02 0.732E+00 -.380E+01 0.732E+01 -.207E-04 -.100E-03 0.524E-03 0.891E+01 0.885E+02 0.979E+02 -.899E+01 -.965E+02 -.992E+02 0.109E+00 0.787E+01 0.135E+01 0.148E-03 -.103E-03 0.122E-03 0.891E+01 -.885E+02 0.979E+02 -.899E+01 0.965E+02 -.992E+02 0.109E+00 -.787E+01 0.135E+01 0.148E-03 0.103E-03 0.122E-03 -.150E+02 0.275E+01 0.138E+02 0.186E+02 -.155E+01 -.773E+01 -.349E+01 -.122E+01 -.601E+01 0.755E-04 -.149E-03 -.316E-04 -.150E+02 -.275E+01 0.138E+02 0.186E+02 0.155E+01 -.773E+01 -.349E+01 0.122E+01 -.601E+01 0.755E-04 0.149E-03 -.316E-04 -.356E+02 -.223E-12 -.218E+03 0.364E+02 0.247E-13 0.227E+03 -.829E+00 0.000E+00 -.846E+01 0.247E-04 0.103E-12 0.267E-04 -.939E+02 -.514E-12 -.555E+02 0.102E+03 -.260E-13 0.519E+02 -.779E+01 0.000E+00 0.358E+01 0.621E-03 0.142E-12 -.454E-03 0.438E+02 0.142E-12 0.530E+02 -.466E+02 -.411E-12 -.606E+02 0.274E+01 0.000E+00 0.763E+01 0.849E-04 -.557E-13 0.577E-03 -.397E+02 0.226E-12 -.180E+03 0.406E+02 -.609E-14 0.187E+03 -.930E+00 0.000E+00 -.698E+01 0.146E-03 0.150E-12 0.469E-05 0.934E+02 0.241E-12 -.115E+03 -.100E+03 -.160E-12 0.120E+03 0.667E+01 0.000E+00 -.522E+01 0.277E-03 0.555E-13 -.138E-03 -.105E+03 -.306E-12 -.536E+02 0.113E+03 0.138E-11 0.500E+02 -.767E+01 0.000E+00 0.368E+01 -.223E-04 0.702E-13 0.116E-03 -.506E+02 0.220E+02 0.965E+02 0.557E+02 -.244E+02 -.927E+02 -.509E+01 0.235E+01 -.382E+01 0.127E-03 -.478E-04 0.115E-03 -.506E+02 -.220E+02 0.965E+02 0.557E+02 0.244E+02 -.927E+02 -.509E+01 -.235E+01 -.382E+01 0.127E-03 0.478E-04 0.115E-03 0.200E+02 0.491E+02 0.193E+03 -.221E+02 -.553E+02 -.197E+03 0.211E+01 0.612E+01 0.399E+01 0.362E-04 -.127E-03 -.545E-04 0.200E+02 -.491E+02 0.193E+03 -.221E+02 0.553E+02 -.197E+03 0.211E+01 -.612E+01 0.399E+01 0.362E-04 0.127E-03 -.545E-04 0.631E+02 -.194E+02 -.165E+03 -.699E+02 0.176E+02 0.169E+03 0.670E+01 0.182E+01 -.435E+01 -.919E-04 -.104E-03 0.741E-04 0.631E+02 0.194E+02 -.165E+03 -.699E+02 -.176E+02 0.169E+03 0.670E+01 -.182E+01 -.435E+01 -.919E-04 0.104E-03 0.741E-04 -.932E+01 -.464E+02 -.162E+03 0.150E+02 0.498E+02 0.166E+03 -.572E+01 -.341E+01 -.389E+01 0.201E-03 0.300E-04 0.908E-04 -.932E+01 0.464E+02 -.162E+03 0.150E+02 -.498E+02 0.166E+03 -.572E+01 0.341E+01 -.389E+01 0.201E-03 -.300E-04 0.908E-04 0.438E+02 0.153E+02 -.190E+03 -.483E+02 -.126E+02 0.196E+03 0.449E+01 -.269E+01 -.629E+01 0.149E-03 -.478E-04 0.473E-04 0.438E+02 -.153E+02 -.190E+03 -.483E+02 0.126E+02 0.196E+03 0.449E+01 0.269E+01 -.629E+01 0.149E-03 0.478E-04 0.473E-04 -.117E+02 0.500E+02 -.133E+03 0.173E+02 -.532E+02 0.135E+03 -.561E+01 0.317E+01 -.216E+01 -.419E-04 0.153E-03 -.124E-03 -.117E+02 -.500E+02 -.133E+03 0.173E+02 0.532E+02 0.135E+03 -.561E+01 -.317E+01 -.216E+01 -.419E-04 -.153E-03 -.124E-03 0.178E+02 0.694E+02 0.167E+03 -.191E+02 -.770E+02 -.169E+03 0.129E+01 0.755E+01 0.168E+01 -.101E-03 -.115E-03 0.116E-04 0.178E+02 -.694E+02 0.167E+03 -.191E+02 0.770E+02 -.169E+03 0.129E+01 -.755E+01 0.168E+01 -.101E-03 0.115E-03 0.116E-04 0.458E+02 -.371E+02 0.197E+03 -.503E+02 0.420E+02 -.202E+03 0.441E+01 -.489E+01 0.434E+01 -.230E-03 0.226E-03 -.659E-04 0.458E+02 0.371E+02 0.197E+03 -.503E+02 -.420E+02 -.202E+03 0.441E+01 0.489E+01 0.434E+01 -.230E-03 -.226E-03 -.659E-04 -.171E+02 0.846E-12 0.146E+03 0.198E+02 -.105E-12 -.153E+03 -.278E+01 0.000E+00 0.679E+01 -.152E-04 -.189E-12 0.582E-05 0.642E+02 -.297E-12 -.206E+03 -.717E+02 -.348E-13 0.210E+03 0.752E+01 0.000E+00 -.393E+01 -.485E-03 0.134E-12 0.240E-03 0.848E+02 -.602E-13 0.522E+02 -.930E+02 -.366E-13 -.528E+02 0.821E+01 0.000E+00 0.562E+00 -.326E-03 -.141E-12 0.144E-03 -.809E+02 -.655E-13 -.209E+03 0.873E+02 -.390E-13 0.215E+03 -.635E+01 0.000E+00 -.563E+01 -.535E-03 0.994E-13 -.352E-03 ----------------------------------------------------------------------------------------------- 0.674E+02 -.818E-11 0.131E+03 -.124E-11 -.479E-12 -.654E-11 -.675E+02 0.000E+00 -.131E+03 0.960E-03 -.529E-11 0.349E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.94959 8.02780 1.55102 -0.000709 0.000000 -0.005341 4.45527 8.02780 4.08051 0.003550 0.000000 -0.004962 5.58841 13.20168 4.56151 -0.001950 -0.010345 0.008805 5.58841 2.85392 4.56151 -0.001950 0.010345 0.008805 0.02227 0.00000 4.20756 0.003248 0.000000 -0.006478 3.41375 0.00000 1.34368 0.002345 0.000000 0.000588 2.87140 4.95078 2.17901 0.011836 0.003571 0.001258 2.87140 11.10482 2.17901 0.011836 -0.003571 0.001258 8.87821 12.17703 3.26223 -0.009783 -0.002736 0.005428 8.87821 3.87857 3.26223 -0.009783 0.002736 0.005428 1.39802 12.19374 7.97813 -0.002837 -0.010672 -0.001564 1.39802 3.86186 7.97813 -0.002837 0.010672 -0.001564 8.39424 0.00000 8.23527 0.003581 0.000000 -0.011360 3.46184 8.02780 7.97538 -0.005689 0.000000 -0.001136 6.16729 11.79908 8.21147 -0.015309 -0.014756 -0.006261 6.16729 4.25652 8.21147 -0.015309 0.014756 -0.006261 8.53251 13.35187 6.15841 -0.029573 0.008363 0.003296 8.53251 2.70373 6.15841 -0.029573 -0.008363 0.003296 3.78681 10.75299 5.94068 0.042351 -0.020472 0.023684 3.78681 5.30261 5.94068 0.042351 0.020472 0.023684 8.52548 13.28309 9.90322 -0.012428 0.013164 -0.019944 8.52548 2.77251 9.90322 -0.012428 -0.013164 -0.019944 3.56769 10.76248 9.81422 -0.020843 -0.024736 0.030244 3.56769 5.29312 9.81422 -0.020843 0.024736 0.030244 1.38022 8.02780 2.77925 -0.002108 0.000000 -0.004420 7.55233 8.02780 4.89759 -0.001380 0.000000 0.004970 2.76606 14.11969 3.69262 0.004455 0.000722 0.005388 2.76606 1.93591 3.69262 0.004455 -0.000722 0.005388 6.45498 0.00000 1.99543 -0.013538 0.000000 0.015316 0.41250 0.00000 1.02683 -0.004004 0.000000 -0.000384 5.69371 5.71157 1.17197 -0.005485 -0.009222 0.007624 5.69371 10.34403 1.17197 -0.005485 0.009222 0.007624 4.75631 11.65609 6.59688 0.022833 0.021156 0.022518 4.75631 4.39951 6.59688 0.022833 -0.021156 0.022518 9.49717 12.28007 6.44504 0.003905 -0.004365 0.009018 9.49717 3.77553 6.44504 0.003905 0.004365 0.009018 7.19104 13.05102 6.66210 0.024615 -0.005429 0.006085 7.19104 3.00458 6.66210 0.024615 0.005429 0.006085 9.03287 14.67954 6.61294 -0.001858 0.008691 0.008345 9.03287 1.37606 6.61294 -0.001858 -0.008691 0.008345 3.95777 9.35707 6.39989 -0.015689 -0.004785 0.005058 3.95777 6.69853 6.39989 -0.015689 0.004785 0.005058 2.38182 11.23096 6.19292 -0.017163 0.009376 -0.000966 2.38182 4.82464 6.19292 -0.017163 -0.009376 -0.000966 8.42157 13.48023 4.63146 0.004454 -0.010045 -0.031392 8.42157 2.57537 4.63146 0.004454 0.010045 -0.031392 4.03741 10.78019 4.46237 -0.015972 0.011919 -0.041796 4.03741 5.27541 4.46237 -0.015972 -0.011919 -0.041796 1.48842 8.02780 7.12201 0.003022 0.000000 0.016952 7.80570 10.48833 3.19468 0.048894 0.052472 0.010297 7.80570 5.56727 3.19468 0.048894 -0.052472 0.010297 2.08910 14.03336 7.10800 -0.001425 -0.010990 0.005196 2.08910 2.02224 7.10800 -0.001425 0.010990 0.005196 7.30955 10.12566 7.50668 -0.025200 0.011437 -0.001524 7.30955 5.92994 7.50668 -0.025200 -0.011437 -0.001524 0.80804 10.99441 4.00935 -0.039024 0.020223 -0.045281 0.80804 5.06119 4.00935 -0.039024 -0.020223 -0.045281 2.97399 11.99241 9.15870 0.005247 0.015300 -0.005490 2.97399 4.06319 9.15870 0.005247 -0.015300 -0.005490 7.74959 12.06884 9.43482 0.015201 0.019882 -0.012090 7.74959 3.98676 9.43482 0.015201 -0.019882 -0.012090 0.24747 13.24500 9.20895 -0.041502 0.001737 0.011805 0.24747 2.81060 9.20895 -0.041502 -0.001737 0.011805 7.77515 14.50940 9.38176 0.011621 -0.049223 0.000578 7.77515 1.54620 9.38176 0.011621 0.049223 0.000578 2.85354 9.56691 9.15050 0.009938 0.020917 0.006458 2.85354 6.48869 9.15050 0.009938 -0.020917 0.006458 5.00380 10.71100 9.42200 0.007220 -0.005441 -0.005481 5.00380 5.34460 9.42200 0.007220 0.005441 -0.005481 8.64495 13.32590 11.33710 0.011926 0.003532 0.022558 8.64495 2.72970 11.33710 0.011926 -0.003532 0.022558 3.36526 10.74471 11.23665 0.005411 -0.008151 -0.016683 3.36526 5.31089 11.23665 0.005411 0.008151 -0.016683 5.35473 8.02780 8.69638 -0.005979 0.000000 0.063571 6.51306 0.00000 7.33248 0.008173 0.000000 -0.001430 0.74428 0.00000 8.82414 -0.018311 0.000000 -0.040859 0.58968 2.95805 2.00792 -0.021237 0.022302 -0.012120 0.58968 13.09755 2.00792 -0.021237 -0.022302 -0.012120 5.28659 13.62752 8.72100 -0.006411 0.012502 0.016690 5.28659 2.42808 8.72100 -0.006411 -0.012502 0.016690 0.42495 10.38985 8.62751 0.005539 0.009500 0.005706 0.42495 5.66575 8.62751 0.005539 -0.009500 0.005706 7.29044 3.11492 2.06738 -0.003823 0.008419 0.008442 7.29044 12.94068 2.06738 -0.003823 -0.008419 0.008442 5.33815 0.00000 4.81803 -0.018116 0.000000 0.000349 0.94224 0.00000 11.40430 0.023092 0.000000 0.036282 1.26145 8.02780 6.18033 -0.016771 0.000000 -0.003941 0.65901 8.02780 7.62862 -0.003218 0.000000 -0.005129 6.95421 10.45456 2.65498 -0.031558 -0.016388 -0.030310 6.95421 5.60104 2.65498 -0.031558 0.016388 -0.030310 7.76377 9.77564 3.89212 0.000713 -0.028388 0.010233 7.76377 6.27996 3.89212 0.000713 0.028388 0.010233 2.39368 13.84235 6.19898 0.002947 0.000371 -0.008474 2.39368 2.21325 6.19898 0.002947 -0.000371 -0.008474 1.19724 14.45058 7.00534 0.002396 0.006177 0.000117 1.19724 1.60502 7.00534 0.002396 -0.006177 0.000117 8.26634 10.24353 7.70641 0.036947 0.004991 0.010705 8.26634 5.81207 7.70641 0.036947 -0.004991 0.010705 7.24646 9.68389 6.63963 0.013179 -0.005484 -0.005000 7.24646 6.37171 6.63963 0.013179 0.005484 -0.005000 0.80060 10.02214 3.85320 0.007501 -0.018492 0.006564 0.80060 6.03346 3.85320 0.007501 0.018492 0.006564 1.31843 11.14663 4.87047 0.023317 0.000032 0.037408 1.31843 4.90897 4.87047 0.023317 -0.000032 0.037408 5.47065 8.02780 9.66155 -0.013586 0.000000 -0.046815 6.24042 8.02780 8.30577 0.036574 0.000000 -0.032911 6.16632 0.00000 6.41541 -0.001778 0.000000 0.007511 0.89399 0.00000 9.82121 -0.008742 0.000000 0.015695 5.73642 0.00000 7.91633 0.004453 0.000000 -0.002252 1.61910 0.00000 8.40979 0.017021 0.000000 0.008017 1.34772 2.59967 2.57695 0.017976 -0.012446 0.011433 1.34772 13.45593 2.57695 0.017976 0.012446 0.011433 0.31718 2.14677 1.49643 -0.003641 -0.010801 -0.008913 0.31718 13.90883 1.49643 -0.003641 0.010801 -0.008913 4.50172 13.42032 9.27202 0.002870 -0.016121 -0.011801 4.50172 2.63528 9.27202 0.002870 0.016121 -0.011801 6.00603 14.06295 9.25060 0.001846 -0.002672 -0.008936 6.00603 1.99265 9.25060 0.001846 0.002672 -0.008936 9.50644 10.70491 9.39854 -0.000946 -0.002486 -0.000400 9.50644 5.35069 9.39854 -0.000946 0.002486 -0.000400 1.26288 9.92609 8.97062 0.005223 -0.001132 -0.003155 1.26288 6.12951 8.97062 0.005223 0.001132 -0.003155 7.11275 2.16823 1.83940 0.001718 -0.001912 0.001488 7.11275 13.88737 1.83940 0.001718 0.001912 0.001488 6.72886 3.71044 1.51440 -0.003895 0.003762 -0.006096 6.72886 12.34516 1.51440 -0.003895 -0.003762 -0.006096 5.69202 0.00000 3.88376 -0.000498 0.000000 -0.010183 0.09456 0.00000 11.87963 -0.012680 0.000000 -0.011235 4.36404 0.00000 4.72952 0.017426 0.000000 0.001543 1.65187 0.00000 12.06415 -0.044435 0.000000 -0.019468 ----------------------------------------------------------------------------------- total drift: -0.030074 -0.000000 0.021796 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4747798004 eV energy without entropy= -680.4747798004 energy(sigma->0) = -680.47477980 d Force = 0.2423143E-03[-0.209E-04, 0.506E-03] d Energy = 0.2286975E-03 0.136E-04 d Force =-0.7756911E+01[-0.775E+01,-0.777E+01] d Ewald =-0.7756911E+01-0.581E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5022924E-03 (-0.2717380E-01) number of electron 560.0000002 magnetization augmentation part 34.9615385 magnetization free energy = -0.670945868674E+03 energy without entropy= -0.670945868674E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.5279876E-03 (-0.5831827E-03) number of electron 560.0000002 magnetization augmentation part 34.9614538 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9399 0.9399 free energy = -0.670946396661E+03 energy without entropy= -0.670946396661E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3082710E-04 (-0.1262312E-04) number of electron 560.0000002 magnetization augmentation part 34.9614674 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4879 1.0006 1.9752 free energy = -0.670946365834E+03 energy without entropy= -0.670946365834E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3191533E-05 (-0.1121003E-04) number of electron 560.0000002 magnetization augmentation part 34.9614932 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3414 2.1819 0.9211 0.9211 free energy = -0.670946362643E+03 energy without entropy= -0.670946362643E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.3521563E-08 (-0.1951036E-05) number of electron 560.0000002 magnetization augmentation part 34.9614932 magnetization free energy = -0.670946362639E+03 energy without entropy= -0.670946362639E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0874 2 -39.8038 3 -39.5943 4 -39.5943 5 -39.9270 6 -40.5864 7 -40.4983 8 -40.4983 9 -44.2185 10 -44.2185 11 -42.4043 12 -42.4043 13 -42.3426 14 -42.3675 15 -42.3208 16 -42.3208 17 -99.0909 18 -99.0909 19 -98.7306 20 -98.7306 21 -97.1120 22 -97.1120 23 -97.2126 24 -97.2126 25 -98.1675 26 -98.3631 27 -98.1931 28 -98.1931 29 -98.1032 30 -97.5082 31 -98.1217 32 -98.1217 33 -78.2709 34 -78.2709 35 -78.5465 36 -78.5465 37 -78.5323 38 -78.5323 39 -78.7033 40 -78.7033 41 -78.2763 42 -78.2763 43 -78.4191 44 -78.4191 45 -78.9851 46 -78.9851 47 -78.2577 48 -78.2577 49 -79.3908 50 -80.3057 51 -80.3057 52 -78.9234 53 -78.9234 54 -79.0173 55 -79.0173 56 -79.9903 57 -79.9903 58 -77.0208 59 -77.0208 60 -76.8882 61 -76.8882 62 -76.8431 63 -76.8431 64 -76.9977 65 -76.9977 66 -77.1990 67 -77.1990 68 -76.9308 69 -76.9308 70 -76.1905 71 -76.1905 72 -76.2772 73 -76.2772 74 -78.5355 75 -78.6497 76 -77.9737 77 -80.2162 78 -80.2162 79 -78.1546 80 -78.1546 81 -78.5365 82 -78.5365 83 -80.3699 84 -80.3699 85 -79.5903 86 -77.9367 87 -43.4491 88 -43.2207 89 -43.3247 90 -43.3247 91 -43.5393 92 -43.5393 93 -42.7877 94 -42.7877 95 -42.4278 96 -42.4278 97 -42.4204 98 -42.4204 99 -42.8977 100 -42.8977 101 -43.6430 102 -43.6430 103 -42.6494 104 -42.6494 105 -42.3539 106 -42.4978 107 -42.3646 108 -40.8476 109 -42.5882 110 -42.2705 111 -43.2309 112 -43.2309 113 -43.4082 114 -43.4082 115 -41.7423 116 -41.7423 117 -41.4527 118 -41.4527 119 -42.1582 120 -42.1582 121 -41.3552 122 -41.3552 123 -43.6878 124 -43.6878 125 -43.7891 126 -43.7891 127 -42.9289 128 -41.7262 129 -43.4598 130 -42.0140 E-fermi : -2.6598 XC(G=0): -3.8765 alpha+bet : -3.0568 Fermi energy: -2.6598350504 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7881 2.00000 2 -33.3014 2.00000 3 -33.2203 2.00000 4 -33.2203 2.00000 5 -32.6430 2.00000 6 -32.5313 2.00000 7 -32.3368 2.00000 8 -32.3363 2.00000 9 -27.5227 2.00000 10 -27.5157 2.00000 11 -27.1030 2.00000 12 -27.0951 2.00000 13 -25.5703 2.00000 14 -25.5640 2.00000 15 -25.4534 2.00000 16 -25.4478 2.00000 17 -25.0043 2.00000 18 -25.0024 2.00000 19 -24.7982 2.00000 20 -24.7953 2.00000 21 -24.7631 2.00000 22 -24.7613 2.00000 23 -24.5111 2.00000 24 -24.5094 2.00000 25 -24.2632 2.00000 26 -24.1060 2.00000 27 -23.7494 2.00000 28 -23.7191 2.00000 29 -23.6931 2.00000 30 -23.6775 2.00000 31 -23.4115 2.00000 32 -23.3593 2.00000 33 -23.3512 2.00000 34 -23.3220 2.00000 35 -23.3177 2.00000 36 -23.2642 2.00000 37 -23.2089 2.00000 38 -23.1937 2.00000 39 -23.0961 2.00000 40 -23.0892 2.00000 41 -23.0195 2.00000 42 -22.9606 2.00000 43 -22.9045 2.00000 44 -22.8897 2.00000 45 -22.8417 2.00000 46 -22.7710 2.00000 47 -22.7705 2.00000 48 -22.7520 2.00000 49 -22.7508 2.00000 50 -22.3970 2.00000 51 -21.4997 2.00000 52 -21.4891 2.00000 53 -21.4127 2.00000 54 -21.4064 2.00000 55 -21.3631 2.00000 56 -21.3482 2.00000 57 -21.3303 2.00000 58 -21.3119 2.00000 59 -21.2721 2.00000 60 -21.2591 2.00000 61 -21.2428 2.00000 62 -21.2285 2.00000 63 -17.9934 2.00000 64 -17.8956 2.00000 65 -17.8266 2.00000 66 -17.7739 2.00000 67 -17.7567 2.00000 68 -17.6741 2.00000 69 -17.6557 2.00000 70 -17.3046 2.00000 71 -17.2287 2.00000 72 -17.1788 2.00000 73 -17.1372 2.00000 74 -16.8295 2.00000 75 -16.7837 2.00000 76 -16.7633 2.00000 77 -16.7368 2.00000 78 -16.7219 2.00000 79 -16.7135 2.00000 80 -16.6497 2.00000 81 -16.6481 2.00000 82 -16.5399 2.00000 83 -16.1700 2.00000 84 -16.1592 2.00000 85 -16.0711 2.00000 86 -16.0663 2.00000 87 -16.0321 2.00000 88 -16.0134 2.00000 89 -15.8988 2.00000 90 -15.8812 2.00000 91 -15.8594 2.00000 92 -15.8515 2.00000 93 -15.8401 2.00000 94 -15.8348 2.00000 95 -13.4837 2.00000 96 -13.3284 2.00000 97 -13.2047 2.00000 98 -13.1214 2.00000 99 -12.9980 2.00000 100 -12.8273 2.00000 101 -12.6555 2.00000 102 -12.5592 2.00000 103 -12.4153 2.00000 104 -12.3671 2.00000 105 -12.2449 2.00000 106 -12.2284 2.00000 107 -12.1901 2.00000 108 -12.0521 2.00000 109 -11.8458 2.00000 110 -11.8324 2.00000 111 -11.7378 2.00000 112 -11.6734 2.00000 113 -11.6627 2.00000 114 -11.6068 2.00000 115 -11.5453 2.00000 116 -11.3539 2.00000 117 -11.3252 2.00000 118 -11.1652 2.00000 119 -11.0981 2.00000 120 -11.0312 2.00000 121 -10.9663 2.00000 122 -10.9534 2.00000 123 -10.8926 2.00000 124 -10.8500 2.00000 125 -10.7646 2.00000 126 -10.7552 2.00000 127 -10.7023 2.00000 128 -10.6604 2.00000 129 -10.5954 2.00000 130 -10.5864 2.00000 131 -10.5007 2.00000 132 -10.4150 2.00000 133 -10.4109 2.00000 134 -10.2105 2.00000 135 -10.1662 2.00000 136 -10.0992 2.00000 137 -10.0844 2.00000 138 -10.0519 2.00000 139 -9.9598 2.00000 140 -9.9288 2.00000 141 -9.6997 2.00000 142 -9.6609 2.00000 143 -9.5412 2.00000 144 -9.4208 2.00000 145 -9.3725 2.00000 146 -9.3713 2.00000 147 -9.3490 2.00000 148 -9.2803 2.00000 149 -9.2413 2.00000 150 -8.9936 2.00000 151 -8.9718 2.00000 152 -8.9089 2.00000 153 -8.8940 2.00000 154 -8.6952 2.00000 155 -8.4000 2.00000 156 -8.3664 2.00000 157 -8.3443 2.00000 158 -8.3161 2.00000 159 -8.2234 2.00000 160 -8.1693 2.00000 161 -8.0498 2.00000 162 -8.0064 2.00000 163 -7.9678 2.00000 164 -7.9002 2.00000 165 -7.8934 2.00000 166 -7.8442 2.00000 167 -7.8103 2.00000 168 -7.7777 2.00000 169 -7.7468 2.00000 170 -7.6657 2.00000 171 -7.6631 2.00000 172 -7.5886 2.00000 173 -7.5115 2.00000 174 -7.4594 2.00000 175 -7.4516 2.00000 176 -7.3395 2.00000 177 -7.3352 2.00000 178 -7.2952 2.00000 179 -7.2942 2.00000 180 -7.2460 2.00000 181 -7.2299 2.00000 182 -7.2024 2.00000 183 -7.1822 2.00000 184 -7.1109 2.00000 185 -7.0745 2.00000 186 -7.0675 2.00000 187 -7.0058 2.00000 188 -6.9857 2.00000 189 -6.9292 2.00000 190 -6.9073 2.00000 191 -6.9071 2.00000 192 -6.8360 2.00000 193 -6.7641 2.00000 194 -6.7113 2.00000 195 -6.7066 2.00000 196 -6.6488 2.00000 197 -6.6156 2.00000 198 -6.5414 2.00000 199 -6.4476 2.00000 200 -6.4319 2.00000 201 -6.4221 2.00000 202 -6.3391 2.00000 203 -6.2415 2.00000 204 -6.2236 2.00000 205 -6.2006 2.00000 206 -6.1261 2.00000 207 -6.1194 2.00000 208 -6.0901 2.00000 209 -6.0777 2.00000 210 -6.0659 2.00000 211 -6.0510 2.00000 212 -6.0212 2.00000 213 -6.0189 2.00000 214 -6.0128 2.00000 215 -6.0089 2.00000 216 -5.9706 2.00000 217 -5.9441 2.00000 218 -5.9384 2.00000 219 -5.9143 2.00000 220 -5.8859 2.00000 221 -5.8824 2.00000 222 -5.8816 2.00000 223 -5.8241 2.00000 224 -5.8069 2.00000 225 -5.7826 2.00000 226 -5.7771 2.00000 227 -5.7543 2.00000 228 -5.7368 2.00000 229 -5.6981 2.00000 230 -5.6859 2.00000 231 -5.6580 2.00000 232 -5.6376 2.00000 233 -5.6332 2.00000 234 -5.5441 2.00000 235 -5.5180 2.00000 236 -5.4687 2.00000 237 -5.4112 2.00000 238 -5.3246 2.00000 239 -5.2942 2.00000 240 -5.2617 2.00000 241 -5.2131 2.00000 242 -5.1885 2.00000 243 -5.1620 2.00000 244 -5.1449 2.00000 245 -5.1380 2.00000 246 -5.1031 2.00000 247 -5.0966 2.00000 248 -5.0876 2.00000 249 -5.0635 2.00000 250 -5.0444 2.00000 251 -5.0260 2.00000 252 -5.0164 2.00000 253 -4.9941 2.00000 254 -4.9936 2.00000 255 -4.9760 2.00000 256 -4.9254 2.00000 257 -4.8751 2.00000 258 -4.8274 2.00000 259 -4.8123 2.00000 260 -4.7881 2.00000 261 -4.7875 2.00000 262 -4.7405 2.00000 263 -4.7297 2.00000 264 -4.6983 2.00000 265 -4.6784 2.00000 266 -4.5738 2.00000 267 -4.4613 2.00000 268 -4.3404 2.00000 269 -3.9015 2.00000 270 -3.7305 2.00000 271 -3.6127 2.00000 272 -3.4734 2.00000 273 -3.1406 2.00000 274 -3.0867 2.00000 275 -3.0848 2.00000 276 -3.0564 2.00000 277 -3.0312 2.00000 278 -2.9504 2.00000 279 -2.9250 2.00000 280 -2.9065 2.00000 281 -0.5634 0.00000 282 0.2194 0.00000 283 0.2553 0.00000 284 0.6972 0.00000 285 1.1213 0.00000 286 1.1765 0.00000 287 1.1980 0.00000 288 1.3622 0.00000 289 1.4628 0.00000 290 1.5455 0.00000 291 1.7279 0.00000 292 1.7565 0.00000 293 1.8149 0.00000 294 1.8542 0.00000 295 1.9792 0.00000 296 2.0419 0.00000 297 2.0852 0.00000 298 2.1833 0.00000 299 2.2359 0.00000 300 2.2589 0.00000 301 2.3506 0.00000 302 2.3811 0.00000 303 2.4393 0.00000 304 2.4688 0.00000 305 2.5756 0.00000 306 2.6352 0.00000 307 2.6941 0.00000 308 2.7789 0.00000 309 2.7884 0.00000 310 2.8022 0.00000 311 2.8542 0.00000 312 2.8695 0.00000 313 2.9057 0.00000 314 2.9659 0.00000 315 3.0503 0.00000 316 3.0546 0.00000 317 3.1385 0.00000 318 3.1646 0.00000 319 3.1797 0.00000 320 3.1952 0.00000 321 3.2859 0.00000 322 3.2899 0.00000 323 3.3358 0.00000 324 3.3785 0.00000 325 3.4218 0.00000 326 3.4269 0.00000 327 3.5003 0.00000 328 3.5053 0.00000 329 3.5525 0.00000 330 3.5542 0.00000 331 3.6141 0.00000 332 3.6692 0.00000 333 3.6714 0.00000 334 3.7191 0.00000 335 3.7262 0.00000 336 3.7522 0.00000 337 3.7863 0.00000 338 3.8265 0.00000 339 3.8740 0.00000 340 3.8895 0.00000 341 3.9325 0.00000 342 3.9363 0.00000 343 3.9859 0.00000 344 4.0135 0.00000 345 4.0250 0.00000 346 4.0466 0.00000 347 4.0534 0.00000 348 4.0834 0.00000 349 4.1197 0.00000 350 4.1340 0.00000 351 4.1760 0.00000 352 4.1771 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7881 2.00000 2 -33.3014 2.00000 3 -33.2203 2.00000 4 -33.2203 2.00000 5 -32.6430 2.00000 6 -32.5313 2.00000 7 -32.3368 2.00000 8 -32.3363 2.00000 9 -27.5227 2.00000 10 -27.5156 2.00000 11 -27.1032 2.00000 12 -27.0953 2.00000 13 -25.5696 2.00000 14 -25.5633 2.00000 15 -25.4542 2.00000 16 -25.4485 2.00000 17 -25.0044 2.00000 18 -25.0025 2.00000 19 -24.7982 2.00000 20 -24.7953 2.00000 21 -24.7632 2.00000 22 -24.7613 2.00000 23 -24.5107 2.00000 24 -24.5090 2.00000 25 -24.2632 2.00000 26 -24.1060 2.00000 27 -23.7488 2.00000 28 -23.7185 2.00000 29 -23.6954 2.00000 30 -23.6794 2.00000 31 -23.4109 2.00000 32 -23.3583 2.00000 33 -23.3487 2.00000 34 -23.3229 2.00000 35 -23.3170 2.00000 36 -23.2638 2.00000 37 -23.2089 2.00000 38 -23.1939 2.00000 39 -23.0938 2.00000 40 -23.0879 2.00000 41 -23.0194 2.00000 42 -22.9617 2.00000 43 -22.9070 2.00000 44 -22.8913 2.00000 45 -22.8416 2.00000 46 -22.7707 2.00000 47 -22.7703 2.00000 48 -22.7524 2.00000 49 -22.7515 2.00000 50 -22.3970 2.00000 51 -21.4969 2.00000 52 -21.4865 2.00000 53 -21.4009 2.00000 54 -21.3977 2.00000 55 -21.3666 2.00000 56 -21.3493 2.00000 57 -21.3401 2.00000 58 -21.3204 2.00000 59 -21.2734 2.00000 60 -21.2608 2.00000 61 -21.2429 2.00000 62 -21.2287 2.00000 63 -17.9967 2.00000 64 -17.8956 2.00000 65 -17.8267 2.00000 66 -17.7673 2.00000 67 -17.7572 2.00000 68 -17.6846 2.00000 69 -17.6624 2.00000 70 -17.3042 2.00000 71 -17.2283 2.00000 72 -17.1479 2.00000 73 -17.1352 2.00000 74 -16.8294 2.00000 75 -16.7834 2.00000 76 -16.7632 2.00000 77 -16.7361 2.00000 78 -16.7221 2.00000 79 -16.7152 2.00000 80 -16.6486 2.00000 81 -16.6475 2.00000 82 -16.5604 2.00000 83 -16.1691 2.00000 84 -16.1598 2.00000 85 -16.0726 2.00000 86 -16.0666 2.00000 87 -16.0327 2.00000 88 -16.0133 2.00000 89 -15.8980 2.00000 90 -15.8816 2.00000 91 -15.8592 2.00000 92 -15.8496 2.00000 93 -15.8408 2.00000 94 -15.8349 2.00000 95 -13.4356 2.00000 96 -13.2780 2.00000 97 -13.1966 2.00000 98 -13.1252 2.00000 99 -13.0578 2.00000 100 -12.9084 2.00000 101 -12.6522 2.00000 102 -12.5588 2.00000 103 -12.4121 2.00000 104 -12.3648 2.00000 105 -12.2464 2.00000 106 -12.2283 2.00000 107 -12.1907 2.00000 108 -12.0496 2.00000 109 -11.8692 2.00000 110 -11.8657 2.00000 111 -11.7562 2.00000 112 -11.6644 2.00000 113 -11.6276 2.00000 114 -11.5331 2.00000 115 -11.5293 2.00000 116 -11.3459 2.00000 117 -11.3318 2.00000 118 -11.1915 2.00000 119 -11.1094 2.00000 120 -11.0710 2.00000 121 -10.9387 2.00000 122 -10.9033 2.00000 123 -10.8949 2.00000 124 -10.8505 2.00000 125 -10.8017 2.00000 126 -10.7988 2.00000 127 -10.7450 2.00000 128 -10.6609 2.00000 129 -10.5817 2.00000 130 -10.5743 2.00000 131 -10.4494 2.00000 132 -10.4266 2.00000 133 -10.3838 2.00000 134 -10.1741 2.00000 135 -10.1641 2.00000 136 -10.0933 2.00000 137 -10.0878 2.00000 138 -10.0548 2.00000 139 -9.9728 2.00000 140 -9.9241 2.00000 141 -9.7187 2.00000 142 -9.6833 2.00000 143 -9.5513 2.00000 144 -9.4244 2.00000 145 -9.4120 2.00000 146 -9.3540 2.00000 147 -9.3164 2.00000 148 -9.2742 2.00000 149 -9.1347 2.00000 150 -9.0428 2.00000 151 -8.9785 2.00000 152 -8.9521 2.00000 153 -8.8900 2.00000 154 -8.6704 2.00000 155 -8.4485 2.00000 156 -8.4022 2.00000 157 -8.3705 2.00000 158 -8.2998 2.00000 159 -8.2173 2.00000 160 -8.1658 2.00000 161 -7.9907 2.00000 162 -7.9847 2.00000 163 -7.9594 2.00000 164 -7.9539 2.00000 165 -7.9185 2.00000 166 -7.8469 2.00000 167 -7.7765 2.00000 168 -7.7704 2.00000 169 -7.7399 2.00000 170 -7.6472 2.00000 171 -7.6378 2.00000 172 -7.5768 2.00000 173 -7.5023 2.00000 174 -7.4922 2.00000 175 -7.4790 2.00000 176 -7.4187 2.00000 177 -7.4011 2.00000 178 -7.2902 2.00000 179 -7.2397 2.00000 180 -7.2176 2.00000 181 -7.1788 2.00000 182 -7.1612 2.00000 183 -7.1253 2.00000 184 -7.0831 2.00000 185 -7.0650 2.00000 186 -7.0533 2.00000 187 -7.0279 2.00000 188 -6.9400 2.00000 189 -6.9390 2.00000 190 -6.9004 2.00000 191 -6.8966 2.00000 192 -6.8236 2.00000 193 -6.8195 2.00000 194 -6.7237 2.00000 195 -6.7226 2.00000 196 -6.6965 2.00000 197 -6.6701 2.00000 198 -6.5372 2.00000 199 -6.4518 2.00000 200 -6.4034 2.00000 201 -6.3507 2.00000 202 -6.3077 2.00000 203 -6.2758 2.00000 204 -6.2249 2.00000 205 -6.1907 2.00000 206 -6.1475 2.00000 207 -6.1147 2.00000 208 -6.0814 2.00000 209 -6.0507 2.00000 210 -6.0469 2.00000 211 -6.0304 2.00000 212 -6.0297 2.00000 213 -6.0229 2.00000 214 -6.0008 2.00000 215 -5.9964 2.00000 216 -5.9904 2.00000 217 -5.9776 2.00000 218 -5.9524 2.00000 219 -5.9277 2.00000 220 -5.9147 2.00000 221 -5.8706 2.00000 222 -5.8658 2.00000 223 -5.8539 2.00000 224 -5.8061 2.00000 225 -5.7945 2.00000 226 -5.7776 2.00000 227 -5.7607 2.00000 228 -5.7468 2.00000 229 -5.7132 2.00000 230 -5.6932 2.00000 231 -5.6796 2.00000 232 -5.6332 2.00000 233 -5.6097 2.00000 234 -5.5079 2.00000 235 -5.4893 2.00000 236 -5.4646 2.00000 237 -5.3974 2.00000 238 -5.3432 2.00000 239 -5.2857 2.00000 240 -5.2790 2.00000 241 -5.1912 2.00000 242 -5.1818 2.00000 243 -5.1738 2.00000 244 -5.1650 2.00000 245 -5.1586 2.00000 246 -5.1210 2.00000 247 -5.1181 2.00000 248 -5.1017 2.00000 249 -5.0856 2.00000 250 -5.0538 2.00000 251 -5.0436 2.00000 252 -5.0241 2.00000 253 -5.0155 2.00000 254 -4.9702 2.00000 255 -4.9206 2.00000 256 -4.9125 2.00000 257 -4.8817 2.00000 258 -4.8787 2.00000 259 -4.8244 2.00000 260 -4.8009 2.00000 261 -4.7766 2.00000 262 -4.7519 2.00000 263 -4.7315 2.00000 264 -4.7005 2.00000 265 -4.6861 2.00000 266 -4.5707 2.00000 267 -4.4603 2.00000 268 -4.3429 2.00000 269 -3.8507 2.00000 270 -3.6869 2.00000 271 -3.6565 2.00000 272 -3.5171 2.00000 273 -3.1436 2.00000 274 -3.0903 2.00000 275 -3.0828 2.00000 276 -3.0622 2.00000 277 -3.0082 2.00000 278 -2.9417 2.00000 279 -2.9376 2.00000 280 -2.9183 2.00000 281 -0.0709 0.00000 282 -0.0405 0.00000 283 0.5439 0.00000 284 0.7168 0.00000 285 0.7497 0.00000 286 0.9031 0.00000 287 0.9315 0.00000 288 1.2193 0.00000 289 1.6093 0.00000 290 1.7068 0.00000 291 1.7251 0.00000 292 1.7678 0.00000 293 1.8642 0.00000 294 1.8893 0.00000 295 1.9786 0.00000 296 2.0742 0.00000 297 2.1167 0.00000 298 2.1462 0.00000 299 2.2231 0.00000 300 2.3473 0.00000 301 2.3731 0.00000 302 2.4237 0.00000 303 2.5106 0.00000 304 2.5512 0.00000 305 2.5912 0.00000 306 2.6348 0.00000 307 2.6895 0.00000 308 2.6921 0.00000 309 2.7705 0.00000 310 2.7954 0.00000 311 2.8321 0.00000 312 2.8930 0.00000 313 2.9152 0.00000 314 2.9992 0.00000 315 3.0334 0.00000 316 3.0878 0.00000 317 3.1661 0.00000 318 3.1713 0.00000 319 3.2176 0.00000 320 3.2273 0.00000 321 3.2348 0.00000 322 3.2627 0.00000 323 3.2753 0.00000 324 3.3590 0.00000 325 3.3880 0.00000 326 3.4213 0.00000 327 3.4492 0.00000 328 3.4717 0.00000 329 3.5293 0.00000 330 3.5841 0.00000 331 3.6048 0.00000 332 3.6464 0.00000 333 3.6662 0.00000 334 3.7249 0.00000 335 3.7495 0.00000 336 3.7538 0.00000 337 3.7726 0.00000 338 3.8033 0.00000 339 3.8035 0.00000 340 3.8142 0.00000 341 3.8648 0.00000 342 3.8980 0.00000 343 3.9111 0.00000 344 3.9299 0.00000 345 3.9673 0.00000 346 4.0427 0.00000 347 4.0543 0.00000 348 4.0833 0.00000 349 4.1108 0.00000 350 4.1144 0.00000 351 4.1593 0.00000 352 4.1687 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.092 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.092 -1.337 0.000 0.003 -0.002 0.000 0.003 -0.002 0.000 0.000 -18.259 0.000 0.000 -17.960 0.000 0.000 0.001 0.003 0.000 -18.264 0.007 0.000 -17.965 0.007 -0.001 -0.002 0.000 0.007 -18.256 0.000 0.007 -17.957 0.000 0.000 -17.960 0.000 0.000 -17.658 0.000 0.000 0.001 0.003 0.000 -17.965 0.007 0.000 -17.663 0.007 -0.001 -0.002 0.000 0.007 -17.957 0.000 0.007 -17.656 0.000 0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 0.000 0.000 0.002 0.000 -0.000 0.002 0.000 -0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.006 0.001 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.022 0.000 -0.048 0.022 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.196 0.000 -0.224 0.090 0.000 0.191 -0.075 0.000 0.000 -0.008 0.008 0.001 0.000 0.000 3.153 0.000 0.000 -1.140 0.000 0.000 0.056 -0.039 0.000 0.000 0.000 0.047 -0.224 0.000 2.611 0.367 0.000 -0.664 -0.295 0.000 0.000 -0.039 0.006 0.008 -0.022 0.090 0.000 0.367 3.165 0.000 -0.295 -1.133 0.000 0.000 -0.015 -0.026 -0.026 0.000 0.000 -1.140 0.000 0.000 1.138 0.000 0.000 -0.049 0.032 0.000 0.000 0.000 -0.048 0.191 0.000 -0.664 -0.295 0.000 0.726 0.225 0.000 0.000 0.030 -0.004 -0.007 0.022 -0.075 0.000 -0.295 -1.133 0.000 0.225 1.113 0.000 0.000 0.012 0.020 0.025 0.000 0.000 0.056 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.039 0.000 0.000 0.032 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.039 -0.015 0.000 0.030 0.012 0.000 0.000 0.005 -0.001 -0.001 -0.004 0.008 0.000 0.006 -0.026 0.000 -0.004 0.020 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.008 -0.026 0.000 -0.007 0.025 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130520 Edisp (eV): -9.52916 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127432.90959126734.83796************ -0.00000 0.00000 709.08062 Hartree136435.28192136427.80452************ -0.00000 -0.00000 440.50357 E(xc) -2505.57985 -2509.43143 -2506.59389 -0.00000 0.00000 2.12997 Local ************************254747.18542 0.00000 -0.00000 -1100.45885 n-local -683.06024 -691.92087 -680.73704 0.00000 -0.00000 -2.77920 augment 154.34609 170.08460 156.02754 0.00000 -0.00000 -2.60088 Kinetic 10154.48085 10374.86284 10179.45132 -0.00000 -0.00000 -46.19430 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.70640 -11.20131 -8.36186 0.00000 -0.00000 0.41848 ------------------------------------------------------------------------------------- Total -5.40929 -5.92617 -3.47665 0.00000 0.00000 0.09942 in kB -2.24869 -2.46356 -1.44528 0.00000 0.00000 0.04133 external pressure = -2.05 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.603E+02 -.357E-11 0.133E+04 0.598E+02 -.124E-13 -.133E+04 0.593E+00 0.000E+00 -.136E+01 0.206E-03 -.173E-11 -.462E-02 -.508E+02 0.227E-12 0.873E+03 0.503E+02 -.403E-13 -.870E+03 0.516E+00 0.000E+00 -.318E+01 0.671E-03 0.114E-11 -.171E-03 0.867E+02 -.649E+02 0.670E+03 -.869E+02 0.644E+02 -.667E+03 0.128E+00 0.400E+00 -.242E+01 -.105E-02 0.100E-03 0.118E-02 0.867E+02 0.649E+02 0.670E+03 -.869E+02 -.644E+02 -.667E+03 0.128E+00 -.400E+00 -.242E+01 -.105E-02 -.100E-03 0.118E-02 -.834E+02 -.227E-11 0.773E+03 0.831E+02 0.115E-13 -.772E+03 0.335E+00 0.000E+00 -.609E+00 -.836E-03 0.205E-11 -.247E-03 -.606E+02 0.215E-11 0.135E+04 0.592E+02 -.231E-13 -.134E+04 0.131E+01 0.000E+00 -.253E+01 0.428E-03 0.138E-11 -.683E-04 -.651E+01 -.448E+02 0.135E+04 0.764E+01 0.453E+02 -.135E+04 -.104E+01 -.439E+00 -.306E+01 0.205E-02 -.347E-03 -.579E-03 -.651E+01 0.448E+02 0.135E+04 0.764E+01 -.453E+02 -.135E+04 -.104E+01 0.439E+00 -.306E+01 0.205E-02 0.347E-03 -.579E-03 -.471E+01 0.213E+02 0.230E+03 0.443E+01 -.206E+02 -.229E+03 0.284E+00 -.649E+00 -.106E+01 -.281E-03 -.195E-04 -.951E-04 -.471E+01 -.213E+02 0.230E+03 0.443E+01 0.206E+02 -.229E+03 0.284E+00 0.649E+00 -.106E+01 -.281E-03 0.195E-04 -.951E-04 -.137E+02 0.639E+01 -.130E+03 0.137E+02 -.579E+01 0.132E+03 0.461E-01 -.604E+00 -.193E+01 -.547E-05 -.520E-03 -.777E-04 -.137E+02 -.639E+01 -.130E+03 0.137E+02 0.579E+01 0.132E+03 0.461E-01 0.604E+00 -.193E+01 -.547E-05 0.520E-03 -.777E-04 0.112E+02 -.417E-12 -.152E+03 -.115E+02 0.738E-14 0.153E+03 0.300E+00 0.000E+00 -.157E+01 0.184E-04 0.105E-12 -.134E-03 0.529E+01 -.338E-12 -.136E+03 -.495E+01 -.952E-15 0.137E+03 -.349E+00 0.000E+00 -.123E+01 0.324E-04 0.155E-12 0.406E-03 -.599E+00 0.193E+02 -.151E+03 0.331E+00 -.192E+02 0.153E+03 0.244E+00 -.127E+00 -.190E+01 -.442E-03 -.465E-03 -.732E-04 -.599E+00 -.193E+02 -.151E+03 0.331E+00 0.192E+02 0.153E+03 0.244E+00 0.127E+00 -.190E+01 -.442E-03 0.465E-03 -.732E-04 0.622E+01 0.275E+02 0.777E+02 -.644E+01 -.295E+02 -.737E+02 0.211E+00 0.202E+01 -.408E+01 0.127E-02 -.186E-02 0.935E-03 0.622E+01 -.275E+02 0.777E+02 -.644E+01 0.295E+02 -.737E+02 0.211E+00 -.202E+01 -.408E+01 0.127E-02 0.186E-02 0.935E-03 -.242E+01 0.127E+02 0.109E+03 0.381E+01 -.133E+02 -.108E+03 -.135E+01 0.622E+00 -.532E+00 0.919E-03 -.748E-03 -.726E-03 -.242E+01 -.127E+02 0.109E+03 0.381E+01 0.133E+02 -.108E+03 -.135E+01 -.622E+00 -.532E+00 0.919E-03 0.748E-03 -.726E-03 0.220E+02 0.434E+02 -.858E+03 -.204E+02 -.439E+02 0.865E+03 -.167E+01 0.521E+00 -.694E+01 0.915E-03 0.540E-04 0.207E-03 0.220E+02 -.434E+02 -.858E+03 -.204E+02 0.439E+02 0.865E+03 -.167E+01 -.521E+00 -.694E+01 0.915E-03 -.540E-04 0.207E-03 -.808E+01 0.161E+02 -.845E+03 0.886E+01 -.148E+02 0.853E+03 -.831E+00 -.135E+01 -.771E+01 0.581E-03 -.218E-02 -.165E-02 -.808E+01 -.161E+02 -.845E+03 0.886E+01 0.148E+02 0.853E+03 -.831E+00 0.135E+01 -.771E+01 0.581E-03 0.218E-02 -.165E-02 0.119E+02 0.556E-12 0.866E+03 -.118E+02 -.219E-14 -.866E+03 -.167E+00 0.000E+00 0.115E+00 0.702E-03 -.500E-12 -.251E-02 -.645E+02 -.615E-11 0.287E+03 0.646E+02 -.494E-14 -.286E+03 -.145E+00 0.000E+00 -.775E+00 0.117E-02 -.409E-12 0.193E-02 -.488E+02 -.545E+02 0.622E+03 0.492E+02 0.548E+02 -.621E+03 -.328E+00 -.235E+00 -.687E+00 0.436E-03 0.246E-03 0.592E-03 -.488E+02 0.545E+02 0.622E+03 0.492E+02 -.548E+02 -.621E+03 -.328E+00 0.235E+00 -.687E+00 0.436E-03 -.246E-03 0.592E-03 0.133E+02 0.133E-11 0.100E+04 -.128E+02 -.169E-13 -.100E+04 -.629E+00 0.000E+00 0.585E+00 -.913E-03 0.193E-11 0.904E-03 0.279E+02 0.215E-11 0.110E+04 -.284E+02 -.577E-14 -.110E+04 0.553E+00 0.000E+00 0.619E+00 -.990E-03 0.198E-11 -.639E-04 0.483E+02 -.329E+02 0.110E+04 -.489E+02 0.333E+02 -.110E+04 0.518E+00 -.418E+00 0.104E+01 -.847E-03 0.137E-02 -.176E-02 0.483E+02 0.329E+02 0.110E+04 -.489E+02 -.333E+02 -.110E+04 0.518E+00 0.418E+00 0.104E+01 -.847E-03 -.137E-02 -.176E-02 -.144E+03 -.138E+03 -.143E+03 0.170E+03 0.166E+03 0.161E+03 -.261E+02 -.284E+02 -.183E+02 0.240E-02 -.605E-03 0.874E-03 -.144E+03 0.138E+03 -.143E+03 0.170E+03 -.166E+03 0.161E+03 -.261E+02 0.284E+02 -.183E+02 0.240E-02 0.605E-03 0.874E-03 -.128E+03 0.246E+03 -.299E+02 0.155E+03 -.282E+03 0.356E+02 -.272E+02 0.359E+02 -.579E+01 0.266E-02 -.310E-02 0.130E-02 -.128E+03 -.246E+03 -.299E+02 0.155E+03 0.282E+03 0.356E+02 -.272E+02 -.359E+02 -.579E+01 0.266E-02 0.310E-02 0.130E-02 0.234E+03 0.646E+02 -.130E+03 -.277E+03 -.713E+02 0.146E+03 0.425E+02 0.665E+01 -.159E+02 -.211E-03 -.135E-02 -.430E-04 0.234E+03 -.646E+02 -.130E+03 -.277E+03 0.713E+02 0.146E+03 0.425E+02 -.665E+01 -.159E+02 -.211E-03 0.135E-02 -.430E-04 -.883E+02 -.200E+03 -.855E+02 0.102E+03 0.238E+03 0.971E+02 -.140E+02 -.381E+02 -.116E+02 -.239E-03 0.151E-03 -.390E-03 -.883E+02 0.200E+03 -.855E+02 0.102E+03 -.238E+03 0.971E+02 -.140E+02 0.381E+02 -.116E+02 -.239E-03 -.151E-03 -.390E-03 -.569E+02 0.216E+03 -.601E+02 0.641E+02 -.256E+03 0.714E+02 -.718E+01 0.401E+02 -.114E+02 -.190E-02 -.164E-02 -.332E-04 -.569E+02 -.216E+03 -.601E+02 0.641E+02 0.256E+03 0.714E+02 -.718E+01 -.401E+02 -.114E+02 -.190E-02 0.164E-02 -.332E-04 0.200E+03 -.376E+02 0.113E+02 -.237E+03 0.499E+02 -.418E+01 0.373E+02 -.123E+02 -.715E+01 -.393E-03 0.580E-03 0.145E-02 0.200E+03 0.376E+02 0.113E+02 -.237E+03 -.499E+02 -.418E+01 0.373E+02 0.123E+02 -.715E+01 -.393E-03 -.580E-03 0.145E-02 0.165E+02 -.187E+02 0.611E+03 -.219E+02 0.292E+02 -.644E+03 0.529E+01 -.104E+02 0.329E+02 -.208E-03 -.591E-03 0.544E-03 0.165E+02 0.187E+02 0.611E+03 -.219E+02 -.292E+02 -.644E+03 0.529E+01 0.104E+02 0.329E+02 -.208E-03 0.591E-03 0.544E-03 -.691E+02 0.175E+02 0.654E+03 0.772E+02 -.164E+02 -.695E+03 -.805E+01 -.104E+01 0.413E+02 0.137E-02 -.690E-03 -.171E-02 -.691E+02 -.175E+02 0.654E+03 0.772E+02 0.164E+02 -.695E+03 -.805E+01 0.104E+01 0.413E+02 0.137E-02 0.690E-03 -.171E-02 0.129E+03 0.142E-13 -.168E+03 -.931E+02 0.299E-13 0.184E+03 -.363E+02 0.000E+00 -.156E+02 -.347E-02 0.513E-12 0.500E-02 -.374E+02 0.436E+02 0.629E+03 0.600E+02 -.265E+02 -.635E+03 -.226E+02 -.170E+02 0.611E+01 0.102E-02 -.252E-03 -.148E-02 -.374E+02 -.436E+02 0.629E+03 0.600E+02 0.265E+02 -.635E+03 -.226E+02 0.170E+02 0.611E+01 0.102E-02 0.252E-03 -.148E-02 -.188E+03 -.112E+03 -.223E+03 0.211E+03 0.110E+03 0.260E+03 -.224E+02 0.225E+01 -.367E+02 -.142E-03 0.111E-03 0.683E-03 -.188E+03 0.112E+03 -.223E+03 0.211E+03 -.110E+03 0.260E+03 -.224E+02 -.225E+01 -.367E+02 -.142E-03 -.111E-03 0.683E-03 -.201E+02 0.156E+03 -.306E+03 -.873E+01 -.149E+03 0.332E+03 0.288E+02 -.740E+01 -.253E+02 0.309E-02 -.209E-02 0.246E-02 -.201E+02 -.156E+03 -.306E+03 -.873E+01 0.149E+03 0.332E+03 0.288E+02 0.740E+01 -.253E+02 0.309E-02 0.209E-02 0.246E-02 0.489E+02 0.674E+02 0.540E+03 -.588E+02 -.426E+02 -.556E+03 0.996E+01 -.248E+02 0.159E+02 -.292E-03 -.257E-03 0.497E-03 0.489E+02 -.674E+02 0.540E+03 -.588E+02 0.426E+02 -.556E+03 0.996E+01 0.248E+02 0.159E+02 -.292E-03 0.257E-03 0.497E-03 0.724E+02 -.249E+03 -.644E+03 -.825E+02 0.284E+03 0.632E+03 0.102E+02 -.344E+02 0.119E+02 0.306E-03 -.159E-02 -.139E-02 0.724E+02 0.249E+03 -.644E+03 -.825E+02 -.284E+03 0.632E+03 0.102E+02 0.344E+02 0.119E+02 0.306E-03 0.159E-02 -.139E-02 0.133E+03 0.287E+03 -.749E+03 -.149E+03 -.321E+03 0.743E+03 0.161E+02 0.336E+02 0.605E+01 0.107E-02 0.685E-03 -.246E-03 0.133E+03 -.287E+03 -.749E+03 -.149E+03 0.321E+03 0.743E+03 0.161E+02 -.336E+02 0.605E+01 0.107E-02 -.685E-03 -.246E-03 -.262E+03 0.219E+02 -.654E+03 0.298E+03 -.169E+02 0.641E+03 -.362E+02 -.503E+01 0.133E+02 -.161E-02 -.285E-03 0.127E-02 -.262E+03 -.219E+02 -.654E+03 0.298E+03 0.169E+02 0.641E+03 -.362E+02 0.503E+01 0.133E+02 -.161E-02 0.285E-03 0.127E-02 0.186E+03 -.196E+03 -.722E+03 -.206E+03 0.224E+03 0.714E+03 0.209E+02 -.278E+02 0.821E+01 0.206E-02 -.287E-02 0.274E-03 0.186E+03 0.196E+03 -.722E+03 -.206E+03 -.224E+03 0.714E+03 0.209E+02 0.278E+02 0.821E+01 0.206E-02 0.287E-02 0.274E-03 0.132E+03 0.221E+03 -.660E+03 -.148E+03 -.247E+03 0.649E+03 0.169E+02 0.266E+02 0.109E+02 0.927E-03 -.641E-03 0.372E-03 0.132E+03 -.221E+03 -.660E+03 -.148E+03 0.247E+03 0.649E+03 0.169E+02 -.266E+02 0.109E+02 0.927E-03 0.641E-03 0.372E-03 -.280E+03 0.554E+02 -.749E+03 0.320E+03 -.627E+02 0.744E+03 -.401E+02 0.738E+01 0.488E+01 0.118E-03 -.221E-02 -.586E-03 -.280E+03 -.554E+02 -.749E+03 0.320E+03 0.627E+02 0.744E+03 -.401E+02 -.738E+01 0.488E+01 0.118E-03 0.221E-02 -.586E-03 0.954E+00 0.487E+02 -.125E+04 0.348E+01 -.476E+02 0.131E+04 -.443E+01 -.119E+01 -.531E+02 0.123E-03 0.365E-03 -.122E-02 0.954E+00 -.487E+02 -.125E+04 0.348E+01 0.476E+02 0.131E+04 -.443E+01 0.119E+01 -.531E+02 0.123E-03 -.365E-03 -.122E-02 0.341E+02 0.193E+02 -.125E+04 -.417E+02 -.199E+02 0.130E+04 0.754E+01 0.615E+00 -.536E+02 -.107E-02 -.165E-02 -.197E-02 0.341E+02 -.193E+02 -.125E+04 -.417E+02 0.199E+02 0.130E+04 0.754E+01 -.615E+00 -.536E+02 -.107E-02 0.165E-02 -.197E-02 -.127E+03 0.659E-12 -.592E+03 0.958E+02 -.548E-14 0.573E+03 0.314E+02 0.000E+00 0.182E+02 -.487E-03 0.391E-12 -.312E-02 0.138E+03 -.290E-11 -.260E+03 -.103E+03 -.370E-13 0.268E+03 -.355E+02 0.000E+00 -.855E+01 -.184E-02 -.447E-12 -.161E-02 -.146E+03 0.113E-11 -.571E+03 0.115E+03 0.528E-14 0.560E+03 0.306E+02 0.000E+00 0.105E+02 -.938E-03 -.881E-13 -.281E-04 -.148E+01 -.648E+02 0.901E+03 -.668E+01 0.972E+02 -.907E+03 0.816E+01 -.324E+02 0.575E+01 -.137E-02 0.157E-03 -.681E-03 -.148E+01 0.648E+02 0.901E+03 -.668E+01 -.972E+02 -.907E+03 0.816E+01 0.324E+02 0.575E+01 -.137E-02 -.157E-03 -.681E-03 0.123E+03 -.128E+03 -.569E+03 -.122E+03 0.127E+03 0.531E+03 -.103E+01 0.129E+01 0.383E+02 -.757E-03 -.172E-02 -.217E-02 0.123E+03 0.128E+03 -.569E+03 -.122E+03 -.127E+03 0.531E+03 -.103E+01 -.129E+01 0.383E+02 -.757E-03 0.172E-02 -.217E-02 0.101E+03 0.166E+03 -.543E+03 -.109E+03 -.168E+03 0.508E+03 0.785E+01 0.127E+01 0.355E+02 0.106E-02 -.150E-02 0.148E-02 0.101E+03 -.166E+03 -.543E+03 -.109E+03 0.168E+03 0.508E+03 0.785E+01 -.127E+01 0.355E+02 0.106E-02 0.150E-02 0.148E-02 0.146E+02 0.550E+01 0.863E+03 0.648E+01 0.417E+01 -.839E+03 -.211E+02 -.965E+01 -.238E+02 -.173E-02 0.145E-02 0.104E-02 0.146E+02 -.550E+01 0.863E+03 0.648E+01 -.417E+01 -.839E+03 -.211E+02 0.965E+01 -.238E+02 -.173E-02 -.145E-02 0.104E-02 0.615E+02 -.340E-12 0.275E+03 -.385E+02 0.306E-13 -.243E+03 -.229E+02 0.000E+00 -.322E+02 -.265E-02 -.147E-12 0.193E-02 -.134E+03 0.186E-11 -.947E+03 0.138E+03 -.147E-13 0.907E+03 -.422E+01 0.000E+00 0.397E+02 -.111E-01 0.154E-12 0.515E-03 0.412E+02 0.223E-12 0.878E+02 -.431E+02 0.213E-14 -.961E+02 0.178E+01 0.000E+00 0.831E+01 -.186E-03 0.539E-13 0.175E-03 0.899E+02 -.708E-14 -.917E+02 -.971E+02 0.358E-14 0.963E+02 0.710E+01 0.000E+00 -.463E+01 -.199E-04 0.411E-13 0.270E-03 0.540E+02 0.931E+01 0.149E+03 -.599E+02 -.946E+01 -.153E+03 0.583E+01 0.117E+00 0.374E+01 -.104E-03 0.262E-04 -.249E-04 0.540E+02 -.931E+01 0.149E+03 -.599E+02 0.946E+01 -.153E+03 0.583E+01 -.117E+00 0.374E+01 -.104E-03 -.262E-04 -.249E-04 -.858E+00 0.526E+02 0.304E+02 0.644E+00 -.579E+02 -.251E+02 0.193E+00 0.521E+01 -.522E+01 -.844E-04 -.111E-03 0.198E-03 -.858E+00 -.526E+02 0.304E+02 0.644E+00 0.579E+02 -.251E+02 0.193E+00 -.521E+01 -.522E+01 -.844E-04 0.111E-03 0.198E-03 -.423E+02 -.678E+01 0.731E+02 0.450E+02 0.514E+01 -.807E+02 -.277E+01 0.168E+01 0.756E+01 0.921E-04 -.655E-04 0.111E-03 -.423E+02 0.678E+01 0.731E+02 0.450E+02 -.514E+01 -.807E+02 -.277E+01 -.168E+01 0.756E+01 0.921E-04 0.655E-04 0.111E-03 0.202E+02 -.441E+02 -.184E+02 -.273E+02 0.475E+02 0.179E+02 0.706E+01 -.334E+01 0.526E+00 0.175E-03 -.185E-03 0.126E-04 0.202E+02 0.441E+02 -.184E+02 -.273E+02 -.475E+02 0.179E+02 0.706E+01 0.334E+01 0.526E+00 0.175E-03 0.185E-03 0.126E-04 -.638E+02 0.267E+02 -.671E+02 0.716E+02 -.257E+02 0.690E+02 -.779E+01 -.106E+01 -.187E+01 0.322E-03 -.264E-03 0.400E-04 -.638E+02 -.267E+02 -.671E+02 0.716E+02 0.257E+02 0.690E+02 -.779E+01 0.106E+01 -.187E+01 0.322E-03 0.264E-03 0.400E-04 -.481E+01 0.510E+02 0.529E+02 0.413E+01 -.549E+02 -.602E+02 0.721E+00 0.379E+01 0.731E+01 -.496E-04 -.367E-03 -.186E-03 -.481E+01 -.510E+02 0.529E+02 0.413E+01 0.549E+02 -.602E+02 0.721E+00 -.379E+01 0.731E+01 -.496E-04 0.367E-03 -.186E-03 0.888E+01 0.885E+02 0.978E+02 -.896E+01 -.964E+02 -.992E+02 0.107E+00 0.787E+01 0.135E+01 -.276E-04 -.139E-03 0.188E-03 0.888E+01 -.885E+02 0.978E+02 -.896E+01 0.964E+02 -.992E+02 0.107E+00 -.787E+01 0.135E+01 -.276E-04 0.139E-03 0.188E-03 -.150E+02 0.274E+01 0.139E+02 0.185E+02 -.156E+01 -.786E+01 -.348E+01 -.121E+01 -.599E+01 0.111E-03 -.335E-04 0.451E-03 -.150E+02 -.274E+01 0.139E+02 0.185E+02 0.156E+01 -.786E+01 -.348E+01 0.121E+01 -.599E+01 0.111E-03 0.335E-04 0.451E-03 -.356E+02 -.395E-12 -.218E+03 0.365E+02 0.318E-15 0.227E+03 -.837E+00 0.000E+00 -.849E+01 -.228E-03 0.316E-13 -.186E-03 -.938E+02 0.239E-12 -.553E+02 0.102E+03 0.293E-14 0.518E+02 -.778E+01 0.000E+00 0.359E+01 -.423E-03 -.958E-14 0.105E-03 0.438E+02 0.395E-12 0.530E+02 -.465E+02 0.228E-14 -.606E+02 0.274E+01 0.000E+00 0.763E+01 -.219E-03 -.501E-13 -.323E-03 -.397E+02 -.297E-12 -.180E+03 0.406E+02 0.146E-14 0.186E+03 -.924E+00 0.000E+00 -.696E+01 -.194E-03 0.875E-14 0.982E-04 0.933E+02 0.347E-12 -.115E+03 -.100E+03 0.136E-14 0.120E+03 0.666E+01 0.000E+00 -.522E+01 -.221E-03 -.134E-12 -.120E-03 -.105E+03 0.351E-12 -.537E+02 0.113E+03 -.459E-15 0.501E+02 -.767E+01 0.000E+00 0.368E+01 0.199E-03 -.602E-13 -.240E-03 -.506E+02 0.220E+02 0.965E+02 0.557E+02 -.244E+02 -.927E+02 -.508E+01 0.235E+01 -.381E+01 0.286E-04 -.514E-04 -.480E-04 -.506E+02 -.220E+02 0.965E+02 0.557E+02 0.244E+02 -.927E+02 -.508E+01 -.235E+01 -.381E+01 0.286E-04 0.514E-04 -.480E-04 0.200E+02 0.491E+02 0.193E+03 -.221E+02 -.553E+02 -.197E+03 0.211E+01 0.612E+01 0.398E+01 -.760E-04 0.427E-04 -.694E-04 0.200E+02 -.491E+02 0.193E+03 -.221E+02 0.553E+02 -.197E+03 0.211E+01 -.612E+01 0.398E+01 -.760E-04 -.427E-04 -.694E-04 0.632E+02 -.194E+02 -.165E+03 -.699E+02 0.176E+02 0.169E+03 0.670E+01 0.182E+01 -.435E+01 0.109E-03 -.188E-03 -.298E-03 0.632E+02 0.194E+02 -.165E+03 -.699E+02 -.176E+02 0.169E+03 0.670E+01 -.182E+01 -.435E+01 0.109E-03 0.188E-03 -.298E-03 -.933E+01 -.465E+02 -.162E+03 0.150E+02 0.499E+02 0.166E+03 -.572E+01 -.342E+01 -.389E+01 -.230E-03 -.189E-03 -.295E-03 -.933E+01 0.465E+02 -.162E+03 0.150E+02 -.499E+02 0.166E+03 -.572E+01 0.342E+01 -.389E+01 -.230E-03 0.189E-03 -.295E-03 0.438E+02 0.152E+02 -.190E+03 -.483E+02 -.126E+02 0.197E+03 0.448E+01 -.269E+01 -.630E+01 0.684E-04 -.310E-03 0.669E-05 0.438E+02 -.152E+02 -.190E+03 -.483E+02 0.126E+02 0.197E+03 0.448E+01 0.269E+01 -.630E+01 0.684E-04 0.310E-03 0.669E-05 -.117E+02 0.500E+02 -.133E+03 0.173E+02 -.532E+02 0.135E+03 -.560E+01 0.317E+01 -.215E+01 0.240E-03 -.436E-03 0.152E-03 -.117E+02 -.500E+02 -.133E+03 0.173E+02 0.532E+02 0.135E+03 -.560E+01 -.317E+01 -.215E+01 0.240E-03 0.436E-03 0.152E-03 0.178E+02 0.694E+02 0.167E+03 -.191E+02 -.769E+02 -.169E+03 0.129E+01 0.755E+01 0.168E+01 -.116E-03 0.913E-04 -.916E-05 0.178E+02 -.694E+02 0.167E+03 -.191E+02 0.769E+02 -.169E+03 0.129E+01 -.755E+01 0.168E+01 -.116E-03 -.913E-04 -.916E-05 0.458E+02 -.370E+02 0.197E+03 -.502E+02 0.419E+02 -.202E+03 0.441E+01 -.489E+01 0.434E+01 0.180E-04 -.129E-03 0.635E-04 0.458E+02 0.370E+02 0.197E+03 -.502E+02 -.419E+02 -.202E+03 0.441E+01 0.489E+01 0.434E+01 0.180E-04 0.129E-03 0.635E-04 -.171E+02 0.342E-12 0.146E+03 0.198E+02 0.266E-14 -.153E+03 -.278E+01 0.000E+00 0.679E+01 -.105E-03 0.862E-13 0.547E-04 0.643E+02 0.375E-12 -.206E+03 -.718E+02 -.332E-14 0.210E+03 0.752E+01 0.000E+00 -.392E+01 0.345E-03 0.780E-13 -.304E-03 0.848E+02 0.145E-12 0.522E+02 -.931E+02 -.834E-15 -.528E+02 0.822E+01 0.000E+00 0.563E+00 0.388E-03 -.559E-13 0.762E-04 -.810E+02 -.122E-12 -.210E+03 0.873E+02 -.208E-14 0.215E+03 -.636E+01 0.000E+00 -.565E+01 0.490E-04 0.246E-13 0.269E-03 ----------------------------------------------------------------------------------------------- 0.673E+02 0.264E-10 0.130E+03 0.412E-12 -.302E-12 -.566E-11 -.673E+02 0.000E+00 -.130E+03 -.893E-05 0.747E-11 -.485E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.95033 8.02780 1.54940 -0.000562 0.000000 -0.004655 4.45522 8.02780 4.07959 0.003004 0.000000 -0.005946 5.58817 13.20192 4.56195 -0.001442 -0.009784 0.008968 5.58817 2.85368 4.56195 -0.001442 0.009784 0.008968 0.02192 0.00000 4.20755 0.003283 0.000000 -0.006829 3.41340 0.00000 1.34389 0.002464 0.000000 0.000587 2.87137 4.95055 2.17866 0.010463 0.003391 0.001207 2.87137 11.10505 2.17866 0.010463 -0.003391 0.001207 8.87791 12.17675 3.26219 -0.006531 -0.001914 0.005830 8.87791 3.87885 3.26219 -0.006531 0.001914 0.005830 1.39795 12.19408 7.97816 -0.000565 -0.009534 0.000832 1.39795 3.86152 7.97816 -0.000565 0.009534 0.000832 8.39394 0.00000 8.23495 0.004616 0.000000 -0.009383 3.46177 8.02780 7.97517 -0.007688 0.000000 -0.003230 6.16767 11.79847 8.21124 -0.013466 -0.013019 -0.002591 6.16767 4.25713 8.21124 -0.013466 0.013019 -0.002591 8.53278 13.35157 6.15857 -0.019006 0.010356 -0.002838 8.53278 2.70403 6.15857 -0.019006 -0.010356 -0.002838 3.78711 10.75289 5.94040 0.024671 -0.008745 0.017850 3.78711 5.30271 5.94040 0.024671 0.008745 0.017850 8.52554 13.28336 9.90328 -0.019752 0.003709 -0.002022 8.52554 2.77224 9.90328 -0.019752 -0.003709 -0.002022 3.56795 10.76219 9.81409 -0.018236 0.002892 0.028147 3.56795 5.29341 9.81409 -0.018236 -0.002892 0.028147 1.38029 8.02780 2.77809 -0.000868 0.000000 -0.003020 7.55278 8.02780 4.89763 -0.001422 0.000000 0.003281 2.76586 14.11969 3.69272 0.004129 0.000518 0.004722 2.76586 1.93591 3.69272 0.004129 -0.000518 0.004722 6.45480 0.00000 1.99587 -0.013772 0.000000 0.015169 0.41216 0.00000 1.02704 -0.003399 0.000000 -0.000897 5.69350 5.71197 1.17164 -0.004484 -0.009559 0.009278 5.69350 10.34363 1.17164 -0.004484 0.009559 0.009278 4.75705 11.65550 6.59686 0.019161 0.012706 0.018356 4.75705 4.40010 6.59686 0.019161 -0.012706 0.018356 9.49796 12.27990 6.44510 -0.004111 0.001783 0.008774 9.49796 3.77570 6.44510 -0.004111 -0.001783 0.008774 7.19146 13.05059 6.66226 0.022845 -0.008326 0.007703 7.19146 3.00501 6.66226 0.022845 0.008326 0.007703 9.03276 14.67962 6.61273 -0.002672 0.003971 0.010575 9.03276 1.37598 6.61273 -0.002672 -0.003971 0.010575 3.95647 9.35677 6.39905 -0.009154 -0.007684 0.010497 3.95647 6.69883 6.39905 -0.009154 0.007684 0.010497 2.38208 11.23185 6.19279 -0.005869 0.006063 -0.005658 2.38208 4.82375 6.19279 -0.005869 -0.006063 -0.005658 8.42194 13.47990 4.63156 0.002282 -0.011350 -0.027592 8.42194 2.57570 4.63156 0.002282 0.011350 -0.027592 4.03751 10.78012 4.46190 -0.014367 0.014015 -0.034161 4.03751 5.27548 4.46190 -0.014367 -0.014015 -0.034161 1.48723 8.02780 7.12263 0.004418 0.000000 0.009988 7.80644 10.48799 3.19384 0.026143 0.035503 0.009868 7.80644 5.56761 3.19384 0.026143 -0.035503 0.009868 2.08904 14.03381 7.10822 -0.002292 -0.010305 0.000970 2.08904 2.02179 7.10822 -0.002292 0.010305 0.000970 7.31074 10.12489 7.50745 -0.005820 0.007887 -0.009784 7.31074 5.93071 7.50745 -0.005820 -0.007887 -0.009784 0.80798 10.99437 4.00918 -0.026644 0.017660 -0.026738 0.80798 5.06123 4.00918 -0.026644 -0.017660 -0.026738 2.97437 11.99253 9.15822 0.011057 0.004342 -0.001595 2.97437 4.06307 9.15822 0.011057 -0.004342 -0.001595 7.74949 12.06910 9.43512 0.017391 0.018263 -0.014156 7.74949 3.98650 9.43512 0.017391 -0.018263 -0.014156 0.24743 13.24536 9.20948 -0.029604 -0.002219 0.004135 0.24743 2.81024 9.20948 -0.029604 0.002219 0.004135 7.77540 14.50916 9.38169 0.003753 -0.034235 -0.005151 7.77540 1.54644 9.38169 0.003753 0.034235 -0.005151 2.85409 9.56708 9.15034 0.003281 0.008132 0.001349 2.85409 6.48852 9.15034 0.003281 -0.008132 0.001349 5.00423 10.71080 9.42232 0.006073 -0.006972 -0.005856 5.00423 5.34480 9.42232 0.006073 0.006972 -0.005856 8.64471 13.32620 11.33734 0.012100 0.003672 0.017240 8.64471 2.72940 11.33734 0.012100 -0.003672 0.017240 3.36505 10.74503 11.23643 0.004860 -0.011186 -0.017100 3.36505 5.31057 11.23643 0.004860 0.011186 -0.017100 5.35478 8.02780 8.69533 -0.001213 0.000000 0.018804 6.51254 0.00000 7.33228 0.013312 0.000000 0.002950 0.74407 0.00000 8.82436 -0.014843 0.000000 -0.023883 0.58929 2.95822 2.00792 -0.015163 0.013071 -0.009539 0.58929 13.09738 2.00792 -0.015163 -0.013071 -0.009539 5.28660 13.62712 8.72050 -0.004257 0.011092 0.007754 5.28660 2.42848 8.72050 -0.004257 -0.011092 0.007754 0.42548 10.39022 8.62830 0.006546 0.007492 0.007309 0.42548 5.66538 8.62830 0.006546 -0.007492 0.007309 7.29002 3.11535 2.06803 -0.009479 0.002265 0.001194 7.29002 12.94025 2.06803 -0.009479 -0.002265 0.001194 5.33749 0.00000 4.81850 -0.002014 0.000000 -0.004289 0.93953 0.00000 11.40492 0.000452 0.000000 0.011146 1.26013 8.02780 6.18076 -0.017234 0.000000 0.008862 0.65822 8.02780 7.63000 -0.002023 0.000000 -0.010469 6.95420 10.45407 2.65415 -0.014204 -0.014334 -0.021011 6.95420 5.60153 2.65415 -0.014204 0.014334 -0.021011 7.76407 9.77500 3.89153 0.003127 -0.017455 0.000591 7.76407 6.28060 3.89153 0.003127 0.017455 0.000591 2.39317 13.84267 6.19898 0.001519 0.001017 -0.004400 2.39317 2.21293 6.19898 0.001519 -0.001017 -0.004400 1.19718 14.45124 7.00586 0.004365 0.004660 0.000215 1.19718 1.60436 7.00586 0.004365 -0.004660 0.000215 8.26784 10.24300 7.70824 0.015229 0.002693 0.006329 8.26784 5.81260 7.70824 0.015229 -0.002693 0.006329 7.24880 9.68370 6.63967 0.014304 0.001497 0.008399 7.24880 6.37190 6.63967 0.014304 -0.001497 0.008399 0.80079 10.02195 3.85302 0.007661 -0.010676 0.008707 0.80079 6.03365 3.85302 0.007661 0.010676 0.008707 1.31891 11.14703 4.87076 0.012706 -0.005085 0.018766 1.31891 4.90857 4.87076 0.012706 0.005085 0.018766 5.47121 8.02780 9.65962 -0.008237 0.000000 -0.006245 6.24034 8.02780 8.30386 0.026758 0.000000 -0.027281 6.16603 0.00000 6.41515 -0.005652 0.000000 0.008669 0.89333 0.00000 9.82209 -0.011545 0.000000 -0.002571 5.73622 0.00000 7.91659 0.004118 0.000000 -0.006491 1.61905 0.00000 8.41024 0.015135 0.000000 0.010667 1.34749 2.59960 2.57711 0.010878 -0.008501 0.006853 1.34749 13.45600 2.57711 0.010878 0.008501 0.006853 0.31681 2.14674 1.49647 -0.002356 -0.006264 -0.006168 0.31681 13.90886 1.49647 -0.002356 0.006264 -0.006168 4.50145 13.41973 9.27086 -0.002091 -0.017208 -0.006997 4.50145 2.63587 9.27086 -0.002091 0.017208 -0.006997 6.00564 14.06266 9.25021 0.004640 -0.001148 -0.004606 6.00564 1.99294 9.25021 0.004640 0.001148 -0.004606 9.50786 10.70528 9.39992 -0.000877 -0.002929 -0.001880 9.50786 5.35032 9.39992 -0.000877 0.002929 -0.001880 1.26360 9.92602 8.97063 0.002145 0.001595 -0.004106 1.26360 6.12958 8.97063 0.002145 -0.001595 -0.004106 7.11234 2.16862 1.83959 0.003751 0.003454 0.004221 7.11234 13.88698 1.83959 0.003751 -0.003454 0.004221 6.72840 3.71080 1.51482 -0.000933 0.002484 -0.003221 6.72840 12.34480 1.51482 -0.000933 -0.002484 -0.003221 5.69145 0.00000 3.88411 -0.002094 0.000000 -0.005341 0.09110 0.00000 11.87901 -0.008895 0.000000 -0.011466 4.36368 0.00000 4.72995 0.002527 0.000000 0.000676 1.64810 0.00000 12.06495 -0.022033 0.000000 0.002256 ----------------------------------------------------------------------------------- total drift: -0.015785 0.000000 0.010169 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4755263454 eV energy without entropy= -680.4755263454 energy(sigma->0) = -680.47552635 d Force = 0.7333697E-03[ 0.556E-03, 0.911E-03] d Energy = 0.7465449E-03-0.132E-04 d Force = 0.6377702E+01[ 0.638E+01, 0.637E+01] d Ewald = 0.6377702E+01-0.476E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000747 1 .order -0.000733 -0.000911 -0.000556 (g-gl).g = 0.405E-02 g.g = 0.495E-02 gl.gl = 0.545E-02 g(Force) = 0.495E-02 g(Stress)= 0.000E+00 ortho = 0.971E-04 gamma = 0.74342 trial = 0.18148 opt step = 0.46582 (harmonic = 0.46582) maximal distance =0.00601094 next E = -680.475949 (d E = -0.00117) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3817949E-03 (-0.6661338E-01) number of electron 560.0000001 magnetization augmentation part 34.9598952 magnetization free energy = -0.670945980848E+03 energy without entropy= -0.670945980848E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1326014E-02 (-0.1447281E-02) number of electron 560.0000001 magnetization augmentation part 34.9597417 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9488 0.9488 free energy = -0.670947306862E+03 energy without entropy= -0.670947306862E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.7073960E-04 (-0.3064164E-04) number of electron 560.0000001 magnetization augmentation part 34.9597376 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5029 0.9923 2.0136 free energy = -0.670947236122E+03 energy without entropy= -0.670947236122E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.4207206E-05 (-0.2773955E-04) number of electron 560.0000001 magnetization augmentation part 34.9597451 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3504 2.1793 0.9360 0.9360 free energy = -0.670947231915E+03 energy without entropy= -0.670947231915E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.3471287E-06 (-0.5434300E-05) number of electron 560.0000001 magnetization augmentation part 34.9597451 magnetization free energy = -0.670947231568E+03 energy without entropy= -0.670947231568E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0882 2 -39.8055 3 -39.5954 4 -39.5954 5 -39.9259 6 -40.5865 7 -40.4979 8 -40.4979 9 -44.2141 10 -44.2141 11 -42.4035 12 -42.4035 13 -42.3437 14 -42.3732 15 -42.3217 16 -42.3217 17 -99.0919 18 -99.0919 19 -98.7335 20 -98.7335 21 -97.1090 22 -97.1090 23 -97.2143 24 -97.2143 25 -98.1663 26 -98.3651 27 -98.1932 28 -98.1932 29 -98.1037 30 -97.5084 31 -98.1234 32 -98.1234 33 -78.2760 34 -78.2760 35 -78.5471 36 -78.5471 37 -78.5356 38 -78.5356 39 -78.7031 40 -78.7031 41 -78.2819 42 -78.2819 43 -78.4171 44 -78.4171 45 -78.9839 46 -78.9839 47 -78.2589 48 -78.2589 49 -79.3920 50 -80.3020 51 -80.3020 52 -78.9221 53 -78.9221 54 -79.0158 55 -79.0158 56 -79.9842 57 -79.9842 58 -77.0167 59 -77.0167 60 -76.8840 61 -76.8840 62 -76.8438 63 -76.8438 64 -76.9975 65 -76.9975 66 -77.2078 67 -77.2078 68 -76.9318 69 -76.9318 70 -76.1847 71 -76.1847 72 -76.2787 73 -76.2787 74 -78.5391 75 -78.6500 76 -77.9697 77 -80.2134 78 -80.2134 79 -78.1532 80 -78.1532 81 -78.5401 82 -78.5401 83 -80.3705 84 -80.3705 85 -79.5917 86 -77.9363 87 -43.4460 88 -43.2217 89 -43.3124 90 -43.3124 91 -43.5299 92 -43.5299 93 -42.7848 94 -42.7848 95 -42.4259 96 -42.4259 97 -42.4083 98 -42.4083 99 -42.8912 100 -42.8912 101 -43.6360 102 -43.6360 103 -42.6332 104 -42.6332 105 -42.3726 106 -42.4954 107 -42.3654 108 -40.8350 109 -42.5884 110 -42.2668 111 -43.2244 112 -43.2244 113 -43.4041 114 -43.4041 115 -41.7416 116 -41.7416 117 -41.4557 118 -41.4557 119 -42.1609 120 -42.1609 121 -41.3578 122 -41.3578 123 -43.6862 124 -43.6862 125 -43.7879 126 -43.7879 127 -42.9278 128 -41.7236 129 -43.4665 130 -42.0261 E-fermi : -2.6613 XC(G=0): -3.8796 alpha+bet : -3.0568 Fermi energy: -2.6613291889 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7888 2.00000 2 -33.3015 2.00000 3 -33.2199 2.00000 4 -33.2199 2.00000 5 -32.6419 2.00000 6 -32.5330 2.00000 7 -32.3379 2.00000 8 -32.3374 2.00000 9 -27.5219 2.00000 10 -27.5148 2.00000 11 -27.1027 2.00000 12 -27.0948 2.00000 13 -25.5720 2.00000 14 -25.5656 2.00000 15 -25.4544 2.00000 16 -25.4488 2.00000 17 -25.0005 2.00000 18 -24.9986 2.00000 19 -24.7915 2.00000 20 -24.7885 2.00000 21 -24.7584 2.00000 22 -24.7566 2.00000 23 -24.5003 2.00000 24 -24.4986 2.00000 25 -24.2661 2.00000 26 -24.1044 2.00000 27 -23.7476 2.00000 28 -23.7171 2.00000 29 -23.6867 2.00000 30 -23.6708 2.00000 31 -23.4108 2.00000 32 -23.3608 2.00000 33 -23.3526 2.00000 34 -23.3214 2.00000 35 -23.3172 2.00000 36 -23.2711 2.00000 37 -23.2072 2.00000 38 -23.1916 2.00000 39 -23.0986 2.00000 40 -23.0916 2.00000 41 -23.0255 2.00000 42 -22.9662 2.00000 43 -22.9016 2.00000 44 -22.8862 2.00000 45 -22.8391 2.00000 46 -22.7706 2.00000 47 -22.7703 2.00000 48 -22.7520 2.00000 49 -22.7508 2.00000 50 -22.3954 2.00000 51 -21.5039 2.00000 52 -21.4915 2.00000 53 -21.4098 2.00000 54 -21.4034 2.00000 55 -21.3678 2.00000 56 -21.3528 2.00000 57 -21.3325 2.00000 58 -21.3155 2.00000 59 -21.2717 2.00000 60 -21.2567 2.00000 61 -21.2378 2.00000 62 -21.2265 2.00000 63 -17.9946 2.00000 64 -17.8956 2.00000 65 -17.8267 2.00000 66 -17.7749 2.00000 67 -17.7579 2.00000 68 -17.6741 2.00000 69 -17.6553 2.00000 70 -17.3056 2.00000 71 -17.2294 2.00000 72 -17.1790 2.00000 73 -17.1377 2.00000 74 -16.8295 2.00000 75 -16.7837 2.00000 76 -16.7629 2.00000 77 -16.7365 2.00000 78 -16.7215 2.00000 79 -16.7131 2.00000 80 -16.6492 2.00000 81 -16.6476 2.00000 82 -16.5400 2.00000 83 -16.1690 2.00000 84 -16.1581 2.00000 85 -16.0701 2.00000 86 -16.0678 2.00000 87 -16.0338 2.00000 88 -16.0150 2.00000 89 -15.8998 2.00000 90 -15.8822 2.00000 91 -15.8605 2.00000 92 -15.8526 2.00000 93 -15.8411 2.00000 94 -15.8359 2.00000 95 -13.4850 2.00000 96 -13.3293 2.00000 97 -13.1990 2.00000 98 -13.1173 2.00000 99 -12.9987 2.00000 100 -12.8263 2.00000 101 -12.6473 2.00000 102 -12.5505 2.00000 103 -12.4098 2.00000 104 -12.3613 2.00000 105 -12.2382 2.00000 106 -12.2226 2.00000 107 -12.1925 2.00000 108 -12.0540 2.00000 109 -11.8429 2.00000 110 -11.8302 2.00000 111 -11.7381 2.00000 112 -11.6733 2.00000 113 -11.6618 2.00000 114 -11.6065 2.00000 115 -11.5431 2.00000 116 -11.3513 2.00000 117 -11.3263 2.00000 118 -11.1709 2.00000 119 -11.0985 2.00000 120 -11.0314 2.00000 121 -10.9670 2.00000 122 -10.9541 2.00000 123 -10.8939 2.00000 124 -10.8499 2.00000 125 -10.7661 2.00000 126 -10.7565 2.00000 127 -10.7039 2.00000 128 -10.6612 2.00000 129 -10.5941 2.00000 130 -10.5863 2.00000 131 -10.5012 2.00000 132 -10.4155 2.00000 133 -10.4123 2.00000 134 -10.2107 2.00000 135 -10.1666 2.00000 136 -10.1006 2.00000 137 -10.0858 2.00000 138 -10.0506 2.00000 139 -9.9582 2.00000 140 -9.9297 2.00000 141 -9.7002 2.00000 142 -9.6611 2.00000 143 -9.5422 2.00000 144 -9.4182 2.00000 145 -9.3712 2.00000 146 -9.3711 2.00000 147 -9.3458 2.00000 148 -9.2791 2.00000 149 -9.2428 2.00000 150 -8.9943 2.00000 151 -8.9711 2.00000 152 -8.9089 2.00000 153 -8.8939 2.00000 154 -8.6934 2.00000 155 -8.3983 2.00000 156 -8.3689 2.00000 157 -8.3445 2.00000 158 -8.3165 2.00000 159 -8.2225 2.00000 160 -8.1687 2.00000 161 -8.0506 2.00000 162 -8.0066 2.00000 163 -7.9666 2.00000 164 -7.9004 2.00000 165 -7.8935 2.00000 166 -7.8430 2.00000 167 -7.8093 2.00000 168 -7.7764 2.00000 169 -7.7468 2.00000 170 -7.6658 2.00000 171 -7.6648 2.00000 172 -7.5868 2.00000 173 -7.5106 2.00000 174 -7.4577 2.00000 175 -7.4498 2.00000 176 -7.3396 2.00000 177 -7.3348 2.00000 178 -7.2939 2.00000 179 -7.2937 2.00000 180 -7.2440 2.00000 181 -7.2303 2.00000 182 -7.2010 2.00000 183 -7.1820 2.00000 184 -7.1120 2.00000 185 -7.0744 2.00000 186 -7.0686 2.00000 187 -7.0062 2.00000 188 -6.9857 2.00000 189 -6.9308 2.00000 190 -6.9079 2.00000 191 -6.9055 2.00000 192 -6.8359 2.00000 193 -6.7647 2.00000 194 -6.7102 2.00000 195 -6.7071 2.00000 196 -6.6495 2.00000 197 -6.6151 2.00000 198 -6.5412 2.00000 199 -6.4491 2.00000 200 -6.4340 2.00000 201 -6.4197 2.00000 202 -6.3402 2.00000 203 -6.2425 2.00000 204 -6.2238 2.00000 205 -6.2005 2.00000 206 -6.1264 2.00000 207 -6.1195 2.00000 208 -6.0905 2.00000 209 -6.0782 2.00000 210 -6.0661 2.00000 211 -6.0512 2.00000 212 -6.0220 2.00000 213 -6.0180 2.00000 214 -6.0124 2.00000 215 -6.0088 2.00000 216 -5.9713 2.00000 217 -5.9449 2.00000 218 -5.9389 2.00000 219 -5.9138 2.00000 220 -5.8863 2.00000 221 -5.8826 2.00000 222 -5.8818 2.00000 223 -5.8239 2.00000 224 -5.8079 2.00000 225 -5.7830 2.00000 226 -5.7782 2.00000 227 -5.7555 2.00000 228 -5.7368 2.00000 229 -5.6984 2.00000 230 -5.6869 2.00000 231 -5.6580 2.00000 232 -5.6377 2.00000 233 -5.6330 2.00000 234 -5.5444 2.00000 235 -5.5201 2.00000 236 -5.4688 2.00000 237 -5.4124 2.00000 238 -5.3251 2.00000 239 -5.2943 2.00000 240 -5.2626 2.00000 241 -5.2145 2.00000 242 -5.1884 2.00000 243 -5.1626 2.00000 244 -5.1453 2.00000 245 -5.1380 2.00000 246 -5.1032 2.00000 247 -5.0965 2.00000 248 -5.0870 2.00000 249 -5.0634 2.00000 250 -5.0436 2.00000 251 -5.0267 2.00000 252 -5.0164 2.00000 253 -4.9964 2.00000 254 -4.9916 2.00000 255 -4.9774 2.00000 256 -4.9260 2.00000 257 -4.8778 2.00000 258 -4.8274 2.00000 259 -4.8125 2.00000 260 -4.7895 2.00000 261 -4.7891 2.00000 262 -4.7396 2.00000 263 -4.7315 2.00000 264 -4.7019 2.00000 265 -4.6798 2.00000 266 -4.5770 2.00000 267 -4.4581 2.00000 268 -4.3394 2.00000 269 -3.9024 2.00000 270 -3.7317 2.00000 271 -3.6112 2.00000 272 -3.4720 2.00000 273 -3.1432 2.00000 274 -3.0883 2.00000 275 -3.0842 2.00000 276 -3.0573 2.00000 277 -3.0276 2.00000 278 -2.9472 2.00000 279 -2.9221 2.00000 280 -2.9033 2.00000 281 -0.5640 0.00000 282 0.2186 0.00000 283 0.2548 0.00000 284 0.6950 0.00000 285 1.1207 0.00000 286 1.1769 0.00000 287 1.1968 0.00000 288 1.3622 0.00000 289 1.4604 0.00000 290 1.5441 0.00000 291 1.7271 0.00000 292 1.7545 0.00000 293 1.8134 0.00000 294 1.8531 0.00000 295 1.9780 0.00000 296 2.0427 0.00000 297 2.0845 0.00000 298 2.1811 0.00000 299 2.2338 0.00000 300 2.2574 0.00000 301 2.3506 0.00000 302 2.3813 0.00000 303 2.4358 0.00000 304 2.4690 0.00000 305 2.5746 0.00000 306 2.6344 0.00000 307 2.6910 0.00000 308 2.7778 0.00000 309 2.7887 0.00000 310 2.7991 0.00000 311 2.8525 0.00000 312 2.8672 0.00000 313 2.9016 0.00000 314 2.9641 0.00000 315 3.0496 0.00000 316 3.0503 0.00000 317 3.1369 0.00000 318 3.1647 0.00000 319 3.1779 0.00000 320 3.1923 0.00000 321 3.2852 0.00000 322 3.2886 0.00000 323 3.3335 0.00000 324 3.3758 0.00000 325 3.4188 0.00000 326 3.4232 0.00000 327 3.4992 0.00000 328 3.5020 0.00000 329 3.5491 0.00000 330 3.5516 0.00000 331 3.6118 0.00000 332 3.6684 0.00000 333 3.6698 0.00000 334 3.7185 0.00000 335 3.7254 0.00000 336 3.7490 0.00000 337 3.7844 0.00000 338 3.8226 0.00000 339 3.8737 0.00000 340 3.8885 0.00000 341 3.9306 0.00000 342 3.9336 0.00000 343 3.9822 0.00000 344 4.0124 0.00000 345 4.0202 0.00000 346 4.0441 0.00000 347 4.0523 0.00000 348 4.0808 0.00000 349 4.1171 0.00000 350 4.1332 0.00000 351 4.1742 0.00000 352 4.1754 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7888 2.00000 2 -33.3015 2.00000 3 -33.2199 2.00000 4 -33.2199 2.00000 5 -32.6419 2.00000 6 -32.5330 2.00000 7 -32.3379 2.00000 8 -32.3374 2.00000 9 -27.5218 2.00000 10 -27.5148 2.00000 11 -27.1029 2.00000 12 -27.0949 2.00000 13 -25.5713 2.00000 14 -25.5649 2.00000 15 -25.4552 2.00000 16 -25.4495 2.00000 17 -25.0006 2.00000 18 -24.9987 2.00000 19 -24.7915 2.00000 20 -24.7885 2.00000 21 -24.7585 2.00000 22 -24.7566 2.00000 23 -24.4999 2.00000 24 -24.4982 2.00000 25 -24.2661 2.00000 26 -24.1044 2.00000 27 -23.7470 2.00000 28 -23.7166 2.00000 29 -23.6891 2.00000 30 -23.6727 2.00000 31 -23.4101 2.00000 32 -23.3598 2.00000 33 -23.3502 2.00000 34 -23.3222 2.00000 35 -23.3164 2.00000 36 -23.2708 2.00000 37 -23.2073 2.00000 38 -23.1918 2.00000 39 -23.0962 2.00000 40 -23.0903 2.00000 41 -23.0254 2.00000 42 -22.9673 2.00000 43 -22.9041 2.00000 44 -22.8879 2.00000 45 -22.8389 2.00000 46 -22.7704 2.00000 47 -22.7700 2.00000 48 -22.7525 2.00000 49 -22.7515 2.00000 50 -22.3954 2.00000 51 -21.5011 2.00000 52 -21.4890 2.00000 53 -21.3966 2.00000 54 -21.3937 2.00000 55 -21.3712 2.00000 56 -21.3535 2.00000 57 -21.3438 2.00000 58 -21.3254 2.00000 59 -21.2729 2.00000 60 -21.2585 2.00000 61 -21.2380 2.00000 62 -21.2265 2.00000 63 -17.9979 2.00000 64 -17.8956 2.00000 65 -17.8267 2.00000 66 -17.7684 2.00000 67 -17.7584 2.00000 68 -17.6847 2.00000 69 -17.6617 2.00000 70 -17.3052 2.00000 71 -17.2291 2.00000 72 -17.1481 2.00000 73 -17.1357 2.00000 74 -16.8294 2.00000 75 -16.7834 2.00000 76 -16.7628 2.00000 77 -16.7357 2.00000 78 -16.7217 2.00000 79 -16.7148 2.00000 80 -16.6481 2.00000 81 -16.6470 2.00000 82 -16.5606 2.00000 83 -16.1681 2.00000 84 -16.1587 2.00000 85 -16.0716 2.00000 86 -16.0681 2.00000 87 -16.0344 2.00000 88 -16.0149 2.00000 89 -15.8990 2.00000 90 -15.8825 2.00000 91 -15.8604 2.00000 92 -15.8507 2.00000 93 -15.8418 2.00000 94 -15.8360 2.00000 95 -13.4366 2.00000 96 -13.2781 2.00000 97 -13.1914 2.00000 98 -13.1226 2.00000 99 -13.0573 2.00000 100 -12.9080 2.00000 101 -12.6439 2.00000 102 -12.5501 2.00000 103 -12.4066 2.00000 104 -12.3591 2.00000 105 -12.2400 2.00000 106 -12.2224 2.00000 107 -12.1927 2.00000 108 -12.0514 2.00000 109 -11.8673 2.00000 110 -11.8633 2.00000 111 -11.7569 2.00000 112 -11.6630 2.00000 113 -11.6267 2.00000 114 -11.5328 2.00000 115 -11.5271 2.00000 116 -11.3425 2.00000 117 -11.3327 2.00000 118 -11.1975 2.00000 119 -11.1093 2.00000 120 -11.0712 2.00000 121 -10.9392 2.00000 122 -10.9047 2.00000 123 -10.8961 2.00000 124 -10.8522 2.00000 125 -10.8025 2.00000 126 -10.7994 2.00000 127 -10.7461 2.00000 128 -10.6608 2.00000 129 -10.5805 2.00000 130 -10.5747 2.00000 131 -10.4496 2.00000 132 -10.4288 2.00000 133 -10.3847 2.00000 134 -10.1749 2.00000 135 -10.1641 2.00000 136 -10.0950 2.00000 137 -10.0891 2.00000 138 -10.0535 2.00000 139 -9.9711 2.00000 140 -9.9252 2.00000 141 -9.7190 2.00000 142 -9.6832 2.00000 143 -9.5524 2.00000 144 -9.4214 2.00000 145 -9.4112 2.00000 146 -9.3509 2.00000 147 -9.3164 2.00000 148 -9.2743 2.00000 149 -9.1345 2.00000 150 -9.0421 2.00000 151 -8.9787 2.00000 152 -8.9526 2.00000 153 -8.8894 2.00000 154 -8.6687 2.00000 155 -8.4497 2.00000 156 -8.4031 2.00000 157 -8.3684 2.00000 158 -8.3027 2.00000 159 -8.2165 2.00000 160 -8.1653 2.00000 161 -7.9905 2.00000 162 -7.9850 2.00000 163 -7.9595 2.00000 164 -7.9542 2.00000 165 -7.9177 2.00000 166 -7.8458 2.00000 167 -7.7752 2.00000 168 -7.7690 2.00000 169 -7.7390 2.00000 170 -7.6478 2.00000 171 -7.6389 2.00000 172 -7.5749 2.00000 173 -7.5012 2.00000 174 -7.4912 2.00000 175 -7.4778 2.00000 176 -7.4174 2.00000 177 -7.3999 2.00000 178 -7.2897 2.00000 179 -7.2388 2.00000 180 -7.2180 2.00000 181 -7.1777 2.00000 182 -7.1605 2.00000 183 -7.1245 2.00000 184 -7.0839 2.00000 185 -7.0654 2.00000 186 -7.0537 2.00000 187 -7.0291 2.00000 188 -6.9404 2.00000 189 -6.9403 2.00000 190 -6.8988 2.00000 191 -6.8953 2.00000 192 -6.8245 2.00000 193 -6.8198 2.00000 194 -6.7232 2.00000 195 -6.7221 2.00000 196 -6.6959 2.00000 197 -6.6706 2.00000 198 -6.5381 2.00000 199 -6.4503 2.00000 200 -6.4056 2.00000 201 -6.3517 2.00000 202 -6.3088 2.00000 203 -6.2767 2.00000 204 -6.2249 2.00000 205 -6.1911 2.00000 206 -6.1471 2.00000 207 -6.1147 2.00000 208 -6.0820 2.00000 209 -6.0512 2.00000 210 -6.0476 2.00000 211 -6.0307 2.00000 212 -6.0291 2.00000 213 -6.0229 2.00000 214 -6.0010 2.00000 215 -5.9960 2.00000 216 -5.9904 2.00000 217 -5.9771 2.00000 218 -5.9533 2.00000 219 -5.9272 2.00000 220 -5.9150 2.00000 221 -5.8704 2.00000 222 -5.8663 2.00000 223 -5.8541 2.00000 224 -5.8070 2.00000 225 -5.7952 2.00000 226 -5.7778 2.00000 227 -5.7618 2.00000 228 -5.7480 2.00000 229 -5.7131 2.00000 230 -5.6935 2.00000 231 -5.6802 2.00000 232 -5.6331 2.00000 233 -5.6115 2.00000 234 -5.5079 2.00000 235 -5.4905 2.00000 236 -5.4647 2.00000 237 -5.3987 2.00000 238 -5.3449 2.00000 239 -5.2861 2.00000 240 -5.2798 2.00000 241 -5.1919 2.00000 242 -5.1820 2.00000 243 -5.1740 2.00000 244 -5.1650 2.00000 245 -5.1587 2.00000 246 -5.1208 2.00000 247 -5.1178 2.00000 248 -5.1018 2.00000 249 -5.0855 2.00000 250 -5.0527 2.00000 251 -5.0444 2.00000 252 -5.0249 2.00000 253 -5.0157 2.00000 254 -4.9697 2.00000 255 -4.9226 2.00000 256 -4.9111 2.00000 257 -4.8842 2.00000 258 -4.8791 2.00000 259 -4.8229 2.00000 260 -4.8028 2.00000 261 -4.7790 2.00000 262 -4.7512 2.00000 263 -4.7333 2.00000 264 -4.7042 2.00000 265 -4.6874 2.00000 266 -4.5740 2.00000 267 -4.4573 2.00000 268 -4.3419 2.00000 269 -3.8521 2.00000 270 -3.6888 2.00000 271 -3.6543 2.00000 272 -3.5151 2.00000 273 -3.1459 2.00000 274 -3.0894 2.00000 275 -3.0851 2.00000 276 -3.0623 2.00000 277 -3.0056 2.00000 278 -2.9383 2.00000 279 -2.9348 2.00000 280 -2.9149 2.00000 281 -0.0712 0.00000 282 -0.0417 0.00000 283 0.5433 0.00000 284 0.7166 0.00000 285 0.7492 0.00000 286 0.9015 0.00000 287 0.9287 0.00000 288 1.2194 0.00000 289 1.6073 0.00000 290 1.7058 0.00000 291 1.7236 0.00000 292 1.7666 0.00000 293 1.8638 0.00000 294 1.8892 0.00000 295 1.9770 0.00000 296 2.0728 0.00000 297 2.1176 0.00000 298 2.1453 0.00000 299 2.2233 0.00000 300 2.3466 0.00000 301 2.3722 0.00000 302 2.4211 0.00000 303 2.5082 0.00000 304 2.5529 0.00000 305 2.5888 0.00000 306 2.6344 0.00000 307 2.6893 0.00000 308 2.6907 0.00000 309 2.7694 0.00000 310 2.7919 0.00000 311 2.8308 0.00000 312 2.8909 0.00000 313 2.9142 0.00000 314 2.9944 0.00000 315 3.0319 0.00000 316 3.0797 0.00000 317 3.1616 0.00000 318 3.1697 0.00000 319 3.2155 0.00000 320 3.2234 0.00000 321 3.2331 0.00000 322 3.2606 0.00000 323 3.2722 0.00000 324 3.3555 0.00000 325 3.3860 0.00000 326 3.4185 0.00000 327 3.4476 0.00000 328 3.4706 0.00000 329 3.5275 0.00000 330 3.5793 0.00000 331 3.6035 0.00000 332 3.6457 0.00000 333 3.6638 0.00000 334 3.7219 0.00000 335 3.7473 0.00000 336 3.7524 0.00000 337 3.7733 0.00000 338 3.7985 0.00000 339 3.8014 0.00000 340 3.8124 0.00000 341 3.8631 0.00000 342 3.8954 0.00000 343 3.9076 0.00000 344 3.9296 0.00000 345 3.9647 0.00000 346 4.0391 0.00000 347 4.0491 0.00000 348 4.0769 0.00000 349 4.1082 0.00000 350 4.1136 0.00000 351 4.1580 0.00000 352 4.1660 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.092 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.092 -1.337 0.000 0.003 -0.002 0.000 0.003 -0.001 0.000 0.000 -18.259 0.000 0.000 -17.960 0.000 0.000 0.001 0.003 0.000 -18.265 0.007 0.000 -17.965 0.007 -0.001 -0.002 0.000 0.007 -18.257 0.000 0.007 -17.957 0.000 0.000 -17.960 0.000 0.000 -17.658 0.000 0.000 0.001 0.003 0.000 -17.965 0.007 0.000 -17.663 0.007 -0.001 -0.001 0.000 0.007 -17.957 0.000 0.007 -17.656 0.000 0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 0.000 0.000 0.002 0.000 -0.000 0.002 0.000 -0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.006 0.001 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.048 -0.021 0.000 -0.049 0.022 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.196 0.000 -0.224 0.089 0.000 0.190 -0.075 0.000 0.000 -0.008 0.008 0.001 0.000 0.000 3.151 0.000 0.000 -1.139 0.000 0.000 0.056 -0.039 0.000 0.000 0.000 0.048 -0.224 0.000 2.608 0.367 0.000 -0.662 -0.295 0.000 0.000 -0.038 0.006 0.008 -0.021 0.089 0.000 0.367 3.166 0.000 -0.295 -1.134 0.000 0.000 -0.015 -0.026 -0.026 0.000 0.000 -1.139 0.000 0.000 1.137 0.000 0.000 -0.049 0.032 0.000 0.000 0.000 -0.049 0.190 0.000 -0.662 -0.295 0.000 0.723 0.225 0.000 0.000 0.030 -0.004 -0.007 0.022 -0.075 0.000 -0.295 -1.134 0.000 0.225 1.113 0.000 0.000 0.012 0.020 0.025 0.000 0.000 0.056 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.039 0.000 0.000 0.032 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.038 -0.015 0.000 0.030 0.012 0.000 0.000 0.005 -0.001 -0.001 -0.004 0.008 0.000 0.006 -0.026 0.000 -0.004 0.020 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.008 -0.026 0.000 -0.007 0.025 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130522 Edisp (eV): -9.52877 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127422.06889126726.68515************ -0.00000 0.00000 708.44817 Hartree136425.16742136418.91494************ -0.00000 -0.00000 440.22859 E(xc) -2505.54624 -2509.39516 -2506.55697 -0.00000 0.00000 2.12844 Local ************************254729.11918 -0.00000 -0.00000 -1099.64423 n-local -682.97742 -691.82481 -680.65359 0.00000 0.00000 -2.78058 augment 154.35136 170.07320 156.01090 0.00000 0.00000 -2.59795 Kinetic 10154.46884 10374.61505 10179.12793 -0.00000 -0.00000 -46.18481 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.70780 -11.20073 -8.36147 0.00000 -0.00000 0.41697 ------------------------------------------------------------------------------------- Total -5.56857 -6.00477 -3.68029 0.00000 0.00000 0.01460 in kB -2.31491 -2.49624 -1.52993 0.00000 0.00000 0.00607 external pressure = -2.11 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.602E+02 0.102E-11 0.133E+04 0.597E+02 -.657E-13 -.133E+04 0.590E+00 0.000E+00 -.136E+01 -.632E-04 -.143E-11 -.749E-02 -.509E+02 -.736E-12 0.873E+03 0.504E+02 0.149E-11 -.870E+03 0.521E+00 0.000E+00 -.318E+01 0.156E-02 -.294E-11 0.174E-03 0.866E+02 -.649E+02 0.669E+03 -.868E+02 0.645E+02 -.667E+03 0.128E+00 0.401E+00 -.241E+01 -.100E-02 0.773E-03 0.170E-02 0.866E+02 0.649E+02 0.669E+03 -.868E+02 -.645E+02 -.667E+03 0.128E+00 -.401E+00 -.241E+01 -.100E-02 -.773E-03 0.170E-02 -.833E+02 0.217E-11 0.773E+03 0.829E+02 0.143E-11 -.772E+03 0.336E+00 0.000E+00 -.611E+00 -.195E-02 0.183E-11 -.644E-03 -.606E+02 -.234E-11 0.135E+04 0.593E+02 0.468E-12 -.134E+04 0.132E+01 0.000E+00 -.254E+01 0.883E-03 0.142E-11 -.182E-03 -.655E+01 -.447E+02 0.135E+04 0.768E+01 0.452E+02 -.135E+04 -.103E+01 -.439E+00 -.306E+01 0.319E-02 -.150E-02 -.140E-02 -.655E+01 0.447E+02 0.135E+04 0.768E+01 -.452E+02 -.135E+04 -.103E+01 0.439E+00 -.306E+01 0.319E-02 0.150E-02 -.140E-02 -.469E+01 0.212E+02 0.230E+03 0.441E+01 -.206E+02 -.229E+03 0.288E+00 -.644E+00 -.106E+01 -.560E-03 0.161E-03 -.177E-03 -.469E+01 -.212E+02 0.230E+03 0.441E+01 0.206E+02 -.229E+03 0.288E+00 0.644E+00 -.106E+01 -.560E-03 -.161E-03 -.177E-03 -.137E+02 0.638E+01 -.130E+03 0.137E+02 -.578E+01 0.132E+03 0.458E-01 -.601E+00 -.192E+01 0.286E-04 -.929E-03 -.248E-04 -.137E+02 -.638E+01 -.130E+03 0.137E+02 0.578E+01 0.132E+03 0.458E-01 0.601E+00 -.192E+01 0.286E-04 0.929E-03 -.248E-04 0.113E+02 0.268E-13 -.152E+03 -.116E+02 0.199E-12 0.153E+03 0.298E+00 0.000E+00 -.157E+01 -.344E-04 0.920E-13 -.406E-03 0.532E+01 0.503E-12 -.136E+03 -.497E+01 0.837E-12 0.137E+03 -.359E+00 0.000E+00 -.124E+01 -.125E-04 -.156E-12 0.703E-03 -.623E+00 0.194E+02 -.151E+03 0.357E+00 -.193E+02 0.153E+03 0.245E+00 -.129E+00 -.189E+01 -.560E-03 -.740E-03 -.276E-03 -.623E+00 -.194E+02 -.151E+03 0.357E+00 0.193E+02 0.153E+03 0.245E+00 0.129E+00 -.189E+01 -.560E-03 0.740E-03 -.276E-03 0.614E+01 0.277E+02 0.776E+02 -.637E+01 -.297E+02 -.736E+02 0.237E+00 0.201E+01 -.407E+01 0.931E-03 -.200E-02 0.911E-03 0.614E+01 -.277E+02 0.776E+02 -.637E+01 0.297E+02 -.736E+02 0.237E+00 -.201E+01 -.407E+01 0.931E-03 0.200E-02 0.911E-03 -.262E+01 0.125E+02 0.109E+03 0.399E+01 -.132E+02 -.108E+03 -.136E+01 0.654E+00 -.537E+00 0.139E-02 -.996E-03 -.387E-03 -.262E+01 -.125E+02 0.109E+03 0.399E+01 0.132E+02 -.108E+03 -.136E+01 -.654E+00 -.537E+00 0.139E-02 0.996E-03 -.387E-03 0.220E+02 0.436E+02 -.858E+03 -.204E+02 -.441E+02 0.865E+03 -.167E+01 0.498E+00 -.690E+01 0.134E-02 -.450E-03 -.731E-03 0.220E+02 -.436E+02 -.858E+03 -.204E+02 0.441E+02 0.865E+03 -.167E+01 -.498E+00 -.690E+01 0.134E-02 0.450E-03 -.731E-03 -.820E+01 0.160E+02 -.845E+03 0.898E+01 -.146E+02 0.853E+03 -.823E+00 -.132E+01 -.772E+01 0.523E-04 -.371E-02 -.215E-02 -.820E+01 -.160E+02 -.845E+03 0.898E+01 0.146E+02 0.853E+03 -.823E+00 0.132E+01 -.772E+01 0.523E-04 0.371E-02 -.215E-02 0.119E+02 -.133E-11 0.866E+03 -.117E+02 0.583E-12 -.866E+03 -.167E+00 0.000E+00 0.115E+00 0.821E-03 -.962E-12 -.338E-02 -.643E+02 -.567E-12 0.287E+03 0.644E+02 0.176E-12 -.286E+03 -.144E+00 0.000E+00 -.777E+00 0.153E-02 -.147E-11 0.322E-02 -.488E+02 -.545E+02 0.622E+03 0.492E+02 0.548E+02 -.621E+03 -.330E+00 -.236E+00 -.688E+00 0.901E-03 0.692E-03 0.575E-03 -.488E+02 0.545E+02 0.622E+03 0.492E+02 -.548E+02 -.621E+03 -.330E+00 0.236E+00 -.688E+00 0.901E-03 -.692E-03 0.575E-03 0.133E+02 -.400E-12 0.100E+04 -.127E+02 0.291E-12 -.100E+04 -.631E+00 0.000E+00 0.586E+00 -.134E-02 0.106E-11 0.128E-02 0.280E+02 -.310E-11 0.110E+04 -.285E+02 0.291E-12 -.110E+04 0.552E+00 0.000E+00 0.618E+00 -.154E-02 -.273E-12 -.151E-03 0.483E+02 -.329E+02 0.110E+04 -.489E+02 0.332E+02 -.110E+04 0.521E+00 -.417E+00 0.104E+01 -.917E-03 0.142E-02 -.283E-02 0.483E+02 0.329E+02 0.110E+04 -.489E+02 -.332E+02 -.110E+04 0.521E+00 0.417E+00 0.104E+01 -.917E-03 -.142E-02 -.283E-02 -.144E+03 -.137E+03 -.143E+03 0.171E+03 0.166E+03 0.161E+03 -.261E+02 -.284E+02 -.183E+02 0.357E-02 -.731E-03 0.120E-02 -.144E+03 0.137E+03 -.143E+03 0.171E+03 -.166E+03 0.161E+03 -.261E+02 0.284E+02 -.183E+02 0.357E-02 0.731E-03 0.120E-02 -.128E+03 0.246E+03 -.299E+02 0.155E+03 -.281E+03 0.356E+02 -.272E+02 0.358E+02 -.576E+01 0.256E-02 -.369E-02 0.189E-02 -.128E+03 -.246E+03 -.299E+02 0.155E+03 0.281E+03 0.356E+02 -.272E+02 -.358E+02 -.576E+01 0.256E-02 0.369E-02 0.189E-02 0.234E+03 0.648E+02 -.130E+03 -.277E+03 -.715E+02 0.146E+03 0.425E+02 0.666E+01 -.159E+02 -.651E-03 -.176E-02 -.529E-03 0.234E+03 -.648E+02 -.130E+03 -.277E+03 0.715E+02 0.146E+03 0.425E+02 -.666E+01 -.159E+02 -.651E-03 0.176E-02 -.529E-03 -.881E+02 -.200E+03 -.853E+02 0.102E+03 0.238E+03 0.969E+02 -.139E+02 -.381E+02 -.116E+02 -.765E-03 0.382E-03 -.840E-03 -.881E+02 0.200E+03 -.853E+02 0.102E+03 -.238E+03 0.969E+02 -.139E+02 0.381E+02 -.116E+02 -.765E-03 -.382E-03 -.840E-03 -.565E+02 0.216E+03 -.597E+02 0.636E+02 -.256E+03 0.710E+02 -.708E+01 0.402E+02 -.113E+02 -.230E-02 -.248E-02 0.963E-03 -.565E+02 -.216E+03 -.597E+02 0.636E+02 0.256E+03 0.710E+02 -.708E+01 -.402E+02 -.113E+02 -.230E-02 0.248E-02 0.963E-03 0.200E+03 -.378E+02 0.113E+02 -.237E+03 0.501E+02 -.422E+01 0.372E+02 -.123E+02 -.716E+01 -.412E-03 0.328E-03 0.258E-02 0.200E+03 0.378E+02 0.113E+02 -.237E+03 -.501E+02 -.422E+01 0.372E+02 0.123E+02 -.716E+01 -.412E-03 -.328E-03 0.258E-02 0.166E+02 -.186E+02 0.611E+03 -.219E+02 0.291E+02 -.643E+03 0.528E+01 -.105E+02 0.329E+02 -.106E-02 -.366E-03 0.294E-03 0.166E+02 0.186E+02 0.611E+03 -.219E+02 -.291E+02 -.643E+03 0.528E+01 0.105E+02 0.329E+02 -.106E-02 0.366E-03 0.294E-03 -.692E+02 0.174E+02 0.654E+03 0.772E+02 -.164E+02 -.695E+03 -.803E+01 -.104E+01 0.413E+02 0.224E-02 -.562E-03 -.166E-02 -.692E+02 -.174E+02 0.654E+03 0.772E+02 0.164E+02 -.695E+03 -.803E+01 0.104E+01 0.413E+02 0.224E-02 0.562E-03 -.166E-02 0.129E+03 -.446E-12 -.169E+03 -.930E+02 0.463E-11 0.184E+03 -.363E+02 0.000E+00 -.156E+02 -.500E-02 -.493E-12 0.811E-02 -.372E+02 0.437E+02 0.629E+03 0.598E+02 -.267E+02 -.635E+03 -.226E+02 -.170E+02 0.613E+01 0.125E-02 0.191E-03 -.210E-02 -.372E+02 -.437E+02 0.629E+03 0.598E+02 0.267E+02 -.635E+03 -.226E+02 0.170E+02 0.613E+01 0.125E-02 -.191E-03 -.210E-02 -.188E+03 -.112E+03 -.223E+03 0.211E+03 0.110E+03 0.260E+03 -.224E+02 0.226E+01 -.367E+02 -.163E-03 0.443E-05 0.739E-03 -.188E+03 0.112E+03 -.223E+03 0.211E+03 -.110E+03 0.260E+03 -.224E+02 -.226E+01 -.367E+02 -.163E-03 -.443E-05 0.739E-03 -.199E+02 0.156E+03 -.306E+03 -.888E+01 -.149E+03 0.332E+03 0.288E+02 -.735E+01 -.253E+02 0.423E-02 -.314E-02 0.346E-02 -.199E+02 -.156E+03 -.306E+03 -.888E+01 0.149E+03 0.332E+03 0.288E+02 0.735E+01 -.253E+02 0.423E-02 0.314E-02 0.346E-02 0.488E+02 0.675E+02 0.539E+03 -.587E+02 -.427E+02 -.555E+03 0.996E+01 -.248E+02 0.158E+02 -.697E-03 -.440E-04 0.700E-03 0.488E+02 -.675E+02 0.539E+03 -.587E+02 0.427E+02 -.555E+03 0.996E+01 0.248E+02 0.158E+02 -.697E-03 0.440E-04 0.700E-03 0.722E+02 -.249E+03 -.644E+03 -.823E+02 0.284E+03 0.632E+03 0.101E+02 -.344E+02 0.119E+02 0.125E-03 -.301E-02 -.222E-02 0.722E+02 0.249E+03 -.644E+03 -.823E+02 -.284E+03 0.632E+03 0.101E+02 0.344E+02 0.119E+02 0.125E-03 0.301E-02 -.222E-02 0.133E+03 0.287E+03 -.749E+03 -.149E+03 -.321E+03 0.743E+03 0.162E+02 0.336E+02 0.602E+01 0.198E-02 0.440E-03 -.105E-02 0.133E+03 -.287E+03 -.749E+03 -.149E+03 0.321E+03 0.743E+03 0.162E+02 -.336E+02 0.602E+01 0.198E-02 -.440E-03 -.105E-02 -.262E+03 0.219E+02 -.654E+03 0.298E+03 -.169E+02 0.641E+03 -.362E+02 -.504E+01 0.133E+02 -.250E-02 -.107E-02 0.153E-02 -.262E+03 -.219E+02 -.654E+03 0.298E+03 0.169E+02 0.641E+03 -.362E+02 0.504E+01 0.133E+02 -.250E-02 0.107E-02 0.153E-02 0.186E+03 -.196E+03 -.721E+03 -.207E+03 0.224E+03 0.713E+03 0.209E+02 -.278E+02 0.823E+01 0.289E-02 -.417E-02 -.320E-03 0.186E+03 0.196E+03 -.721E+03 -.207E+03 -.224E+03 0.713E+03 0.209E+02 0.278E+02 0.823E+01 0.289E-02 0.417E-02 -.320E-03 0.131E+03 0.221E+03 -.660E+03 -.148E+03 -.248E+03 0.649E+03 0.169E+02 0.266E+02 0.110E+02 0.769E-03 -.167E-02 0.614E-03 0.131E+03 -.221E+03 -.660E+03 -.148E+03 0.248E+03 0.649E+03 0.169E+02 -.266E+02 0.110E+02 0.769E-03 0.167E-02 0.614E-03 -.280E+03 0.554E+02 -.749E+03 0.320E+03 -.628E+02 0.745E+03 -.401E+02 0.736E+01 0.485E+01 -.447E-03 -.372E-02 -.130E-02 -.280E+03 -.554E+02 -.749E+03 0.320E+03 0.628E+02 0.745E+03 -.401E+02 -.736E+01 0.485E+01 -.447E-03 0.372E-02 -.130E-02 0.109E+01 0.488E+02 -.125E+04 0.332E+01 -.476E+02 0.131E+04 -.441E+01 -.119E+01 -.531E+02 0.414E-03 -.200E-04 -.319E-02 0.109E+01 -.488E+02 -.125E+04 0.332E+01 0.476E+02 0.131E+04 -.441E+01 0.119E+01 -.531E+02 0.414E-03 0.200E-04 -.319E-02 0.343E+02 0.191E+02 -.125E+04 -.418E+02 -.197E+02 0.130E+04 0.757E+01 0.567E+00 -.536E+02 -.221E-02 -.338E-02 -.218E-02 0.343E+02 -.191E+02 -.125E+04 -.418E+02 0.197E+02 0.130E+04 0.757E+01 -.567E+00 -.536E+02 -.221E-02 0.338E-02 -.218E-02 -.127E+03 0.156E-11 -.591E+03 0.957E+02 0.345E-12 0.573E+03 0.314E+02 0.000E+00 0.182E+02 -.119E-02 0.179E-12 -.453E-02 0.138E+03 0.255E-12 -.260E+03 -.103E+03 0.665E-12 0.268E+03 -.355E+02 0.000E+00 -.853E+01 -.214E-02 0.302E-12 -.279E-02 -.146E+03 0.354E-11 -.571E+03 0.115E+03 0.892E-12 0.560E+03 0.305E+02 0.000E+00 0.105E+02 -.173E-02 0.785E-12 -.849E-03 -.149E+01 -.647E+02 0.901E+03 -.665E+01 0.971E+02 -.907E+03 0.815E+01 -.324E+02 0.575E+01 -.228E-02 -.214E-03 -.120E-02 -.149E+01 0.647E+02 0.901E+03 -.665E+01 -.971E+02 -.907E+03 0.815E+01 0.324E+02 0.575E+01 -.228E-02 0.214E-03 -.120E-02 0.123E+03 -.128E+03 -.569E+03 -.122E+03 0.127E+03 0.530E+03 -.106E+01 0.130E+01 0.383E+02 -.818E-03 -.253E-02 -.369E-02 0.123E+03 0.128E+03 -.569E+03 -.122E+03 -.127E+03 0.530E+03 -.106E+01 -.130E+01 0.383E+02 -.818E-03 0.253E-02 -.369E-02 0.101E+03 0.166E+03 -.544E+03 -.109E+03 -.168E+03 0.508E+03 0.789E+01 0.124E+01 0.354E+02 0.163E-02 -.301E-02 0.226E-02 0.101E+03 -.166E+03 -.544E+03 -.109E+03 0.168E+03 0.508E+03 0.789E+01 -.124E+01 0.354E+02 0.163E-02 0.301E-02 0.226E-02 0.147E+02 0.560E+01 0.863E+03 0.636E+01 0.405E+01 -.839E+03 -.210E+02 -.965E+01 -.239E+02 -.270E-02 0.160E-02 0.144E-02 0.147E+02 -.560E+01 0.863E+03 0.636E+01 -.405E+01 -.839E+03 -.210E+02 0.965E+01 -.239E+02 -.270E-02 -.160E-02 0.144E-02 0.614E+02 0.993E-13 0.275E+03 -.384E+02 0.911E-12 -.243E+03 -.229E+02 0.000E+00 -.322E+02 -.338E-02 0.122E-11 0.223E-02 -.134E+03 0.227E-11 -.947E+03 0.138E+03 0.246E-12 0.907E+03 -.426E+01 0.000E+00 0.397E+02 -.162E-01 0.178E-12 0.430E-03 0.412E+02 0.225E-12 0.877E+02 -.431E+02 0.865E-12 -.960E+02 0.178E+01 0.000E+00 0.830E+01 -.273E-03 -.130E-12 0.403E-03 0.898E+02 0.113E-12 -.919E+02 -.970E+02 0.356E-12 0.965E+02 0.709E+01 0.000E+00 -.464E+01 -.158E-04 -.302E-13 0.523E-03 0.539E+02 0.932E+01 0.149E+03 -.598E+02 -.947E+01 -.153E+03 0.581E+01 0.119E+00 0.372E+01 -.174E-03 0.132E-03 -.506E-04 0.539E+02 -.932E+01 0.149E+03 -.598E+02 0.947E+01 -.153E+03 0.581E+01 -.119E+00 0.372E+01 -.174E-03 -.132E-03 -.506E-04 -.792E+00 0.526E+02 0.305E+02 0.577E+00 -.578E+02 -.252E+02 0.198E+00 0.519E+01 -.521E+01 -.171E-03 -.975E-04 0.320E-03 -.792E+00 -.526E+02 0.305E+02 0.577E+00 0.578E+02 -.252E+02 0.198E+00 -.519E+01 -.521E+01 -.171E-03 0.975E-04 0.320E-03 -.422E+02 -.676E+01 0.731E+02 0.450E+02 0.512E+01 -.807E+02 -.276E+01 0.168E+01 0.756E+01 0.161E-03 -.808E-04 0.153E-03 -.422E+02 0.676E+01 0.731E+02 0.450E+02 -.512E+01 -.807E+02 -.276E+01 -.168E+01 0.756E+01 0.161E-03 0.808E-04 0.153E-03 0.202E+02 -.442E+02 -.185E+02 -.272E+02 0.475E+02 0.179E+02 0.706E+01 -.335E+01 0.522E+00 0.224E-03 -.277E-03 -.327E-04 0.202E+02 0.442E+02 -.185E+02 -.272E+02 -.475E+02 0.179E+02 0.706E+01 0.335E+01 0.522E+00 0.224E-03 0.277E-03 -.327E-04 -.636E+02 0.267E+02 -.673E+02 0.713E+02 -.256E+02 0.692E+02 -.776E+01 -.106E+01 -.188E+01 0.523E-03 -.429E-03 0.950E-04 -.636E+02 -.267E+02 -.673E+02 0.713E+02 0.256E+02 0.692E+02 -.776E+01 0.106E+01 -.188E+01 0.523E-03 0.429E-03 0.950E-04 -.490E+01 0.509E+02 0.529E+02 0.424E+01 -.547E+02 -.602E+02 0.704E+00 0.377E+01 0.731E+01 -.116E-03 -.520E-03 -.229E-03 -.490E+01 -.509E+02 0.529E+02 0.424E+01 0.547E+02 -.602E+02 0.704E+00 -.377E+01 0.731E+01 -.116E-03 0.520E-03 -.229E-03 0.884E+01 0.885E+02 0.978E+02 -.892E+01 -.964E+02 -.991E+02 0.104E+00 0.786E+01 0.134E+01 -.804E-04 -.132E-03 0.333E-03 0.884E+01 -.885E+02 0.978E+02 -.892E+01 0.964E+02 -.991E+02 0.104E+00 -.786E+01 0.134E+01 -.804E-04 0.132E-03 0.333E-03 -.149E+02 0.274E+01 0.140E+02 0.184E+02 -.157E+01 -.805E+01 -.347E+01 -.121E+01 -.596E+01 0.175E-03 -.580E-04 0.673E-03 -.149E+02 -.274E+01 0.140E+02 0.184E+02 0.157E+01 -.805E+01 -.347E+01 0.121E+01 -.596E+01 0.175E-03 0.580E-04 0.673E-03 -.357E+02 0.138E-12 -.218E+03 0.366E+02 0.973E-14 0.227E+03 -.851E+00 0.000E+00 -.853E+01 -.417E-03 0.749E-13 -.328E-03 -.937E+02 -.431E-13 -.551E+02 0.101E+03 0.243E-13 0.515E+02 -.776E+01 0.000E+00 0.359E+01 -.666E-03 0.593E-13 0.164E-03 0.437E+02 -.301E-12 0.530E+02 -.465E+02 0.131E-12 -.606E+02 0.273E+01 0.000E+00 0.763E+01 -.263E-03 0.120E-12 -.619E-03 -.397E+02 0.569E-12 -.179E+03 0.406E+02 0.932E-13 0.186E+03 -.915E+00 0.000E+00 -.694E+01 -.315E-03 0.590E-13 0.678E-04 0.933E+02 0.531E-13 -.115E+03 -.100E+03 0.123E-12 0.121E+03 0.666E+01 0.000E+00 -.523E+01 -.262E-03 0.570E-13 -.250E-03 -.105E+03 0.106E-12 -.538E+02 0.113E+03 0.219E-12 0.501E+02 -.767E+01 0.000E+00 0.367E+01 0.252E-03 0.152E-12 -.461E-03 -.505E+02 0.220E+02 0.965E+02 0.556E+02 -.244E+02 -.928E+02 -.507E+01 0.235E+01 -.380E+01 0.143E-04 -.139E-03 -.120E-03 -.505E+02 -.220E+02 0.965E+02 0.556E+02 0.244E+02 -.928E+02 -.507E+01 -.235E+01 -.380E+01 0.143E-04 0.139E-03 -.120E-03 0.200E+02 0.491E+02 0.193E+03 -.221E+02 -.553E+02 -.197E+03 0.210E+01 0.611E+01 0.398E+01 -.151E-03 0.356E-04 -.116E-03 0.200E+02 -.491E+02 0.193E+03 -.221E+02 0.553E+02 -.197E+03 0.210E+01 -.611E+01 0.398E+01 -.151E-03 -.356E-04 -.116E-03 0.632E+02 -.194E+02 -.165E+03 -.699E+02 0.176E+02 0.169E+03 0.671E+01 0.182E+01 -.434E+01 0.150E-03 -.331E-03 -.513E-03 0.632E+02 0.194E+02 -.165E+03 -.699E+02 -.176E+02 0.169E+03 0.671E+01 -.182E+01 -.434E+01 0.150E-03 0.331E-03 -.513E-03 -.935E+01 -.465E+02 -.163E+03 0.151E+02 0.499E+02 0.166E+03 -.573E+01 -.342E+01 -.390E+01 -.269E-03 -.274E-03 -.551E-03 -.935E+01 0.465E+02 -.163E+03 0.151E+02 -.499E+02 0.166E+03 -.573E+01 0.342E+01 -.390E+01 -.269E-03 0.274E-03 -.551E-03 0.437E+02 0.152E+02 -.190E+03 -.482E+02 -.125E+02 0.197E+03 0.447E+01 -.269E+01 -.631E+01 0.143E-03 -.578E-03 -.563E-04 0.437E+02 -.152E+02 -.190E+03 -.482E+02 0.125E+02 0.197E+03 0.447E+01 0.269E+01 -.631E+01 0.143E-03 0.578E-03 -.563E-04 -.117E+02 0.501E+02 -.133E+03 0.173E+02 -.532E+02 0.135E+03 -.560E+01 0.317E+01 -.214E+01 0.319E-03 -.759E-03 0.245E-03 -.117E+02 -.501E+02 -.133E+03 0.173E+02 0.532E+02 0.135E+03 -.560E+01 -.317E+01 -.214E+01 0.319E-03 0.759E-03 0.245E-03 0.178E+02 0.693E+02 0.167E+03 -.191E+02 -.769E+02 -.169E+03 0.128E+01 0.754E+01 0.169E+01 -.187E-03 0.952E-04 -.210E-04 0.178E+02 -.693E+02 0.167E+03 -.191E+02 0.769E+02 -.169E+03 0.128E+01 -.754E+01 0.169E+01 -.187E-03 -.952E-04 -.210E-04 0.458E+02 -.370E+02 0.197E+03 -.502E+02 0.419E+02 -.202E+03 0.441E+01 -.489E+01 0.434E+01 0.305E-04 -.283E-03 0.707E-04 0.458E+02 0.370E+02 0.197E+03 -.502E+02 -.419E+02 -.202E+03 0.441E+01 0.489E+01 0.434E+01 0.305E-04 0.283E-03 0.707E-04 -.171E+02 0.612E-12 0.146E+03 0.198E+02 0.110E-12 -.153E+03 -.278E+01 0.000E+00 0.678E+01 -.107E-03 0.224E-12 0.518E-04 0.644E+02 0.481E-12 -.206E+03 -.719E+02 0.286E-13 0.210E+03 0.753E+01 0.000E+00 -.390E+01 0.578E-03 0.349E-13 -.491E-03 0.849E+02 0.322E-12 0.522E+02 -.932E+02 0.213E-12 -.528E+02 0.823E+01 0.000E+00 0.565E+00 0.657E-03 0.253E-12 0.233E-04 -.810E+02 0.234E-12 -.210E+03 0.874E+02 0.281E-13 0.215E+03 -.638E+01 0.000E+00 -.568E+01 0.659E-04 0.827E-14 0.331E-03 ----------------------------------------------------------------------------------------------- 0.670E+02 0.198E-11 0.130E+03 -.355E-12 -.120E-13 0.350E-11 -.670E+02 0.000E+00 -.130E+03 -.105E-01 -.206E-12 -.192E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.95150 8.02780 1.54685 -0.000280 0.000000 -0.003536 4.45515 8.02780 4.07815 0.004461 0.000000 -0.006846 5.58780 13.20230 4.56264 -0.000707 -0.008697 0.008835 5.58780 2.85330 4.56264 -0.000707 0.008697 0.008835 0.02136 0.00000 4.20753 0.004078 0.000000 -0.007419 3.41286 0.00000 1.34423 0.003112 0.000000 0.000185 2.87133 4.95020 2.17811 0.008883 0.003505 0.001759 2.87133 11.10540 2.17811 0.008883 -0.003505 0.001759 8.87745 12.17631 3.26212 -0.001029 -0.001018 0.006212 8.87745 3.87929 3.26212 -0.001029 0.001018 0.006212 1.39783 12.19462 7.97821 0.003220 -0.007719 0.004304 1.39783 3.86098 7.97821 0.003220 0.007719 0.004304 8.39348 0.00000 8.23444 0.006002 0.000000 -0.006734 3.46165 8.02780 7.97484 -0.010776 0.000000 -0.006837 6.16828 11.79750 8.21088 -0.010888 -0.010265 0.003319 6.16828 4.25810 8.21088 -0.010888 0.010265 0.003319 8.53322 13.35109 6.15882 -0.002409 0.013292 -0.012001 8.53322 2.70451 6.15882 -0.002409 -0.013292 -0.012001 3.78760 10.75274 5.93998 -0.000855 0.008883 0.006195 3.78760 5.30286 5.93998 -0.000855 -0.008883 0.006195 8.52563 13.28377 9.90338 -0.031668 -0.010816 0.026977 8.52563 2.77183 9.90338 -0.031668 0.010816 0.026977 3.56835 10.76173 9.81390 -0.013631 0.045837 0.026612 3.56835 5.29387 9.81390 -0.013631 -0.045837 0.026612 1.38040 8.02780 2.77628 -0.001021 0.000000 -0.001679 7.55347 8.02780 4.89771 -0.001401 0.000000 0.002107 2.76553 14.11968 3.69287 0.003512 0.000090 0.003858 2.76553 1.93592 3.69287 0.003512 -0.000090 0.003858 6.45452 0.00000 1.99657 -0.014672 0.000000 0.015634 0.41162 0.00000 1.02738 -0.003962 0.000000 -0.001541 5.69316 5.71259 1.17113 -0.002386 -0.009539 0.011687 5.69316 10.34301 1.17113 -0.002386 0.009539 0.011687 4.75821 11.65459 6.59683 0.014003 0.000655 0.011732 4.75821 4.40101 6.59683 0.014003 -0.000655 0.011732 9.49920 12.27964 6.44521 -0.016784 0.012973 0.008414 9.49920 3.77596 6.44521 -0.016784 -0.012973 0.008414 7.19212 13.04992 6.66250 0.017953 -0.013024 0.010380 7.19212 3.00568 6.66250 0.017953 0.013024 0.010380 9.03258 14.67975 6.61239 -0.003250 -0.003283 0.013686 9.03258 1.37585 6.61239 -0.003250 0.003283 0.013686 3.95442 9.35629 6.39775 -0.001664 -0.013113 0.017155 3.95442 6.69931 6.39775 -0.001664 0.013113 0.017155 2.38249 11.23326 6.19257 0.011355 0.000661 -0.011896 2.38249 4.82234 6.19257 0.011355 -0.000661 -0.011896 8.42252 13.47940 4.63172 0.000190 -0.014173 -0.023311 8.42252 2.57620 4.63172 0.000190 0.014173 -0.023311 4.03766 10.77999 4.46116 -0.011009 0.017402 -0.020896 4.03766 5.27561 4.46116 -0.011009 -0.017402 -0.020896 1.48536 8.02780 7.12360 0.008023 0.000000 0.000211 7.80759 10.48746 3.19252 -0.010433 0.010240 0.007971 7.80759 5.56814 3.19252 -0.010433 -0.010240 0.007971 2.08894 14.03451 7.10857 -0.003882 -0.009720 -0.005303 2.08894 2.02109 7.10857 -0.003882 0.009720 -0.005303 7.31262 10.12370 7.50865 0.024547 0.000602 -0.022900 7.31262 5.93190 7.50865 0.024547 -0.000602 -0.022900 0.80790 10.99431 4.00893 -0.007605 0.013991 0.001285 0.80790 5.06129 4.00893 -0.007605 -0.013991 0.001285 2.97496 11.99271 9.15748 0.019348 -0.013451 0.004847 2.97496 4.06289 9.15748 0.019348 0.013451 0.004847 7.74934 12.06952 9.43559 0.020636 0.015116 -0.016962 7.74934 3.98608 9.43559 0.020636 -0.015116 -0.016962 0.24738 13.24592 9.21031 -0.010718 -0.009425 -0.008878 0.24738 2.80968 9.21031 -0.010718 0.009425 -0.008878 7.77578 14.50878 9.38159 -0.007444 -0.010285 -0.014389 7.77578 1.54682 9.38159 -0.007444 0.010285 -0.014389 2.85497 9.56735 9.15010 -0.006176 -0.011776 -0.006410 2.85497 6.48825 9.15010 -0.006176 0.011776 -0.006410 5.00490 10.71048 9.42282 0.003032 -0.009245 -0.006169 5.00490 5.34512 9.42282 0.003032 0.009245 -0.006169 8.64434 13.32667 11.33772 0.012410 0.003816 0.007707 8.64434 2.72893 11.33772 0.012410 -0.003816 0.007707 3.36472 10.74552 11.23609 0.004195 -0.015561 -0.016229 3.36472 5.31008 11.23609 0.004195 0.015561 -0.016229 5.35486 8.02780 8.69369 0.007072 0.000000 -0.053024 6.51172 0.00000 7.33196 0.020675 0.000000 0.011196 0.74375 0.00000 8.82469 -0.009937 0.000000 0.002323 0.58869 2.95849 2.00793 -0.004846 -0.001075 -0.005851 0.58869 13.09711 2.00793 -0.004846 0.001075 -0.005851 5.28660 13.62650 8.71971 -0.001138 0.007641 -0.006301 5.28660 2.42910 8.71971 -0.001138 -0.007641 -0.006301 0.42632 10.39079 8.62953 0.009104 0.003954 0.011083 0.42632 5.66481 8.62953 0.009104 -0.003954 0.011083 7.28936 3.11602 2.06904 -0.020332 -0.006857 -0.008324 7.28936 12.93958 2.06904 -0.020332 0.006857 -0.008324 5.33644 0.00000 4.81924 0.022003 0.000000 -0.011810 0.93529 0.00000 11.40588 -0.040765 0.000000 -0.024864 1.25806 8.02780 6.18143 -0.018393 0.000000 0.028132 0.65699 8.02780 7.63214 -0.000721 0.000000 -0.018837 6.95419 10.45330 2.65285 0.013273 -0.011173 -0.006496 6.95419 5.60230 2.65285 0.013273 0.011173 -0.006496 7.76454 9.77399 3.89061 0.007104 -0.000679 -0.014598 7.76454 6.28161 3.89061 0.007104 0.000679 -0.014598 2.39237 13.84316 6.19897 -0.000702 0.002116 0.002098 2.39237 2.21244 6.19897 -0.000702 -0.002116 0.002098 1.19709 14.45227 7.00667 0.007926 0.002356 0.000435 1.19709 1.60333 7.00667 0.007926 -0.002356 0.000435 8.27019 10.24219 7.71112 -0.017784 -0.000820 -0.000605 8.27019 5.81341 7.71112 -0.017784 0.000820 -0.000605 7.25247 9.68340 6.63973 0.016473 0.011746 0.028099 7.25247 6.37220 6.63973 0.016473 -0.011746 0.028099 0.80109 10.02165 3.85274 0.008090 0.001162 0.011724 0.80109 6.03395 3.85274 0.008090 -0.001162 0.011724 1.31967 11.14766 4.87121 -0.003593 -0.012996 -0.010046 1.31967 4.90794 4.87121 -0.003593 0.012996 -0.010046 5.47208 8.02780 9.65659 0.000262 0.000000 0.056749 6.24023 8.02780 8.30086 0.009767 0.000000 -0.018481 6.16556 0.00000 6.41474 -0.011545 0.000000 0.010357 0.89230 0.00000 9.82347 -0.015736 0.000000 -0.031140 5.73591 0.00000 7.91698 0.003103 0.000000 -0.012968 1.61897 0.00000 8.41093 0.012650 0.000000 0.014424 1.34714 2.59950 2.57736 -0.000104 -0.002335 -0.000460 1.34714 13.45610 2.57736 -0.000104 0.002335 -0.000460 0.31622 2.14670 1.49652 -0.000391 0.000893 -0.001914 0.31622 13.90890 1.49652 -0.000391 -0.000893 -0.001914 4.50103 13.41881 9.26904 -0.008977 -0.019044 -0.000216 4.50103 2.63679 9.26904 -0.008977 0.019044 -0.000216 6.00504 14.06219 9.24959 0.008600 0.000872 0.001482 6.00504 1.99341 9.24959 0.008600 -0.000872 0.001482 9.51007 10.70586 9.40210 -0.000821 -0.003436 -0.003087 9.51007 5.34974 9.40210 -0.000821 0.003436 -0.003087 1.26471 9.92591 8.97064 -0.002503 0.006162 -0.005471 1.26471 6.12969 8.97064 -0.002503 -0.006162 -0.005471 7.11170 2.16923 1.83988 0.007002 0.011862 0.008463 7.11170 13.88637 1.83988 0.007002 -0.011862 0.008463 6.72767 3.71136 1.51547 0.003931 0.000454 0.001320 6.72767 12.34424 1.51547 0.003931 -0.000454 0.001320 5.69055 0.00000 3.88466 -0.004575 0.000000 0.002026 0.08567 0.00000 11.87805 -0.002690 0.000000 -0.012683 4.36312 0.00000 4.73062 -0.020129 0.000000 -0.000400 1.64221 0.00000 12.06621 0.013285 0.000000 0.037600 ----------------------------------------------------------------------------------- total drift: -0.007580 0.000000 0.013787 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4760061498 eV energy without entropy= -680.4760061498 energy(sigma->0) = -680.47600615 d Force = 0.4745344E-03[ 0.781E-04, 0.871E-03] d Energy = 0.4798044E-03-0.527E-05 d Force = 0.1000329E+02[ 0.100E+02, 0.100E+02] d Ewald = 0.1000330E+02-0.118E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4190023E-03 (-0.1565559E-01) number of electron 560.0000000 magnetization augmentation part 34.9595775 magnetization free energy = -0.670947650918E+03 energy without entropy= -0.670947650918E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3094382E-03 (-0.3503352E-03) number of electron 560.0000000 magnetization augmentation part 34.9595946 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9940 0.9940 free energy = -0.670947960356E+03 energy without entropy= -0.670947960356E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1745906E-04 (-0.7907568E-05) number of electron 560.0000000 magnetization augmentation part 34.9595349 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5290 0.9882 2.0698 free energy = -0.670947942897E+03 energy without entropy= -0.670947942897E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.2988229E-05 (-0.7237374E-05) number of electron 560.0000000 magnetization augmentation part 34.9595349 magnetization free energy = -0.670947945885E+03 energy without entropy= -0.670947945885E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0885 2 -39.8056 3 -39.5955 4 -39.5955 5 -39.9254 6 -40.5862 7 -40.4967 8 -40.4967 9 -44.2113 10 -44.2113 11 -42.4037 12 -42.4037 13 -42.3440 14 -42.3723 15 -42.3222 16 -42.3222 17 -99.0915 18 -99.0915 19 -98.7351 20 -98.7351 21 -97.1076 22 -97.1076 23 -97.2153 24 -97.2153 25 -98.1653 26 -98.3643 27 -98.1930 28 -98.1930 29 -98.1024 30 -97.5080 31 -98.1236 32 -98.1236 33 -78.2784 34 -78.2784 35 -78.5449 36 -78.5449 37 -78.5364 38 -78.5364 39 -78.7032 40 -78.7032 41 -78.2822 42 -78.2822 43 -78.4184 44 -78.4184 45 -78.9831 46 -78.9831 47 -78.2570 48 -78.2570 49 -79.3922 50 -80.3003 51 -80.3003 52 -78.9220 53 -78.9220 54 -79.0160 55 -79.0160 56 -79.9817 57 -79.9817 58 -77.0205 59 -77.0205 60 -76.8849 61 -76.8849 62 -76.8399 63 -76.8399 64 -76.9971 65 -76.9971 66 -77.2054 67 -77.2054 68 -76.9289 69 -76.9289 70 -76.1838 71 -76.1838 72 -76.2849 73 -76.2849 74 -78.5378 75 -78.6502 76 -77.9682 77 -80.2117 78 -80.2117 79 -78.1522 80 -78.1522 81 -78.5412 82 -78.5412 83 -80.3704 84 -80.3704 85 -79.5918 86 -77.9355 87 -43.4474 88 -43.2225 89 -43.3080 90 -43.3080 91 -43.5264 92 -43.5264 93 -42.7847 94 -42.7847 95 -42.4260 96 -42.4260 97 -42.4086 98 -42.4086 99 -42.8954 100 -42.8954 101 -43.6313 102 -43.6313 103 -42.6276 104 -42.6276 105 -42.3638 106 -42.4944 107 -42.3642 108 -40.8336 109 -42.5885 110 -42.2635 111 -43.2201 112 -43.2201 113 -43.4022 114 -43.4022 115 -41.7398 116 -41.7398 117 -41.4556 118 -41.4556 119 -42.1632 120 -42.1632 121 -41.3592 122 -41.3592 123 -43.6884 124 -43.6884 125 -43.7889 126 -43.7889 127 -42.9290 128 -41.7258 129 -43.4636 130 -42.0185 E-fermi : -2.6605 XC(G=0): -3.8773 alpha+bet : -3.0568 Fermi energy: -2.6604522408 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7890 2.00000 2 -33.3012 2.00000 3 -33.2188 2.00000 4 -33.2187 2.00000 5 -32.6414 2.00000 6 -32.5329 2.00000 7 -32.3379 2.00000 8 -32.3375 2.00000 9 -27.5211 2.00000 10 -27.5141 2.00000 11 -27.1006 2.00000 12 -27.0926 2.00000 13 -25.5739 2.00000 14 -25.5676 2.00000 15 -25.4551 2.00000 16 -25.4495 2.00000 17 -24.9998 2.00000 18 -24.9980 2.00000 19 -24.7888 2.00000 20 -24.7858 2.00000 21 -24.7564 2.00000 22 -24.7545 2.00000 23 -24.4958 2.00000 24 -24.4941 2.00000 25 -24.2656 2.00000 26 -24.1052 2.00000 27 -23.7476 2.00000 28 -23.7172 2.00000 29 -23.6883 2.00000 30 -23.6725 2.00000 31 -23.4100 2.00000 32 -23.3615 2.00000 33 -23.3522 2.00000 34 -23.3207 2.00000 35 -23.3159 2.00000 36 -23.2671 2.00000 37 -23.2067 2.00000 38 -23.1912 2.00000 39 -23.1004 2.00000 40 -23.0934 2.00000 41 -23.0256 2.00000 42 -22.9668 2.00000 43 -22.9019 2.00000 44 -22.8860 2.00000 45 -22.8370 2.00000 46 -22.7689 2.00000 47 -22.7679 2.00000 48 -22.7493 2.00000 49 -22.7488 2.00000 50 -22.3931 2.00000 51 -21.4998 2.00000 52 -21.4881 2.00000 53 -21.4131 2.00000 54 -21.4083 2.00000 55 -21.3724 2.00000 56 -21.3547 2.00000 57 -21.3310 2.00000 58 -21.3137 2.00000 59 -21.2726 2.00000 60 -21.2588 2.00000 61 -21.2395 2.00000 62 -21.2278 2.00000 63 -17.9937 2.00000 64 -17.8953 2.00000 65 -17.8263 2.00000 66 -17.7749 2.00000 67 -17.7580 2.00000 68 -17.6730 2.00000 69 -17.6544 2.00000 70 -17.3059 2.00000 71 -17.2296 2.00000 72 -17.1785 2.00000 73 -17.1377 2.00000 74 -16.8291 2.00000 75 -16.7832 2.00000 76 -16.7618 2.00000 77 -16.7355 2.00000 78 -16.7204 2.00000 79 -16.7121 2.00000 80 -16.6481 2.00000 81 -16.6465 2.00000 82 -16.5397 2.00000 83 -16.1686 2.00000 84 -16.1576 2.00000 85 -16.0697 2.00000 86 -16.0677 2.00000 87 -16.0337 2.00000 88 -16.0149 2.00000 89 -15.8998 2.00000 90 -15.8822 2.00000 91 -15.8606 2.00000 92 -15.8526 2.00000 93 -15.8411 2.00000 94 -15.8360 2.00000 95 -13.4853 2.00000 96 -13.3295 2.00000 97 -13.1982 2.00000 98 -13.1170 2.00000 99 -12.9997 2.00000 100 -12.8262 2.00000 101 -12.6453 2.00000 102 -12.5480 2.00000 103 -12.4067 2.00000 104 -12.3580 2.00000 105 -12.2347 2.00000 106 -12.2193 2.00000 107 -12.1926 2.00000 108 -12.0534 2.00000 109 -11.8434 2.00000 110 -11.8317 2.00000 111 -11.7378 2.00000 112 -11.6735 2.00000 113 -11.6615 2.00000 114 -11.6066 2.00000 115 -11.5435 2.00000 116 -11.3511 2.00000 117 -11.3252 2.00000 118 -11.1681 2.00000 119 -11.0981 2.00000 120 -11.0309 2.00000 121 -10.9675 2.00000 122 -10.9554 2.00000 123 -10.8944 2.00000 124 -10.8485 2.00000 125 -10.7662 2.00000 126 -10.7567 2.00000 127 -10.7037 2.00000 128 -10.6615 2.00000 129 -10.5933 2.00000 130 -10.5859 2.00000 131 -10.5008 2.00000 132 -10.4153 2.00000 133 -10.4109 2.00000 134 -10.2104 2.00000 135 -10.1663 2.00000 136 -10.1008 2.00000 137 -10.0860 2.00000 138 -10.0496 2.00000 139 -9.9571 2.00000 140 -9.9295 2.00000 141 -9.6993 2.00000 142 -9.6603 2.00000 143 -9.5427 2.00000 144 -9.4174 2.00000 145 -9.3706 2.00000 146 -9.3706 2.00000 147 -9.3446 2.00000 148 -9.2790 2.00000 149 -9.2431 2.00000 150 -8.9946 2.00000 151 -8.9709 2.00000 152 -8.9086 2.00000 153 -8.8936 2.00000 154 -8.6937 2.00000 155 -8.3976 2.00000 156 -8.3676 2.00000 157 -8.3442 2.00000 158 -8.3160 2.00000 159 -8.2221 2.00000 160 -8.1684 2.00000 161 -8.0505 2.00000 162 -8.0065 2.00000 163 -7.9665 2.00000 164 -7.9002 2.00000 165 -7.8934 2.00000 166 -7.8424 2.00000 167 -7.8084 2.00000 168 -7.7753 2.00000 169 -7.7462 2.00000 170 -7.6656 2.00000 171 -7.6652 2.00000 172 -7.5856 2.00000 173 -7.5100 2.00000 174 -7.4565 2.00000 175 -7.4486 2.00000 176 -7.3390 2.00000 177 -7.3341 2.00000 178 -7.2933 2.00000 179 -7.2927 2.00000 180 -7.2429 2.00000 181 -7.2299 2.00000 182 -7.2002 2.00000 183 -7.1816 2.00000 184 -7.1112 2.00000 185 -7.0740 2.00000 186 -7.0679 2.00000 187 -7.0057 2.00000 188 -6.9856 2.00000 189 -6.9306 2.00000 190 -6.9077 2.00000 191 -6.9047 2.00000 192 -6.8355 2.00000 193 -6.7644 2.00000 194 -6.7099 2.00000 195 -6.7069 2.00000 196 -6.6490 2.00000 197 -6.6143 2.00000 198 -6.5402 2.00000 199 -6.4495 2.00000 200 -6.4346 2.00000 201 -6.4188 2.00000 202 -6.3395 2.00000 203 -6.2420 2.00000 204 -6.2234 2.00000 205 -6.1999 2.00000 206 -6.1259 2.00000 207 -6.1191 2.00000 208 -6.0898 2.00000 209 -6.0778 2.00000 210 -6.0656 2.00000 211 -6.0510 2.00000 212 -6.0219 2.00000 213 -6.0169 2.00000 214 -6.0120 2.00000 215 -6.0080 2.00000 216 -5.9713 2.00000 217 -5.9448 2.00000 218 -5.9386 2.00000 219 -5.9130 2.00000 220 -5.8859 2.00000 221 -5.8824 2.00000 222 -5.8812 2.00000 223 -5.8237 2.00000 224 -5.8077 2.00000 225 -5.7823 2.00000 226 -5.7781 2.00000 227 -5.7555 2.00000 228 -5.7367 2.00000 229 -5.6976 2.00000 230 -5.6862 2.00000 231 -5.6579 2.00000 232 -5.6378 2.00000 233 -5.6326 2.00000 234 -5.5444 2.00000 235 -5.5202 2.00000 236 -5.4683 2.00000 237 -5.4128 2.00000 238 -5.3244 2.00000 239 -5.2943 2.00000 240 -5.2626 2.00000 241 -5.2155 2.00000 242 -5.1892 2.00000 243 -5.1633 2.00000 244 -5.1467 2.00000 245 -5.1380 2.00000 246 -5.1032 2.00000 247 -5.0964 2.00000 248 -5.0867 2.00000 249 -5.0631 2.00000 250 -5.0443 2.00000 251 -5.0265 2.00000 252 -5.0161 2.00000 253 -4.9967 2.00000 254 -4.9920 2.00000 255 -4.9772 2.00000 256 -4.9262 2.00000 257 -4.8783 2.00000 258 -4.8272 2.00000 259 -4.8127 2.00000 260 -4.7901 2.00000 261 -4.7889 2.00000 262 -4.7400 2.00000 263 -4.7325 2.00000 264 -4.7029 2.00000 265 -4.6807 2.00000 266 -4.5773 2.00000 267 -4.4570 2.00000 268 -4.3379 2.00000 269 -3.9017 2.00000 270 -3.7309 2.00000 271 -3.6093 2.00000 272 -3.4701 2.00000 273 -3.1462 2.00000 274 -3.0909 2.00000 275 -3.0871 2.00000 276 -3.0603 2.00000 277 -3.0274 2.00000 278 -2.9466 2.00000 279 -2.9214 2.00000 280 -2.9026 2.00000 281 -0.5635 0.00000 282 0.2190 0.00000 283 0.2555 0.00000 284 0.6952 0.00000 285 1.1206 0.00000 286 1.1778 0.00000 287 1.1974 0.00000 288 1.3627 0.00000 289 1.4606 0.00000 290 1.5446 0.00000 291 1.7274 0.00000 292 1.7552 0.00000 293 1.8138 0.00000 294 1.8528 0.00000 295 1.9785 0.00000 296 2.0428 0.00000 297 2.0849 0.00000 298 2.1811 0.00000 299 2.2340 0.00000 300 2.2574 0.00000 301 2.3509 0.00000 302 2.3812 0.00000 303 2.4360 0.00000 304 2.4684 0.00000 305 2.5744 0.00000 306 2.6348 0.00000 307 2.6918 0.00000 308 2.7779 0.00000 309 2.7894 0.00000 310 2.7995 0.00000 311 2.8528 0.00000 312 2.8682 0.00000 313 2.9018 0.00000 314 2.9645 0.00000 315 3.0500 0.00000 316 3.0518 0.00000 317 3.1374 0.00000 318 3.1645 0.00000 319 3.1784 0.00000 320 3.1922 0.00000 321 3.2857 0.00000 322 3.2884 0.00000 323 3.3337 0.00000 324 3.3765 0.00000 325 3.4178 0.00000 326 3.4243 0.00000 327 3.4992 0.00000 328 3.5027 0.00000 329 3.5503 0.00000 330 3.5518 0.00000 331 3.6142 0.00000 332 3.6685 0.00000 333 3.6703 0.00000 334 3.7199 0.00000 335 3.7253 0.00000 336 3.7518 0.00000 337 3.7864 0.00000 338 3.8235 0.00000 339 3.8737 0.00000 340 3.8886 0.00000 341 3.9328 0.00000 342 3.9338 0.00000 343 3.9836 0.00000 344 4.0126 0.00000 345 4.0213 0.00000 346 4.0443 0.00000 347 4.0530 0.00000 348 4.0829 0.00000 349 4.1169 0.00000 350 4.1339 0.00000 351 4.1745 0.00000 352 4.1765 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7890 2.00000 2 -33.3012 2.00000 3 -33.2188 2.00000 4 -33.2187 2.00000 5 -32.6414 2.00000 6 -32.5329 2.00000 7 -32.3379 2.00000 8 -32.3375 2.00000 9 -27.5210 2.00000 10 -27.5140 2.00000 11 -27.1008 2.00000 12 -27.0928 2.00000 13 -25.5732 2.00000 14 -25.5669 2.00000 15 -25.4559 2.00000 16 -25.4502 2.00000 17 -24.9999 2.00000 18 -24.9981 2.00000 19 -24.7889 2.00000 20 -24.7859 2.00000 21 -24.7564 2.00000 22 -24.7546 2.00000 23 -24.4955 2.00000 24 -24.4937 2.00000 25 -24.2656 2.00000 26 -24.1052 2.00000 27 -23.7470 2.00000 28 -23.7167 2.00000 29 -23.6907 2.00000 30 -23.6744 2.00000 31 -23.4093 2.00000 32 -23.3605 2.00000 33 -23.3498 2.00000 34 -23.3214 2.00000 35 -23.3151 2.00000 36 -23.2667 2.00000 37 -23.2068 2.00000 38 -23.1914 2.00000 39 -23.0981 2.00000 40 -23.0921 2.00000 41 -23.0256 2.00000 42 -22.9679 2.00000 43 -22.9044 2.00000 44 -22.8876 2.00000 45 -22.8369 2.00000 46 -22.7687 2.00000 47 -22.7676 2.00000 48 -22.7497 2.00000 49 -22.7494 2.00000 50 -22.3931 2.00000 51 -21.4970 2.00000 52 -21.4855 2.00000 53 -21.4017 2.00000 54 -21.4002 2.00000 55 -21.3742 2.00000 56 -21.3535 2.00000 57 -21.3419 2.00000 58 -21.3239 2.00000 59 -21.2741 2.00000 60 -21.2607 2.00000 61 -21.2396 2.00000 62 -21.2277 2.00000 63 -17.9970 2.00000 64 -17.8952 2.00000 65 -17.8264 2.00000 66 -17.7685 2.00000 67 -17.7585 2.00000 68 -17.6836 2.00000 69 -17.6608 2.00000 70 -17.3055 2.00000 71 -17.2293 2.00000 72 -17.1476 2.00000 73 -17.1356 2.00000 74 -16.8290 2.00000 75 -16.7829 2.00000 76 -16.7618 2.00000 77 -16.7347 2.00000 78 -16.7206 2.00000 79 -16.7138 2.00000 80 -16.6470 2.00000 81 -16.6459 2.00000 82 -16.5602 2.00000 83 -16.1676 2.00000 84 -16.1582 2.00000 85 -16.0711 2.00000 86 -16.0680 2.00000 87 -16.0343 2.00000 88 -16.0147 2.00000 89 -15.8990 2.00000 90 -15.8825 2.00000 91 -15.8605 2.00000 92 -15.8507 2.00000 93 -15.8419 2.00000 94 -15.8360 2.00000 95 -13.4366 2.00000 96 -13.2782 2.00000 97 -13.1905 2.00000 98 -13.1226 2.00000 99 -13.0582 2.00000 100 -12.9081 2.00000 101 -12.6418 2.00000 102 -12.5477 2.00000 103 -12.4035 2.00000 104 -12.3558 2.00000 105 -12.2367 2.00000 106 -12.2191 2.00000 107 -12.1928 2.00000 108 -12.0507 2.00000 109 -11.8687 2.00000 110 -11.8640 2.00000 111 -11.7565 2.00000 112 -11.6630 2.00000 113 -11.6264 2.00000 114 -11.5334 2.00000 115 -11.5275 2.00000 116 -11.3425 2.00000 117 -11.3316 2.00000 118 -11.1947 2.00000 119 -11.1090 2.00000 120 -11.0708 2.00000 121 -10.9389 2.00000 122 -10.9051 2.00000 123 -10.8975 2.00000 124 -10.8522 2.00000 125 -10.8024 2.00000 126 -10.7995 2.00000 127 -10.7451 2.00000 128 -10.6605 2.00000 129 -10.5797 2.00000 130 -10.5742 2.00000 131 -10.4495 2.00000 132 -10.4278 2.00000 133 -10.3843 2.00000 134 -10.1748 2.00000 135 -10.1636 2.00000 136 -10.0954 2.00000 137 -10.0893 2.00000 138 -10.0524 2.00000 139 -9.9699 2.00000 140 -9.9249 2.00000 141 -9.7181 2.00000 142 -9.6824 2.00000 143 -9.5528 2.00000 144 -9.4203 2.00000 145 -9.4108 2.00000 146 -9.3497 2.00000 147 -9.3167 2.00000 148 -9.2740 2.00000 149 -9.1346 2.00000 150 -9.0416 2.00000 151 -8.9784 2.00000 152 -8.9527 2.00000 153 -8.8892 2.00000 154 -8.6691 2.00000 155 -8.4489 2.00000 156 -8.4030 2.00000 157 -8.3674 2.00000 158 -8.3020 2.00000 159 -8.2162 2.00000 160 -8.1651 2.00000 161 -7.9903 2.00000 162 -7.9848 2.00000 163 -7.9595 2.00000 164 -7.9542 2.00000 165 -7.9177 2.00000 166 -7.8450 2.00000 167 -7.7742 2.00000 168 -7.7677 2.00000 169 -7.7381 2.00000 170 -7.6479 2.00000 171 -7.6393 2.00000 172 -7.5736 2.00000 173 -7.5005 2.00000 174 -7.4903 2.00000 175 -7.4770 2.00000 176 -7.4163 2.00000 177 -7.3989 2.00000 178 -7.2891 2.00000 179 -7.2383 2.00000 180 -7.2176 2.00000 181 -7.1769 2.00000 182 -7.1596 2.00000 183 -7.1241 2.00000 184 -7.0831 2.00000 185 -7.0646 2.00000 186 -7.0530 2.00000 187 -7.0286 2.00000 188 -6.9402 2.00000 189 -6.9402 2.00000 190 -6.8979 2.00000 191 -6.8945 2.00000 192 -6.8244 2.00000 193 -6.8195 2.00000 194 -6.7228 2.00000 195 -6.7216 2.00000 196 -6.6954 2.00000 197 -6.6702 2.00000 198 -6.5374 2.00000 199 -6.4497 2.00000 200 -6.4059 2.00000 201 -6.3518 2.00000 202 -6.3082 2.00000 203 -6.2762 2.00000 204 -6.2245 2.00000 205 -6.1907 2.00000 206 -6.1469 2.00000 207 -6.1143 2.00000 208 -6.0814 2.00000 209 -6.0509 2.00000 210 -6.0475 2.00000 211 -6.0303 2.00000 212 -6.0283 2.00000 213 -6.0220 2.00000 214 -6.0010 2.00000 215 -5.9955 2.00000 216 -5.9902 2.00000 217 -5.9769 2.00000 218 -5.9533 2.00000 219 -5.9265 2.00000 220 -5.9146 2.00000 221 -5.8701 2.00000 222 -5.8663 2.00000 223 -5.8533 2.00000 224 -5.8068 2.00000 225 -5.7944 2.00000 226 -5.7774 2.00000 227 -5.7617 2.00000 228 -5.7480 2.00000 229 -5.7123 2.00000 230 -5.6932 2.00000 231 -5.6798 2.00000 232 -5.6327 2.00000 233 -5.6107 2.00000 234 -5.5079 2.00000 235 -5.4908 2.00000 236 -5.4642 2.00000 237 -5.3991 2.00000 238 -5.3446 2.00000 239 -5.2861 2.00000 240 -5.2794 2.00000 241 -5.1935 2.00000 242 -5.1846 2.00000 243 -5.1742 2.00000 244 -5.1649 2.00000 245 -5.1584 2.00000 246 -5.1202 2.00000 247 -5.1177 2.00000 248 -5.1016 2.00000 249 -5.0853 2.00000 250 -5.0529 2.00000 251 -5.0453 2.00000 252 -5.0249 2.00000 253 -5.0163 2.00000 254 -4.9692 2.00000 255 -4.9229 2.00000 256 -4.9123 2.00000 257 -4.8846 2.00000 258 -4.8786 2.00000 259 -4.8224 2.00000 260 -4.8031 2.00000 261 -4.7798 2.00000 262 -4.7509 2.00000 263 -4.7344 2.00000 264 -4.7052 2.00000 265 -4.6884 2.00000 266 -4.5741 2.00000 267 -4.4562 2.00000 268 -4.3404 2.00000 269 -3.8517 2.00000 270 -3.6883 2.00000 271 -3.6522 2.00000 272 -3.5128 2.00000 273 -3.1489 2.00000 274 -3.0918 2.00000 275 -3.0876 2.00000 276 -3.0653 2.00000 277 -3.0062 2.00000 278 -2.9373 2.00000 279 -2.9346 2.00000 280 -2.9140 2.00000 281 -0.0706 0.00000 282 -0.0412 0.00000 283 0.5439 0.00000 284 0.7175 0.00000 285 0.7497 0.00000 286 0.9018 0.00000 287 0.9290 0.00000 288 1.2191 0.00000 289 1.6076 0.00000 290 1.7062 0.00000 291 1.7239 0.00000 292 1.7667 0.00000 293 1.8638 0.00000 294 1.8901 0.00000 295 1.9771 0.00000 296 2.0731 0.00000 297 2.1176 0.00000 298 2.1455 0.00000 299 2.2230 0.00000 300 2.3461 0.00000 301 2.3725 0.00000 302 2.4214 0.00000 303 2.5088 0.00000 304 2.5531 0.00000 305 2.5890 0.00000 306 2.6347 0.00000 307 2.6889 0.00000 308 2.6908 0.00000 309 2.7692 0.00000 310 2.7927 0.00000 311 2.8299 0.00000 312 2.8903 0.00000 313 2.9148 0.00000 314 2.9956 0.00000 315 3.0321 0.00000 316 3.0829 0.00000 317 3.1619 0.00000 318 3.1701 0.00000 319 3.2156 0.00000 320 3.2227 0.00000 321 3.2335 0.00000 322 3.2603 0.00000 323 3.2727 0.00000 324 3.3557 0.00000 325 3.3873 0.00000 326 3.4187 0.00000 327 3.4463 0.00000 328 3.4710 0.00000 329 3.5276 0.00000 330 3.5785 0.00000 331 3.6035 0.00000 332 3.6469 0.00000 333 3.6638 0.00000 334 3.7236 0.00000 335 3.7483 0.00000 336 3.7536 0.00000 337 3.7732 0.00000 338 3.7992 0.00000 339 3.8022 0.00000 340 3.8127 0.00000 341 3.8640 0.00000 342 3.9003 0.00000 343 3.9071 0.00000 344 3.9299 0.00000 345 3.9662 0.00000 346 4.0415 0.00000 347 4.0538 0.00000 348 4.0833 0.00000 349 4.1089 0.00000 350 4.1144 0.00000 351 4.1580 0.00000 352 4.1662 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.093 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.093 -1.337 0.000 0.003 -0.002 0.000 0.003 -0.001 0.000 0.000 -18.259 -0.000 -0.000 -17.960 -0.000 -0.000 0.001 0.003 -0.000 -18.265 0.007 -0.000 -17.965 0.007 -0.001 -0.002 -0.000 0.007 -18.257 -0.000 0.007 -17.957 0.000 0.000 -17.960 -0.000 -0.000 -17.658 -0.000 -0.000 0.001 0.003 -0.000 -17.965 0.007 -0.000 -17.663 0.007 -0.001 -0.001 -0.000 0.007 -17.957 -0.000 0.007 -17.656 -0.000 -0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.000 -0.000 0.002 0.000 0.000 0.002 0.000 0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.006 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.021 0.000 -0.048 0.022 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.196 0.000 -0.224 0.089 0.000 0.190 -0.075 0.000 0.000 -0.008 0.008 0.001 0.000 0.000 3.150 0.000 0.000 -1.137 0.000 0.000 0.056 -0.039 0.000 0.000 0.000 0.047 -0.224 0.000 2.607 0.367 0.000 -0.660 -0.295 0.000 0.000 -0.038 0.006 0.008 -0.021 0.089 0.000 0.367 3.166 0.000 -0.295 -1.134 0.000 0.000 -0.015 -0.026 -0.026 0.000 0.000 -1.137 0.000 0.000 1.136 0.000 0.000 -0.049 0.032 0.000 0.000 0.000 -0.048 0.190 0.000 -0.660 -0.295 0.000 0.722 0.226 0.000 0.000 0.030 -0.004 -0.007 0.022 -0.075 0.000 -0.295 -1.134 0.000 0.226 1.114 0.000 0.000 0.012 0.020 0.025 0.000 0.000 0.056 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.039 0.000 0.000 0.032 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.038 -0.015 0.000 0.030 0.012 0.000 0.000 0.005 -0.001 -0.001 -0.004 0.008 0.000 0.006 -0.026 0.000 -0.004 0.020 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.008 -0.026 0.000 -0.007 0.025 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130530 Edisp (eV): -9.52861 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127417.27838126723.52855************ 0.00000 0.00000 708.71385 Hartree136421.70053136415.97475************ -0.00000 -0.00000 440.20691 E(xc) -2505.54114 -2509.38814 -2506.54940 0.00000 0.00000 2.12978 Local ************************254721.11078 0.00000 -0.00000 -1099.84491 n-local -682.99401 -691.80969 -680.60583 -0.00000 -0.00000 -2.75865 augment 154.36157 170.06864 156.00361 -0.00000 0.00000 -2.60069 Kinetic 10154.63184 10374.53803 10178.93377 0.00000 -0.00000 -46.28652 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.70843 -11.20182 -8.36165 0.00000 -0.00000 0.41685 ------------------------------------------------------------------------------------- Total -5.63212 -6.00432 -3.71326 0.00000 0.00000 -0.02337 in kB -2.34133 -2.49605 -1.54364 0.00000 0.00000 -0.00972 external pressure = -2.13 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.602E+02 0.150E-11 0.133E+04 0.596E+02 -.644E-12 -.133E+04 0.589E+00 0.000E+00 -.136E+01 0.104E-04 0.114E-11 -.585E-02 -.509E+02 0.191E-12 0.873E+03 0.504E+02 -.453E-12 -.870E+03 0.523E+00 0.000E+00 -.318E+01 0.853E-03 0.121E-11 -.104E-02 0.865E+02 -.649E+02 0.669E+03 -.867E+02 0.645E+02 -.667E+03 0.129E+00 0.403E+00 -.241E+01 -.142E-02 0.275E-04 0.603E-03 0.865E+02 0.649E+02 0.669E+03 -.867E+02 -.645E+02 -.667E+03 0.129E+00 -.403E+00 -.241E+01 -.142E-02 -.275E-04 0.603E-03 -.832E+02 0.205E-12 0.773E+03 0.829E+02 -.294E-11 -.772E+03 0.335E+00 0.000E+00 -.610E+00 -.342E-03 0.770E-12 -.229E-03 -.606E+02 0.340E-12 0.135E+04 0.593E+02 -.107E-11 -.134E+04 0.131E+01 0.000E+00 -.254E+01 0.652E-03 0.781E-13 -.684E-03 -.652E+01 -.446E+02 0.135E+04 0.765E+01 0.451E+02 -.135E+04 -.103E+01 -.440E+00 -.306E+01 0.322E-02 -.402E-03 0.109E-03 -.652E+01 0.446E+02 0.135E+04 0.765E+01 -.451E+02 -.135E+04 -.103E+01 0.440E+00 -.306E+01 0.322E-02 0.402E-03 0.109E-03 -.468E+01 0.212E+02 0.230E+03 0.440E+01 -.206E+02 -.229E+03 0.289E+00 -.643E+00 -.107E+01 -.325E-03 0.227E-03 -.610E-04 -.468E+01 -.212E+02 0.230E+03 0.440E+01 0.206E+02 -.229E+03 0.289E+00 0.643E+00 -.107E+01 -.325E-03 -.227E-03 -.610E-04 -.138E+02 0.638E+01 -.130E+03 0.137E+02 -.578E+01 0.132E+03 0.496E-01 -.600E+00 -.192E+01 0.346E-03 -.396E-03 0.295E-03 -.138E+02 -.638E+01 -.130E+03 0.137E+02 0.578E+01 0.132E+03 0.496E-01 0.600E+00 -.192E+01 0.346E-03 0.396E-03 0.295E-03 0.113E+02 -.431E-12 -.152E+03 -.116E+02 -.152E-12 0.153E+03 0.296E+00 0.000E+00 -.157E+01 0.104E-03 0.614E-13 0.121E-04 0.533E+01 0.785E-12 -.136E+03 -.498E+01 0.105E-13 0.137E+03 -.362E+00 0.000E+00 -.124E+01 0.813E-04 -.819E-13 0.561E-03 -.648E+00 0.194E+02 -.151E+03 0.379E+00 -.193E+02 0.153E+03 0.250E+00 -.128E+00 -.189E+01 -.896E-03 -.309E-03 0.412E-03 -.648E+00 -.194E+02 -.151E+03 0.379E+00 0.193E+02 0.153E+03 0.250E+00 0.128E+00 -.189E+01 -.896E-03 0.309E-03 0.412E-03 0.611E+01 0.276E+02 0.777E+02 -.634E+01 -.296E+02 -.737E+02 0.245E+00 0.201E+01 -.408E+01 0.192E-02 -.127E-02 0.602E-03 0.611E+01 -.276E+02 0.777E+02 -.634E+01 0.296E+02 -.737E+02 0.245E+00 -.201E+01 -.408E+01 0.192E-02 0.127E-02 0.602E-03 -.282E+01 0.126E+02 0.109E+03 0.417E+01 -.132E+02 -.108E+03 -.135E+01 0.656E+00 -.545E+00 0.217E-02 0.747E-03 -.157E-02 -.282E+01 -.126E+02 0.109E+03 0.417E+01 0.132E+02 -.108E+03 -.135E+01 -.656E+00 -.545E+00 0.217E-02 -.747E-03 -.157E-02 0.220E+02 0.436E+02 -.858E+03 -.204E+02 -.441E+02 0.865E+03 -.165E+01 0.498E+00 -.690E+01 -.681E-03 0.152E-03 0.475E-02 0.220E+02 -.436E+02 -.858E+03 -.204E+02 0.441E+02 0.865E+03 -.165E+01 -.498E+00 -.690E+01 -.681E-03 -.152E-03 0.475E-02 -.830E+01 0.160E+02 -.845E+03 0.908E+01 -.147E+02 0.853E+03 -.803E+00 -.133E+01 -.775E+01 0.129E-02 0.716E-03 0.605E-03 -.830E+01 -.160E+02 -.845E+03 0.908E+01 0.147E+02 0.853E+03 -.803E+00 0.133E+01 -.775E+01 0.129E-02 -.716E-03 0.605E-03 0.118E+02 -.329E-11 0.866E+03 -.117E+02 -.604E-11 -.866E+03 -.167E+00 0.000E+00 0.121E+00 0.579E-03 0.119E-12 -.337E-02 -.642E+02 -.325E-11 0.287E+03 0.643E+02 -.104E-11 -.286E+03 -.146E+00 0.000E+00 -.779E+00 0.146E-02 -.310E-12 0.257E-02 -.488E+02 -.545E+02 0.622E+03 0.492E+02 0.548E+02 -.621E+03 -.329E+00 -.235E+00 -.690E+00 0.738E-03 0.390E-03 0.115E-02 -.488E+02 0.545E+02 0.622E+03 0.492E+02 -.548E+02 -.621E+03 -.329E+00 0.235E+00 -.690E+00 0.738E-03 -.390E-03 0.115E-02 0.133E+02 0.474E-12 0.100E+04 -.127E+02 -.677E-12 -.100E+04 -.631E+00 0.000E+00 0.584E+00 -.169E-02 0.221E-12 0.172E-02 0.280E+02 -.484E-12 0.110E+04 -.285E+02 -.108E-11 -.110E+04 0.553E+00 0.000E+00 0.617E+00 -.100E-02 0.598E-12 -.506E-03 0.483E+02 -.328E+02 0.110E+04 -.489E+02 0.332E+02 -.110E+04 0.524E+00 -.418E+00 0.104E+01 -.103E-02 0.565E-03 -.163E-02 0.483E+02 0.328E+02 0.110E+04 -.489E+02 -.332E+02 -.110E+04 0.524E+00 0.418E+00 0.104E+01 -.103E-02 -.565E-03 -.163E-02 -.144E+03 -.137E+03 -.143E+03 0.171E+03 0.165E+03 0.161E+03 -.261E+02 -.284E+02 -.183E+02 0.373E-02 0.330E-02 0.379E-02 -.144E+03 0.137E+03 -.143E+03 0.171E+03 -.165E+03 0.161E+03 -.261E+02 0.284E+02 -.183E+02 0.373E-02 -.330E-02 0.379E-02 -.128E+03 0.246E+03 -.299E+02 0.155E+03 -.281E+03 0.357E+02 -.272E+02 0.358E+02 -.576E+01 0.512E-03 -.137E-02 0.152E-02 -.128E+03 -.246E+03 -.299E+02 0.155E+03 0.281E+03 0.357E+02 -.272E+02 -.358E+02 -.576E+01 0.512E-03 0.137E-02 0.152E-02 0.234E+03 0.649E+02 -.130E+03 -.277E+03 -.716E+02 0.146E+03 0.425E+02 0.668E+01 -.159E+02 0.228E-02 -.114E-02 0.400E-03 0.234E+03 -.649E+02 -.130E+03 -.277E+03 0.716E+02 0.146E+03 0.425E+02 -.668E+01 -.159E+02 0.228E-02 0.114E-02 0.400E-03 -.881E+02 -.200E+03 -.853E+02 0.102E+03 0.238E+03 0.969E+02 -.139E+02 -.381E+02 -.116E+02 -.376E-05 -.138E-03 0.695E-03 -.881E+02 0.200E+03 -.853E+02 0.102E+03 -.238E+03 0.969E+02 -.139E+02 0.381E+02 -.116E+02 -.376E-05 0.138E-03 0.695E-03 -.563E+02 0.216E+03 -.595E+02 0.633E+02 -.256E+03 0.708E+02 -.703E+01 0.402E+02 -.113E+02 -.944E-03 -.465E-02 0.254E-02 -.563E+02 -.216E+03 -.595E+02 0.633E+02 0.256E+03 0.708E+02 -.703E+01 -.402E+02 -.113E+02 -.944E-03 0.465E-02 0.254E-02 0.200E+03 -.379E+02 0.114E+02 -.237E+03 0.502E+02 -.428E+01 0.372E+02 -.123E+02 -.715E+01 -.444E-03 0.114E-02 0.143E-02 0.200E+03 0.379E+02 0.114E+02 -.237E+03 -.502E+02 -.428E+01 0.372E+02 0.123E+02 -.715E+01 -.444E-03 -.114E-02 0.143E-02 0.166E+02 -.186E+02 0.610E+03 -.219E+02 0.291E+02 -.643E+03 0.527E+01 -.104E+02 0.329E+02 -.324E-03 -.673E-03 -.165E-02 0.166E+02 0.186E+02 0.610E+03 -.219E+02 -.291E+02 -.643E+03 0.527E+01 0.104E+02 0.329E+02 -.324E-03 0.673E-03 -.165E-02 -.692E+02 0.175E+02 0.654E+03 0.772E+02 -.164E+02 -.695E+03 -.800E+01 -.104E+01 0.412E+02 0.123E-02 0.893E-03 -.860E-02 -.692E+02 -.175E+02 0.654E+03 0.772E+02 0.164E+02 -.695E+03 -.800E+01 0.104E+01 0.412E+02 0.123E-02 -.893E-03 -.860E-02 0.129E+03 0.899E-12 -.169E+03 -.929E+02 -.671E-12 0.184E+03 -.363E+02 0.000E+00 -.156E+02 -.313E-02 -.607E-12 0.412E-02 -.372E+02 0.437E+02 0.629E+03 0.598E+02 -.267E+02 -.635E+03 -.226E+02 -.170E+02 0.613E+01 -.349E-03 0.663E-03 -.752E-03 -.372E+02 -.437E+02 0.629E+03 0.598E+02 0.267E+02 -.635E+03 -.226E+02 0.170E+02 0.613E+01 -.349E-03 -.663E-03 -.752E-03 -.188E+03 -.112E+03 -.223E+03 0.211E+03 0.110E+03 0.260E+03 -.224E+02 0.227E+01 -.367E+02 0.717E-03 -.474E-04 0.223E-03 -.188E+03 0.112E+03 -.223E+03 0.211E+03 -.110E+03 0.260E+03 -.224E+02 -.227E+01 -.367E+02 0.717E-03 0.474E-04 0.223E-03 -.198E+02 0.156E+03 -.306E+03 -.902E+01 -.149E+03 0.332E+03 0.288E+02 -.734E+01 -.253E+02 0.345E-02 -.224E-02 0.828E-03 -.198E+02 -.156E+03 -.306E+03 -.902E+01 0.149E+03 0.332E+03 0.288E+02 0.734E+01 -.253E+02 0.345E-02 0.224E-02 0.828E-03 0.487E+02 0.676E+02 0.539E+03 -.587E+02 -.428E+02 -.555E+03 0.997E+01 -.248E+02 0.158E+02 -.448E-04 0.805E-03 0.889E-03 0.487E+02 -.676E+02 0.539E+03 -.587E+02 0.428E+02 -.555E+03 0.997E+01 0.248E+02 0.158E+02 -.448E-04 -.805E-03 0.889E-03 0.722E+02 -.249E+03 -.644E+03 -.823E+02 0.284E+03 0.632E+03 0.101E+02 -.344E+02 0.119E+02 0.144E-02 -.250E-02 0.177E-02 0.722E+02 0.249E+03 -.644E+03 -.823E+02 -.284E+03 0.632E+03 0.101E+02 0.344E+02 0.119E+02 0.144E-02 0.250E-02 0.177E-02 0.133E+03 0.288E+03 -.749E+03 -.149E+03 -.321E+03 0.743E+03 0.162E+02 0.336E+02 0.606E+01 0.318E-02 0.394E-02 0.779E-03 0.133E+03 -.288E+03 -.749E+03 -.149E+03 0.321E+03 0.743E+03 0.162E+02 -.336E+02 0.606E+01 0.318E-02 -.394E-02 0.779E-03 -.262E+03 0.220E+02 -.654E+03 0.298E+03 -.169E+02 0.641E+03 -.362E+02 -.505E+01 0.133E+02 -.467E-02 -.103E-02 0.237E-02 -.262E+03 -.220E+02 -.654E+03 0.298E+03 0.169E+02 0.641E+03 -.362E+02 0.505E+01 0.133E+02 -.467E-02 0.103E-02 0.237E-02 0.186E+03 -.196E+03 -.721E+03 -.207E+03 0.224E+03 0.713E+03 0.209E+02 -.278E+02 0.827E+01 0.276E-02 -.484E-02 0.659E-03 0.186E+03 0.196E+03 -.721E+03 -.207E+03 -.224E+03 0.713E+03 0.209E+02 0.278E+02 0.827E+01 0.276E-02 0.484E-02 0.659E-03 0.131E+03 0.221E+03 -.660E+03 -.148E+03 -.248E+03 0.649E+03 0.169E+02 0.266E+02 0.110E+02 0.116E-03 0.117E-02 0.260E-02 0.131E+03 -.221E+03 -.660E+03 -.148E+03 0.248E+03 0.649E+03 0.169E+02 -.266E+02 0.110E+02 0.116E-03 -.117E-02 0.260E-02 -.280E+03 0.555E+02 -.749E+03 0.320E+03 -.629E+02 0.745E+03 -.401E+02 0.738E+01 0.485E+01 0.824E-04 -.731E-03 0.856E-03 -.280E+03 -.555E+02 -.749E+03 0.320E+03 0.629E+02 0.745E+03 -.401E+02 -.738E+01 0.485E+01 0.824E-04 0.731E-03 0.856E-03 0.109E+01 0.488E+02 -.125E+04 0.334E+01 -.477E+02 0.131E+04 -.443E+01 -.120E+01 -.531E+02 0.107E-02 0.187E-03 0.377E-02 0.109E+01 -.488E+02 -.125E+04 0.334E+01 0.477E+02 0.131E+04 -.443E+01 0.120E+01 -.531E+02 0.107E-02 -.187E-03 0.377E-02 0.343E+02 0.192E+02 -.125E+04 -.419E+02 -.198E+02 0.130E+04 0.758E+01 0.584E+00 -.536E+02 -.394E-03 -.121E-02 -.349E-02 0.343E+02 -.192E+02 -.125E+04 -.419E+02 0.198E+02 0.130E+04 0.758E+01 -.584E+00 -.536E+02 -.394E-03 0.121E-02 -.349E-02 -.127E+03 -.203E-11 -.591E+03 0.957E+02 0.147E-12 0.573E+03 0.314E+02 0.000E+00 0.182E+02 0.503E-03 -.706E-12 -.565E-02 0.138E+03 -.666E-12 -.260E+03 -.103E+03 -.443E-12 0.268E+03 -.355E+02 0.000E+00 -.852E+01 -.166E-02 0.157E-11 -.785E-03 -.146E+03 -.560E-12 -.571E+03 0.115E+03 -.364E-12 0.560E+03 0.305E+02 0.000E+00 0.105E+02 -.162E-02 -.960E-12 0.911E-03 -.150E+01 -.647E+02 0.901E+03 -.662E+01 0.970E+02 -.907E+03 0.815E+01 -.324E+02 0.575E+01 -.130E-02 -.340E-03 -.103E-02 -.150E+01 0.647E+02 0.901E+03 -.662E+01 -.970E+02 -.907E+03 0.815E+01 0.324E+02 0.575E+01 -.130E-02 0.340E-03 -.103E-02 0.123E+03 -.128E+03 -.569E+03 -.122E+03 0.127E+03 0.530E+03 -.106E+01 0.129E+01 0.383E+02 -.142E-02 -.198E-02 -.188E-02 0.123E+03 0.128E+03 -.569E+03 -.122E+03 -.127E+03 0.530E+03 -.106E+01 -.129E+01 0.383E+02 -.142E-02 0.198E-02 -.188E-02 0.101E+03 0.166E+03 -.544E+03 -.109E+03 -.167E+03 0.508E+03 0.790E+01 0.123E+01 0.354E+02 0.126E-02 -.141E-02 0.355E-02 0.101E+03 -.166E+03 -.544E+03 -.109E+03 0.167E+03 0.508E+03 0.790E+01 -.123E+01 0.354E+02 0.126E-02 0.141E-02 0.355E-02 0.147E+02 0.564E+01 0.863E+03 0.631E+01 0.403E+01 -.839E+03 -.210E+02 -.966E+01 -.239E+02 -.147E-02 0.385E-03 -.177E-03 0.147E+02 -.564E+01 0.863E+03 0.631E+01 -.403E+01 -.839E+03 -.210E+02 0.966E+01 -.239E+02 -.147E-02 -.385E-03 -.177E-03 0.614E+02 -.146E-11 0.275E+03 -.384E+02 -.675E-12 -.243E+03 -.229E+02 0.000E+00 -.321E+02 -.227E-03 0.104E-11 0.581E-03 -.134E+03 0.793E-12 -.947E+03 0.139E+03 -.946E-13 0.907E+03 -.430E+01 0.000E+00 0.397E+02 -.123E-01 -.800E-12 0.132E-03 0.412E+02 0.238E-12 0.877E+02 -.431E+02 -.381E-12 -.960E+02 0.179E+01 0.000E+00 0.830E+01 -.250E-03 -.895E-13 0.209E-03 0.898E+02 0.885E-14 -.920E+02 -.969E+02 -.575E-13 0.966E+02 0.709E+01 0.000E+00 -.464E+01 -.209E-03 -.841E-13 0.337E-03 0.539E+02 0.935E+01 0.149E+03 -.597E+02 -.950E+01 -.153E+03 0.580E+01 0.121E+00 0.371E+01 -.209E-03 0.917E-04 -.137E-03 0.539E+02 -.935E+01 0.149E+03 -.597E+02 0.950E+01 -.153E+03 0.580E+01 -.121E+00 0.371E+01 -.209E-03 -.917E-04 -.137E-03 -.779E+00 0.526E+02 0.305E+02 0.565E+00 -.578E+02 -.253E+02 0.199E+00 0.519E+01 -.520E+01 -.942E-04 -.862E-04 0.208E-03 -.779E+00 -.526E+02 0.305E+02 0.565E+00 0.578E+02 -.253E+02 0.199E+00 -.519E+01 -.520E+01 -.942E-04 0.862E-04 0.208E-03 -.422E+02 -.676E+01 0.731E+02 0.450E+02 0.512E+01 -.807E+02 -.276E+01 0.168E+01 0.756E+01 0.160E-03 0.585E-04 0.129E-03 -.422E+02 0.676E+01 0.731E+02 0.450E+02 -.512E+01 -.807E+02 -.276E+01 -.168E+01 0.756E+01 0.160E-03 -.585E-04 0.129E-03 0.202E+02 -.442E+02 -.185E+02 -.272E+02 0.475E+02 0.180E+02 0.706E+01 -.335E+01 0.520E+00 0.187E-03 -.643E-04 -.875E-04 0.202E+02 0.442E+02 -.185E+02 -.272E+02 -.475E+02 0.180E+02 0.706E+01 0.335E+01 0.520E+00 0.187E-03 0.643E-04 -.875E-04 -.635E+02 0.267E+02 -.674E+02 0.713E+02 -.256E+02 0.693E+02 -.776E+01 -.106E+01 -.188E+01 0.382E-03 -.339E-03 0.422E-04 -.635E+02 -.267E+02 -.674E+02 0.713E+02 0.256E+02 0.693E+02 -.776E+01 0.106E+01 -.188E+01 0.382E-03 0.339E-03 0.422E-04 -.492E+01 0.509E+02 0.530E+02 0.427E+01 -.547E+02 -.603E+02 0.699E+00 0.377E+01 0.732E+01 0.755E-04 -.404E-03 -.158E-03 -.492E+01 -.509E+02 0.530E+02 0.427E+01 0.547E+02 -.603E+02 0.699E+00 -.377E+01 0.732E+01 0.755E-04 0.404E-03 -.158E-03 0.881E+01 0.885E+02 0.978E+02 -.889E+01 -.964E+02 -.991E+02 0.101E+00 0.786E+01 0.134E+01 -.488E-04 -.792E-04 0.136E-03 0.881E+01 -.885E+02 0.978E+02 -.889E+01 0.964E+02 -.991E+02 0.101E+00 -.786E+01 0.134E+01 -.488E-04 0.792E-04 0.136E-03 -.149E+02 0.276E+01 0.141E+02 0.184E+02 -.159E+01 -.811E+01 -.346E+01 -.121E+01 -.595E+01 -.903E-05 0.673E-04 0.191E-03 -.149E+02 -.276E+01 0.141E+02 0.184E+02 0.159E+01 -.811E+01 -.346E+01 0.121E+01 -.595E+01 -.903E-05 -.673E-04 0.191E-03 -.357E+02 -.416E-12 -.218E+03 0.366E+02 0.165E-13 0.227E+03 -.850E+00 0.000E+00 -.851E+01 -.879E-04 -.921E-13 0.312E-03 -.937E+02 -.391E-12 -.550E+02 0.101E+03 0.203E-13 0.514E+02 -.776E+01 0.000E+00 0.359E+01 -.280E-03 -.131E-12 0.338E-04 0.437E+02 -.372E-13 0.530E+02 -.465E+02 -.866E-13 -.606E+02 0.273E+01 0.000E+00 0.763E+01 -.263E-03 0.200E-12 -.285E-03 -.397E+02 0.152E-12 -.179E+03 0.406E+02 -.366E-13 0.186E+03 -.912E+00 0.000E+00 -.694E+01 -.382E-03 -.138E-12 -.628E-04 0.933E+02 -.450E-12 -.115E+03 -.100E+03 -.537E-13 0.121E+03 0.666E+01 0.000E+00 -.523E+01 -.287E-03 0.137E-12 -.722E-04 -.105E+03 0.104E-12 -.538E+02 0.113E+03 -.785E-13 0.502E+02 -.766E+01 0.000E+00 0.367E+01 0.598E-04 -.161E-12 -.169E-03 -.505E+02 0.220E+02 0.966E+02 0.556E+02 -.244E+02 -.928E+02 -.507E+01 0.235E+01 -.380E+01 0.651E-04 -.114E-03 -.760E-05 -.505E+02 -.220E+02 0.966E+02 0.556E+02 0.244E+02 -.928E+02 -.507E+01 -.235E+01 -.380E+01 0.651E-04 0.114E-03 -.760E-05 0.200E+02 0.491E+02 0.193E+03 -.221E+02 -.553E+02 -.197E+03 0.210E+01 0.611E+01 0.398E+01 -.118E-03 -.328E-04 -.164E-03 0.200E+02 -.491E+02 0.193E+03 -.221E+02 0.553E+02 -.197E+03 0.210E+01 -.611E+01 0.398E+01 -.118E-03 0.328E-04 -.164E-03 0.632E+02 -.194E+02 -.165E+03 -.699E+02 0.176E+02 0.169E+03 0.671E+01 0.182E+01 -.434E+01 0.673E-04 -.348E-03 -.213E-03 0.632E+02 0.194E+02 -.165E+03 -.699E+02 -.176E+02 0.169E+03 0.671E+01 -.182E+01 -.434E+01 0.673E-04 0.348E-03 -.213E-03 -.934E+01 -.465E+02 -.163E+03 0.151E+02 0.499E+02 0.166E+03 -.573E+01 -.342E+01 -.390E+01 -.410E-03 -.378E-03 -.228E-03 -.934E+01 0.465E+02 -.163E+03 0.151E+02 -.499E+02 0.166E+03 -.573E+01 0.342E+01 -.390E+01 -.410E-03 0.378E-03 -.228E-03 0.437E+02 0.152E+02 -.190E+03 -.482E+02 -.125E+02 0.197E+03 0.447E+01 -.269E+01 -.631E+01 0.303E-04 -.285E-03 0.514E-03 0.437E+02 -.152E+02 -.190E+03 -.482E+02 0.125E+02 0.197E+03 0.447E+01 0.269E+01 -.631E+01 0.303E-04 0.285E-03 0.514E-03 -.117E+02 0.501E+02 -.133E+03 0.173E+02 -.532E+02 0.135E+03 -.560E+01 0.318E+01 -.214E+01 0.218E-03 -.259E-03 0.556E-03 -.117E+02 -.501E+02 -.133E+03 0.173E+02 0.532E+02 0.135E+03 -.560E+01 -.318E+01 -.214E+01 0.218E-03 0.259E-03 0.556E-03 0.178E+02 0.694E+02 0.167E+03 -.191E+02 -.769E+02 -.169E+03 0.128E+01 0.755E+01 0.169E+01 -.742E-04 0.206E-03 -.297E-04 0.178E+02 -.694E+02 0.167E+03 -.191E+02 0.769E+02 -.169E+03 0.128E+01 -.755E+01 0.169E+01 -.742E-04 -.206E-03 -.297E-04 0.458E+02 -.370E+02 0.197E+03 -.502E+02 0.419E+02 -.202E+03 0.441E+01 -.489E+01 0.434E+01 0.354E-04 -.180E-03 -.188E-04 0.458E+02 0.370E+02 0.197E+03 -.502E+02 -.419E+02 -.202E+03 0.441E+01 0.489E+01 0.434E+01 0.354E-04 0.180E-03 -.188E-04 -.171E+02 -.434E-12 0.146E+03 0.198E+02 -.117E-12 -.153E+03 -.278E+01 0.000E+00 0.679E+01 -.567E-04 0.111E-12 0.134E-03 0.645E+02 -.139E-11 -.206E+03 -.720E+02 -.142E-13 0.210E+03 0.754E+01 0.000E+00 -.390E+01 -.230E-03 -.164E-12 0.136E-06 0.848E+02 0.106E-13 0.522E+02 -.931E+02 -.138E-12 -.527E+02 0.822E+01 0.000E+00 0.564E+00 0.337E-03 0.823E-13 0.539E-04 -.809E+02 -.223E-12 -.210E+03 0.873E+02 -.144E-13 0.215E+03 -.636E+01 0.000E+00 -.567E+01 0.265E-03 -.844E-13 0.665E-03 ----------------------------------------------------------------------------------------------- 0.667E+02 0.663E-12 0.130E+03 -.341E-12 0.143E-12 0.443E-11 -.668E+02 0.000E+00 -.130E+03 0.129E-01 0.421E-11 0.278E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.95200 8.02780 1.54571 0.000798 0.000000 -0.003307 4.45517 8.02780 4.07745 0.004875 0.000000 -0.007627 5.58763 13.20236 4.56303 0.000014 -0.008105 0.008286 5.58763 2.85324 4.56303 0.000014 0.008105 0.008286 0.02117 0.00000 4.20744 0.003830 0.000000 -0.007664 3.41266 0.00000 1.34438 0.002975 0.000000 0.000405 2.87141 4.95008 2.17790 0.007980 0.002999 0.002247 2.87141 11.10552 2.17790 0.007980 -0.002999 0.002247 8.87724 12.17610 3.26216 0.001528 -0.001751 0.003495 8.87724 3.87950 3.26216 0.001528 0.001751 0.003495 1.39782 12.19476 7.97828 0.001814 -0.005205 0.005664 1.39782 3.86084 7.97828 0.001814 0.005205 0.005664 8.39335 0.00000 8.23415 0.006182 0.000000 -0.003994 3.46148 8.02780 7.97461 -0.011273 0.000000 -0.005184 6.16841 11.79697 8.21077 -0.008082 -0.008965 0.005696 6.16841 4.25863 8.21077 -0.008082 0.008965 0.005696 8.53338 13.35103 6.15879 0.006791 0.007310 -0.013195 8.53338 2.70457 6.15879 0.006791 -0.007310 -0.013195 3.78779 10.75277 5.93987 -0.002709 0.003793 -0.005158 3.78779 5.30283 5.93987 -0.002709 -0.003793 -0.005158 8.52531 13.28383 9.90373 -0.010715 -0.007462 0.017485 8.52531 2.77177 9.90373 -0.010715 0.007462 0.017485 3.56837 10.76206 9.81413 0.006080 0.024887 -0.011439 3.56837 5.29354 9.81413 0.006080 -0.024887 -0.011439 1.38044 8.02780 2.77548 -0.000769 0.000000 0.000166 7.55375 8.02780 4.89776 -0.001996 0.000000 0.000927 2.76544 14.11968 3.69298 0.003175 0.000068 0.002919 2.76544 1.93592 3.69298 0.003175 -0.000068 0.002919 6.45423 0.00000 1.99706 -0.014204 0.000000 0.015381 0.41134 0.00000 1.02750 -0.003071 0.000000 -0.002108 5.69298 5.71274 1.17104 -0.001007 -0.008912 0.011593 5.69298 10.34286 1.17104 -0.001007 0.008912 0.011593 4.75887 11.65421 6.59695 0.006454 -0.005213 0.005600 4.75887 4.40139 6.59695 0.006454 0.005213 0.005600 9.49955 12.27967 6.44535 -0.020130 0.017072 0.005485 9.49955 3.77593 6.44535 -0.020130 -0.017072 0.005485 7.19261 13.04949 6.66273 0.008235 -0.010609 0.007623 7.19261 3.00611 6.66273 0.008235 0.010609 0.007623 9.03246 14.67976 6.61241 -0.002721 -0.002655 0.010649 9.03246 1.37584 6.61241 -0.002721 0.002655 0.010649 3.95353 9.35594 6.39738 0.005307 -0.000382 0.013267 3.95353 6.69966 6.39738 0.005307 0.000382 0.013267 2.38279 11.23388 6.19235 0.012006 -0.000462 -0.009198 2.38279 4.82172 6.19235 0.012006 0.000462 -0.009198 8.42277 13.47902 4.63152 -0.002647 -0.008787 -0.014000 8.42277 2.57658 4.63152 -0.002647 0.008787 -0.014000 4.03759 10.78014 4.46060 -0.009320 0.016416 0.001596 4.03759 5.27546 4.46060 -0.009320 -0.016416 0.001596 1.48465 8.02780 7.12401 0.010139 0.000000 0.004381 7.80797 10.48735 3.19204 -0.022237 0.000885 0.008015 7.80797 5.56825 3.19204 -0.022237 -0.000885 0.008015 2.08886 14.03470 7.10866 -0.002762 -0.009765 -0.004107 2.08886 2.02090 7.10866 -0.002762 0.009765 -0.004107 7.31371 10.12319 7.50890 0.019176 0.011285 -0.007348 7.31371 5.93241 7.50890 0.019176 -0.011285 -0.007348 0.80778 10.99445 4.00884 0.000996 0.003503 0.010978 0.80778 5.06115 4.00884 0.000996 -0.003503 0.010978 2.97544 11.99263 9.15722 0.012860 -0.003499 0.003661 2.97544 4.06297 9.15722 0.012860 0.003499 0.003661 7.74952 12.06987 9.43560 0.010772 0.001550 -0.016464 7.74952 3.98573 9.43560 0.010772 -0.001550 -0.016464 0.24723 13.24606 9.21057 -0.010431 -0.011776 -0.007156 0.24723 2.80954 9.21057 -0.010431 0.011776 -0.007156 7.77586 14.50849 9.38138 -0.014580 0.001289 -0.012791 7.77586 1.54711 9.38138 -0.014580 -0.001289 -0.012791 2.85527 9.56734 9.14992 -0.007574 -0.004445 -0.000453 2.85527 6.48826 9.14992 -0.007574 0.004445 -0.000453 5.00522 10.71024 9.42297 -0.010249 -0.004891 -0.001128 5.00522 5.34536 9.42297 -0.010249 0.004891 -0.001128 8.64432 13.32692 11.33796 0.008770 0.001842 0.009077 8.64432 2.72868 11.33796 0.008770 -0.001842 0.009077 3.36462 10.74556 11.23576 -0.001072 -0.013344 0.014508 3.36462 5.31004 11.23576 -0.001072 0.013344 0.014508 5.35498 8.02780 8.69238 0.012282 0.000000 -0.016978 6.51161 0.00000 7.33195 0.018900 0.000000 0.006270 0.74350 0.00000 8.82486 0.000462 0.000000 -0.004269 0.58837 2.95860 2.00786 0.002344 -0.006860 -0.001619 0.58837 13.09700 2.00786 0.002344 0.006860 -0.001619 5.28659 13.62632 8.71930 -0.004333 0.005865 -0.004333 5.28659 2.42928 8.71930 -0.004333 -0.005865 -0.004333 0.42678 10.39109 8.63019 0.003520 0.003373 0.002283 0.42678 5.66451 8.63019 0.003520 -0.003373 0.002283 7.28884 3.11624 2.06938 -0.014952 -0.002023 -0.005168 7.28884 12.93936 2.06938 -0.014952 0.002023 -0.005168 5.33624 0.00000 4.81942 0.006972 0.000000 -0.007053 0.93300 0.00000 11.40601 -0.004521 0.000000 -0.013151 1.25696 8.02780 6.18205 -0.018897 0.000000 0.022832 0.65645 8.02780 7.63285 0.000370 0.000000 -0.018852 6.95434 10.45284 2.65221 0.021095 -0.009421 -0.002272 6.95434 5.60276 2.65221 0.021095 0.009421 -0.002272 7.76482 9.77354 3.89005 0.008640 0.004002 -0.018203 7.76482 6.28206 3.89005 0.008640 -0.004002 -0.018203 2.39202 13.84340 6.19899 -0.000301 0.001752 0.000981 2.39202 2.21220 6.19899 -0.000301 -0.001752 0.000981 1.19714 14.45275 7.00703 0.007493 0.001633 0.000464 1.19714 1.60285 7.00703 0.007493 -0.001633 0.000464 8.27100 10.24182 7.71235 -0.014667 -0.000490 -0.001286 8.27100 5.81378 7.71235 -0.014667 0.000490 -0.001286 7.25424 9.68341 6.64007 0.016185 0.004304 0.012594 7.25424 6.37219 6.64007 0.016185 -0.004304 0.012594 0.80131 10.02153 3.85275 0.007497 0.011205 0.011971 0.80131 6.03407 3.85275 0.007497 -0.011205 0.011971 1.31996 11.14778 4.87129 -0.009149 -0.013301 -0.019631 1.31996 4.90782 4.87129 -0.009149 0.013301 -0.019631 5.47246 8.02780 9.65594 -0.002749 0.000000 0.021899 6.24029 8.02780 8.29936 0.009090 0.000000 -0.016767 6.16523 0.00000 6.41468 -0.009200 0.000000 0.014434 0.89167 0.00000 9.82371 -0.016527 0.000000 -0.030622 5.73581 0.00000 7.91701 0.003441 0.000000 -0.012540 1.61908 0.00000 8.41140 0.003687 0.000000 0.018679 1.34699 2.59943 2.57747 -0.006630 0.001392 -0.005235 1.34699 13.45617 2.57747 -0.006630 -0.001392 -0.005235 0.31596 2.14670 1.49652 -0.000007 0.002495 -0.001203 0.31596 13.90890 1.49652 -0.000007 -0.002495 -0.001203 4.50074 13.41820 9.26825 -0.004576 -0.016971 -0.001573 4.50074 2.63740 9.26825 -0.004576 0.016971 -0.001573 6.00488 14.06200 9.24935 0.008025 0.000578 0.002420 6.00488 1.99360 9.24935 0.008025 -0.000578 0.002420 9.51102 10.70608 9.40300 -0.001887 -0.002312 -0.000302 9.51102 5.34952 9.40300 -0.001887 0.002312 -0.000302 1.26516 9.92594 8.97059 0.002712 0.003657 -0.002760 1.26516 6.12966 8.97059 0.002712 -0.003657 -0.002760 7.11150 2.16963 1.84010 0.005302 0.004768 0.006268 7.11150 13.88597 1.84010 0.005302 -0.004768 0.006268 6.72740 3.71160 1.51576 0.001828 0.001963 -0.001177 6.72740 12.34400 1.51576 0.001828 -0.001963 -0.001177 5.69012 0.00000 3.88492 -0.001705 0.000000 -0.003889 0.08331 0.00000 11.87749 -0.013453 0.000000 -0.006583 4.36265 0.00000 4.73091 -0.007601 0.000000 0.000522 1.63982 0.00000 12.06718 -0.005755 0.000000 0.019433 ----------------------------------------------------------------------------------- total drift: -0.028143 0.000000 0.024411 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4765558250 eV energy without entropy= -680.4765558250 energy(sigma->0) = -680.47655582 d Force = 0.5122099E-03[ 0.345E-03, 0.680E-03] d Energy = 0.5496752E-03-0.375E-04 d Force = 0.3341344E+01[ 0.334E+01, 0.334E+01] d Ewald = 0.3341342E+01 0.194E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000550 1 .order -0.000512 -0.000680 -0.000345 (g-gl).g = 0.254E-02 g.g = 0.271E-02 gl.gl = 0.495E-02 g(Force) = 0.271E-02 g(Stress)= 0.000E+00 ortho = 0.275E-03 gamma = 0.51318 trial = 0.23835 opt step = 0.48343 (harmonic = 0.48343) maximal distance =0.00358550 next E = -680.476696 (d E = -0.00069) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1571115E-03 (-0.1663928E-01) number of electron 559.9999999 magnetization augmentation part 34.9593418 magnetization free energy = -0.670948100008E+03 energy without entropy= -0.670948100008E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3251873E-03 (-0.3749513E-03) number of electron 559.9999999 magnetization augmentation part 34.9593716 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9912 0.9912 free energy = -0.670948425196E+03 energy without entropy= -0.670948425196E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2058179E-04 (-0.8726505E-05) number of electron 559.9999999 magnetization augmentation part 34.9592954 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5142 0.9823 2.0462 free energy = -0.670948404614E+03 energy without entropy= -0.670948404614E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1766777E-05 (-0.8065364E-05) number of electron 559.9999999 magnetization augmentation part 34.9592954 magnetization free energy = -0.670948406381E+03 energy without entropy= -0.670948406381E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0886 2 -39.8051 3 -39.5951 4 -39.5951 5 -39.9248 6 -40.5855 7 -40.4954 8 -40.4954 9 -44.2084 10 -44.2084 11 -42.4038 12 -42.4038 13 -42.3442 14 -42.3705 15 -42.3227 16 -42.3227 17 -99.0910 18 -99.0910 19 -98.7361 20 -98.7361 21 -97.1063 22 -97.1063 23 -97.2163 24 -97.2163 25 -98.1641 26 -98.3635 27 -98.1925 28 -98.1925 29 -98.1009 30 -97.5073 31 -98.1235 32 -98.1235 33 -78.2809 34 -78.2809 35 -78.5428 36 -78.5428 37 -78.5366 38 -78.5366 39 -78.7032 40 -78.7032 41 -78.2823 42 -78.2823 43 -78.4187 44 -78.4187 45 -78.9825 46 -78.9825 47 -78.2558 48 -78.2558 49 -79.3919 50 -80.2983 51 -80.2983 52 -78.9219 53 -78.9219 54 -79.0155 55 -79.0155 56 -79.9791 57 -79.9791 58 -77.0243 59 -77.0243 60 -76.8853 61 -76.8853 62 -76.8351 63 -76.8351 64 -76.9966 65 -76.9966 66 -77.2026 67 -77.2026 68 -76.9266 69 -76.9266 70 -76.1842 71 -76.1842 72 -76.2907 73 -76.2907 74 -78.5359 75 -78.6503 76 -77.9670 77 -80.2096 78 -80.2096 79 -78.1514 80 -78.1514 81 -78.5418 82 -78.5418 83 -80.3699 84 -80.3699 85 -79.5916 86 -77.9345 87 -43.4482 88 -43.2225 89 -43.3034 90 -43.3034 91 -43.5226 92 -43.5226 93 -42.7847 94 -42.7847 95 -42.4261 96 -42.4261 97 -42.4083 98 -42.4083 99 -42.8995 100 -42.8995 101 -43.6265 102 -43.6265 103 -42.6220 104 -42.6220 105 -42.3538 106 -42.4926 107 -42.3628 108 -40.8323 109 -42.5885 110 -42.2602 111 -43.2156 112 -43.2156 113 -43.4001 114 -43.4001 115 -41.7380 116 -41.7380 117 -41.4556 118 -41.4556 119 -42.1651 120 -42.1651 121 -41.3600 122 -41.3600 123 -43.6904 124 -43.6904 125 -43.7895 126 -43.7895 127 -42.9302 128 -41.7281 129 -43.4602 130 -42.0111 E-fermi : -2.6598 XC(G=0): -3.8758 alpha+bet : -3.0568 Fermi energy: -2.6597768371 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7891 2.00000 2 -33.3005 2.00000 3 -33.2175 2.00000 4 -33.2174 2.00000 5 -32.6408 2.00000 6 -32.5325 2.00000 7 -32.3376 2.00000 8 -32.3371 2.00000 9 -27.5202 2.00000 10 -27.5132 2.00000 11 -27.0980 2.00000 12 -27.0900 2.00000 13 -25.5759 2.00000 14 -25.5696 2.00000 15 -25.4559 2.00000 16 -25.4503 2.00000 17 -24.9989 2.00000 18 -24.9970 2.00000 19 -24.7860 2.00000 20 -24.7829 2.00000 21 -24.7540 2.00000 22 -24.7521 2.00000 23 -24.4912 2.00000 24 -24.4895 2.00000 25 -24.2650 2.00000 26 -24.1054 2.00000 27 -23.7477 2.00000 28 -23.7173 2.00000 29 -23.6895 2.00000 30 -23.6737 2.00000 31 -23.4091 2.00000 32 -23.3620 2.00000 33 -23.3517 2.00000 34 -23.3197 2.00000 35 -23.3144 2.00000 36 -23.2624 2.00000 37 -23.2061 2.00000 38 -23.1907 2.00000 39 -23.1018 2.00000 40 -23.0947 2.00000 41 -23.0253 2.00000 42 -22.9671 2.00000 43 -22.9017 2.00000 44 -22.8852 2.00000 45 -22.8351 2.00000 46 -22.7673 2.00000 47 -22.7655 2.00000 48 -22.7467 2.00000 49 -22.7464 2.00000 50 -22.3908 2.00000 51 -21.4958 2.00000 52 -21.4848 2.00000 53 -21.4175 2.00000 54 -21.4141 2.00000 55 -21.3760 2.00000 56 -21.3556 2.00000 57 -21.3291 2.00000 58 -21.3116 2.00000 59 -21.2733 2.00000 60 -21.2608 2.00000 61 -21.2417 2.00000 62 -21.2295 2.00000 63 -17.9926 2.00000 64 -17.8947 2.00000 65 -17.8257 2.00000 66 -17.7747 2.00000 67 -17.7579 2.00000 68 -17.6716 2.00000 69 -17.6534 2.00000 70 -17.3060 2.00000 71 -17.2297 2.00000 72 -17.1778 2.00000 73 -17.1375 2.00000 74 -16.8284 2.00000 75 -16.7824 2.00000 76 -16.7606 2.00000 77 -16.7343 2.00000 78 -16.7192 2.00000 79 -16.7109 2.00000 80 -16.6468 2.00000 81 -16.6452 2.00000 82 -16.5390 2.00000 83 -16.1680 2.00000 84 -16.1569 2.00000 85 -16.0690 2.00000 86 -16.0671 2.00000 87 -16.0332 2.00000 88 -16.0143 2.00000 89 -15.8994 2.00000 90 -15.8818 2.00000 91 -15.8603 2.00000 92 -15.8522 2.00000 93 -15.8407 2.00000 94 -15.8356 2.00000 95 -13.4853 2.00000 96 -13.3294 2.00000 97 -13.1971 2.00000 98 -13.1166 2.00000 99 -13.0005 2.00000 100 -12.8258 2.00000 101 -12.6428 2.00000 102 -12.5452 2.00000 103 -12.4034 2.00000 104 -12.3543 2.00000 105 -12.2309 2.00000 106 -12.2159 2.00000 107 -12.1922 2.00000 108 -12.0525 2.00000 109 -11.8436 2.00000 110 -11.8328 2.00000 111 -11.7374 2.00000 112 -11.6736 2.00000 113 -11.6611 2.00000 114 -11.6067 2.00000 115 -11.5437 2.00000 116 -11.3507 2.00000 117 -11.3240 2.00000 118 -11.1647 2.00000 119 -11.0974 2.00000 120 -11.0303 2.00000 121 -10.9679 2.00000 122 -10.9564 2.00000 123 -10.8947 2.00000 124 -10.8471 2.00000 125 -10.7661 2.00000 126 -10.7566 2.00000 127 -10.7033 2.00000 128 -10.6616 2.00000 129 -10.5923 2.00000 130 -10.5852 2.00000 131 -10.5003 2.00000 132 -10.4150 2.00000 133 -10.4096 2.00000 134 -10.2099 2.00000 135 -10.1658 2.00000 136 -10.1007 2.00000 137 -10.0858 2.00000 138 -10.0482 2.00000 139 -9.9558 2.00000 140 -9.9289 2.00000 141 -9.6981 2.00000 142 -9.6592 2.00000 143 -9.5430 2.00000 144 -9.4164 2.00000 145 -9.3700 2.00000 146 -9.3699 2.00000 147 -9.3432 2.00000 148 -9.2787 2.00000 149 -9.2433 2.00000 150 -8.9948 2.00000 151 -8.9705 2.00000 152 -8.9081 2.00000 153 -8.8933 2.00000 154 -8.6936 2.00000 155 -8.3969 2.00000 156 -8.3658 2.00000 157 -8.3436 2.00000 158 -8.3152 2.00000 159 -8.2217 2.00000 160 -8.1681 2.00000 161 -8.0504 2.00000 162 -8.0062 2.00000 163 -7.9662 2.00000 164 -7.9000 2.00000 165 -7.8932 2.00000 166 -7.8417 2.00000 167 -7.8073 2.00000 168 -7.7742 2.00000 169 -7.7456 2.00000 170 -7.6654 2.00000 171 -7.6651 2.00000 172 -7.5843 2.00000 173 -7.5092 2.00000 174 -7.4552 2.00000 175 -7.4472 2.00000 176 -7.3381 2.00000 177 -7.3333 2.00000 178 -7.2924 2.00000 179 -7.2916 2.00000 180 -7.2416 2.00000 181 -7.2293 2.00000 182 -7.1992 2.00000 183 -7.1809 2.00000 184 -7.1101 2.00000 185 -7.0733 2.00000 186 -7.0670 2.00000 187 -7.0049 2.00000 188 -6.9853 2.00000 189 -6.9302 2.00000 190 -6.9072 2.00000 191 -6.9038 2.00000 192 -6.8350 2.00000 193 -6.7639 2.00000 194 -6.7094 2.00000 195 -6.7066 2.00000 196 -6.6483 2.00000 197 -6.6132 2.00000 198 -6.5390 2.00000 199 -6.4497 2.00000 200 -6.4349 2.00000 201 -6.4180 2.00000 202 -6.3386 2.00000 203 -6.2413 2.00000 204 -6.2227 2.00000 205 -6.1991 2.00000 206 -6.1252 2.00000 207 -6.1184 2.00000 208 -6.0889 2.00000 209 -6.0773 2.00000 210 -6.0649 2.00000 211 -6.0505 2.00000 212 -6.0215 2.00000 213 -6.0156 2.00000 214 -6.0116 2.00000 215 -6.0071 2.00000 216 -5.9710 2.00000 217 -5.9446 2.00000 218 -5.9380 2.00000 219 -5.9120 2.00000 220 -5.8854 2.00000 221 -5.8819 2.00000 222 -5.8803 2.00000 223 -5.8231 2.00000 224 -5.8072 2.00000 225 -5.7813 2.00000 226 -5.7777 2.00000 227 -5.7552 2.00000 228 -5.7363 2.00000 229 -5.6967 2.00000 230 -5.6852 2.00000 231 -5.6578 2.00000 232 -5.6379 2.00000 233 -5.6319 2.00000 234 -5.5443 2.00000 235 -5.5199 2.00000 236 -5.4675 2.00000 237 -5.4130 2.00000 238 -5.3236 2.00000 239 -5.2942 2.00000 240 -5.2624 2.00000 241 -5.2163 2.00000 242 -5.1900 2.00000 243 -5.1638 2.00000 244 -5.1483 2.00000 245 -5.1377 2.00000 246 -5.1032 2.00000 247 -5.0964 2.00000 248 -5.0865 2.00000 249 -5.0629 2.00000 250 -5.0450 2.00000 251 -5.0262 2.00000 252 -5.0154 2.00000 253 -4.9970 2.00000 254 -4.9924 2.00000 255 -4.9767 2.00000 256 -4.9265 2.00000 257 -4.8787 2.00000 258 -4.8271 2.00000 259 -4.8129 2.00000 260 -4.7907 2.00000 261 -4.7886 2.00000 262 -4.7404 2.00000 263 -4.7333 2.00000 264 -4.7038 2.00000 265 -4.6813 2.00000 266 -4.5772 2.00000 267 -4.4560 2.00000 268 -4.3364 2.00000 269 -3.9010 2.00000 270 -3.7300 2.00000 271 -3.6073 2.00000 272 -3.4679 2.00000 273 -3.1491 2.00000 274 -3.0934 2.00000 275 -3.0902 2.00000 276 -3.0633 2.00000 277 -3.0274 2.00000 278 -2.9464 2.00000 279 -2.9209 2.00000 280 -2.9021 2.00000 281 -0.5627 0.00000 282 0.2196 0.00000 283 0.2563 0.00000 284 0.6956 0.00000 285 1.1209 0.00000 286 1.1788 0.00000 287 1.1982 0.00000 288 1.3634 0.00000 289 1.4610 0.00000 290 1.5453 0.00000 291 1.7283 0.00000 292 1.7561 0.00000 293 1.8145 0.00000 294 1.8531 0.00000 295 1.9793 0.00000 296 2.0431 0.00000 297 2.0858 0.00000 298 2.1816 0.00000 299 2.2344 0.00000 300 2.2579 0.00000 301 2.3516 0.00000 302 2.3814 0.00000 303 2.4367 0.00000 304 2.4687 0.00000 305 2.5752 0.00000 306 2.6354 0.00000 307 2.6935 0.00000 308 2.7783 0.00000 309 2.7899 0.00000 310 2.8004 0.00000 311 2.8535 0.00000 312 2.8698 0.00000 313 2.9029 0.00000 314 2.9650 0.00000 315 3.0508 0.00000 316 3.0540 0.00000 317 3.1383 0.00000 318 3.1648 0.00000 319 3.1793 0.00000 320 3.1938 0.00000 321 3.2863 0.00000 322 3.2889 0.00000 323 3.3347 0.00000 324 3.3779 0.00000 325 3.4185 0.00000 326 3.4265 0.00000 327 3.4996 0.00000 328 3.5050 0.00000 329 3.5510 0.00000 330 3.5518 0.00000 331 3.6152 0.00000 332 3.6688 0.00000 333 3.6712 0.00000 334 3.7213 0.00000 335 3.7247 0.00000 336 3.7541 0.00000 337 3.7874 0.00000 338 3.8250 0.00000 339 3.8739 0.00000 340 3.8889 0.00000 341 3.9342 0.00000 342 3.9349 0.00000 343 3.9849 0.00000 344 4.0132 0.00000 345 4.0230 0.00000 346 4.0449 0.00000 347 4.0539 0.00000 348 4.0839 0.00000 349 4.1176 0.00000 350 4.1341 0.00000 351 4.1751 0.00000 352 4.1773 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7891 2.00000 2 -33.3005 2.00000 3 -33.2175 2.00000 4 -33.2174 2.00000 5 -32.6408 2.00000 6 -32.5325 2.00000 7 -32.3376 2.00000 8 -32.3371 2.00000 9 -27.5201 2.00000 10 -27.5131 2.00000 11 -27.0981 2.00000 12 -27.0901 2.00000 13 -25.5752 2.00000 14 -25.5689 2.00000 15 -25.4566 2.00000 16 -25.4510 2.00000 17 -24.9990 2.00000 18 -24.9971 2.00000 19 -24.7860 2.00000 20 -24.7829 2.00000 21 -24.7541 2.00000 22 -24.7522 2.00000 23 -24.4908 2.00000 24 -24.4891 2.00000 25 -24.2650 2.00000 26 -24.1054 2.00000 27 -23.7471 2.00000 28 -23.7167 2.00000 29 -23.6919 2.00000 30 -23.6756 2.00000 31 -23.4084 2.00000 32 -23.3610 2.00000 33 -23.3493 2.00000 34 -23.3204 2.00000 35 -23.3136 2.00000 36 -23.2620 2.00000 37 -23.2062 2.00000 38 -23.1909 2.00000 39 -23.0994 2.00000 40 -23.0934 2.00000 41 -23.0253 2.00000 42 -22.9682 2.00000 43 -22.9041 2.00000 44 -22.8868 2.00000 45 -22.8349 2.00000 46 -22.7671 2.00000 47 -22.7653 2.00000 48 -22.7473 2.00000 49 -22.7467 2.00000 50 -22.3907 2.00000 51 -21.4929 2.00000 52 -21.4821 2.00000 53 -21.4081 2.00000 54 -21.4074 2.00000 55 -21.3762 2.00000 56 -21.3529 2.00000 57 -21.3395 2.00000 58 -21.3217 2.00000 59 -21.2750 2.00000 60 -21.2629 2.00000 61 -21.2417 2.00000 62 -21.2295 2.00000 63 -17.9959 2.00000 64 -17.8946 2.00000 65 -17.8258 2.00000 66 -17.7683 2.00000 67 -17.7584 2.00000 68 -17.6823 2.00000 69 -17.6597 2.00000 70 -17.3056 2.00000 71 -17.2294 2.00000 72 -17.1469 2.00000 73 -17.1355 2.00000 74 -16.8283 2.00000 75 -16.7821 2.00000 76 -16.7605 2.00000 77 -16.7335 2.00000 78 -16.7194 2.00000 79 -16.7126 2.00000 80 -16.6457 2.00000 81 -16.6446 2.00000 82 -16.5596 2.00000 83 -16.1670 2.00000 84 -16.1576 2.00000 85 -16.0705 2.00000 86 -16.0674 2.00000 87 -16.0338 2.00000 88 -16.0142 2.00000 89 -15.8986 2.00000 90 -15.8822 2.00000 91 -15.8602 2.00000 92 -15.8503 2.00000 93 -15.8415 2.00000 94 -15.8357 2.00000 95 -13.4366 2.00000 96 -13.2781 2.00000 97 -13.1892 2.00000 98 -13.1224 2.00000 99 -13.0588 2.00000 100 -12.9080 2.00000 101 -12.6393 2.00000 102 -12.5449 2.00000 103 -12.4002 2.00000 104 -12.3522 2.00000 105 -12.2331 2.00000 106 -12.2156 2.00000 107 -12.1923 2.00000 108 -12.0498 2.00000 109 -11.8697 2.00000 110 -11.8645 2.00000 111 -11.7559 2.00000 112 -11.6629 2.00000 113 -11.6260 2.00000 114 -11.5337 2.00000 115 -11.5279 2.00000 116 -11.3424 2.00000 117 -11.3303 2.00000 118 -11.1913 2.00000 119 -11.1086 2.00000 120 -11.0702 2.00000 121 -10.9384 2.00000 122 -10.9053 2.00000 123 -10.8987 2.00000 124 -10.8521 2.00000 125 -10.8022 2.00000 126 -10.7994 2.00000 127 -10.7442 2.00000 128 -10.6600 2.00000 129 -10.5788 2.00000 130 -10.5735 2.00000 131 -10.4492 2.00000 132 -10.4267 2.00000 133 -10.3837 2.00000 134 -10.1743 2.00000 135 -10.1628 2.00000 136 -10.0955 2.00000 137 -10.0893 2.00000 138 -10.0510 2.00000 139 -9.9685 2.00000 140 -9.9244 2.00000 141 -9.7168 2.00000 142 -9.6813 2.00000 143 -9.5530 2.00000 144 -9.4190 2.00000 145 -9.4104 2.00000 146 -9.3483 2.00000 147 -9.3170 2.00000 148 -9.2736 2.00000 149 -9.1346 2.00000 150 -9.0409 2.00000 151 -8.9779 2.00000 152 -8.9528 2.00000 153 -8.8891 2.00000 154 -8.6691 2.00000 155 -8.4478 2.00000 156 -8.4025 2.00000 157 -8.3665 2.00000 158 -8.3007 2.00000 159 -8.2158 2.00000 160 -8.1648 2.00000 161 -7.9902 2.00000 162 -7.9847 2.00000 163 -7.9594 2.00000 164 -7.9542 2.00000 165 -7.9177 2.00000 166 -7.8440 2.00000 167 -7.7730 2.00000 168 -7.7664 2.00000 169 -7.7371 2.00000 170 -7.6476 2.00000 171 -7.6394 2.00000 172 -7.5722 2.00000 173 -7.4997 2.00000 174 -7.4892 2.00000 175 -7.4761 2.00000 176 -7.4151 2.00000 177 -7.3978 2.00000 178 -7.2884 2.00000 179 -7.2376 2.00000 180 -7.2169 2.00000 181 -7.1758 2.00000 182 -7.1584 2.00000 183 -7.1235 2.00000 184 -7.0820 2.00000 185 -7.0636 2.00000 186 -7.0522 2.00000 187 -7.0278 2.00000 188 -6.9400 2.00000 189 -6.9397 2.00000 190 -6.8970 2.00000 191 -6.8935 2.00000 192 -6.8240 2.00000 193 -6.8190 2.00000 194 -6.7222 2.00000 195 -6.7209 2.00000 196 -6.6946 2.00000 197 -6.6696 2.00000 198 -6.5364 2.00000 199 -6.4490 2.00000 200 -6.4059 2.00000 201 -6.3518 2.00000 202 -6.3073 2.00000 203 -6.2755 2.00000 204 -6.2238 2.00000 205 -6.1901 2.00000 206 -6.1466 2.00000 207 -6.1138 2.00000 208 -6.0805 2.00000 209 -6.0504 2.00000 210 -6.0471 2.00000 211 -6.0297 2.00000 212 -6.0273 2.00000 213 -6.0209 2.00000 214 -6.0007 2.00000 215 -5.9948 2.00000 216 -5.9898 2.00000 217 -5.9764 2.00000 218 -5.9530 2.00000 219 -5.9255 2.00000 220 -5.9141 2.00000 221 -5.8694 2.00000 222 -5.8661 2.00000 223 -5.8522 2.00000 224 -5.8063 2.00000 225 -5.7933 2.00000 226 -5.7768 2.00000 227 -5.7613 2.00000 228 -5.7477 2.00000 229 -5.7112 2.00000 230 -5.6926 2.00000 231 -5.6793 2.00000 232 -5.6320 2.00000 233 -5.6098 2.00000 234 -5.5079 2.00000 235 -5.4909 2.00000 236 -5.4634 2.00000 237 -5.3992 2.00000 238 -5.3441 2.00000 239 -5.2860 2.00000 240 -5.2788 2.00000 241 -5.1952 2.00000 242 -5.1872 2.00000 243 -5.1743 2.00000 244 -5.1647 2.00000 245 -5.1579 2.00000 246 -5.1197 2.00000 247 -5.1177 2.00000 248 -5.1012 2.00000 249 -5.0850 2.00000 250 -5.0532 2.00000 251 -5.0463 2.00000 252 -5.0248 2.00000 253 -5.0169 2.00000 254 -4.9688 2.00000 255 -4.9230 2.00000 256 -4.9136 2.00000 257 -4.8848 2.00000 258 -4.8781 2.00000 259 -4.8219 2.00000 260 -4.8033 2.00000 261 -4.7804 2.00000 262 -4.7506 2.00000 263 -4.7352 2.00000 264 -4.7061 2.00000 265 -4.6891 2.00000 266 -4.5739 2.00000 267 -4.4552 2.00000 268 -4.3390 2.00000 269 -3.8514 2.00000 270 -3.6878 2.00000 271 -3.6496 2.00000 272 -3.5102 2.00000 273 -3.1518 2.00000 274 -3.0945 2.00000 275 -3.0900 2.00000 276 -3.0684 2.00000 277 -3.0070 2.00000 278 -2.9364 2.00000 279 -2.9346 2.00000 280 -2.9133 2.00000 281 -0.0699 0.00000 282 -0.0404 0.00000 283 0.5446 0.00000 284 0.7186 0.00000 285 0.7504 0.00000 286 0.9025 0.00000 287 0.9293 0.00000 288 1.2192 0.00000 289 1.6084 0.00000 290 1.7067 0.00000 291 1.7244 0.00000 292 1.7672 0.00000 293 1.8644 0.00000 294 1.8912 0.00000 295 1.9778 0.00000 296 2.0740 0.00000 297 2.1178 0.00000 298 2.1461 0.00000 299 2.2232 0.00000 300 2.3468 0.00000 301 2.3731 0.00000 302 2.4218 0.00000 303 2.5100 0.00000 304 2.5535 0.00000 305 2.5894 0.00000 306 2.6354 0.00000 307 2.6890 0.00000 308 2.6914 0.00000 309 2.7699 0.00000 310 2.7939 0.00000 311 2.8297 0.00000 312 2.8908 0.00000 313 2.9156 0.00000 314 2.9972 0.00000 315 3.0326 0.00000 316 3.0858 0.00000 317 3.1638 0.00000 318 3.1708 0.00000 319 3.2162 0.00000 320 3.2234 0.00000 321 3.2343 0.00000 322 3.2607 0.00000 323 3.2736 0.00000 324 3.3579 0.00000 325 3.3903 0.00000 326 3.4198 0.00000 327 3.4469 0.00000 328 3.4719 0.00000 329 3.5283 0.00000 330 3.5806 0.00000 331 3.6045 0.00000 332 3.6481 0.00000 333 3.6641 0.00000 334 3.7257 0.00000 335 3.7510 0.00000 336 3.7545 0.00000 337 3.7735 0.00000 338 3.8011 0.00000 339 3.8028 0.00000 340 3.8130 0.00000 341 3.8650 0.00000 342 3.9045 0.00000 343 3.9070 0.00000 344 3.9292 0.00000 345 3.9678 0.00000 346 4.0436 0.00000 347 4.0545 0.00000 348 4.0877 0.00000 349 4.1098 0.00000 350 4.1157 0.00000 351 4.1582 0.00000 352 4.1665 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.093 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.093 -1.337 0.000 0.003 -0.002 0.000 0.003 -0.001 0.000 0.000 -18.259 0.000 -0.000 -17.960 0.000 -0.000 0.001 0.003 0.000 -18.265 0.007 0.000 -17.965 0.007 -0.001 -0.002 -0.000 0.007 -18.257 -0.000 0.007 -17.957 0.000 0.000 -17.960 0.000 -0.000 -17.658 0.000 -0.000 0.001 0.003 0.000 -17.965 0.007 0.000 -17.663 0.007 -0.001 -0.001 -0.000 0.007 -17.957 -0.000 0.007 -17.656 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 0.000 0.000 0.002 0.000 -0.000 0.002 0.000 -0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.006 0.001 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.021 0.000 -0.048 0.022 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.196 0.000 -0.224 0.089 0.000 0.190 -0.074 0.000 0.000 -0.008 0.008 0.001 0.000 0.000 3.149 0.000 0.000 -1.136 0.000 0.000 0.056 -0.039 0.000 0.000 0.000 0.047 -0.224 0.000 2.605 0.367 0.000 -0.659 -0.295 0.000 0.000 -0.038 0.006 0.008 -0.021 0.089 0.000 0.367 3.166 0.000 -0.295 -1.135 0.000 0.000 -0.015 -0.026 -0.026 0.000 0.000 -1.136 0.000 0.000 1.135 0.000 0.000 -0.049 0.032 0.000 0.000 0.000 -0.048 0.190 0.000 -0.659 -0.295 0.000 0.721 0.226 0.000 0.000 0.030 -0.003 -0.007 0.022 -0.074 0.000 -0.295 -1.135 0.000 0.226 1.114 0.000 0.000 0.012 0.020 0.025 0.000 0.000 0.056 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.039 0.000 0.000 0.032 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.038 -0.015 0.000 0.030 0.012 0.000 0.000 0.005 -0.001 -0.001 -0.004 0.008 0.000 0.006 -0.026 0.000 -0.003 0.020 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.008 -0.026 0.000 -0.007 0.025 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130541 Edisp (eV): -9.52844 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127412.34994126720.27944************ 0.00000 0.00000 708.98576 Hartree136418.05528136412.86340************ -0.00000 -0.00000 440.18465 E(xc) -2505.53610 -2509.38106 -2506.54167 -0.00000 0.00000 2.13122 Local ************************254712.77613 -0.00000 0.00000 -1100.05303 n-local -683.00617 -691.79071 -680.54830 -0.00000 0.00000 -2.74038 augment 154.37258 170.06440 155.99622 -0.00000 0.00000 -2.60344 Kinetic 10154.80402 10374.46145 10178.72880 0.00000 0.00000 -46.39282 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.70908 -11.20294 -8.36182 0.00000 -0.00000 0.41672 ------------------------------------------------------------------------------------- Total -5.68057 -5.99620 -3.74515 0.00000 0.00000 -0.07132 in kB -2.36147 -2.49268 -1.55689 0.00000 0.00000 -0.02965 external pressure = -2.14 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.602E+02 0.850E-12 0.133E+04 0.596E+02 0.709E-11 -.133E+04 0.587E+00 0.000E+00 -.136E+01 0.294E-03 -.137E-11 -.616E-02 -.510E+02 0.204E-11 0.873E+03 0.505E+02 -.503E-12 -.870E+03 0.525E+00 0.000E+00 -.318E+01 0.625E-03 -.903E-12 -.157E-02 0.865E+02 -.650E+02 0.669E+03 -.867E+02 0.645E+02 -.667E+03 0.129E+00 0.405E+00 -.241E+01 -.161E-02 0.580E-04 0.826E-03 0.865E+02 0.650E+02 0.669E+03 -.867E+02 -.645E+02 -.667E+03 0.129E+00 -.405E+00 -.241E+01 -.161E-02 -.580E-04 0.826E-03 -.832E+02 0.144E-11 0.773E+03 0.828E+02 -.927E-12 -.773E+03 0.334E+00 0.000E+00 -.608E+00 -.462E-04 -.895E-12 0.105E-03 -.606E+02 0.707E-11 0.135E+04 0.593E+02 0.841E-12 -.134E+04 0.131E+01 0.000E+00 -.254E+01 0.292E-03 -.672E-12 -.624E-03 -.649E+01 -.446E+02 0.135E+04 0.761E+01 0.450E+02 -.135E+04 -.103E+01 -.441E+00 -.306E+01 0.304E-02 -.206E-03 0.125E-03 -.649E+01 0.446E+02 0.135E+04 0.761E+01 -.450E+02 -.135E+04 -.103E+01 0.441E+00 -.306E+01 0.304E-02 0.206E-03 0.125E-03 -.467E+01 0.212E+02 0.230E+03 0.440E+01 -.206E+02 -.229E+03 0.291E+00 -.641E+00 -.107E+01 -.269E-03 0.224E-03 -.497E-04 -.467E+01 -.212E+02 0.230E+03 0.440E+01 0.206E+02 -.229E+03 0.291E+00 0.641E+00 -.107E+01 -.269E-03 -.224E-03 -.497E-04 -.138E+02 0.637E+01 -.130E+03 0.138E+02 -.577E+01 0.132E+03 0.533E-01 -.599E+00 -.192E+01 0.367E-03 -.222E-03 0.453E-03 -.138E+02 -.637E+01 -.130E+03 0.138E+02 0.577E+01 0.132E+03 0.533E-01 0.599E+00 -.192E+01 0.367E-03 0.222E-03 0.453E-03 0.113E+02 -.256E-12 -.152E+03 -.116E+02 -.578E-12 0.153E+03 0.295E+00 0.000E+00 -.156E+01 0.125E-03 0.144E-12 0.227E-03 0.534E+01 0.761E-13 -.136E+03 -.499E+01 -.277E-12 0.137E+03 -.365E+00 0.000E+00 -.123E+01 0.888E-04 0.333E-13 0.690E-03 -.675E+00 0.195E+02 -.151E+03 0.403E+00 -.193E+02 0.153E+03 0.256E+00 -.127E+00 -.189E+01 -.948E-03 -.186E-03 0.685E-03 -.675E+00 -.195E+02 -.151E+03 0.403E+00 0.193E+02 0.153E+03 0.256E+00 0.127E+00 -.189E+01 -.948E-03 0.186E-03 0.685E-03 0.609E+01 0.276E+02 0.779E+02 -.632E+01 -.296E+02 -.739E+02 0.255E+00 0.201E+01 -.409E+01 0.226E-02 -.110E-02 0.677E-03 0.609E+01 -.276E+02 0.779E+02 -.632E+01 0.296E+02 -.739E+02 0.255E+00 -.201E+01 -.409E+01 0.226E-02 0.110E-02 0.677E-03 -.302E+01 0.126E+02 0.109E+03 0.436E+01 -.133E+02 -.108E+03 -.133E+01 0.657E+00 -.555E+00 0.241E-02 0.107E-02 -.189E-02 -.302E+01 -.126E+02 0.109E+03 0.436E+01 0.133E+02 -.108E+03 -.133E+01 -.657E+00 -.555E+00 0.241E-02 -.107E-02 -.189E-02 0.220E+02 0.436E+02 -.859E+03 -.204E+02 -.442E+02 0.866E+03 -.163E+01 0.501E+00 -.689E+01 -.953E-03 0.388E-03 0.588E-02 0.220E+02 -.436E+02 -.859E+03 -.204E+02 0.442E+02 0.866E+03 -.163E+01 -.501E+00 -.689E+01 -.953E-03 -.388E-03 0.588E-02 -.841E+01 0.160E+02 -.845E+03 0.918E+01 -.147E+02 0.853E+03 -.780E+00 -.134E+01 -.779E+01 0.162E-02 0.143E-02 0.148E-02 -.841E+01 -.160E+02 -.845E+03 0.918E+01 0.147E+02 0.853E+03 -.780E+00 0.134E+01 -.779E+01 0.162E-02 -.143E-02 0.148E-02 0.118E+02 0.419E-12 0.866E+03 -.117E+02 -.367E-12 -.866E+03 -.167E+00 0.000E+00 0.122E+00 0.567E-03 -.800E-12 -.373E-02 -.641E+02 -.444E-11 0.287E+03 0.642E+02 0.360E-11 -.287E+03 -.145E+00 0.000E+00 -.782E+00 0.162E-02 -.380E-12 0.225E-02 -.488E+02 -.545E+02 0.622E+03 0.492E+02 0.548E+02 -.621E+03 -.330E+00 -.235E+00 -.691E+00 0.562E-03 0.381E-03 0.135E-02 -.488E+02 0.545E+02 0.622E+03 0.492E+02 -.548E+02 -.621E+03 -.330E+00 0.235E+00 -.691E+00 0.562E-03 -.381E-03 0.135E-02 0.132E+02 0.159E-11 0.100E+04 -.127E+02 0.142E-11 -.100E+04 -.631E+00 0.000E+00 0.584E+00 -.167E-02 -.802E-12 0.187E-02 0.280E+02 -.138E-11 0.110E+04 -.285E+02 0.912E-12 -.110E+04 0.554E+00 0.000E+00 0.616E+00 -.862E-03 -.123E-12 -.521E-03 0.483E+02 -.328E+02 0.110E+04 -.488E+02 0.332E+02 -.110E+04 0.525E+00 -.417E+00 0.104E+01 -.108E-02 0.778E-03 -.180E-02 0.483E+02 0.328E+02 0.110E+04 -.488E+02 -.332E+02 -.110E+04 0.525E+00 0.417E+00 0.104E+01 -.108E-02 -.778E-03 -.180E-02 -.144E+03 -.137E+03 -.143E+03 0.171E+03 0.165E+03 0.161E+03 -.261E+02 -.284E+02 -.183E+02 0.380E-02 0.392E-02 0.427E-02 -.144E+03 0.137E+03 -.143E+03 0.171E+03 -.165E+03 0.161E+03 -.261E+02 0.284E+02 -.183E+02 0.380E-02 -.392E-02 0.427E-02 -.128E+03 0.246E+03 -.300E+02 0.155E+03 -.281E+03 0.357E+02 -.272E+02 0.358E+02 -.576E+01 0.906E-03 -.138E-02 0.172E-02 -.128E+03 -.246E+03 -.300E+02 0.155E+03 0.281E+03 0.357E+02 -.272E+02 -.358E+02 -.576E+01 0.906E-03 0.138E-02 0.172E-02 0.234E+03 0.650E+02 -.130E+03 -.277E+03 -.717E+02 0.146E+03 0.425E+02 0.670E+01 -.160E+02 0.252E-02 -.914E-03 0.765E-03 0.234E+03 -.650E+02 -.130E+03 -.277E+03 0.717E+02 0.146E+03 0.425E+02 -.670E+01 -.160E+02 0.252E-02 0.914E-03 0.765E-03 -.880E+02 -.200E+03 -.853E+02 0.102E+03 0.238E+03 0.968E+02 -.139E+02 -.381E+02 -.116E+02 0.181E-03 -.392E-04 0.100E-02 -.880E+02 0.200E+03 -.853E+02 0.102E+03 -.238E+03 0.968E+02 -.139E+02 0.381E+02 -.116E+02 0.181E-03 0.392E-04 0.100E-02 -.561E+02 0.216E+03 -.593E+02 0.630E+02 -.256E+03 0.706E+02 -.698E+01 0.402E+02 -.113E+02 -.969E-03 -.452E-02 0.246E-02 -.561E+02 -.216E+03 -.593E+02 0.630E+02 0.256E+03 0.706E+02 -.698E+01 -.402E+02 -.113E+02 -.969E-03 0.452E-02 0.246E-02 0.199E+03 -.380E+02 0.114E+02 -.237E+03 0.503E+02 -.433E+01 0.372E+02 -.123E+02 -.714E+01 -.584E-03 0.160E-02 0.147E-02 0.199E+03 0.380E+02 0.114E+02 -.237E+03 -.503E+02 -.433E+01 0.372E+02 0.123E+02 -.714E+01 -.584E-03 -.160E-02 0.147E-02 0.167E+02 -.186E+02 0.610E+03 -.220E+02 0.290E+02 -.643E+03 0.526E+01 -.104E+02 0.329E+02 -.542E-04 -.704E-03 -.160E-02 0.167E+02 0.186E+02 0.610E+03 -.220E+02 -.290E+02 -.643E+03 0.526E+01 0.104E+02 0.329E+02 -.542E-04 0.704E-03 -.160E-02 -.692E+02 0.175E+02 0.654E+03 0.771E+02 -.164E+02 -.695E+03 -.798E+01 -.104E+01 0.412E+02 0.118E-02 0.971E-03 -.941E-02 -.692E+02 -.175E+02 0.654E+03 0.771E+02 0.164E+02 -.695E+03 -.798E+01 0.104E+01 0.412E+02 0.118E-02 -.971E-03 -.941E-02 0.129E+03 -.917E-13 -.169E+03 -.928E+02 -.239E-11 0.184E+03 -.363E+02 0.000E+00 -.156E+02 -.306E-02 -.129E-12 0.400E-02 -.371E+02 0.437E+02 0.629E+03 0.597E+02 -.267E+02 -.635E+03 -.226E+02 -.170E+02 0.612E+01 -.176E-03 0.618E-03 -.901E-03 -.371E+02 -.437E+02 0.629E+03 0.597E+02 0.267E+02 -.635E+03 -.226E+02 0.170E+02 0.612E+01 -.176E-03 -.618E-03 -.901E-03 -.188E+03 -.112E+03 -.223E+03 0.211E+03 0.110E+03 0.260E+03 -.225E+02 0.228E+01 -.367E+02 0.834E-03 0.252E-03 0.616E-03 -.188E+03 0.112E+03 -.223E+03 0.211E+03 -.110E+03 0.260E+03 -.225E+02 -.228E+01 -.367E+02 0.834E-03 -.252E-03 0.616E-03 -.196E+02 0.156E+03 -.306E+03 -.917E+01 -.149E+03 0.332E+03 0.288E+02 -.733E+01 -.253E+02 0.324E-02 -.176E-02 0.126E-02 -.196E+02 -.156E+03 -.306E+03 -.917E+01 0.149E+03 0.332E+03 0.288E+02 0.733E+01 -.253E+02 0.324E-02 0.176E-02 0.126E-02 0.487E+02 0.676E+02 0.539E+03 -.586E+02 -.428E+02 -.555E+03 0.999E+01 -.248E+02 0.158E+02 -.212E-04 0.834E-03 0.687E-03 0.487E+02 -.676E+02 0.539E+03 -.586E+02 0.428E+02 -.555E+03 0.999E+01 0.248E+02 0.158E+02 -.212E-04 -.834E-03 0.687E-03 0.722E+02 -.249E+03 -.644E+03 -.823E+02 0.284E+03 0.632E+03 0.101E+02 -.344E+02 0.120E+02 0.158E-02 -.192E-02 0.254E-02 0.722E+02 0.249E+03 -.644E+03 -.823E+02 -.284E+03 0.632E+03 0.101E+02 0.344E+02 0.120E+02 0.158E-02 0.192E-02 0.254E-02 0.133E+03 0.288E+03 -.749E+03 -.150E+03 -.321E+03 0.743E+03 0.162E+02 0.336E+02 0.610E+01 0.297E-02 0.433E-02 0.172E-02 0.133E+03 -.288E+03 -.749E+03 -.150E+03 0.321E+03 0.743E+03 0.162E+02 -.336E+02 0.610E+01 0.297E-02 -.433E-02 0.172E-02 -.262E+03 0.220E+02 -.654E+03 0.298E+03 -.170E+02 0.641E+03 -.362E+02 -.506E+01 0.133E+02 -.474E-02 -.728E-03 0.313E-02 -.262E+03 -.220E+02 -.654E+03 0.298E+03 0.170E+02 0.641E+03 -.362E+02 0.506E+01 0.133E+02 -.474E-02 0.728E-03 0.313E-02 0.186E+03 -.196E+03 -.721E+03 -.207E+03 0.224E+03 0.713E+03 0.209E+02 -.278E+02 0.831E+01 0.277E-02 -.489E-02 0.143E-02 0.186E+03 0.196E+03 -.721E+03 -.207E+03 -.224E+03 0.713E+03 0.209E+02 0.278E+02 0.831E+01 0.277E-02 0.489E-02 0.143E-02 0.131E+03 0.221E+03 -.660E+03 -.148E+03 -.248E+03 0.649E+03 0.168E+02 0.266E+02 0.110E+02 0.364E-03 0.195E-02 0.336E-02 0.131E+03 -.221E+03 -.660E+03 -.148E+03 0.248E+03 0.649E+03 0.168E+02 -.266E+02 0.110E+02 0.364E-03 -.195E-02 0.336E-02 -.280E+03 0.557E+02 -.749E+03 0.320E+03 -.631E+02 0.745E+03 -.401E+02 0.741E+01 0.484E+01 0.331E-03 -.951E-04 0.176E-02 -.280E+03 -.557E+02 -.749E+03 0.320E+03 0.631E+02 0.745E+03 -.401E+02 -.741E+01 0.484E+01 0.331E-03 0.951E-04 0.176E-02 0.109E+01 0.489E+02 -.125E+04 0.336E+01 -.477E+02 0.131E+04 -.445E+01 -.121E+01 -.531E+02 0.908E-03 0.124E-03 0.436E-02 0.109E+01 -.489E+02 -.125E+04 0.336E+01 0.477E+02 0.131E+04 -.445E+01 0.121E+01 -.531E+02 0.908E-03 -.124E-03 0.436E-02 0.343E+02 0.192E+02 -.125E+04 -.419E+02 -.198E+02 0.130E+04 0.759E+01 0.604E+00 -.537E+02 -.146E-03 -.603E-03 -.282E-02 0.343E+02 -.192E+02 -.125E+04 -.419E+02 0.198E+02 0.130E+04 0.759E+01 -.604E+00 -.537E+02 -.146E-03 0.603E-03 -.282E-02 -.127E+03 0.299E-11 -.590E+03 0.957E+02 -.593E-12 0.572E+03 0.314E+02 0.000E+00 0.181E+02 0.583E-03 -.421E-12 -.452E-02 0.138E+03 -.285E-13 -.260E+03 -.103E+03 -.464E-12 0.268E+03 -.355E+02 0.000E+00 -.851E+01 -.195E-02 0.834E-13 -.328E-03 -.146E+03 -.129E-11 -.571E+03 0.115E+03 -.128E-11 0.560E+03 0.305E+02 0.000E+00 0.105E+02 -.141E-02 0.682E-12 0.133E-02 -.152E+01 -.646E+02 0.901E+03 -.659E+01 0.970E+02 -.907E+03 0.814E+01 -.324E+02 0.574E+01 -.112E-02 -.217E-03 -.957E-03 -.152E+01 0.646E+02 0.901E+03 -.659E+01 -.970E+02 -.907E+03 0.814E+01 0.324E+02 0.574E+01 -.112E-02 0.217E-03 -.957E-03 0.123E+03 -.128E+03 -.568E+03 -.122E+03 0.127E+03 0.530E+03 -.107E+01 0.128E+01 0.383E+02 -.162E-02 -.180E-02 -.109E-02 0.123E+03 0.128E+03 -.568E+03 -.122E+03 -.127E+03 0.530E+03 -.107E+01 -.128E+01 0.383E+02 -.162E-02 0.180E-02 -.109E-02 0.101E+03 0.166E+03 -.544E+03 -.109E+03 -.167E+03 0.509E+03 0.792E+01 0.121E+01 0.354E+02 0.118E-02 -.776E-03 0.409E-02 0.101E+03 -.166E+03 -.544E+03 -.109E+03 0.167E+03 0.509E+03 0.792E+01 -.121E+01 0.354E+02 0.118E-02 0.776E-03 0.409E-02 0.148E+02 0.568E+01 0.863E+03 0.626E+01 0.400E+01 -.839E+03 -.210E+02 -.966E+01 -.239E+02 -.122E-02 0.623E-03 -.132E-03 0.148E+02 -.568E+01 0.863E+03 0.626E+01 -.400E+01 -.839E+03 -.210E+02 0.966E+01 -.239E+02 -.122E-02 -.623E-03 -.132E-03 0.614E+02 -.218E-11 0.275E+03 -.385E+02 0.572E-12 -.243E+03 -.229E+02 0.000E+00 -.321E+02 -.538E-03 -.118E-11 0.103E-02 -.134E+03 -.200E-11 -.947E+03 0.139E+03 -.106E-12 0.908E+03 -.435E+01 0.000E+00 0.397E+02 -.117E-01 0.846E-12 0.737E-03 0.413E+02 0.867E-13 0.877E+02 -.431E+02 -.448E-12 -.959E+02 0.179E+01 0.000E+00 0.830E+01 -.254E-03 -.325E-13 0.127E-03 0.898E+02 0.277E-12 -.920E+02 -.969E+02 -.437E-12 0.966E+02 0.709E+01 0.000E+00 -.464E+01 -.242E-03 -.514E-13 0.363E-03 0.539E+02 0.937E+01 0.149E+03 -.597E+02 -.952E+01 -.153E+03 0.580E+01 0.123E+00 0.371E+01 -.201E-03 0.763E-04 -.166E-03 0.539E+02 -.937E+01 0.149E+03 -.597E+02 0.952E+01 -.153E+03 0.580E+01 -.123E+00 0.371E+01 -.201E-03 -.763E-04 -.166E-03 -.766E+00 0.526E+02 0.306E+02 0.553E+00 -.578E+02 -.254E+02 0.200E+00 0.519E+01 -.520E+01 -.665E-04 -.816E-04 0.174E-03 -.766E+00 -.526E+02 0.306E+02 0.553E+00 0.578E+02 -.254E+02 0.200E+00 -.519E+01 -.520E+01 -.665E-04 0.816E-04 0.174E-03 -.422E+02 -.676E+01 0.731E+02 0.450E+02 0.512E+01 -.807E+02 -.275E+01 0.168E+01 0.756E+01 0.157E-03 0.112E-03 0.192E-03 -.422E+02 0.676E+01 0.731E+02 0.450E+02 -.512E+01 -.807E+02 -.275E+01 -.168E+01 0.756E+01 0.157E-03 -.112E-03 0.192E-03 0.202E+02 -.442E+02 -.185E+02 -.272E+02 0.475E+02 0.180E+02 0.706E+01 -.335E+01 0.518E+00 0.225E-03 -.309E-04 -.298E-04 0.202E+02 0.442E+02 -.185E+02 -.272E+02 -.475E+02 0.180E+02 0.706E+01 0.335E+01 0.518E+00 0.225E-03 0.309E-04 -.298E-04 -.635E+02 0.266E+02 -.676E+02 0.713E+02 -.256E+02 0.695E+02 -.776E+01 -.106E+01 -.189E+01 0.368E-03 -.261E-03 0.104E-03 -.635E+02 -.266E+02 -.676E+02 0.713E+02 0.256E+02 0.695E+02 -.776E+01 0.106E+01 -.189E+01 0.368E-03 0.261E-03 0.104E-03 -.494E+01 0.509E+02 0.530E+02 0.429E+01 -.547E+02 -.604E+02 0.694E+00 0.377E+01 0.733E+01 0.678E-04 -.358E-03 -.153E-03 -.494E+01 -.509E+02 0.530E+02 0.429E+01 0.547E+02 -.604E+02 0.694E+00 -.377E+01 0.733E+01 0.678E-04 0.358E-03 -.153E-03 0.878E+01 0.885E+02 0.978E+02 -.886E+01 -.963E+02 -.991E+02 0.981E-01 0.785E+01 0.134E+01 -.421E-04 -.697E-04 0.825E-04 0.878E+01 -.885E+02 0.978E+02 -.886E+01 0.963E+02 -.991E+02 0.981E-01 -.785E+01 0.134E+01 -.421E-04 0.697E-04 0.825E-04 -.149E+02 0.278E+01 0.141E+02 0.184E+02 -.161E+01 -.817E+01 -.346E+01 -.121E+01 -.594E+01 -.485E-04 0.958E-04 0.130E-03 -.149E+02 -.278E+01 0.141E+02 0.184E+02 0.161E+01 -.817E+01 -.346E+01 0.121E+01 -.594E+01 -.485E-04 -.958E-04 0.130E-03 -.357E+02 -.853E-12 -.218E+03 0.366E+02 -.714E-13 0.227E+03 -.849E+00 0.000E+00 -.848E+01 -.588E-04 -.749E-13 0.566E-03 -.936E+02 0.267E-12 -.549E+02 0.101E+03 -.140E-12 0.514E+02 -.776E+01 0.000E+00 0.359E+01 -.195E-03 -.640E-13 0.132E-03 0.437E+02 0.196E-12 0.529E+02 -.465E+02 -.279E-13 -.605E+02 0.273E+01 0.000E+00 0.762E+01 -.290E-03 -.547E-13 -.187E-03 -.397E+02 0.562E-12 -.179E+03 0.407E+02 -.869E-13 0.186E+03 -.910E+00 0.000E+00 -.694E+01 -.344E-03 0.145E-12 -.791E-05 0.933E+02 -.198E-12 -.115E+03 -.100E+03 -.208E-13 0.121E+03 0.666E+01 0.000E+00 -.523E+01 -.331E-03 0.751E-13 0.267E-04 -.105E+03 -.903E-13 -.539E+02 0.113E+03 -.196E-12 0.503E+02 -.766E+01 0.000E+00 0.366E+01 0.594E-04 0.757E-13 -.814E-04 -.505E+02 0.220E+02 0.966E+02 0.555E+02 -.243E+02 -.928E+02 -.506E+01 0.234E+01 -.380E+01 0.735E-04 -.998E-04 0.841E-05 -.505E+02 -.220E+02 0.966E+02 0.555E+02 0.243E+02 -.928E+02 -.506E+01 -.234E+01 -.380E+01 0.735E-04 0.998E-04 0.841E-05 0.200E+02 0.491E+02 0.193E+03 -.220E+02 -.553E+02 -.197E+03 0.210E+01 0.611E+01 0.398E+01 -.926E-04 -.180E-04 -.165E-03 0.200E+02 -.491E+02 0.193E+03 -.220E+02 0.553E+02 -.197E+03 0.210E+01 -.611E+01 0.398E+01 -.926E-04 0.180E-04 -.165E-03 0.632E+02 -.194E+02 -.165E+03 -.699E+02 0.176E+02 0.169E+03 0.671E+01 0.183E+01 -.433E+01 0.697E-04 -.301E-03 -.842E-04 0.632E+02 0.194E+02 -.165E+03 -.699E+02 -.176E+02 0.169E+03 0.671E+01 -.183E+01 -.433E+01 0.697E-04 0.301E-03 -.842E-04 -.934E+01 -.465E+02 -.163E+03 0.151E+02 0.499E+02 0.166E+03 -.573E+01 -.342E+01 -.390E+01 -.447E-03 -.375E-03 -.944E-04 -.934E+01 0.465E+02 -.163E+03 0.151E+02 -.499E+02 0.166E+03 -.573E+01 0.342E+01 -.390E+01 -.447E-03 0.375E-03 -.944E-04 0.437E+02 0.152E+02 -.191E+03 -.481E+02 -.125E+02 0.197E+03 0.446E+01 -.269E+01 -.632E+01 -.221E-04 -.186E-03 0.683E-03 0.437E+02 -.152E+02 -.191E+03 -.481E+02 0.125E+02 0.197E+03 0.446E+01 0.269E+01 -.632E+01 -.221E-04 0.186E-03 0.683E-03 -.117E+02 0.501E+02 -.133E+03 0.173E+02 -.533E+02 0.135E+03 -.561E+01 0.318E+01 -.214E+01 0.230E-03 -.166E-03 0.679E-03 -.117E+02 -.501E+02 -.133E+03 0.173E+02 0.533E+02 0.135E+03 -.561E+01 -.318E+01 -.214E+01 0.230E-03 0.166E-03 0.679E-03 0.178E+02 0.694E+02 0.167E+03 -.191E+02 -.770E+02 -.169E+03 0.128E+01 0.755E+01 0.169E+01 -.382E-04 0.248E-03 -.268E-04 0.178E+02 -.694E+02 0.167E+03 -.191E+02 0.770E+02 -.169E+03 0.128E+01 -.755E+01 0.169E+01 -.382E-04 -.248E-03 -.268E-04 0.458E+02 -.370E+02 0.197E+03 -.502E+02 0.419E+02 -.202E+03 0.441E+01 -.489E+01 0.434E+01 0.627E-04 -.151E-03 -.274E-04 0.458E+02 0.370E+02 0.197E+03 -.502E+02 -.419E+02 -.202E+03 0.441E+01 0.489E+01 0.434E+01 0.627E-04 0.151E-03 -.274E-04 -.171E+02 0.814E-13 0.146E+03 0.198E+02 0.148E-12 -.153E+03 -.278E+01 0.000E+00 0.679E+01 -.780E-04 -.185E-12 0.181E-03 0.645E+02 -.138E-12 -.206E+03 -.721E+02 -.107E-13 0.210E+03 0.755E+01 0.000E+00 -.390E+01 -.217E-03 0.169E-12 0.958E-04 0.848E+02 0.230E-12 0.521E+02 -.930E+02 0.704E-13 -.527E+02 0.822E+01 0.000E+00 0.562E+00 0.289E-03 -.144E-12 0.122E-03 -.808E+02 0.227E-12 -.210E+03 0.872E+02 -.393E-14 0.215E+03 -.634E+01 0.000E+00 -.566E+01 0.350E-03 0.876E-13 0.720E-03 ----------------------------------------------------------------------------------------------- 0.664E+02 -.114E-09 0.130E+03 -.148E-11 -.244E-12 0.185E-11 -.665E+02 0.000E+00 -.130E+03 0.172E-01 0.807E-11 0.544E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.95251 8.02780 1.54455 0.000886 0.000000 -0.002778 4.45519 8.02780 4.07674 0.005150 0.000000 -0.007919 5.58746 13.20243 4.56344 0.000859 -0.007290 0.007851 5.58746 2.85317 4.56344 0.000859 0.007290 0.007851 0.02097 0.00000 4.20734 0.003506 0.000000 -0.007734 3.41245 0.00000 1.34453 0.003072 0.000000 0.000411 2.87150 4.94997 2.17768 0.007337 0.002992 0.002249 2.87150 11.10563 2.17768 0.007337 -0.002992 0.002249 8.87702 12.17590 3.26220 0.003938 -0.002119 0.000833 8.87702 3.87970 3.26220 0.003938 0.002119 0.000833 1.39781 12.19491 7.97836 -0.000132 -0.002686 0.007247 1.39781 3.86069 7.97836 -0.000132 0.002686 0.007247 8.39322 0.00000 8.23384 0.006435 0.000000 -0.001295 3.46131 8.02780 7.97439 -0.011621 0.000000 -0.003524 6.16855 11.79643 8.21065 -0.005324 -0.007935 0.008048 6.16855 4.25917 8.21065 -0.005324 0.007935 0.008048 8.53354 13.35098 6.15876 0.015711 0.001009 -0.013900 8.53354 2.70462 6.15876 0.015711 -0.001009 -0.013900 3.78800 10.75281 5.93975 -0.005954 -0.002215 -0.015718 3.78800 5.30279 5.93975 -0.005954 0.002215 -0.015718 8.52497 13.28388 9.90410 0.010837 -0.003966 0.005074 8.52497 2.77172 9.90410 0.010837 0.003966 0.005074 3.56838 10.76240 9.81436 0.025997 0.000950 -0.051080 3.56838 5.29320 9.81436 0.025997 -0.000950 -0.051080 1.38047 8.02780 2.77465 -0.001619 0.000000 0.000761 7.55404 8.02780 4.89782 -0.002185 0.000000 -0.000908 2.76533 14.11968 3.69309 0.002502 0.000035 0.002267 2.76533 1.93592 3.69309 0.002502 -0.000035 0.002267 6.45393 0.00000 1.99755 -0.014142 0.000000 0.014865 0.41106 0.00000 1.02763 -0.002500 0.000000 -0.002449 5.69281 5.71291 1.17095 -0.000329 -0.008124 0.011698 5.69281 10.34269 1.17095 -0.000329 0.008124 0.011698 4.75955 11.65381 6.59708 0.000241 -0.013412 -0.000651 4.75955 4.40179 6.59708 0.000241 0.013412 -0.000651 9.49990 12.27971 6.44550 -0.021832 0.020570 0.003880 9.49990 3.77589 6.44550 -0.021832 -0.020570 0.003880 7.19311 13.04904 6.66296 0.000463 -0.009723 0.005970 7.19311 3.00656 6.66296 0.000463 0.009723 0.005970 9.03234 14.67978 6.61242 -0.003116 -0.002003 0.007739 9.03234 1.37582 6.61242 -0.003116 0.002003 0.007739 3.95260 9.35557 6.39700 0.008311 0.012238 0.008129 3.95260 6.70003 6.39700 0.008311 -0.012238 0.008129 2.38311 11.23451 6.19211 0.014298 -0.000258 -0.008148 2.38311 4.82109 6.19211 0.014298 0.000258 -0.008148 8.42303 13.47863 4.63132 -0.005039 -0.004485 -0.005166 8.42303 2.57697 4.63132 -0.005039 0.004485 -0.005166 4.03753 10.78029 4.46003 -0.006359 0.016131 0.020708 4.03753 5.27531 4.46003 -0.006359 -0.016131 0.020708 1.48392 8.02780 7.12445 0.010327 0.000000 0.008787 7.80836 10.48723 3.19155 -0.033917 -0.009167 0.006630 7.80836 5.56837 3.19155 -0.033917 0.009167 0.006630 2.08877 14.03489 7.10875 -0.001524 -0.009578 -0.002476 2.08877 2.02071 7.10875 -0.001524 0.009578 -0.002476 7.31483 10.12267 7.50916 0.015488 0.020293 0.008596 7.31483 5.93293 7.50916 0.015488 -0.020293 0.008596 0.80765 10.99459 4.00874 0.009702 -0.006669 0.020790 0.80765 5.06101 4.00874 0.009702 0.006669 0.020790 2.97593 11.99255 9.15695 0.008230 0.006307 0.002925 2.97593 4.06305 9.15695 0.008230 -0.006307 0.002925 7.74969 12.07023 9.43561 0.000842 -0.011171 -0.015943 7.74969 3.98537 9.43561 0.000842 0.011171 -0.015943 0.24708 13.24619 9.21083 -0.010451 -0.013735 -0.004471 0.24708 2.80941 9.21083 -0.010451 0.013735 -0.004471 7.77594 14.50820 9.38117 -0.022055 0.011789 -0.011573 7.77594 1.54740 9.38117 -0.022055 -0.011789 -0.011573 2.85559 9.56732 9.14973 -0.007064 0.003256 0.004710 2.85559 6.48828 9.14973 -0.007064 -0.003256 0.004710 5.00556 10.70999 9.42312 -0.020786 -0.001343 0.004687 5.00556 5.34561 9.42312 -0.020786 0.001343 0.004687 8.64431 13.32717 11.33822 0.005118 0.001737 0.014238 8.64431 2.72843 11.33822 0.005118 -0.001737 0.014238 3.36452 10.74559 11.23542 -0.005821 -0.010323 0.044144 3.36452 5.31001 11.23542 -0.005821 0.010323 0.044144 5.35509 8.02780 8.69102 0.016910 0.000000 0.015836 6.51149 0.00000 7.33194 0.016265 0.000000 0.001555 0.74323 0.00000 8.82504 0.011183 0.000000 -0.010070 0.58805 2.95870 2.00779 0.009418 -0.012341 0.003016 0.58805 13.09690 2.00779 0.009418 0.012341 0.003016 5.28658 13.62614 8.71888 -0.007884 0.003316 -0.004874 5.28658 2.42946 8.71888 -0.007884 -0.003316 -0.004874 0.42726 10.39139 8.63087 -0.001022 0.003998 -0.003990 0.42726 5.66421 8.63087 -0.001022 -0.003998 -0.003990 7.28831 3.11645 2.06973 -0.011386 0.003317 -0.000976 7.28831 12.93915 2.06973 -0.011386 -0.003317 -0.000976 5.33604 0.00000 4.81960 -0.008307 0.000000 -0.001523 0.93064 0.00000 11.40614 0.029970 0.000000 -0.001452 1.25583 8.02780 6.18268 -0.019705 0.000000 0.017861 0.65590 8.02780 7.63358 0.000772 0.000000 -0.018641 6.95449 10.45237 2.65156 0.029010 -0.007545 0.002295 6.95449 5.60323 2.65156 0.029010 0.007545 0.002295 7.76512 9.77309 3.88947 0.010035 0.008806 -0.021730 7.76512 6.28251 3.88947 0.010035 -0.008806 -0.021730 2.39166 13.84365 6.19901 0.000043 0.001322 -0.000233 2.39166 2.21195 6.19901 0.000043 -0.001322 -0.000233 1.19719 14.45323 7.00739 0.006614 0.001039 0.000701 1.19719 1.60237 7.00739 0.006614 -0.001039 0.000701 8.27183 10.24145 7.71362 -0.011432 -0.000243 -0.001631 8.27183 5.81415 7.71362 -0.011432 0.000243 -0.001631 7.25606 9.68342 6.64043 0.016024 -0.003218 -0.002507 7.25606 6.37218 6.64043 0.016024 0.003218 -0.002507 0.80154 10.02141 3.85276 0.006709 0.021519 0.012424 0.80154 6.03419 3.85276 0.006709 -0.021519 0.012424 1.32025 11.14790 4.87137 -0.014988 -0.013617 -0.029219 1.32025 4.90770 4.87137 -0.014988 0.013617 -0.029219 5.47285 8.02780 9.65528 -0.006149 0.000000 -0.013523 6.24036 8.02780 8.29782 0.008314 0.000000 -0.014961 6.16489 0.00000 6.41462 -0.006902 0.000000 0.018886 0.89103 0.00000 9.82395 -0.017477 0.000000 -0.030039 5.73571 0.00000 7.91703 0.003828 0.000000 -0.012084 1.61920 0.00000 8.41188 -0.005930 0.000000 0.023308 1.34683 2.59936 2.57757 -0.013458 0.005226 -0.009905 1.34683 13.45624 2.57757 -0.013458 -0.005226 -0.009905 0.31570 2.14669 1.49652 0.000143 0.004036 -0.000389 0.31570 13.90891 1.49652 0.000143 -0.004036 -0.000389 4.50045 13.41756 9.26744 -0.000314 -0.014849 -0.002774 4.50045 2.63804 9.26744 -0.000314 0.014849 -0.002774 6.00471 14.06180 9.24909 0.007562 0.000409 0.003609 6.00471 1.99380 9.24909 0.007562 -0.000409 0.003609 9.51199 10.70629 9.40392 -0.003022 -0.001260 0.002627 9.51199 5.34931 9.40392 -0.003022 0.001260 0.002627 1.26562 9.92596 8.97053 0.007678 0.001219 0.000218 1.26562 6.12964 8.97053 0.007678 -0.001219 0.000218 7.11130 2.17003 1.84033 0.003408 -0.002767 0.004013 7.11130 13.88557 1.84033 0.003408 0.002767 0.004013 6.72713 3.71185 1.51606 -0.000542 0.003450 -0.003473 6.72713 12.34375 1.51606 -0.000542 -0.003450 -0.003473 5.68967 0.00000 3.88519 0.001128 0.000000 -0.009947 0.08087 0.00000 11.87692 -0.026001 0.000000 0.000448 4.36217 0.00000 4.73120 0.004849 0.000000 0.001784 1.63737 0.00000 12.06819 -0.025588 0.000000 0.001370 ----------------------------------------------------------------------------------- total drift: -0.027236 -0.000000 0.013520 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4768473370 eV energy without entropy= -680.4768473370 energy(sigma->0) = -680.47684734 d Force = 0.2161588E-03[ 0.780E-04, 0.354E-03] d Energy = 0.2915121E-03-0.754E-04 d Force = 0.3438682E+01[ 0.344E+01, 0.344E+01] d Ewald = 0.3438681E+01 0.138E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.3691426E-03 (-0.1197214E-01) number of electron 559.9999999 magnetization augmentation part 34.9601235 magnetization free energy = -0.670948773756E+03 energy without entropy= -0.670948773756E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2466958E-03 (-0.2898330E-03) number of electron 559.9999999 magnetization augmentation part 34.9605310 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0386 1.0386 free energy = -0.670949020452E+03 energy without entropy= -0.670949020452E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1468351E-04 (-0.8569376E-05) number of electron 559.9999999 magnetization augmentation part 34.9602949 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3932 0.9967 1.7897 free energy = -0.670949005769E+03 energy without entropy= -0.670949005769E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.7721828E-06 (-0.4344092E-05) number of electron 559.9999999 magnetization augmentation part 34.9602949 magnetization free energy = -0.670949006541E+03 energy without entropy= -0.670949006541E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0901 2 -39.8064 3 -39.5944 4 -39.5944 5 -39.9251 6 -40.5853 7 -40.4957 8 -40.4957 9 -44.2090 10 -44.2090 11 -42.4051 12 -42.4051 13 -42.3433 14 -42.3701 15 -42.3231 16 -42.3231 17 -99.0898 18 -99.0898 19 -98.7353 20 -98.7353 21 -97.1066 22 -97.1066 23 -97.2171 24 -97.2171 25 -98.1641 26 -98.3629 27 -98.1917 28 -98.1917 29 -98.1005 30 -97.5073 31 -98.1236 32 -98.1236 33 -78.2803 34 -78.2803 35 -78.5441 36 -78.5441 37 -78.5318 38 -78.5318 39 -78.7027 40 -78.7027 41 -78.2815 42 -78.2815 43 -78.4179 44 -78.4179 45 -78.9834 46 -78.9834 47 -78.2580 48 -78.2580 49 -79.3929 50 -80.3001 51 -80.3001 52 -78.9223 53 -78.9223 54 -79.0152 55 -79.0152 56 -79.9812 57 -79.9812 58 -77.0291 59 -77.0291 60 -76.8843 61 -76.8843 62 -76.8339 63 -76.8339 64 -76.9939 65 -76.9939 66 -77.2017 67 -77.2017 68 -76.9325 69 -76.9325 70 -76.1864 71 -76.1864 72 -76.2825 73 -76.2825 74 -78.5355 75 -78.6493 76 -77.9679 77 -80.2107 78 -80.2107 79 -78.1496 80 -78.1496 81 -78.5415 82 -78.5415 83 -80.3707 84 -80.3707 85 -79.5906 86 -77.9320 87 -43.4502 88 -43.2245 89 -43.3092 90 -43.3092 91 -43.5271 92 -43.5271 93 -42.7856 94 -42.7856 95 -42.4272 96 -42.4272 97 -42.4132 98 -42.4132 99 -42.8998 100 -42.8998 101 -43.6300 102 -43.6300 103 -42.6281 104 -42.6281 105 -42.3509 106 -42.4913 107 -42.3622 108 -40.8361 109 -42.5873 110 -42.2639 111 -43.2179 112 -43.2179 113 -43.4016 114 -43.4016 115 -41.7358 116 -41.7358 117 -41.4516 118 -41.4516 119 -42.1654 120 -42.1654 121 -41.3591 122 -41.3591 123 -43.6924 124 -43.6924 125 -43.7913 126 -43.7913 127 -42.9288 128 -41.7210 129 -43.4587 130 -42.0095 E-fermi : -2.6603 XC(G=0): -3.8770 alpha+bet : -3.0568 Fermi energy: -2.6603432346 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7906 2.00000 2 -33.3003 2.00000 3 -33.2178 2.00000 4 -33.2177 2.00000 5 -32.6411 2.00000 6 -32.5337 2.00000 7 -32.3369 2.00000 8 -32.3364 2.00000 9 -27.5202 2.00000 10 -27.5131 2.00000 11 -27.0979 2.00000 12 -27.0898 2.00000 13 -25.5762 2.00000 14 -25.5699 2.00000 15 -25.4549 2.00000 16 -25.4493 2.00000 17 -25.0015 2.00000 18 -24.9996 2.00000 19 -24.7893 2.00000 20 -24.7862 2.00000 21 -24.7561 2.00000 22 -24.7543 2.00000 23 -24.4955 2.00000 24 -24.4938 2.00000 25 -24.2636 2.00000 26 -24.1078 2.00000 27 -23.7480 2.00000 28 -23.7177 2.00000 29 -23.6913 2.00000 30 -23.6756 2.00000 31 -23.4096 2.00000 32 -23.3589 2.00000 33 -23.3495 2.00000 34 -23.3207 2.00000 35 -23.3153 2.00000 36 -23.2604 2.00000 37 -23.2071 2.00000 38 -23.1918 2.00000 39 -23.1017 2.00000 40 -23.0946 2.00000 41 -23.0235 2.00000 42 -22.9652 2.00000 43 -22.9016 2.00000 44 -22.8851 2.00000 45 -22.8349 2.00000 46 -22.7656 2.00000 47 -22.7653 2.00000 48 -22.7474 2.00000 49 -22.7457 2.00000 50 -22.3903 2.00000 51 -21.5008 2.00000 52 -21.4906 2.00000 53 -21.4188 2.00000 54 -21.4131 2.00000 55 -21.3678 2.00000 56 -21.3494 2.00000 57 -21.3284 2.00000 58 -21.3111 2.00000 59 -21.2716 2.00000 60 -21.2598 2.00000 61 -21.2427 2.00000 62 -21.2291 2.00000 63 -17.9921 2.00000 64 -17.8940 2.00000 65 -17.8250 2.00000 66 -17.7751 2.00000 67 -17.7584 2.00000 68 -17.6715 2.00000 69 -17.6534 2.00000 70 -17.3075 2.00000 71 -17.2312 2.00000 72 -17.1777 2.00000 73 -17.1388 2.00000 74 -16.8282 2.00000 75 -16.7822 2.00000 76 -16.7609 2.00000 77 -16.7346 2.00000 78 -16.7195 2.00000 79 -16.7112 2.00000 80 -16.6471 2.00000 81 -16.6455 2.00000 82 -16.5389 2.00000 83 -16.1682 2.00000 84 -16.1572 2.00000 85 -16.0693 2.00000 86 -16.0681 2.00000 87 -16.0343 2.00000 88 -16.0155 2.00000 89 -15.8987 2.00000 90 -15.8811 2.00000 91 -15.8595 2.00000 92 -15.8514 2.00000 93 -15.8401 2.00000 94 -15.8350 2.00000 95 -13.4850 2.00000 96 -13.3293 2.00000 97 -13.2005 2.00000 98 -13.1196 2.00000 99 -13.0014 2.00000 100 -12.8267 2.00000 101 -12.6469 2.00000 102 -12.5497 2.00000 103 -12.4054 2.00000 104 -12.3565 2.00000 105 -12.2337 2.00000 106 -12.2185 2.00000 107 -12.1920 2.00000 108 -12.0516 2.00000 109 -11.8439 2.00000 110 -11.8339 2.00000 111 -11.7378 2.00000 112 -11.6745 2.00000 113 -11.6619 2.00000 114 -11.6063 2.00000 115 -11.5446 2.00000 116 -11.3508 2.00000 117 -11.3227 2.00000 118 -11.1651 2.00000 119 -11.0978 2.00000 120 -11.0303 2.00000 121 -10.9678 2.00000 122 -10.9565 2.00000 123 -10.8947 2.00000 124 -10.8475 2.00000 125 -10.7653 2.00000 126 -10.7558 2.00000 127 -10.7031 2.00000 128 -10.6611 2.00000 129 -10.5928 2.00000 130 -10.5855 2.00000 131 -10.5001 2.00000 132 -10.4150 2.00000 133 -10.4067 2.00000 134 -10.2100 2.00000 135 -10.1661 2.00000 136 -10.1006 2.00000 137 -10.0857 2.00000 138 -10.0486 2.00000 139 -9.9564 2.00000 140 -9.9289 2.00000 141 -9.6980 2.00000 142 -9.6593 2.00000 143 -9.5437 2.00000 144 -9.4177 2.00000 145 -9.3709 2.00000 146 -9.3704 2.00000 147 -9.3447 2.00000 148 -9.2782 2.00000 149 -9.2436 2.00000 150 -8.9941 2.00000 151 -8.9699 2.00000 152 -8.9082 2.00000 153 -8.8934 2.00000 154 -8.6962 2.00000 155 -8.3971 2.00000 156 -8.3641 2.00000 157 -8.3438 2.00000 158 -8.3153 2.00000 159 -8.2214 2.00000 160 -8.1683 2.00000 161 -8.0511 2.00000 162 -8.0063 2.00000 163 -7.9666 2.00000 164 -7.9008 2.00000 165 -7.8939 2.00000 166 -7.8420 2.00000 167 -7.8078 2.00000 168 -7.7751 2.00000 169 -7.7458 2.00000 170 -7.6657 2.00000 171 -7.6655 2.00000 172 -7.5851 2.00000 173 -7.5098 2.00000 174 -7.4557 2.00000 175 -7.4477 2.00000 176 -7.3377 2.00000 177 -7.3321 2.00000 178 -7.2916 2.00000 179 -7.2902 2.00000 180 -7.2424 2.00000 181 -7.2294 2.00000 182 -7.1997 2.00000 183 -7.1812 2.00000 184 -7.1097 2.00000 185 -7.0729 2.00000 186 -7.0672 2.00000 187 -7.0050 2.00000 188 -6.9852 2.00000 189 -6.9300 2.00000 190 -6.9074 2.00000 191 -6.9037 2.00000 192 -6.8352 2.00000 193 -6.7636 2.00000 194 -6.7089 2.00000 195 -6.7061 2.00000 196 -6.6484 2.00000 197 -6.6130 2.00000 198 -6.5388 2.00000 199 -6.4501 2.00000 200 -6.4354 2.00000 201 -6.4176 2.00000 202 -6.3381 2.00000 203 -6.2419 2.00000 204 -6.2225 2.00000 205 -6.1990 2.00000 206 -6.1252 2.00000 207 -6.1180 2.00000 208 -6.0886 2.00000 209 -6.0772 2.00000 210 -6.0649 2.00000 211 -6.0505 2.00000 212 -6.0217 2.00000 213 -6.0157 2.00000 214 -6.0114 2.00000 215 -6.0070 2.00000 216 -5.9715 2.00000 217 -5.9448 2.00000 218 -5.9377 2.00000 219 -5.9120 2.00000 220 -5.8853 2.00000 221 -5.8818 2.00000 222 -5.8801 2.00000 223 -5.8229 2.00000 224 -5.8073 2.00000 225 -5.7810 2.00000 226 -5.7777 2.00000 227 -5.7553 2.00000 228 -5.7362 2.00000 229 -5.6968 2.00000 230 -5.6856 2.00000 231 -5.6577 2.00000 232 -5.6382 2.00000 233 -5.6314 2.00000 234 -5.5437 2.00000 235 -5.5199 2.00000 236 -5.4675 2.00000 237 -5.4135 2.00000 238 -5.3235 2.00000 239 -5.2934 2.00000 240 -5.2612 2.00000 241 -5.2151 2.00000 242 -5.1898 2.00000 243 -5.1630 2.00000 244 -5.1472 2.00000 245 -5.1376 2.00000 246 -5.1030 2.00000 247 -5.0953 2.00000 248 -5.0857 2.00000 249 -5.0629 2.00000 250 -5.0441 2.00000 251 -5.0248 2.00000 252 -5.0154 2.00000 253 -4.9954 2.00000 254 -4.9915 2.00000 255 -4.9750 2.00000 256 -4.9255 2.00000 257 -4.8785 2.00000 258 -4.8266 2.00000 259 -4.8121 2.00000 260 -4.7907 2.00000 261 -4.7879 2.00000 262 -4.7397 2.00000 263 -4.7330 2.00000 264 -4.7043 2.00000 265 -4.6804 2.00000 266 -4.5767 2.00000 267 -4.4559 2.00000 268 -4.3344 2.00000 269 -3.9034 2.00000 270 -3.7324 2.00000 271 -3.6063 2.00000 272 -3.4671 2.00000 273 -3.1452 2.00000 274 -3.0908 2.00000 275 -3.0885 2.00000 276 -3.0607 2.00000 277 -3.0278 2.00000 278 -2.9466 2.00000 279 -2.9210 2.00000 280 -2.9021 2.00000 281 -0.5628 0.00000 282 0.2195 0.00000 283 0.2563 0.00000 284 0.6957 0.00000 285 1.1211 0.00000 286 1.1786 0.00000 287 1.1984 0.00000 288 1.3635 0.00000 289 1.4613 0.00000 290 1.5459 0.00000 291 1.7288 0.00000 292 1.7568 0.00000 293 1.8147 0.00000 294 1.8536 0.00000 295 1.9798 0.00000 296 2.0441 0.00000 297 2.0863 0.00000 298 2.1818 0.00000 299 2.2351 0.00000 300 2.2583 0.00000 301 2.3517 0.00000 302 2.3816 0.00000 303 2.4374 0.00000 304 2.4701 0.00000 305 2.5761 0.00000 306 2.6355 0.00000 307 2.6940 0.00000 308 2.7785 0.00000 309 2.7901 0.00000 310 2.8010 0.00000 311 2.8535 0.00000 312 2.8701 0.00000 313 2.9037 0.00000 314 2.9645 0.00000 315 3.0514 0.00000 316 3.0539 0.00000 317 3.1385 0.00000 318 3.1657 0.00000 319 3.1798 0.00000 320 3.1948 0.00000 321 3.2864 0.00000 322 3.2897 0.00000 323 3.3363 0.00000 324 3.3786 0.00000 325 3.4199 0.00000 326 3.4263 0.00000 327 3.5002 0.00000 328 3.5067 0.00000 329 3.5508 0.00000 330 3.5512 0.00000 331 3.6130 0.00000 332 3.6698 0.00000 333 3.6712 0.00000 334 3.7213 0.00000 335 3.7239 0.00000 336 3.7546 0.00000 337 3.7867 0.00000 338 3.8259 0.00000 339 3.8739 0.00000 340 3.8897 0.00000 341 3.9349 0.00000 342 3.9361 0.00000 343 3.9844 0.00000 344 4.0136 0.00000 345 4.0227 0.00000 346 4.0450 0.00000 347 4.0544 0.00000 348 4.0837 0.00000 349 4.1183 0.00000 350 4.1355 0.00000 351 4.1749 0.00000 352 4.1770 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7906 2.00000 2 -33.3003 2.00000 3 -33.2178 2.00000 4 -33.2177 2.00000 5 -32.6411 2.00000 6 -32.5337 2.00000 7 -32.3369 2.00000 8 -32.3364 2.00000 9 -27.5201 2.00000 10 -27.5130 2.00000 11 -27.0980 2.00000 12 -27.0900 2.00000 13 -25.5756 2.00000 14 -25.5692 2.00000 15 -25.4556 2.00000 16 -25.4500 2.00000 17 -25.0015 2.00000 18 -24.9997 2.00000 19 -24.7893 2.00000 20 -24.7863 2.00000 21 -24.7562 2.00000 22 -24.7543 2.00000 23 -24.4951 2.00000 24 -24.4934 2.00000 25 -24.2636 2.00000 26 -24.1079 2.00000 27 -23.7474 2.00000 28 -23.7171 2.00000 29 -23.6937 2.00000 30 -23.6775 2.00000 31 -23.4090 2.00000 32 -23.3578 2.00000 33 -23.3470 2.00000 34 -23.3215 2.00000 35 -23.3146 2.00000 36 -23.2599 2.00000 37 -23.2072 2.00000 38 -23.1920 2.00000 39 -23.0994 2.00000 40 -23.0934 2.00000 41 -23.0235 2.00000 42 -22.9663 2.00000 43 -22.9040 2.00000 44 -22.8866 2.00000 45 -22.8348 2.00000 46 -22.7652 2.00000 47 -22.7650 2.00000 48 -22.7479 2.00000 49 -22.7464 2.00000 50 -22.3903 2.00000 51 -21.4981 2.00000 52 -21.4880 2.00000 53 -21.4088 2.00000 54 -21.4058 2.00000 55 -21.3697 2.00000 56 -21.3483 2.00000 57 -21.3378 2.00000 58 -21.3203 2.00000 59 -21.2731 2.00000 60 -21.2617 2.00000 61 -21.2427 2.00000 62 -21.2291 2.00000 63 -17.9954 2.00000 64 -17.8939 2.00000 65 -17.8251 2.00000 66 -17.7687 2.00000 67 -17.7589 2.00000 68 -17.6821 2.00000 69 -17.6598 2.00000 70 -17.3071 2.00000 71 -17.2309 2.00000 72 -17.1469 2.00000 73 -17.1367 2.00000 74 -16.8282 2.00000 75 -16.7819 2.00000 76 -16.7609 2.00000 77 -16.7339 2.00000 78 -16.7197 2.00000 79 -16.7128 2.00000 80 -16.6460 2.00000 81 -16.6449 2.00000 82 -16.5595 2.00000 83 -16.1672 2.00000 84 -16.1578 2.00000 85 -16.0706 2.00000 86 -16.0685 2.00000 87 -16.0349 2.00000 88 -16.0154 2.00000 89 -15.8979 2.00000 90 -15.8815 2.00000 91 -15.8594 2.00000 92 -15.8495 2.00000 93 -15.8408 2.00000 94 -15.8351 2.00000 95 -13.4363 2.00000 96 -13.2783 2.00000 97 -13.1923 2.00000 98 -13.1246 2.00000 99 -13.0604 2.00000 100 -12.9087 2.00000 101 -12.6434 2.00000 102 -12.5493 2.00000 103 -12.4022 2.00000 104 -12.3544 2.00000 105 -12.2357 2.00000 106 -12.2183 2.00000 107 -12.1922 2.00000 108 -12.0490 2.00000 109 -11.8708 2.00000 110 -11.8650 2.00000 111 -11.7556 2.00000 112 -11.6637 2.00000 113 -11.6266 2.00000 114 -11.5339 2.00000 115 -11.5288 2.00000 116 -11.3428 2.00000 117 -11.3291 2.00000 118 -11.1917 2.00000 119 -11.1089 2.00000 120 -11.0702 2.00000 121 -10.9384 2.00000 122 -10.9051 2.00000 123 -10.8990 2.00000 124 -10.8519 2.00000 125 -10.8012 2.00000 126 -10.7995 2.00000 127 -10.7438 2.00000 128 -10.6602 2.00000 129 -10.5795 2.00000 130 -10.5734 2.00000 131 -10.4492 2.00000 132 -10.4242 2.00000 133 -10.3829 2.00000 134 -10.1740 2.00000 135 -10.1626 2.00000 136 -10.0956 2.00000 137 -10.0896 2.00000 138 -10.0514 2.00000 139 -9.9691 2.00000 140 -9.9244 2.00000 141 -9.7169 2.00000 142 -9.6816 2.00000 143 -9.5538 2.00000 144 -9.4203 2.00000 145 -9.4102 2.00000 146 -9.3497 2.00000 147 -9.3177 2.00000 148 -9.2740 2.00000 149 -9.1350 2.00000 150 -9.0406 2.00000 151 -8.9777 2.00000 152 -8.9524 2.00000 153 -8.8888 2.00000 154 -8.6716 2.00000 155 -8.4474 2.00000 156 -8.4026 2.00000 157 -8.3667 2.00000 158 -8.2993 2.00000 159 -8.2153 2.00000 160 -8.1650 2.00000 161 -7.9902 2.00000 162 -7.9851 2.00000 163 -7.9601 2.00000 164 -7.9552 2.00000 165 -7.9181 2.00000 166 -7.8444 2.00000 167 -7.7736 2.00000 168 -7.7673 2.00000 169 -7.7375 2.00000 170 -7.6478 2.00000 171 -7.6396 2.00000 172 -7.5731 2.00000 173 -7.4994 2.00000 174 -7.4900 2.00000 175 -7.4761 2.00000 176 -7.4145 2.00000 177 -7.3969 2.00000 178 -7.2882 2.00000 179 -7.2380 2.00000 180 -7.2173 2.00000 181 -7.1761 2.00000 182 -7.1587 2.00000 183 -7.1240 2.00000 184 -7.0824 2.00000 185 -7.0629 2.00000 186 -7.0516 2.00000 187 -7.0275 2.00000 188 -6.9399 2.00000 189 -6.9395 2.00000 190 -6.8958 2.00000 191 -6.8927 2.00000 192 -6.8236 2.00000 193 -6.8194 2.00000 194 -6.7219 2.00000 195 -6.7209 2.00000 196 -6.6946 2.00000 197 -6.6695 2.00000 198 -6.5364 2.00000 199 -6.4489 2.00000 200 -6.4064 2.00000 201 -6.3522 2.00000 202 -6.3071 2.00000 203 -6.2762 2.00000 204 -6.2235 2.00000 205 -6.1901 2.00000 206 -6.1468 2.00000 207 -6.1134 2.00000 208 -6.0804 2.00000 209 -6.0504 2.00000 210 -6.0470 2.00000 211 -6.0297 2.00000 212 -6.0271 2.00000 213 -6.0207 2.00000 214 -6.0008 2.00000 215 -5.9946 2.00000 216 -5.9899 2.00000 217 -5.9762 2.00000 218 -5.9534 2.00000 219 -5.9256 2.00000 220 -5.9138 2.00000 221 -5.8693 2.00000 222 -5.8663 2.00000 223 -5.8519 2.00000 224 -5.8065 2.00000 225 -5.7930 2.00000 226 -5.7766 2.00000 227 -5.7613 2.00000 228 -5.7479 2.00000 229 -5.7111 2.00000 230 -5.6926 2.00000 231 -5.6794 2.00000 232 -5.6314 2.00000 233 -5.6106 2.00000 234 -5.5073 2.00000 235 -5.4915 2.00000 236 -5.4634 2.00000 237 -5.3999 2.00000 238 -5.3427 2.00000 239 -5.2853 2.00000 240 -5.2778 2.00000 241 -5.1942 2.00000 242 -5.1863 2.00000 243 -5.1737 2.00000 244 -5.1643 2.00000 245 -5.1575 2.00000 246 -5.1197 2.00000 247 -5.1168 2.00000 248 -5.1009 2.00000 249 -5.0843 2.00000 250 -5.0528 2.00000 251 -5.0453 2.00000 252 -5.0232 2.00000 253 -5.0156 2.00000 254 -4.9678 2.00000 255 -4.9216 2.00000 256 -4.9130 2.00000 257 -4.8848 2.00000 258 -4.8771 2.00000 259 -4.8212 2.00000 260 -4.8030 2.00000 261 -4.7802 2.00000 262 -4.7495 2.00000 263 -4.7349 2.00000 264 -4.7066 2.00000 265 -4.6882 2.00000 266 -4.5734 2.00000 267 -4.4550 2.00000 268 -4.3369 2.00000 269 -3.8544 2.00000 270 -3.6909 2.00000 271 -3.6480 2.00000 272 -3.5087 2.00000 273 -3.1479 2.00000 274 -3.0931 2.00000 275 -3.0872 2.00000 276 -3.0661 2.00000 277 -3.0070 2.00000 278 -2.9365 2.00000 279 -2.9346 2.00000 280 -2.9133 2.00000 281 -0.0702 0.00000 282 -0.0402 0.00000 283 0.5446 0.00000 284 0.7183 0.00000 285 0.7504 0.00000 286 0.9026 0.00000 287 0.9290 0.00000 288 1.2199 0.00000 289 1.6090 0.00000 290 1.7068 0.00000 291 1.7247 0.00000 292 1.7679 0.00000 293 1.8649 0.00000 294 1.8913 0.00000 295 1.9783 0.00000 296 2.0750 0.00000 297 2.1184 0.00000 298 2.1462 0.00000 299 2.2239 0.00000 300 2.3477 0.00000 301 2.3733 0.00000 302 2.4223 0.00000 303 2.5107 0.00000 304 2.5543 0.00000 305 2.5898 0.00000 306 2.6358 0.00000 307 2.6895 0.00000 308 2.6919 0.00000 309 2.7709 0.00000 310 2.7946 0.00000 311 2.8305 0.00000 312 2.8918 0.00000 313 2.9163 0.00000 314 2.9980 0.00000 315 3.0321 0.00000 316 3.0851 0.00000 317 3.1645 0.00000 318 3.1713 0.00000 319 3.2164 0.00000 320 3.2250 0.00000 321 3.2346 0.00000 322 3.2612 0.00000 323 3.2741 0.00000 324 3.3587 0.00000 325 3.3914 0.00000 326 3.4207 0.00000 327 3.4494 0.00000 328 3.4732 0.00000 329 3.5292 0.00000 330 3.5831 0.00000 331 3.6051 0.00000 332 3.6473 0.00000 333 3.6656 0.00000 334 3.7264 0.00000 335 3.7511 0.00000 336 3.7551 0.00000 337 3.7739 0.00000 338 3.8002 0.00000 339 3.8026 0.00000 340 3.8133 0.00000 341 3.8656 0.00000 342 3.9018 0.00000 343 3.9081 0.00000 344 3.9284 0.00000 345 3.9680 0.00000 346 4.0463 0.00000 347 4.0506 0.00000 348 4.0848 0.00000 349 4.1097 0.00000 350 4.1161 0.00000 351 4.1588 0.00000 352 4.1666 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.093 -0.000 0.001 -0.001 -0.000 0.001 -0.001 -1.093 -1.337 -0.000 0.003 -0.002 -0.000 0.003 -0.001 -0.000 -0.000 -18.260 -0.000 0.000 -17.960 -0.000 0.000 0.001 0.003 -0.000 -18.265 0.007 -0.000 -17.965 0.007 -0.001 -0.002 0.000 0.007 -18.257 0.000 0.007 -17.958 -0.000 -0.000 -17.960 -0.000 0.000 -17.659 -0.000 0.000 0.001 0.003 -0.000 -17.965 0.007 -0.000 -17.664 0.007 -0.001 -0.001 0.000 0.007 -17.958 0.000 0.007 -17.656 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.000 -0.000 0.002 -0.000 0.000 0.002 -0.000 0.000 -0.003 -0.001 0.000 0.003 0.001 0.000 0.003 0.001 0.006 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.021 0.000 -0.048 0.022 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.196 0.000 -0.224 0.088 0.000 0.190 -0.074 0.000 0.000 -0.008 0.008 0.001 0.000 0.000 3.148 0.000 0.000 -1.135 0.000 0.000 0.056 -0.039 0.000 0.000 0.000 0.047 -0.224 0.000 2.604 0.367 0.000 -0.658 -0.295 0.000 0.000 -0.038 0.005 0.008 -0.021 0.088 0.000 0.367 3.167 0.000 -0.295 -1.135 0.000 0.000 -0.015 -0.026 -0.026 0.000 0.000 -1.135 0.000 0.000 1.134 0.000 0.000 -0.049 0.032 0.000 0.000 0.000 -0.048 0.190 0.000 -0.658 -0.295 0.000 0.720 0.226 0.000 0.000 0.030 -0.003 -0.007 0.022 -0.074 0.000 -0.295 -1.135 0.000 0.226 1.114 0.000 0.000 0.012 0.020 0.025 0.000 0.000 0.056 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.039 0.000 0.000 0.032 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.038 -0.015 0.000 0.030 0.012 0.000 0.000 0.005 -0.001 -0.001 -0.004 0.008 0.000 0.005 -0.026 0.000 -0.003 0.020 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.008 -0.026 0.000 -0.007 0.025 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130534 Edisp (eV): -9.52845 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127410.46548126718.27554************ -0.00000 -0.00000 709.57595 Hartree136415.87745136410.54024************ -0.00000 -0.00000 440.22368 E(xc) -2505.55164 -2509.39620 -2506.55538 0.00000 -0.00000 2.13307 Local ************************254707.55235 0.00000 -0.00000 -1100.50897 n-local -683.04742 -691.83070 -680.63230 -0.00000 -0.00000 -2.74176 augment 154.39393 170.06999 155.98903 -0.00000 -0.00000 -2.61201 Kinetic 10155.02317 10374.50707 10178.66977 0.00000 -0.00000 -46.51711 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.70898 -11.20383 -8.36120 0.00000 -0.00000 0.41646 ------------------------------------------------------------------------------------- Total -5.52852 -5.92045 -3.84729 0.00000 0.00000 -0.03068 in kB -2.29826 -2.46119 -1.59936 0.00000 0.00000 -0.01276 external pressure = -2.12 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.602E+02 0.623E-12 0.133E+04 0.596E+02 -.138E-11 -.133E+04 0.587E+00 0.000E+00 -.136E+01 0.981E-03 0.169E-11 -.215E-02 -.510E+02 0.656E-11 0.873E+03 0.505E+02 -.149E-11 -.870E+03 0.525E+00 0.000E+00 -.318E+01 0.167E-03 0.936E-12 -.207E-02 0.864E+02 -.650E+02 0.669E+03 -.866E+02 0.646E+02 -.666E+03 0.129E+00 0.406E+00 -.241E+01 -.116E-02 -.198E-02 -.203E-02 0.864E+02 0.650E+02 0.669E+03 -.866E+02 -.646E+02 -.666E+03 0.129E+00 -.406E+00 -.241E+01 -.116E-02 0.198E-02 -.203E-02 -.831E+02 -.282E-11 0.773E+03 0.827E+02 -.619E-11 -.773E+03 0.333E+00 0.000E+00 -.607E+00 0.621E-03 -.349E-11 -.140E-02 -.606E+02 0.280E-11 0.135E+04 0.593E+02 -.790E-12 -.134E+04 0.131E+01 0.000E+00 -.254E+01 -.774E-03 -.185E-12 -.122E-02 -.641E+01 -.445E+02 0.135E+04 0.754E+01 0.450E+02 -.135E+04 -.103E+01 -.441E+00 -.306E+01 -.203E-04 0.102E-02 0.369E-03 -.641E+01 0.445E+02 0.135E+04 0.754E+01 -.450E+02 -.135E+04 -.103E+01 0.441E+00 -.306E+01 -.203E-04 -.102E-02 0.369E-03 -.468E+01 0.212E+02 0.230E+03 0.440E+01 -.206E+02 -.229E+03 0.292E+00 -.645E+00 -.108E+01 0.160E-03 -.387E-03 -.200E-03 -.468E+01 -.212E+02 0.230E+03 0.440E+01 0.206E+02 -.229E+03 0.292E+00 0.645E+00 -.108E+01 0.160E-03 0.387E-03 -.200E-03 -.138E+02 0.638E+01 -.130E+03 0.138E+02 -.577E+01 0.132E+03 0.565E-01 -.599E+00 -.191E+01 0.283E-03 -.240E-03 -.196E-03 -.138E+02 -.638E+01 -.130E+03 0.138E+02 0.577E+01 0.132E+03 0.565E-01 0.599E+00 -.191E+01 0.283E-03 0.240E-03 -.196E-03 0.113E+02 -.237E-12 -.152E+03 -.116E+02 -.126E-11 0.153E+03 0.296E+00 0.000E+00 -.156E+01 0.711E-03 -.485E-12 -.502E-04 0.534E+01 0.261E-12 -.136E+03 -.499E+01 -.336E-12 0.137E+03 -.363E+00 0.000E+00 -.123E+01 -.503E-04 0.397E-12 -.375E-03 -.687E+00 0.195E+02 -.151E+03 0.416E+00 -.194E+02 0.153E+03 0.258E+00 -.127E+00 -.189E+01 -.466E-03 -.763E-03 0.296E-03 -.687E+00 -.195E+02 -.151E+03 0.416E+00 0.194E+02 0.153E+03 0.258E+00 0.127E+00 -.189E+01 -.466E-03 0.763E-03 0.296E-03 0.618E+01 0.274E+02 0.781E+02 -.641E+01 -.294E+02 -.741E+02 0.230E+00 0.203E+01 -.411E+01 0.391E-02 -.799E-03 -.249E-02 0.618E+01 -.274E+02 0.781E+02 -.641E+01 0.294E+02 -.741E+02 0.230E+00 -.203E+01 -.411E+01 0.391E-02 0.799E-03 -.249E-02 -.319E+01 0.127E+02 0.109E+03 0.451E+01 -.134E+02 -.108E+03 -.131E+01 0.657E+00 -.549E+00 0.569E-03 -.292E-03 -.362E-02 -.319E+01 -.127E+02 0.109E+03 0.451E+01 0.134E+02 -.108E+03 -.131E+01 -.657E+00 -.549E+00 0.569E-03 0.292E-03 -.362E-02 0.221E+02 0.436E+02 -.859E+03 -.205E+02 -.441E+02 0.866E+03 -.164E+01 0.510E+00 -.688E+01 0.196E-03 -.845E-03 0.476E-02 0.221E+02 -.436E+02 -.859E+03 -.205E+02 0.441E+02 0.866E+03 -.164E+01 -.510E+00 -.688E+01 0.196E-03 0.845E-03 0.476E-02 -.831E+01 0.160E+02 -.845E+03 0.908E+01 -.147E+02 0.853E+03 -.807E+00 -.136E+01 -.772E+01 0.171E-02 0.183E-02 -.380E-02 -.831E+01 -.160E+02 -.845E+03 0.908E+01 0.147E+02 0.853E+03 -.807E+00 0.136E+01 -.772E+01 0.171E-02 -.183E-02 -.380E-02 0.118E+02 -.245E-11 0.866E+03 -.117E+02 -.672E-11 -.866E+03 -.167E+00 0.000E+00 0.123E+00 -.557E-03 0.882E-12 -.128E-02 -.640E+02 0.280E-12 0.287E+03 0.641E+02 -.293E-11 -.287E+03 -.144E+00 0.000E+00 -.782E+00 0.171E-02 0.190E-11 -.557E-03 -.488E+02 -.546E+02 0.622E+03 0.492E+02 0.548E+02 -.621E+03 -.331E+00 -.235E+00 -.690E+00 -.811E-03 -.568E-03 -.391E-04 -.488E+02 0.546E+02 0.622E+03 0.492E+02 -.548E+02 -.621E+03 -.331E+00 0.235E+00 -.690E+00 -.811E-03 0.568E-03 -.391E-04 0.132E+02 0.288E-12 0.100E+04 -.126E+02 -.542E-12 -.100E+04 -.629E+00 0.000E+00 0.582E+00 -.405E-03 -.930E-13 -.807E-04 0.280E+02 0.172E-11 0.110E+04 -.285E+02 -.905E-12 -.110E+04 0.553E+00 0.000E+00 0.615E+00 -.331E-03 -.893E-12 -.544E-03 0.483E+02 -.328E+02 0.110E+04 -.488E+02 0.332E+02 -.110E+04 0.526E+00 -.416E+00 0.104E+01 0.514E-03 0.332E-03 -.101E-04 0.483E+02 0.328E+02 0.110E+04 -.488E+02 -.332E+02 -.110E+04 0.526E+00 0.416E+00 0.104E+01 0.514E-03 -.332E-03 -.101E-04 -.145E+03 -.136E+03 -.143E+03 0.171E+03 0.165E+03 0.161E+03 -.261E+02 -.283E+02 -.183E+02 -.257E-02 -.240E-03 -.239E-03 -.145E+03 0.136E+03 -.143E+03 0.171E+03 -.165E+03 0.161E+03 -.261E+02 0.283E+02 -.183E+02 -.257E-02 0.240E-03 -.239E-03 -.128E+03 0.246E+03 -.301E+02 0.155E+03 -.282E+03 0.359E+02 -.272E+02 0.358E+02 -.579E+01 -.885E-03 -.695E-03 -.125E-02 -.128E+03 -.246E+03 -.301E+02 0.155E+03 0.282E+03 0.359E+02 -.272E+02 -.358E+02 -.579E+01 -.885E-03 0.695E-03 -.125E-02 0.234E+03 0.651E+02 -.131E+03 -.277E+03 -.718E+02 0.146E+03 0.425E+02 0.671E+01 -.160E+02 0.339E-02 -.477E-03 -.159E-02 0.234E+03 -.651E+02 -.131E+03 -.277E+03 0.718E+02 0.146E+03 0.425E+02 -.671E+01 -.160E+02 0.339E-02 0.477E-03 -.159E-02 -.880E+02 -.200E+03 -.853E+02 0.102E+03 0.238E+03 0.968E+02 -.139E+02 -.381E+02 -.116E+02 0.208E-02 -.103E-02 -.563E-03 -.880E+02 0.200E+03 -.853E+02 0.102E+03 -.238E+03 0.968E+02 -.139E+02 0.381E+02 -.116E+02 0.208E-02 0.103E-02 -.563E-03 -.559E+02 0.216E+03 -.592E+02 0.629E+02 -.256E+03 0.705E+02 -.695E+01 0.402E+02 -.113E+02 0.438E-03 0.449E-03 -.368E-03 -.559E+02 -.216E+03 -.592E+02 0.629E+02 0.256E+03 0.705E+02 -.695E+01 -.402E+02 -.113E+02 0.438E-03 -.449E-03 -.368E-03 0.199E+03 -.381E+02 0.115E+02 -.237E+03 0.505E+02 -.435E+01 0.372E+02 -.124E+02 -.714E+01 0.134E-02 -.237E-02 -.117E-02 0.199E+03 0.381E+02 0.115E+02 -.237E+03 -.505E+02 -.435E+01 0.372E+02 0.124E+02 -.714E+01 0.134E-02 0.237E-02 -.117E-02 0.167E+02 -.186E+02 0.610E+03 -.220E+02 0.290E+02 -.643E+03 0.527E+01 -.104E+02 0.329E+02 0.114E-02 -.573E-03 -.172E-02 0.167E+02 0.186E+02 0.610E+03 -.220E+02 -.290E+02 -.643E+03 0.527E+01 0.104E+02 0.329E+02 0.114E-02 0.573E-03 -.172E-02 -.692E+02 0.175E+02 0.654E+03 0.771E+02 -.165E+02 -.695E+03 -.797E+01 -.105E+01 0.412E+02 -.863E-03 -.778E-03 -.268E-02 -.692E+02 -.175E+02 0.654E+03 0.771E+02 0.165E+02 -.695E+03 -.797E+01 0.105E+01 0.412E+02 -.863E-03 0.778E-03 -.268E-02 0.129E+03 0.101E-11 -.169E+03 -.927E+02 -.216E-11 0.184E+03 -.364E+02 0.000E+00 -.156E+02 -.204E-02 0.172E-11 -.468E-03 -.372E+02 0.437E+02 0.629E+03 0.597E+02 -.266E+02 -.635E+03 -.226E+02 -.171E+02 0.609E+01 0.130E-02 -.222E-03 -.661E-03 -.372E+02 -.437E+02 0.629E+03 0.597E+02 0.266E+02 -.635E+03 -.226E+02 0.171E+02 0.609E+01 0.130E-02 0.222E-03 -.661E-03 -.188E+03 -.112E+03 -.223E+03 0.211E+03 0.110E+03 0.260E+03 -.225E+02 0.231E+01 -.367E+02 0.397E-04 -.210E-03 -.395E-03 -.188E+03 0.112E+03 -.223E+03 0.211E+03 -.110E+03 0.260E+03 -.225E+02 -.231E+01 -.367E+02 0.397E-04 0.210E-03 -.395E-03 -.194E+02 0.156E+03 -.307E+03 -.942E+01 -.149E+03 0.332E+03 0.288E+02 -.734E+01 -.253E+02 0.586E-03 -.145E-02 0.398E-03 -.194E+02 -.156E+03 -.307E+03 -.942E+01 0.149E+03 0.332E+03 0.288E+02 0.734E+01 -.253E+02 0.586E-03 0.145E-02 0.398E-03 0.488E+02 0.676E+02 0.539E+03 -.587E+02 -.428E+02 -.555E+03 0.100E+02 -.248E+02 0.158E+02 -.272E-03 -.711E-03 -.924E-03 0.488E+02 -.676E+02 0.539E+03 -.587E+02 0.428E+02 -.555E+03 0.100E+02 0.248E+02 0.158E+02 -.272E-03 0.711E-03 -.924E-03 0.723E+02 -.249E+03 -.644E+03 -.824E+02 0.284E+03 0.632E+03 0.102E+02 -.344E+02 0.120E+02 -.181E-02 0.624E-03 -.187E-02 0.723E+02 0.249E+03 -.644E+03 -.824E+02 -.284E+03 0.632E+03 0.102E+02 0.344E+02 0.120E+02 -.181E-02 -.624E-03 -.187E-02 0.133E+03 0.288E+03 -.749E+03 -.150E+03 -.321E+03 0.743E+03 0.162E+02 0.336E+02 0.614E+01 0.950E-03 -.156E-02 0.314E-04 0.133E+03 -.288E+03 -.749E+03 -.150E+03 0.321E+03 0.743E+03 0.162E+02 -.336E+02 0.614E+01 0.950E-03 0.156E-02 0.314E-04 -.262E+03 0.220E+02 -.654E+03 0.298E+03 -.170E+02 0.641E+03 -.362E+02 -.505E+01 0.134E+02 -.122E-02 -.138E-02 -.398E-04 -.262E+03 -.220E+02 -.654E+03 0.298E+03 0.170E+02 0.641E+03 -.362E+02 0.505E+01 0.134E+02 -.122E-02 0.138E-02 -.398E-04 0.186E+03 -.196E+03 -.721E+03 -.207E+03 0.224E+03 0.713E+03 0.209E+02 -.278E+02 0.834E+01 0.169E-02 -.199E-05 0.569E-04 0.186E+03 0.196E+03 -.721E+03 -.207E+03 -.224E+03 0.713E+03 0.209E+02 0.278E+02 0.834E+01 0.169E-02 0.199E-05 0.569E-04 0.131E+03 0.221E+03 -.660E+03 -.148E+03 -.248E+03 0.649E+03 0.168E+02 0.266E+02 0.110E+02 -.895E-03 0.528E-03 -.245E-02 0.131E+03 -.221E+03 -.660E+03 -.148E+03 0.248E+03 0.649E+03 0.168E+02 -.266E+02 0.110E+02 -.895E-03 -.528E-03 -.245E-02 -.280E+03 0.558E+02 -.750E+03 0.320E+03 -.632E+02 0.745E+03 -.401E+02 0.743E+01 0.483E+01 0.180E-02 0.507E-03 -.221E-02 -.280E+03 -.558E+02 -.750E+03 0.320E+03 0.632E+02 0.745E+03 -.401E+02 -.743E+01 0.483E+01 0.180E-02 -.507E-03 -.221E-02 0.110E+01 0.489E+02 -.125E+04 0.335E+01 -.477E+02 0.131E+04 -.447E+01 -.122E+01 -.531E+02 0.110E-02 -.111E-02 0.616E-02 0.110E+01 -.489E+02 -.125E+04 0.335E+01 0.477E+02 0.131E+04 -.447E+01 0.122E+01 -.531E+02 0.110E-02 0.111E-02 0.616E-02 0.344E+02 0.192E+02 -.125E+04 -.420E+02 -.199E+02 0.130E+04 0.760E+01 0.626E+00 -.536E+02 0.462E-03 0.114E-02 -.182E-02 0.344E+02 -.192E+02 -.125E+04 -.420E+02 0.199E+02 0.130E+04 0.760E+01 -.626E+00 -.536E+02 0.462E-03 -.114E-02 -.182E-02 -.127E+03 -.361E-12 -.590E+03 0.957E+02 -.114E-11 0.572E+03 0.314E+02 0.000E+00 0.181E+02 0.976E-03 0.234E-11 -.845E-03 0.138E+03 -.129E-11 -.260E+03 -.103E+03 -.233E-11 0.268E+03 -.355E+02 0.000E+00 -.851E+01 0.301E-03 -.253E-11 -.359E-03 -.146E+03 -.188E-11 -.571E+03 0.115E+03 -.159E-11 0.560E+03 0.305E+02 0.000E+00 0.105E+02 -.463E-04 -.124E-11 -.118E-02 -.150E+01 -.647E+02 0.901E+03 -.662E+01 0.970E+02 -.907E+03 0.814E+01 -.324E+02 0.575E+01 -.471E-03 0.949E-03 -.692E-03 -.150E+01 0.647E+02 0.901E+03 -.662E+01 -.970E+02 -.907E+03 0.814E+01 0.324E+02 0.575E+01 -.471E-03 -.949E-03 -.692E-03 0.123E+03 -.128E+03 -.568E+03 -.122E+03 0.127E+03 0.530E+03 -.108E+01 0.125E+01 0.383E+02 -.114E-02 -.203E-02 0.341E-03 0.123E+03 0.128E+03 -.568E+03 -.122E+03 -.127E+03 0.530E+03 -.108E+01 -.125E+01 0.383E+02 -.114E-02 0.203E-02 0.341E-03 0.101E+03 0.166E+03 -.544E+03 -.109E+03 -.167E+03 0.509E+03 0.793E+01 0.121E+01 0.354E+02 -.112E-02 -.135E-02 -.890E-03 0.101E+03 -.166E+03 -.544E+03 -.109E+03 0.167E+03 0.509E+03 0.793E+01 -.121E+01 0.354E+02 -.112E-02 0.135E-02 -.890E-03 0.148E+02 0.572E+01 0.863E+03 0.623E+01 0.396E+01 -.839E+03 -.210E+02 -.967E+01 -.239E+02 0.151E-02 0.131E-02 -.152E-02 0.148E+02 -.572E+01 0.863E+03 0.623E+01 -.396E+01 -.839E+03 -.210E+02 0.967E+01 -.239E+02 0.151E-02 -.131E-02 -.152E-02 0.613E+02 -.167E-11 0.275E+03 -.384E+02 -.772E-12 -.243E+03 -.229E+02 0.000E+00 -.321E+02 -.796E-03 0.449E-12 -.148E-02 -.134E+03 0.829E-12 -.947E+03 0.139E+03 -.340E-11 0.908E+03 -.438E+01 0.000E+00 0.397E+02 -.203E-02 -.582E-12 -.593E-04 0.413E+02 0.444E-12 0.876E+02 -.432E+02 -.627E-12 -.959E+02 0.180E+01 0.000E+00 0.830E+01 -.187E-03 0.285E-12 -.229E-03 0.898E+02 0.329E-12 -.920E+02 -.969E+02 -.356E-12 0.966E+02 0.709E+01 0.000E+00 -.464E+01 -.150E-03 0.205E-12 -.300E-03 0.539E+02 0.940E+01 0.149E+03 -.597E+02 -.955E+01 -.153E+03 0.580E+01 0.125E+00 0.372E+01 0.196E-03 -.111E-03 -.754E-04 0.539E+02 -.940E+01 0.149E+03 -.597E+02 0.955E+01 -.153E+03 0.580E+01 -.125E+00 0.372E+01 0.196E-03 0.111E-03 -.754E-04 -.802E+00 0.526E+02 0.306E+02 0.591E+00 -.579E+02 -.254E+02 0.196E+00 0.520E+01 -.520E+01 0.150E-03 -.132E-04 -.219E-03 -.802E+00 -.526E+02 0.306E+02 0.591E+00 0.579E+02 -.254E+02 0.196E+00 -.520E+01 -.520E+01 0.150E-03 0.132E-04 -.219E-03 -.422E+02 -.677E+01 0.731E+02 0.450E+02 0.513E+01 -.807E+02 -.275E+01 0.168E+01 0.757E+01 -.527E-04 0.182E-04 -.952E-05 -.422E+02 0.677E+01 0.731E+02 0.450E+02 -.513E+01 -.807E+02 -.275E+01 -.168E+01 0.757E+01 -.527E-04 -.182E-04 -.952E-05 0.202E+02 -.442E+02 -.186E+02 -.272E+02 0.476E+02 0.180E+02 0.706E+01 -.336E+01 0.516E+00 0.104E-03 -.561E-05 -.138E-03 0.202E+02 0.442E+02 -.186E+02 -.272E+02 -.476E+02 0.180E+02 0.706E+01 0.336E+01 0.516E+00 0.104E-03 0.561E-05 -.138E-03 -.635E+02 0.266E+02 -.677E+02 0.713E+02 -.256E+02 0.696E+02 -.777E+01 -.106E+01 -.190E+01 0.273E-03 -.314E-03 -.142E-03 -.635E+02 -.266E+02 -.677E+02 0.713E+02 0.256E+02 0.696E+02 -.777E+01 0.106E+01 -.190E+01 0.273E-03 0.314E-03 -.142E-03 -.496E+01 0.509E+02 0.530E+02 0.432E+01 -.547E+02 -.604E+02 0.690E+00 0.377E+01 0.733E+01 0.317E-04 -.385E-03 -.287E-03 -.496E+01 -.509E+02 0.530E+02 0.432E+01 0.547E+02 -.604E+02 0.690E+00 -.377E+01 0.733E+01 0.317E-04 0.385E-03 -.287E-03 0.877E+01 0.885E+02 0.978E+02 -.884E+01 -.964E+02 -.991E+02 0.961E-01 0.785E+01 0.134E+01 -.733E-04 0.143E-03 -.357E-04 0.877E+01 -.885E+02 0.978E+02 -.884E+01 0.964E+02 -.991E+02 0.961E-01 -.785E+01 0.134E+01 -.733E-04 -.143E-03 -.357E-04 -.150E+02 0.279E+01 0.141E+02 0.184E+02 -.161E+01 -.811E+01 -.347E+01 -.121E+01 -.595E+01 -.251E-03 -.311E-03 -.569E-03 -.150E+02 -.279E+01 0.141E+02 0.184E+02 0.161E+01 -.811E+01 -.347E+01 0.121E+01 -.595E+01 -.251E-03 0.311E-03 -.569E-03 -.357E+02 -.572E-12 -.218E+03 0.366E+02 -.196E-12 0.227E+03 -.847E+00 0.000E+00 -.848E+01 0.160E-03 0.300E-12 0.397E-05 -.936E+02 0.929E-14 -.548E+02 0.101E+03 -.243E-12 0.513E+02 -.775E+01 0.000E+00 0.360E+01 0.138E-03 0.237E-12 0.604E-04 0.437E+02 0.110E-12 0.529E+02 -.465E+02 -.367E-12 -.605E+02 0.274E+01 0.000E+00 0.762E+01 -.358E-04 -.261E-12 -.224E-03 -.397E+02 -.614E-12 -.179E+03 0.406E+02 -.335E-12 0.186E+03 -.906E+00 0.000E+00 -.695E+01 -.114E-03 -.168E-12 -.872E-03 0.933E+02 0.248E-13 -.115E+03 -.100E+03 -.103E-12 0.121E+03 0.666E+01 0.000E+00 -.522E+01 -.178E-03 -.266E-12 -.520E-04 -.105E+03 0.234E-12 -.540E+02 0.113E+03 -.128E-12 0.504E+02 -.767E+01 0.000E+00 0.366E+01 -.507E-03 -.167E-12 -.133E-03 -.505E+02 0.220E+02 0.966E+02 0.555E+02 -.244E+02 -.928E+02 -.507E+01 0.235E+01 -.380E+01 -.784E-04 0.144E-03 -.104E-03 -.505E+02 -.220E+02 0.966E+02 0.555E+02 0.244E+02 -.928E+02 -.507E+01 -.235E+01 -.380E+01 -.784E-04 -.144E-03 -.104E-03 0.200E+02 0.491E+02 0.193E+03 -.221E+02 -.553E+02 -.197E+03 0.210E+01 0.611E+01 0.398E+01 -.337E-04 0.596E-04 -.134E-03 0.200E+02 -.491E+02 0.193E+03 -.221E+02 0.553E+02 -.197E+03 0.210E+01 -.611E+01 0.398E+01 -.337E-04 -.596E-04 -.134E-03 0.631E+02 -.194E+02 -.165E+03 -.699E+02 0.176E+02 0.169E+03 0.671E+01 0.183E+01 -.433E+01 -.213E-03 -.390E-03 -.641E-04 0.631E+02 0.194E+02 -.165E+03 -.699E+02 -.176E+02 0.169E+03 0.671E+01 -.183E+01 -.433E+01 -.213E-03 0.390E-03 -.641E-04 -.931E+01 -.465E+02 -.163E+03 0.150E+02 0.499E+02 0.166E+03 -.572E+01 -.342E+01 -.390E+01 -.112E-03 -.282E-03 0.450E-04 -.931E+01 0.465E+02 -.163E+03 0.150E+02 -.499E+02 0.166E+03 -.572E+01 0.342E+01 -.390E+01 -.112E-03 0.282E-03 0.450E-04 0.436E+02 0.152E+02 -.191E+03 -.481E+02 -.125E+02 0.197E+03 0.446E+01 -.269E+01 -.632E+01 -.309E-03 -.121E-03 0.423E-04 0.436E+02 -.152E+02 -.191E+03 -.481E+02 0.125E+02 0.197E+03 0.446E+01 0.269E+01 -.632E+01 -.309E-03 0.121E-03 0.423E-04 -.117E+02 0.501E+02 -.133E+03 0.173E+02 -.533E+02 0.135E+03 -.561E+01 0.318E+01 -.213E+01 0.926E-05 -.209E-03 -.147E-03 -.117E+02 -.501E+02 -.133E+03 0.173E+02 0.533E+02 0.135E+03 -.561E+01 -.318E+01 -.213E+01 0.926E-05 0.209E-03 -.147E-03 0.177E+02 0.694E+02 0.167E+03 -.191E+02 -.770E+02 -.169E+03 0.128E+01 0.756E+01 0.169E+01 0.174E-03 0.798E-04 -.238E-03 0.177E+02 -.694E+02 0.167E+03 -.191E+02 0.770E+02 -.169E+03 0.128E+01 -.756E+01 0.169E+01 0.174E-03 -.798E-04 -.238E-03 0.458E+02 -.370E+02 0.197E+03 -.502E+02 0.419E+02 -.202E+03 0.441E+01 -.490E+01 0.435E+01 0.126E-03 0.254E-03 -.240E-03 0.458E+02 0.370E+02 0.197E+03 -.502E+02 -.419E+02 -.202E+03 0.441E+01 0.490E+01 0.435E+01 0.126E-03 -.254E-03 -.240E-03 -.170E+02 0.566E-13 0.146E+03 0.198E+02 -.129E-12 -.153E+03 -.278E+01 0.000E+00 0.679E+01 0.743E-04 0.204E-13 -.349E-03 0.645E+02 0.535E-12 -.206E+03 -.721E+02 -.117E-11 0.210E+03 0.754E+01 0.000E+00 -.389E+01 -.184E-03 -.400E-13 0.344E-03 0.848E+02 -.184E-12 0.521E+02 -.930E+02 -.989E-13 -.527E+02 0.822E+01 0.000E+00 0.561E+00 -.234E-03 0.656E-13 -.184E-03 -.808E+02 0.266E-13 -.210E+03 0.871E+02 -.190E-12 0.216E+03 -.634E+01 0.000E+00 -.567E+01 0.654E-03 -.372E-13 0.321E-03 ----------------------------------------------------------------------------------------------- 0.664E+02 0.595E-10 0.130E+03 -.497E-12 -.115E-12 0.816E-11 -.664E+02 0.000E+00 -.130E+03 0.207E-01 -.119E-10 -.664E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.95295 8.02780 1.54354 0.000586 0.000000 -0.002749 4.45528 8.02780 4.07603 0.005272 0.000000 -0.005482 5.58732 13.20238 4.56389 0.001427 -0.006410 0.008380 5.58732 2.85322 4.56389 0.001427 0.006410 0.008380 0.02086 0.00000 4.20716 0.003153 0.000000 -0.007296 3.41232 0.00000 1.34466 0.003439 0.000000 -0.000072 2.87167 4.94991 2.17752 0.006720 0.002376 0.002013 2.87167 11.10569 2.17752 0.006720 -0.002376 0.002013 8.87689 12.17570 3.26225 0.004338 -0.003321 -0.002113 8.87689 3.87990 3.26225 0.004338 0.003321 -0.002113 1.39780 12.19499 7.97852 -0.001149 -0.001364 0.007023 1.39780 3.86061 7.97852 -0.001149 0.001364 0.007023 8.39319 0.00000 8.23358 0.005380 0.000000 0.000679 3.46100 8.02780 7.97415 -0.009305 0.000000 -0.002249 6.16859 11.79586 8.21066 -0.001639 -0.004166 0.006620 6.16859 4.25974 8.21066 -0.001639 0.004166 0.006620 8.53390 13.35095 6.15854 -0.010048 0.004727 -0.002813 8.53390 2.70465 6.15854 -0.010048 -0.004727 -0.002813 3.78808 10.75281 5.93944 -0.001849 -0.001959 -0.005014 3.78808 5.30279 5.93944 -0.001849 0.001959 -0.005014 8.52484 13.28387 9.90447 0.008132 0.003852 -0.006529 8.52484 2.77173 9.90447 0.008132 -0.003852 -0.006529 3.56876 10.76270 9.81384 -0.000482 -0.020592 0.017247 3.56876 5.29290 9.81384 -0.000482 0.020592 0.017247 1.38048 8.02780 2.77398 -0.001958 0.000000 0.001212 7.55425 8.02780 4.89785 -0.002123 0.000000 -0.001168 2.76528 14.11968 3.69322 0.001671 -0.000097 0.002194 2.76528 1.93592 3.69322 0.001671 0.000097 0.002194 6.45348 0.00000 1.99817 -0.012694 0.000000 0.014142 0.41079 0.00000 1.02770 -0.003878 0.000000 -0.002994 5.69265 5.71293 1.17104 -0.000803 -0.007004 0.010081 5.69265 10.34267 1.17104 -0.000803 0.007004 0.010081 4.76012 11.65330 6.59717 -0.001902 -0.019225 -0.005378 4.76012 4.40230 6.59717 -0.001902 0.019225 -0.005378 9.49989 12.28003 6.44568 -0.003284 0.007299 0.004144 9.49989 3.77557 6.44568 -0.003284 -0.007299 0.004144 7.19354 13.04853 6.66324 0.006768 -0.005542 -0.003423 7.19354 3.00707 6.66324 0.006768 0.005542 -0.003423 9.03220 14.67976 6.61254 -0.001398 -0.000433 0.001346 9.03220 1.37584 6.61254 -0.001398 0.000433 0.001346 3.95195 9.35544 6.39681 0.008472 0.015440 0.001969 3.95195 6.70016 6.39681 0.008472 -0.015440 0.001969 2.38357 11.23503 6.19180 0.007561 0.002706 -0.004223 2.38357 4.82057 6.19180 0.007561 -0.002706 -0.004223 8.42317 13.47825 4.63108 -0.004315 0.000141 -0.000184 8.42317 2.57735 4.63108 -0.004315 -0.000141 -0.000184 4.03739 10.78064 4.45984 -0.002460 0.013217 0.014700 4.03739 5.27496 4.45984 -0.002460 -0.013217 0.014700 1.48346 8.02780 7.12493 0.008684 0.000000 0.010096 7.80821 10.48701 3.19124 -0.016062 0.000638 0.005802 7.80821 5.56859 3.19124 -0.016062 -0.000638 0.005802 2.08867 14.03492 7.10879 -0.000309 -0.008980 0.001690 2.08867 2.02068 7.10879 -0.000309 0.008980 0.001690 7.31597 10.12251 7.50949 -0.004775 0.015643 0.005559 7.31597 5.93309 7.50949 -0.004775 -0.015643 0.005559 0.80768 10.99461 4.00895 0.001432 -0.003347 0.008218 0.80768 5.06099 4.00895 0.001432 0.003347 0.008218 2.97645 11.99258 9.15676 0.004195 0.016723 -0.005010 2.97645 4.06302 9.15676 0.004195 -0.016723 -0.005010 7.74985 12.07037 9.43539 -0.002207 -0.013446 -0.007864 7.74985 3.98523 9.43539 -0.002207 0.013446 -0.007864 0.24681 13.24612 9.21099 -0.003674 -0.011822 -0.002379 0.24681 2.80948 9.21099 -0.003674 0.011822 -0.002379 7.77571 14.50813 9.38083 -0.017225 0.005877 -0.002652 7.77571 1.54747 9.38083 -0.017225 -0.005877 -0.002652 2.85575 9.56735 9.14965 -0.004951 0.006164 0.001297 2.85575 6.48825 9.14965 -0.004951 -0.006164 0.001297 5.00555 10.70976 9.42330 0.000687 -0.000455 -0.003165 5.00555 5.34584 9.42330 0.000687 0.000455 -0.003165 8.64436 13.32740 11.33863 0.001354 0.001752 0.008874 8.64436 2.72820 11.33863 0.001354 -0.001752 0.008874 3.36436 10.74548 11.23575 0.002362 -0.006261 -0.008631 3.36436 5.31012 11.23575 0.002362 0.006261 -0.008631 5.35543 8.02780 8.69012 0.015235 0.000000 0.016902 6.51162 0.00000 7.33195 0.008524 0.000000 0.000607 0.74317 0.00000 8.82504 -0.001855 0.000000 -0.014780 0.58791 2.95862 2.00778 0.004911 -0.006066 0.002460 0.58791 13.09698 2.00778 0.004911 0.006066 0.002460 5.28647 13.62603 8.71846 -0.004880 0.002694 -0.001737 5.28647 2.42957 8.71846 -0.004880 -0.002694 -0.001737 0.42764 10.39170 8.63137 -0.001207 0.003205 -0.004813 0.42764 5.66390 8.63137 -0.001207 -0.003205 -0.004813 7.28771 3.11668 2.07000 -0.004588 0.005240 0.006024 7.28771 12.93892 2.07000 -0.004588 -0.005240 0.006024 5.33576 0.00000 4.81974 -0.010785 0.000000 0.000639 0.92910 0.00000 11.40623 0.003181 0.000000 0.007236 1.25462 8.02780 6.18345 -0.017523 0.000000 0.010695 0.65545 8.02780 7.63392 -0.001549 0.000000 -0.012072 6.95502 10.45187 2.65105 0.015239 -0.007563 -0.003858 6.95502 5.60373 2.65105 0.015239 0.007563 -0.003858 7.76550 9.77283 3.88869 0.008132 0.000468 -0.012916 7.76550 6.28277 3.88869 0.008132 -0.000468 -0.012916 2.39137 13.84387 6.19902 0.001179 0.000262 -0.003329 2.39137 2.21173 6.19902 0.001179 -0.000262 -0.003329 1.19733 14.45365 7.00770 0.004252 0.001332 0.000867 1.19733 1.60195 7.00770 0.004252 -0.001332 0.000867 8.27236 10.24114 7.71465 0.008763 0.003010 0.003029 8.27236 5.81446 7.71465 0.008763 -0.003010 0.003029 7.25779 9.68338 6.64069 0.015504 -0.003496 -0.003464 7.25779 6.37222 6.64069 0.015504 0.003496 -0.003464 0.80182 10.02161 3.85295 0.005791 0.014334 0.010442 0.80182 6.03399 3.85295 0.005791 -0.014334 0.010442 1.32028 11.14782 4.87103 -0.008341 -0.009291 -0.016283 1.32028 4.90778 4.87103 -0.008341 0.009291 -0.016283 5.47309 8.02780 9.65453 -0.003875 0.000000 -0.021369 6.24053 8.02780 8.29633 0.004901 0.000000 -0.009374 6.16451 0.00000 6.41483 -0.004125 0.000000 0.016687 0.89025 0.00000 9.82373 -0.015589 0.000000 -0.019345 5.73568 0.00000 7.91688 0.006138 0.000000 -0.009486 1.61921 0.00000 8.41260 0.004653 0.000000 0.017860 1.34652 2.59937 2.57752 -0.009462 0.003009 -0.006921 1.34652 13.45623 2.57752 -0.009462 -0.003009 -0.006921 0.31548 2.14674 1.49652 -0.000595 0.001130 -0.001836 0.31548 13.90886 1.49652 -0.000595 -0.001130 -0.001836 4.50020 13.41683 9.26673 0.002576 -0.012072 -0.003020 4.50020 2.63877 9.26673 0.002576 0.012072 -0.003020 6.00468 14.06164 9.24893 0.002371 -0.002771 0.000479 6.00468 1.99396 9.24893 0.002371 0.002771 0.000479 9.51275 10.70645 9.40473 -0.002854 -0.001248 0.002693 9.51275 5.34915 9.40473 -0.002854 0.001248 0.002693 1.26611 9.92600 8.97048 0.008103 0.001330 0.001660 1.26611 6.12960 8.97048 0.008103 -0.001330 0.001660 7.11118 2.17033 1.84057 0.001060 -0.007315 0.002205 7.11118 13.88527 1.84057 0.001060 0.007315 0.002205 6.72689 3.71211 1.51627 -0.004804 0.005833 -0.007085 6.72689 12.34349 1.51627 -0.004804 -0.005833 -0.007085 5.68931 0.00000 3.88528 0.000701 0.000000 -0.009446 0.07850 0.00000 11.87645 -0.005821 0.000000 -0.010462 4.36183 0.00000 4.73147 0.006889 0.000000 0.001740 1.63498 0.00000 12.06904 -0.021134 0.000000 0.005091 ----------------------------------------------------------------------------------- total drift: -0.010749 0.000000 -0.008300 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4774551175 eV energy without entropy= -680.4774551175 energy(sigma->0) = -680.47745512 d Force = 0.5586112E-03[ 0.388E-03, 0.729E-03] d Energy = 0.6077805E-03-0.492E-04 d Force = 0.1404484E+01[ 0.141E+01, 0.140E+01] d Ewald = 0.1404483E+01 0.530E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000608 1 .order -0.000559 -0.000729 -0.000388 (g-gl).g = 0.192E-02 g.g = 0.231E-02 gl.gl = 0.271E-02 g(Force) = 0.231E-02 g(Stress)= 0.000E+00 ortho = 0.318E-03 gamma = 0.70717 trial = 0.28737 opt step = 0.42974 (harmonic = 0.61362) maximal distance =0.00258617 next E = -680.477557 (d E = -0.00071) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1103941E-03 (-0.2937774E-02) number of electron 559.9999999 magnetization augmentation part 34.9607519 magnetization free energy = -0.670949116163E+03 energy without entropy= -0.670949116163E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.5970328E-04 (-0.7164464E-04) number of electron 559.9999999 magnetization augmentation part 34.9609469 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0707 1.0707 free energy = -0.670949175866E+03 energy without entropy= -0.670949175866E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.4112742E-05 (-0.2065882E-05) number of electron 559.9999999 magnetization augmentation part 34.9609469 magnetization free energy = -0.670949171753E+03 energy without entropy= -0.670949171753E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0911 2 -39.8072 3 -39.5940 4 -39.5940 5 -39.9253 6 -40.5853 7 -40.4961 8 -40.4961 9 -44.2096 10 -44.2096 11 -42.4057 12 -42.4057 13 -42.3428 14 -42.3699 15 -42.3232 16 -42.3232 17 -99.0897 18 -99.0897 19 -98.7354 20 -98.7354 21 -97.1063 22 -97.1063 23 -97.2169 24 -97.2169 25 -98.1644 26 -98.3629 27 -98.1916 28 -98.1916 29 -98.1003 30 -97.5075 31 -98.1240 32 -98.1240 33 -78.2799 34 -78.2799 35 -78.5445 36 -78.5445 37 -78.5286 38 -78.5286 39 -78.7028 40 -78.7028 41 -78.2811 42 -78.2811 43 -78.4166 44 -78.4166 45 -78.9850 46 -78.9850 47 -78.2602 48 -78.2602 49 -79.3935 50 -80.3013 51 -80.3013 52 -78.9225 53 -78.9225 54 -79.0147 55 -79.0147 56 -79.9826 57 -79.9826 58 -77.0315 59 -77.0315 60 -76.8834 61 -76.8834 62 -76.8321 63 -76.8321 64 -76.9928 65 -76.9928 66 -77.2006 67 -77.2006 68 -76.9354 69 -76.9354 70 -76.1884 71 -76.1884 72 -76.2789 73 -76.2789 74 -78.5351 75 -78.6490 76 -77.9691 77 -80.2112 78 -80.2112 79 -78.1487 80 -78.1487 81 -78.5409 82 -78.5409 83 -80.3708 84 -80.3708 85 -79.5900 86 -77.9302 87 -43.4511 88 -43.2261 89 -43.3125 90 -43.3125 91 -43.5296 92 -43.5296 93 -42.7861 94 -42.7861 95 -42.4279 96 -42.4279 97 -42.4165 98 -42.4165 99 -42.8996 100 -42.8996 101 -43.6320 102 -43.6320 103 -42.6315 104 -42.6315 105 -42.3490 106 -42.4911 107 -42.3618 108 -40.8380 109 -42.5865 110 -42.2659 111 -43.2192 112 -43.2192 113 -43.4026 114 -43.4026 115 -41.7345 116 -41.7345 117 -41.4494 118 -41.4494 119 -42.1657 120 -42.1657 121 -41.3587 122 -41.3587 123 -43.6935 124 -43.6935 125 -43.7926 126 -43.7926 127 -42.9280 128 -41.7180 129 -43.4582 130 -42.0081 E-fermi : -2.6608 XC(G=0): -3.8780 alpha+bet : -3.0568 Fermi energy: -2.6608138705 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7916 2.00000 2 -33.3003 2.00000 3 -33.2182 2.00000 4 -33.2181 2.00000 5 -32.6413 2.00000 6 -32.5344 2.00000 7 -32.3365 2.00000 8 -32.3360 2.00000 9 -27.5204 2.00000 10 -27.5133 2.00000 11 -27.0980 2.00000 12 -27.0900 2.00000 13 -25.5762 2.00000 14 -25.5699 2.00000 15 -25.4542 2.00000 16 -25.4486 2.00000 17 -25.0028 2.00000 18 -25.0010 2.00000 19 -24.7911 2.00000 20 -24.7880 2.00000 21 -24.7573 2.00000 22 -24.7554 2.00000 23 -24.4980 2.00000 24 -24.4963 2.00000 25 -24.2630 2.00000 26 -24.1092 2.00000 27 -23.7483 2.00000 28 -23.7179 2.00000 29 -23.6922 2.00000 30 -23.6765 2.00000 31 -23.4100 2.00000 32 -23.3573 2.00000 33 -23.3485 2.00000 34 -23.3211 2.00000 35 -23.3158 2.00000 36 -23.2593 2.00000 37 -23.2080 2.00000 38 -23.1928 2.00000 39 -23.1016 2.00000 40 -23.0945 2.00000 41 -23.0227 2.00000 42 -22.9643 2.00000 43 -22.9014 2.00000 44 -22.8849 2.00000 45 -22.8349 2.00000 46 -22.7661 2.00000 47 -22.7646 2.00000 48 -22.7480 2.00000 49 -22.7450 2.00000 50 -22.3900 2.00000 51 -21.5033 2.00000 52 -21.4935 2.00000 53 -21.4197 2.00000 54 -21.4127 2.00000 55 -21.3631 2.00000 56 -21.3457 2.00000 57 -21.3276 2.00000 58 -21.3104 2.00000 59 -21.2706 2.00000 60 -21.2593 2.00000 61 -21.2434 2.00000 62 -21.2289 2.00000 63 -17.9921 2.00000 64 -17.8938 2.00000 65 -17.8248 2.00000 66 -17.7755 2.00000 67 -17.7589 2.00000 68 -17.6715 2.00000 69 -17.6537 2.00000 70 -17.3085 2.00000 71 -17.2322 2.00000 72 -17.1778 2.00000 73 -17.1397 2.00000 74 -16.8282 2.00000 75 -16.7823 2.00000 76 -16.7613 2.00000 77 -16.7350 2.00000 78 -16.7200 2.00000 79 -16.7115 2.00000 80 -16.6475 2.00000 81 -16.6459 2.00000 82 -16.5390 2.00000 83 -16.1683 2.00000 84 -16.1574 2.00000 85 -16.0695 2.00000 86 -16.0686 2.00000 87 -16.0349 2.00000 88 -16.0162 2.00000 89 -15.8983 2.00000 90 -15.8808 2.00000 91 -15.8591 2.00000 92 -15.8509 2.00000 93 -15.8397 2.00000 94 -15.8347 2.00000 95 -13.4850 2.00000 96 -13.3293 2.00000 97 -13.2024 2.00000 98 -13.1212 2.00000 99 -13.0019 2.00000 100 -12.8273 2.00000 101 -12.6491 2.00000 102 -12.5521 2.00000 103 -12.4066 2.00000 104 -12.3578 2.00000 105 -12.2353 2.00000 106 -12.2201 2.00000 107 -12.1919 2.00000 108 -12.0512 2.00000 109 -11.8441 2.00000 110 -11.8344 2.00000 111 -11.7379 2.00000 112 -11.6750 2.00000 113 -11.6622 2.00000 114 -11.6062 2.00000 115 -11.5451 2.00000 116 -11.3508 2.00000 117 -11.3219 2.00000 118 -11.1653 2.00000 119 -11.0981 2.00000 120 -11.0305 2.00000 121 -10.9677 2.00000 122 -10.9565 2.00000 123 -10.8947 2.00000 124 -10.8477 2.00000 125 -10.7649 2.00000 126 -10.7552 2.00000 127 -10.7031 2.00000 128 -10.6608 2.00000 129 -10.5933 2.00000 130 -10.5858 2.00000 131 -10.5001 2.00000 132 -10.4152 2.00000 133 -10.4052 2.00000 134 -10.2102 2.00000 135 -10.1665 2.00000 136 -10.1005 2.00000 137 -10.0856 2.00000 138 -10.0490 2.00000 139 -9.9568 2.00000 140 -9.9291 2.00000 141 -9.6980 2.00000 142 -9.6595 2.00000 143 -9.5439 2.00000 144 -9.4184 2.00000 145 -9.3712 2.00000 146 -9.3705 2.00000 147 -9.3455 2.00000 148 -9.2779 2.00000 149 -9.2436 2.00000 150 -8.9937 2.00000 151 -8.9694 2.00000 152 -8.9080 2.00000 153 -8.8932 2.00000 154 -8.6975 2.00000 155 -8.3973 2.00000 156 -8.3632 2.00000 157 -8.3437 2.00000 158 -8.3153 2.00000 159 -8.2213 2.00000 160 -8.1684 2.00000 161 -8.0515 2.00000 162 -8.0063 2.00000 163 -7.9669 2.00000 164 -7.9012 2.00000 165 -7.8943 2.00000 166 -7.8423 2.00000 167 -7.8082 2.00000 168 -7.7757 2.00000 169 -7.7460 2.00000 170 -7.6660 2.00000 171 -7.6654 2.00000 172 -7.5858 2.00000 173 -7.5102 2.00000 174 -7.4560 2.00000 175 -7.4481 2.00000 176 -7.3376 2.00000 177 -7.3315 2.00000 178 -7.2912 2.00000 179 -7.2895 2.00000 180 -7.2430 2.00000 181 -7.2294 2.00000 182 -7.2000 2.00000 183 -7.1814 2.00000 184 -7.1095 2.00000 185 -7.0728 2.00000 186 -7.0674 2.00000 187 -7.0051 2.00000 188 -6.9853 2.00000 189 -6.9301 2.00000 190 -6.9075 2.00000 191 -6.9038 2.00000 192 -6.8354 2.00000 193 -6.7635 2.00000 194 -6.7086 2.00000 195 -6.7059 2.00000 196 -6.6487 2.00000 197 -6.6131 2.00000 198 -6.5389 2.00000 199 -6.4502 2.00000 200 -6.4355 2.00000 201 -6.4173 2.00000 202 -6.3381 2.00000 203 -6.2421 2.00000 204 -6.2225 2.00000 205 -6.1991 2.00000 206 -6.1253 2.00000 207 -6.1180 2.00000 208 -6.0885 2.00000 209 -6.0772 2.00000 210 -6.0649 2.00000 211 -6.0506 2.00000 212 -6.0221 2.00000 213 -6.0161 2.00000 214 -6.0114 2.00000 215 -6.0069 2.00000 216 -5.9720 2.00000 217 -5.9452 2.00000 218 -5.9376 2.00000 219 -5.9122 2.00000 220 -5.8854 2.00000 221 -5.8818 2.00000 222 -5.8801 2.00000 223 -5.8229 2.00000 224 -5.8076 2.00000 225 -5.7809 2.00000 226 -5.7780 2.00000 227 -5.7556 2.00000 228 -5.7360 2.00000 229 -5.6970 2.00000 230 -5.6857 2.00000 231 -5.6576 2.00000 232 -5.6382 2.00000 233 -5.6313 2.00000 234 -5.5434 2.00000 235 -5.5198 2.00000 236 -5.4676 2.00000 237 -5.4137 2.00000 238 -5.3234 2.00000 239 -5.2929 2.00000 240 -5.2606 2.00000 241 -5.2144 2.00000 242 -5.1897 2.00000 243 -5.1627 2.00000 244 -5.1465 2.00000 245 -5.1376 2.00000 246 -5.1028 2.00000 247 -5.0947 2.00000 248 -5.0852 2.00000 249 -5.0628 2.00000 250 -5.0436 2.00000 251 -5.0240 2.00000 252 -5.0156 2.00000 253 -4.9945 2.00000 254 -4.9910 2.00000 255 -4.9741 2.00000 256 -4.9249 2.00000 257 -4.8786 2.00000 258 -4.8265 2.00000 259 -4.8117 2.00000 260 -4.7908 2.00000 261 -4.7875 2.00000 262 -4.7393 2.00000 263 -4.7327 2.00000 264 -4.7047 2.00000 265 -4.6798 2.00000 266 -4.5762 2.00000 267 -4.4561 2.00000 268 -4.3331 2.00000 269 -3.9044 2.00000 270 -3.7334 2.00000 271 -3.6056 2.00000 272 -3.4664 2.00000 273 -3.1431 2.00000 274 -3.0895 2.00000 275 -3.0876 2.00000 276 -3.0593 2.00000 277 -3.0282 2.00000 278 -2.9468 2.00000 279 -2.9210 2.00000 280 -2.9021 2.00000 281 -0.5630 0.00000 282 0.2194 0.00000 283 0.2561 0.00000 284 0.6956 0.00000 285 1.1211 0.00000 286 1.1783 0.00000 287 1.1984 0.00000 288 1.3633 0.00000 289 1.4615 0.00000 290 1.5459 0.00000 291 1.7289 0.00000 292 1.7571 0.00000 293 1.8147 0.00000 294 1.8538 0.00000 295 1.9799 0.00000 296 2.0446 0.00000 297 2.0864 0.00000 298 2.1818 0.00000 299 2.2354 0.00000 300 2.2584 0.00000 301 2.3515 0.00000 302 2.3816 0.00000 303 2.4377 0.00000 304 2.4707 0.00000 305 2.5763 0.00000 306 2.6353 0.00000 307 2.6938 0.00000 308 2.7785 0.00000 309 2.7900 0.00000 310 2.8014 0.00000 311 2.8534 0.00000 312 2.8698 0.00000 313 2.9038 0.00000 314 2.9640 0.00000 315 3.0516 0.00000 316 3.0528 0.00000 317 3.1385 0.00000 318 3.1661 0.00000 319 3.1798 0.00000 320 3.1950 0.00000 321 3.2863 0.00000 322 3.2900 0.00000 323 3.3370 0.00000 324 3.3786 0.00000 325 3.4203 0.00000 326 3.4255 0.00000 327 3.5005 0.00000 328 3.5071 0.00000 329 3.5503 0.00000 330 3.5505 0.00000 331 3.6106 0.00000 332 3.6702 0.00000 333 3.6711 0.00000 334 3.7210 0.00000 335 3.7232 0.00000 336 3.7542 0.00000 337 3.7852 0.00000 338 3.8259 0.00000 339 3.8737 0.00000 340 3.8899 0.00000 341 3.9348 0.00000 342 3.9366 0.00000 343 3.9838 0.00000 344 4.0137 0.00000 345 4.0219 0.00000 346 4.0450 0.00000 347 4.0545 0.00000 348 4.0836 0.00000 349 4.1189 0.00000 350 4.1364 0.00000 351 4.1743 0.00000 352 4.1766 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7916 2.00000 2 -33.3003 2.00000 3 -33.2182 2.00000 4 -33.2181 2.00000 5 -32.6413 2.00000 6 -32.5344 2.00000 7 -32.3365 2.00000 8 -32.3360 2.00000 9 -27.5203 2.00000 10 -27.5132 2.00000 11 -27.0982 2.00000 12 -27.0901 2.00000 13 -25.5755 2.00000 14 -25.5692 2.00000 15 -25.4549 2.00000 16 -25.4493 2.00000 17 -25.0029 2.00000 18 -25.0011 2.00000 19 -24.7911 2.00000 20 -24.7881 2.00000 21 -24.7573 2.00000 22 -24.7555 2.00000 23 -24.4976 2.00000 24 -24.4959 2.00000 25 -24.2630 2.00000 26 -24.1093 2.00000 27 -23.7476 2.00000 28 -23.7173 2.00000 29 -23.6945 2.00000 30 -23.6784 2.00000 31 -23.4094 2.00000 32 -23.3563 2.00000 33 -23.3459 2.00000 34 -23.3220 2.00000 35 -23.3150 2.00000 36 -23.2588 2.00000 37 -23.2081 2.00000 38 -23.1930 2.00000 39 -23.0992 2.00000 40 -23.0933 2.00000 41 -23.0227 2.00000 42 -22.9654 2.00000 43 -22.9038 2.00000 44 -22.8864 2.00000 45 -22.8348 2.00000 46 -22.7657 2.00000 47 -22.7642 2.00000 48 -22.7486 2.00000 49 -22.7458 2.00000 50 -22.3900 2.00000 51 -21.5006 2.00000 52 -21.4909 2.00000 53 -21.4096 2.00000 54 -21.4053 2.00000 55 -21.3657 2.00000 56 -21.3455 2.00000 57 -21.3365 2.00000 58 -21.3189 2.00000 59 -21.2720 2.00000 60 -21.2610 2.00000 61 -21.2433 2.00000 62 -21.2290 2.00000 63 -17.9954 2.00000 64 -17.8937 2.00000 65 -17.8249 2.00000 66 -17.7692 2.00000 67 -17.7594 2.00000 68 -17.6820 2.00000 69 -17.6601 2.00000 70 -17.3081 2.00000 71 -17.2319 2.00000 72 -17.1470 2.00000 73 -17.1376 2.00000 74 -16.8282 2.00000 75 -16.7820 2.00000 76 -16.7612 2.00000 77 -16.7343 2.00000 78 -16.7202 2.00000 79 -16.7132 2.00000 80 -16.6464 2.00000 81 -16.6453 2.00000 82 -16.5596 2.00000 83 -16.1674 2.00000 84 -16.1580 2.00000 85 -16.0708 2.00000 86 -16.0691 2.00000 87 -16.0355 2.00000 88 -16.0161 2.00000 89 -15.8976 2.00000 90 -15.8811 2.00000 91 -15.8590 2.00000 92 -15.8490 2.00000 93 -15.8405 2.00000 94 -15.8348 2.00000 95 -13.4364 2.00000 96 -13.2787 2.00000 97 -13.1939 2.00000 98 -13.1259 2.00000 99 -13.0612 2.00000 100 -12.9092 2.00000 101 -12.6456 2.00000 102 -12.5517 2.00000 103 -12.4034 2.00000 104 -12.3556 2.00000 105 -12.2372 2.00000 106 -12.2199 2.00000 107 -12.1922 2.00000 108 -12.0485 2.00000 109 -11.8712 2.00000 110 -11.8652 2.00000 111 -11.7554 2.00000 112 -11.6641 2.00000 113 -11.6268 2.00000 114 -11.5339 2.00000 115 -11.5293 2.00000 116 -11.3429 2.00000 117 -11.3285 2.00000 118 -11.1918 2.00000 119 -11.1093 2.00000 120 -11.0704 2.00000 121 -10.9384 2.00000 122 -10.9050 2.00000 123 -10.8990 2.00000 124 -10.8518 2.00000 125 -10.8006 2.00000 126 -10.7994 2.00000 127 -10.7436 2.00000 128 -10.6604 2.00000 129 -10.5800 2.00000 130 -10.5734 2.00000 131 -10.4493 2.00000 132 -10.4230 2.00000 133 -10.3824 2.00000 134 -10.1739 2.00000 135 -10.1626 2.00000 136 -10.0958 2.00000 137 -10.0899 2.00000 138 -10.0517 2.00000 139 -9.9696 2.00000 140 -9.9246 2.00000 141 -9.7169 2.00000 142 -9.6818 2.00000 143 -9.5539 2.00000 144 -9.4211 2.00000 145 -9.4099 2.00000 146 -9.3506 2.00000 147 -9.3179 2.00000 148 -9.2740 2.00000 149 -9.1351 2.00000 150 -9.0402 2.00000 151 -8.9772 2.00000 152 -8.9521 2.00000 153 -8.8886 2.00000 154 -8.6729 2.00000 155 -8.4471 2.00000 156 -8.4025 2.00000 157 -8.3669 2.00000 158 -8.2986 2.00000 159 -8.2151 2.00000 160 -8.1652 2.00000 161 -7.9903 2.00000 162 -7.9854 2.00000 163 -7.9605 2.00000 164 -7.9557 2.00000 165 -7.9184 2.00000 166 -7.8448 2.00000 167 -7.7740 2.00000 168 -7.7679 2.00000 169 -7.7379 2.00000 170 -7.6479 2.00000 171 -7.6396 2.00000 172 -7.5738 2.00000 173 -7.4993 2.00000 174 -7.4905 2.00000 175 -7.4762 2.00000 176 -7.4143 2.00000 177 -7.3965 2.00000 178 -7.2883 2.00000 179 -7.2383 2.00000 180 -7.2174 2.00000 181 -7.1764 2.00000 182 -7.1589 2.00000 183 -7.1244 2.00000 184 -7.0828 2.00000 185 -7.0626 2.00000 186 -7.0514 2.00000 187 -7.0273 2.00000 188 -6.9401 2.00000 189 -6.9394 2.00000 190 -6.8953 2.00000 191 -6.8923 2.00000 192 -6.8235 2.00000 193 -6.8196 2.00000 194 -6.7218 2.00000 195 -6.7210 2.00000 196 -6.6947 2.00000 197 -6.6695 2.00000 198 -6.5365 2.00000 199 -6.4487 2.00000 200 -6.4065 2.00000 201 -6.3522 2.00000 202 -6.3072 2.00000 203 -6.2765 2.00000 204 -6.2235 2.00000 205 -6.1903 2.00000 206 -6.1469 2.00000 207 -6.1133 2.00000 208 -6.0805 2.00000 209 -6.0506 2.00000 210 -6.0470 2.00000 211 -6.0298 2.00000 212 -6.0272 2.00000 213 -6.0207 2.00000 214 -6.0011 2.00000 215 -5.9947 2.00000 216 -5.9901 2.00000 217 -5.9761 2.00000 218 -5.9538 2.00000 219 -5.9259 2.00000 220 -5.9138 2.00000 221 -5.8692 2.00000 222 -5.8665 2.00000 223 -5.8519 2.00000 224 -5.8068 2.00000 225 -5.7930 2.00000 226 -5.7765 2.00000 227 -5.7616 2.00000 228 -5.7482 2.00000 229 -5.7112 2.00000 230 -5.6925 2.00000 231 -5.6794 2.00000 232 -5.6313 2.00000 233 -5.6108 2.00000 234 -5.5070 2.00000 235 -5.4916 2.00000 236 -5.4635 2.00000 237 -5.4002 2.00000 238 -5.3419 2.00000 239 -5.2851 2.00000 240 -5.2772 2.00000 241 -5.1936 2.00000 242 -5.1857 2.00000 243 -5.1734 2.00000 244 -5.1643 2.00000 245 -5.1574 2.00000 246 -5.1196 2.00000 247 -5.1164 2.00000 248 -5.1009 2.00000 249 -5.0839 2.00000 250 -5.0525 2.00000 251 -5.0448 2.00000 252 -5.0222 2.00000 253 -5.0149 2.00000 254 -4.9672 2.00000 255 -4.9207 2.00000 256 -4.9127 2.00000 257 -4.8849 2.00000 258 -4.8766 2.00000 259 -4.8208 2.00000 260 -4.8030 2.00000 261 -4.7801 2.00000 262 -4.7490 2.00000 263 -4.7347 2.00000 264 -4.7070 2.00000 265 -4.6878 2.00000 266 -4.5730 2.00000 267 -4.4551 2.00000 268 -4.3357 2.00000 269 -3.8558 2.00000 270 -3.6923 2.00000 271 -3.6470 2.00000 272 -3.5077 2.00000 273 -3.1459 2.00000 274 -3.0924 2.00000 275 -3.0857 2.00000 276 -3.0649 2.00000 277 -3.0071 2.00000 278 -2.9365 2.00000 279 -2.9348 2.00000 280 -2.9133 2.00000 281 -0.0706 0.00000 282 -0.0402 0.00000 283 0.5445 0.00000 284 0.7180 0.00000 285 0.7502 0.00000 286 0.9025 0.00000 287 0.9287 0.00000 288 1.2202 0.00000 289 1.6092 0.00000 290 1.7067 0.00000 291 1.7248 0.00000 292 1.7682 0.00000 293 1.8651 0.00000 294 1.8912 0.00000 295 1.9785 0.00000 296 2.0754 0.00000 297 2.1185 0.00000 298 2.1461 0.00000 299 2.2243 0.00000 300 2.3480 0.00000 301 2.3732 0.00000 302 2.4225 0.00000 303 2.5111 0.00000 304 2.5546 0.00000 305 2.5899 0.00000 306 2.6359 0.00000 307 2.6897 0.00000 308 2.6921 0.00000 309 2.7713 0.00000 310 2.7949 0.00000 311 2.8307 0.00000 312 2.8923 0.00000 313 2.9166 0.00000 314 2.9984 0.00000 315 3.0318 0.00000 316 3.0841 0.00000 317 3.1645 0.00000 318 3.1714 0.00000 319 3.2161 0.00000 320 3.2259 0.00000 321 3.2344 0.00000 322 3.2613 0.00000 323 3.2742 0.00000 324 3.3584 0.00000 325 3.3903 0.00000 326 3.4211 0.00000 327 3.4503 0.00000 328 3.4738 0.00000 329 3.5296 0.00000 330 3.5840 0.00000 331 3.6050 0.00000 332 3.6463 0.00000 333 3.6664 0.00000 334 3.7266 0.00000 335 3.7495 0.00000 336 3.7551 0.00000 337 3.7741 0.00000 338 3.7973 0.00000 339 3.8024 0.00000 340 3.8129 0.00000 341 3.8656 0.00000 342 3.9001 0.00000 343 3.9084 0.00000 344 3.9280 0.00000 345 3.9677 0.00000 346 4.0476 0.00000 347 4.0493 0.00000 348 4.0801 0.00000 349 4.1083 0.00000 350 4.1158 0.00000 351 4.1590 0.00000 352 4.1665 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.093 -0.000 0.001 -0.001 -0.000 0.001 -0.001 -1.093 -1.337 -0.000 0.003 -0.002 -0.000 0.003 -0.001 -0.000 -0.000 -18.260 -0.000 -0.000 -17.961 -0.000 -0.000 0.001 0.003 -0.000 -18.265 0.007 -0.000 -17.966 0.007 -0.001 -0.002 -0.000 0.007 -18.257 -0.000 0.007 -17.958 -0.000 -0.000 -17.961 -0.000 -0.000 -17.659 -0.000 -0.000 0.001 0.003 -0.000 -17.966 0.007 -0.000 -17.664 0.007 -0.001 -0.001 -0.000 0.007 -17.958 -0.000 0.007 -17.657 -0.000 -0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.000 -0.000 0.002 -0.000 0.000 0.002 -0.000 0.000 -0.003 -0.001 0.000 0.003 0.001 0.000 0.003 0.001 0.006 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.021 0.000 -0.048 0.021 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.196 0.000 -0.224 0.088 0.000 0.190 -0.074 0.000 0.000 -0.008 0.008 0.001 0.000 0.000 3.147 0.000 0.000 -1.135 0.000 0.000 0.056 -0.039 0.000 0.000 0.000 0.047 -0.224 0.000 2.604 0.367 0.000 -0.657 -0.295 0.000 0.000 -0.038 0.005 0.008 -0.021 0.088 0.000 0.367 3.167 0.000 -0.295 -1.135 0.000 0.000 -0.015 -0.026 -0.026 0.000 0.000 -1.135 0.000 0.000 1.134 0.000 0.000 -0.049 0.032 0.000 0.000 0.000 -0.048 0.190 0.000 -0.657 -0.295 0.000 0.719 0.226 0.000 0.000 0.030 -0.003 -0.007 0.021 -0.074 0.000 -0.295 -1.135 0.000 0.226 1.114 0.000 0.000 0.012 0.020 0.025 0.000 0.000 0.056 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.039 0.000 0.000 0.032 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.038 -0.015 0.000 0.030 0.012 0.000 0.000 0.005 -0.001 -0.001 -0.004 0.008 0.000 0.005 -0.026 0.000 -0.003 0.020 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.008 -0.026 0.000 -0.007 0.025 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130526 Edisp (eV): -9.52845 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127409.53068126717.28225************ -0.00000 -0.00000 709.86853 Hartree136414.70930136409.31890************ -0.00000 -0.00000 440.24491 E(xc) -2505.55954 -2509.40379 -2506.56210 -0.00000 0.00000 2.13410 Local ************************254704.87181 0.00000 0.00000 -1100.73976 n-local -683.06488 -691.85020 -680.67199 -0.00000 -0.00000 -2.74292 augment 154.40388 170.07197 155.98440 0.00000 0.00000 -2.61642 Kinetic 10155.13054 10374.52849 10178.63526 -0.00000 0.00000 -46.58067 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.70893 -11.20426 -8.36089 -0.00000 -0.00000 0.41633 ------------------------------------------------------------------------------------- Total -5.44985 -5.88651 -3.91098 0.00000 0.00000 -0.01591 in kB -2.26556 -2.44708 -1.62583 0.00000 0.00000 -0.00661 external pressure = -2.11 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.602E+02 -.595E-12 0.133E+04 0.596E+02 0.171E-12 -.133E+04 0.587E+00 0.000E+00 -.137E+01 -.117E-02 -.704E-12 0.396E-02 -.510E+02 -.850E-12 0.873E+03 0.505E+02 0.727E-12 -.870E+03 0.525E+00 0.000E+00 -.318E+01 -.179E-03 -.194E-11 0.151E-02 0.864E+02 -.651E+02 0.669E+03 -.866E+02 0.646E+02 -.666E+03 0.129E+00 0.406E+00 -.241E+01 -.127E-03 -.199E-02 -.282E-02 0.864E+02 0.651E+02 0.669E+03 -.866E+02 -.646E+02 -.666E+03 0.129E+00 -.406E+00 -.241E+01 -.127E-03 0.199E-02 -.282E-02 -.831E+02 -.159E-11 0.773E+03 0.827E+02 -.475E-12 -.773E+03 0.332E+00 0.000E+00 -.607E+00 0.131E-02 -.454E-12 -.900E-03 -.606E+02 -.708E-12 0.135E+04 0.593E+02 -.170E-12 -.134E+04 0.131E+01 0.000E+00 -.254E+01 -.142E-02 -.520E-12 -.227E-02 -.638E+01 -.445E+02 0.135E+04 0.751E+01 0.450E+02 -.135E+04 -.103E+01 -.441E+00 -.306E+01 -.285E-02 0.123E-02 0.538E-03 -.638E+01 0.445E+02 0.135E+04 0.751E+01 -.450E+02 -.135E+04 -.103E+01 0.441E+00 -.306E+01 -.285E-02 -.123E-02 0.538E-03 -.468E+01 0.212E+02 0.230E+03 0.440E+01 -.206E+02 -.229E+03 0.293E+00 -.647E+00 -.108E+01 0.388E-03 -.748E-03 -.492E-03 -.468E+01 -.212E+02 0.230E+03 0.440E+01 0.206E+02 -.229E+03 0.293E+00 0.647E+00 -.108E+01 0.388E-03 0.748E-03 -.492E-03 -.138E+02 0.638E+01 -.130E+03 0.138E+02 -.577E+01 0.132E+03 0.581E-01 -.598E+00 -.191E+01 0.281E-03 -.409E-03 -.351E-03 -.138E+02 -.638E+01 -.130E+03 0.138E+02 0.577E+01 0.132E+03 0.581E-01 0.598E+00 -.191E+01 0.281E-03 0.409E-03 -.351E-03 0.113E+02 0.269E-12 -.152E+03 -.116E+02 -.250E-12 0.153E+03 0.297E+00 0.000E+00 -.156E+01 0.920E-03 0.841E-12 -.119E-03 0.533E+01 -.156E-12 -.136E+03 -.498E+01 -.345E-11 0.137E+03 -.362E+00 0.000E+00 -.123E+01 -.919E-04 -.467E-12 -.637E-03 -.693E+00 0.195E+02 -.151E+03 0.423E+00 -.194E+02 0.153E+03 0.259E+00 -.127E+00 -.189E+01 -.338E-03 -.103E-02 0.116E-03 -.693E+00 -.195E+02 -.151E+03 0.423E+00 0.194E+02 0.153E+03 0.259E+00 0.127E+00 -.189E+01 -.338E-03 0.103E-02 0.116E-03 0.623E+01 0.273E+02 0.783E+02 -.646E+01 -.293E+02 -.742E+02 0.219E+00 0.204E+01 -.411E+01 0.199E-02 -.200E-03 -.296E-02 0.623E+01 -.273E+02 0.783E+02 -.646E+01 0.293E+02 -.742E+02 0.219E+00 -.204E+01 -.411E+01 0.199E-02 0.200E-03 -.296E-02 -.327E+01 0.127E+02 0.109E+03 0.459E+01 -.134E+02 -.108E+03 -.130E+01 0.656E+00 -.547E+00 -.960E-03 -.146E-02 0.702E-03 -.327E+01 -.127E+02 0.109E+03 0.459E+01 0.134E+02 -.108E+03 -.130E+01 -.656E+00 -.547E+00 -.960E-03 0.146E-02 0.702E-03 0.221E+02 0.435E+02 -.859E+03 -.205E+02 -.441E+02 0.866E+03 -.164E+01 0.517E+00 -.687E+01 0.140E-02 -.166E-02 0.166E-02 0.221E+02 -.435E+02 -.859E+03 -.205E+02 0.441E+02 0.866E+03 -.164E+01 -.517E+00 -.687E+01 0.140E-02 0.166E-02 0.166E-02 -.826E+01 0.160E+02 -.845E+03 0.904E+01 -.147E+02 0.853E+03 -.820E+00 -.136E+01 -.768E+01 -.229E-03 0.142E-02 -.491E-02 -.826E+01 -.160E+02 -.845E+03 0.904E+01 0.147E+02 0.853E+03 -.820E+00 0.136E+01 -.768E+01 -.229E-03 -.142E-02 -.491E-02 0.118E+02 -.297E-11 0.866E+03 -.116E+02 0.310E-12 -.866E+03 -.167E+00 0.000E+00 0.126E+00 -.134E-02 0.325E-12 0.445E-02 -.640E+02 0.723E-11 0.287E+03 0.641E+02 0.523E-12 -.287E+03 -.144E+00 0.000E+00 -.782E+00 0.913E-04 -.111E-11 -.157E-02 -.488E+02 -.546E+02 0.622E+03 0.492E+02 0.548E+02 -.621E+03 -.331E+00 -.235E+00 -.692E+00 -.148E-02 -.113E-02 -.188E-02 -.488E+02 0.546E+02 0.622E+03 0.492E+02 -.548E+02 -.621E+03 -.331E+00 0.235E+00 -.692E+00 -.148E-02 0.113E-02 -.188E-02 0.132E+02 0.192E-11 0.100E+04 -.126E+02 -.168E-12 -.100E+04 -.626E+00 0.000E+00 0.578E+00 0.332E-02 -.255E-11 -.519E-02 0.280E+02 0.128E-11 0.110E+04 -.285E+02 -.135E-12 -.110E+04 0.554E+00 0.000E+00 0.615E+00 0.119E-02 -.190E-11 -.101E-02 0.483E+02 -.328E+02 0.110E+04 -.488E+02 0.332E+02 -.110E+04 0.527E+00 -.415E+00 0.104E+01 0.256E-02 0.776E-03 -.802E-03 0.483E+02 0.328E+02 0.110E+04 -.488E+02 -.332E+02 -.110E+04 0.527E+00 0.415E+00 0.104E+01 0.256E-02 -.776E-03 -.802E-03 -.145E+03 -.136E+03 -.143E+03 0.171E+03 0.165E+03 0.161E+03 -.261E+02 -.283E+02 -.183E+02 -.817E-02 0.182E-02 -.800E-03 -.145E+03 0.136E+03 -.143E+03 0.171E+03 -.165E+03 0.161E+03 -.261E+02 0.283E+02 -.183E+02 -.817E-02 -.182E-02 -.800E-03 -.128E+03 0.246E+03 -.301E+02 0.155E+03 -.282E+03 0.359E+02 -.272E+02 0.359E+02 -.580E+01 0.492E-02 -.736E-02 -.264E-02 -.128E+03 -.246E+03 -.301E+02 0.155E+03 0.282E+03 0.359E+02 -.272E+02 -.359E+02 -.580E+01 0.492E-02 0.736E-02 -.264E-02 0.234E+03 0.651E+02 -.131E+03 -.277E+03 -.718E+02 0.146E+03 0.425E+02 0.672E+01 -.160E+02 -.264E-02 0.333E-02 -.464E-02 0.234E+03 -.651E+02 -.131E+03 -.277E+03 0.718E+02 0.146E+03 0.425E+02 -.672E+01 -.160E+02 -.264E-02 -.333E-02 -.464E-02 -.879E+02 -.200E+03 -.852E+02 0.102E+03 0.238E+03 0.968E+02 -.139E+02 -.381E+02 -.116E+02 0.435E-02 -.488E-04 -.288E-02 -.879E+02 0.200E+03 -.852E+02 0.102E+03 -.238E+03 0.968E+02 -.139E+02 0.381E+02 -.116E+02 0.435E-02 0.488E-04 -.288E-02 -.559E+02 0.216E+03 -.592E+02 0.628E+02 -.256E+03 0.704E+02 -.694E+01 0.402E+02 -.113E+02 0.635E-02 0.158E-02 0.558E-03 -.559E+02 -.216E+03 -.592E+02 0.628E+02 0.256E+03 0.704E+02 -.694E+01 -.402E+02 -.113E+02 0.635E-02 -.158E-02 0.558E-03 0.199E+03 -.382E+02 0.115E+02 -.237E+03 0.506E+02 -.436E+01 0.372E+02 -.124E+02 -.714E+01 -.762E-02 -.598E-02 0.394E-02 0.199E+03 0.382E+02 0.115E+02 -.237E+03 -.506E+02 -.436E+01 0.372E+02 0.124E+02 -.714E+01 -.762E-02 0.598E-02 0.394E-02 0.167E+02 -.186E+02 0.610E+03 -.220E+02 0.290E+02 -.643E+03 0.528E+01 -.104E+02 0.329E+02 0.482E-03 0.302E-02 0.124E-02 0.167E+02 0.186E+02 0.610E+03 -.220E+02 -.290E+02 -.643E+03 0.528E+01 0.104E+02 0.329E+02 0.482E-03 -.302E-02 0.124E-02 -.692E+02 0.175E+02 0.654E+03 0.771E+02 -.165E+02 -.695E+03 -.796E+01 -.106E+01 0.412E+02 0.211E-03 -.559E-02 0.139E-02 -.692E+02 -.175E+02 0.654E+03 0.771E+02 0.165E+02 -.695E+03 -.796E+01 0.106E+01 0.412E+02 0.211E-03 0.559E-02 0.139E-02 0.129E+03 0.152E-11 -.169E+03 -.927E+02 0.723E-12 0.184E+03 -.364E+02 0.000E+00 -.156E+02 0.433E-02 -.114E-11 -.735E-02 -.372E+02 0.437E+02 0.629E+03 0.597E+02 -.266E+02 -.635E+03 -.226E+02 -.171E+02 0.608E+01 0.478E-02 0.741E-03 0.222E-02 -.372E+02 -.437E+02 0.629E+03 0.597E+02 0.266E+02 -.635E+03 -.226E+02 0.171E+02 0.608E+01 0.478E-02 -.741E-03 0.222E-02 -.188E+03 -.112E+03 -.223E+03 0.211E+03 0.110E+03 0.260E+03 -.225E+02 0.232E+01 -.367E+02 0.351E-03 -.168E-02 0.323E-03 -.188E+03 0.112E+03 -.223E+03 0.211E+03 -.110E+03 0.260E+03 -.225E+02 -.232E+01 -.367E+02 0.351E-03 0.168E-02 0.323E-03 -.193E+02 0.156E+03 -.307E+03 -.954E+01 -.149E+03 0.332E+03 0.289E+02 -.734E+01 -.252E+02 -.144E-01 -.140E-02 -.451E-02 -.193E+02 -.156E+03 -.307E+03 -.954E+01 0.149E+03 0.332E+03 0.289E+02 0.734E+01 -.252E+02 -.144E-01 0.140E-02 -.451E-02 0.488E+02 0.676E+02 0.539E+03 -.588E+02 -.428E+02 -.555E+03 0.100E+02 -.248E+02 0.158E+02 -.165E-02 -.182E-02 -.378E-02 0.488E+02 -.676E+02 0.539E+03 -.588E+02 0.428E+02 -.555E+03 0.100E+02 0.248E+02 0.158E+02 -.165E-02 0.182E-02 -.378E-02 0.723E+02 -.249E+03 -.644E+03 -.825E+02 0.284E+03 0.632E+03 0.102E+02 -.344E+02 0.120E+02 -.664E-02 0.828E-03 -.276E-02 0.723E+02 0.249E+03 -.644E+03 -.825E+02 -.284E+03 0.632E+03 0.102E+02 0.344E+02 0.120E+02 -.664E-02 -.828E-03 -.276E-02 0.133E+03 0.288E+03 -.749E+03 -.150E+03 -.321E+03 0.743E+03 0.161E+02 0.336E+02 0.616E+01 -.216E-02 -.429E-02 0.408E-02 0.133E+03 -.288E+03 -.749E+03 -.150E+03 0.321E+03 0.743E+03 0.161E+02 -.336E+02 0.616E+01 -.216E-02 0.429E-02 0.408E-02 -.262E+03 0.220E+02 -.654E+03 0.299E+03 -.170E+02 0.641E+03 -.362E+02 -.505E+01 0.134E+02 0.604E-02 -.423E-03 -.207E-02 -.262E+03 -.220E+02 -.654E+03 0.299E+03 0.170E+02 0.641E+03 -.362E+02 0.505E+01 0.134E+02 0.604E-02 0.423E-03 -.207E-02 0.186E+03 -.196E+03 -.721E+03 -.207E+03 0.224E+03 0.713E+03 0.209E+02 -.278E+02 0.836E+01 0.509E-02 -.116E-02 0.542E-02 0.186E+03 0.196E+03 -.721E+03 -.207E+03 -.224E+03 0.713E+03 0.209E+02 0.278E+02 0.836E+01 0.509E-02 0.116E-02 0.542E-02 0.131E+03 0.221E+03 -.660E+03 -.148E+03 -.248E+03 0.649E+03 0.168E+02 0.266E+02 0.109E+02 -.123E-02 0.140E-02 -.424E-02 0.131E+03 -.221E+03 -.660E+03 -.148E+03 0.248E+03 0.649E+03 0.168E+02 -.266E+02 0.109E+02 -.123E-02 -.140E-02 -.424E-02 -.280E+03 0.558E+02 -.750E+03 0.320E+03 -.633E+02 0.745E+03 -.401E+02 0.744E+01 0.482E+01 0.321E-02 0.227E-02 -.565E-02 -.280E+03 -.558E+02 -.750E+03 0.320E+03 0.633E+02 0.745E+03 -.401E+02 -.744E+01 0.482E+01 0.321E-02 -.227E-02 -.565E-02 0.111E+01 0.489E+02 -.125E+04 0.335E+01 -.476E+02 0.131E+04 -.447E+01 -.122E+01 -.531E+02 -.856E-03 -.369E-02 -.471E-02 0.111E+01 -.489E+02 -.125E+04 0.335E+01 0.476E+02 0.131E+04 -.447E+01 0.122E+01 -.531E+02 -.856E-03 0.369E-02 -.471E-02 0.344E+02 0.193E+02 -.125E+04 -.420E+02 -.199E+02 0.130E+04 0.760E+01 0.636E+00 -.536E+02 0.274E-02 0.281E-02 -.119E-01 0.344E+02 -.193E+02 -.125E+04 -.420E+02 0.199E+02 0.130E+04 0.760E+01 -.636E+00 -.536E+02 0.274E-02 -.281E-02 -.119E-01 -.127E+03 0.192E-12 -.590E+03 0.957E+02 0.948E-12 0.572E+03 0.314E+02 0.000E+00 0.181E+02 -.320E-02 -.277E-11 0.962E-02 0.138E+03 0.609E-12 -.260E+03 -.103E+03 -.707E-12 0.268E+03 -.355E+02 0.000E+00 -.851E+01 -.120E-02 0.348E-11 -.112E-02 -.146E+03 -.262E-12 -.571E+03 0.115E+03 -.102E-11 0.560E+03 0.305E+02 0.000E+00 0.105E+02 0.112E-02 0.241E-11 -.214E-02 -.149E+01 -.647E+02 0.901E+03 -.663E+01 0.970E+02 -.907E+03 0.814E+01 -.324E+02 0.575E+01 0.573E-03 0.288E-02 -.270E-03 -.149E+01 0.647E+02 0.901E+03 -.663E+01 -.970E+02 -.907E+03 0.814E+01 0.324E+02 0.575E+01 0.573E-03 -.288E-02 -.270E-03 0.123E+03 -.128E+03 -.568E+03 -.122E+03 0.127E+03 0.530E+03 -.109E+01 0.124E+01 0.383E+02 -.335E-03 -.203E-02 0.486E-02 0.123E+03 0.128E+03 -.568E+03 -.122E+03 -.127E+03 0.530E+03 -.109E+01 -.124E+01 0.383E+02 -.335E-03 0.203E-02 0.486E-02 0.101E+03 0.166E+03 -.544E+03 -.109E+03 -.167E+03 0.509E+03 0.794E+01 0.120E+01 0.354E+02 -.276E-02 -.315E-02 -.809E-02 0.101E+03 -.166E+03 -.544E+03 -.109E+03 0.167E+03 0.509E+03 0.794E+01 -.120E+01 0.354E+02 -.276E-02 0.315E-02 -.809E-02 0.148E+02 0.574E+01 0.863E+03 0.622E+01 0.395E+01 -.839E+03 -.210E+02 -.967E+01 -.239E+02 0.850E-02 -.154E-02 -.406E-02 0.148E+02 -.574E+01 0.863E+03 0.622E+01 -.395E+01 -.839E+03 -.210E+02 0.967E+01 -.239E+02 0.850E-02 0.154E-02 -.406E-02 0.613E+02 0.963E-12 0.275E+03 -.384E+02 -.461E-12 -.243E+03 -.229E+02 0.000E+00 -.321E+02 0.252E-02 -.880E-12 -.212E-02 -.134E+03 0.217E-11 -.947E+03 0.139E+03 -.805E-12 0.908E+03 -.440E+01 0.000E+00 0.397E+02 0.156E-01 0.164E-11 -.159E-02 0.413E+02 -.267E-12 0.876E+02 -.432E+02 0.180E-12 -.959E+02 0.180E+01 0.000E+00 0.830E+01 0.301E-03 -.165E-12 -.395E-03 0.898E+02 0.386E-12 -.920E+02 -.969E+02 0.167E-12 0.966E+02 0.710E+01 0.000E+00 -.464E+01 -.699E-04 -.117E-12 -.598E-03 0.539E+02 0.941E+01 0.149E+03 -.597E+02 -.956E+01 -.153E+03 0.581E+01 0.126E+00 0.372E+01 0.228E-03 -.209E-03 -.107E-03 0.539E+02 -.941E+01 0.149E+03 -.597E+02 0.956E+01 -.153E+03 0.581E+01 -.126E+00 0.372E+01 0.228E-03 0.209E-03 -.107E-03 -.820E+00 0.527E+02 0.306E+02 0.610E+00 -.579E+02 -.254E+02 0.194E+00 0.520E+01 -.521E+01 0.341E-03 -.537E-04 -.910E-04 -.820E+00 -.527E+02 0.306E+02 0.610E+00 0.579E+02 -.254E+02 0.194E+00 -.520E+01 -.521E+01 0.341E-03 0.537E-04 -.910E-04 -.422E+02 -.678E+01 0.731E+02 0.449E+02 0.514E+01 -.807E+02 -.275E+01 0.168E+01 0.757E+01 -.122E-03 -.191E-03 0.148E-03 -.422E+02 0.678E+01 0.731E+02 0.449E+02 -.514E+01 -.807E+02 -.275E+01 -.168E+01 0.757E+01 -.122E-03 0.191E-03 0.148E-03 0.202E+02 -.443E+02 -.186E+02 -.272E+02 0.476E+02 0.181E+02 0.706E+01 -.336E+01 0.515E+00 0.141E-03 -.159E-03 -.446E-04 0.202E+02 0.443E+02 -.186E+02 -.272E+02 -.476E+02 0.181E+02 0.706E+01 0.336E+01 0.515E+00 0.141E-03 0.159E-03 -.446E-04 -.635E+02 0.266E+02 -.677E+02 0.713E+02 -.256E+02 0.696E+02 -.778E+01 -.106E+01 -.191E+01 0.402E-03 -.222E-03 -.279E-03 -.635E+02 -.266E+02 -.677E+02 0.713E+02 0.256E+02 0.696E+02 -.778E+01 0.106E+01 -.191E+01 0.402E-03 0.222E-03 -.279E-03 -.497E+01 0.509E+02 0.530E+02 0.433E+01 -.547E+02 -.604E+02 0.687E+00 0.377E+01 0.733E+01 -.770E-03 -.112E-03 -.332E-04 -.497E+01 -.509E+02 0.530E+02 0.433E+01 0.547E+02 -.604E+02 0.687E+00 -.377E+01 0.733E+01 -.770E-03 0.112E-03 -.332E-04 0.876E+01 0.885E+02 0.978E+02 -.883E+01 -.964E+02 -.991E+02 0.952E-01 0.786E+01 0.134E+01 -.150E-03 -.121E-03 -.109E-03 0.876E+01 -.885E+02 0.978E+02 -.883E+01 0.964E+02 -.991E+02 0.952E-01 -.786E+01 0.134E+01 -.150E-03 0.121E-03 -.109E-03 -.150E+02 0.279E+01 0.140E+02 0.185E+02 -.161E+01 -.807E+01 -.347E+01 -.121E+01 -.596E+01 -.104E-03 -.419E-03 0.980E-04 -.150E+02 -.279E+01 0.140E+02 0.185E+02 0.161E+01 -.807E+01 -.347E+01 0.121E+01 -.596E+01 -.104E-03 0.419E-03 0.980E-04 -.357E+02 0.625E-12 -.218E+03 0.366E+02 0.178E-12 0.227E+03 -.845E+00 0.000E+00 -.848E+01 -.167E-03 -.365E-12 -.408E-03 -.935E+02 0.734E-12 -.548E+02 0.101E+03 0.202E-12 0.512E+02 -.775E+01 0.000E+00 0.360E+01 0.207E-03 -.131E-12 0.347E-03 0.438E+02 0.212E-13 0.529E+02 -.465E+02 -.101E-12 -.605E+02 0.274E+01 0.000E+00 0.762E+01 -.443E-04 0.254E-12 -.315E-03 -.397E+02 -.212E-12 -.180E+03 0.406E+02 -.170E-12 0.186E+03 -.905E+00 0.000E+00 -.695E+01 0.514E-03 0.319E-12 -.307E-03 0.933E+02 0.227E-12 -.115E+03 -.100E+03 -.141E-12 0.121E+03 0.666E+01 0.000E+00 -.522E+01 -.322E-03 0.496E-12 -.139E-03 -.105E+03 0.283E-13 -.540E+02 0.113E+03 -.194E-12 0.504E+02 -.767E+01 0.000E+00 0.366E+01 0.348E-04 0.356E-12 -.386E-03 -.505E+02 0.220E+02 0.966E+02 0.556E+02 -.244E+02 -.928E+02 -.507E+01 0.235E+01 -.380E+01 -.132E-03 0.334E-03 -.213E-03 -.505E+02 -.220E+02 0.966E+02 0.556E+02 0.244E+02 -.928E+02 -.507E+01 -.235E+01 -.380E+01 -.132E-03 -.334E-03 -.213E-03 0.200E+02 0.491E+02 0.193E+03 -.221E+02 -.553E+02 -.197E+03 0.210E+01 0.611E+01 0.398E+01 0.151E-04 0.216E-03 -.983E-04 0.200E+02 -.491E+02 0.193E+03 -.221E+02 0.553E+02 -.197E+03 0.210E+01 -.611E+01 0.398E+01 0.151E-04 -.216E-03 -.983E-04 0.631E+02 -.194E+02 -.165E+03 -.699E+02 0.176E+02 0.169E+03 0.671E+01 0.183E+01 -.433E+01 -.265E-03 -.423E-03 0.150E-03 0.631E+02 0.194E+02 -.165E+03 -.699E+02 -.176E+02 0.169E+03 0.671E+01 -.183E+01 -.433E+01 -.265E-03 0.423E-03 0.150E-03 -.929E+01 -.465E+02 -.163E+03 0.150E+02 0.499E+02 0.166E+03 -.572E+01 -.342E+01 -.390E+01 -.287E-03 -.469E-03 0.218E-03 -.929E+01 0.465E+02 -.163E+03 0.150E+02 -.499E+02 0.166E+03 -.572E+01 0.342E+01 -.390E+01 -.287E-03 0.469E-03 0.218E-03 0.436E+02 0.152E+02 -.191E+03 -.481E+02 -.125E+02 0.197E+03 0.446E+01 -.269E+01 -.632E+01 -.243E-03 -.178E-03 -.721E-03 0.436E+02 -.152E+02 -.191E+03 -.481E+02 0.125E+02 0.197E+03 0.446E+01 0.269E+01 -.632E+01 -.243E-03 0.178E-03 -.721E-03 -.117E+02 0.501E+02 -.133E+03 0.173E+02 -.533E+02 0.135E+03 -.561E+01 0.318E+01 -.213E+01 -.160E-03 -.812E-05 -.842E-03 -.117E+02 -.501E+02 -.133E+03 0.173E+02 0.533E+02 0.135E+03 -.561E+01 -.318E+01 -.213E+01 -.160E-03 0.812E-05 -.842E-03 0.177E+02 0.695E+02 0.167E+03 -.190E+02 -.771E+02 -.169E+03 0.128E+01 0.756E+01 0.170E+01 0.628E-03 0.171E-03 -.387E-03 0.177E+02 -.695E+02 0.167E+03 -.190E+02 0.771E+02 -.169E+03 0.128E+01 -.756E+01 0.170E+01 0.628E-03 -.171E-03 -.387E-03 0.458E+02 -.370E+02 0.197E+03 -.502E+02 0.419E+02 -.202E+03 0.441E+01 -.490E+01 0.435E+01 0.493E-03 0.191E-03 -.442E-03 0.458E+02 0.370E+02 0.197E+03 -.502E+02 -.419E+02 -.202E+03 0.441E+01 0.490E+01 0.435E+01 0.493E-03 -.191E-03 -.442E-03 -.170E+02 -.552E-12 0.146E+03 0.198E+02 -.548E-13 -.153E+03 -.278E+01 0.000E+00 0.679E+01 0.196E-03 -.191E-12 -.494E-04 0.646E+02 -.758E-12 -.206E+03 -.721E+02 -.113E-12 0.210E+03 0.754E+01 0.000E+00 -.388E+01 0.844E-03 0.199E-12 0.323E-03 0.848E+02 -.850E-13 0.521E+02 -.930E+02 -.787E-13 -.527E+02 0.822E+01 0.000E+00 0.560E+00 -.312E-03 -.507E-13 -.225E-03 -.807E+02 0.299E-12 -.210E+03 0.871E+02 -.123E-12 0.216E+03 -.634E+01 0.000E+00 -.568E+01 0.973E-03 0.257E-12 -.853E-03 ----------------------------------------------------------------------------------------------- 0.664E+02 -.120E-10 0.130E+03 -.668E-12 0.989E-13 -.711E-11 -.664E+02 0.000E+00 -.130E+03 0.235E-01 0.281E-11 -.115E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.95317 8.02780 1.54304 0.000606 0.000000 -0.002905 4.45533 8.02780 4.07568 0.005466 0.000000 -0.005044 5.58726 13.20236 4.56411 0.001779 -0.006014 0.008686 5.58726 2.85324 4.56411 0.001779 0.006014 0.008686 0.02080 0.00000 4.20706 0.003099 0.000000 -0.007190 3.41226 0.00000 1.34473 0.003199 0.000000 -0.000503 2.87175 4.94989 2.17745 0.006588 0.002137 0.001913 2.87175 11.10571 2.17745 0.006588 -0.002137 0.001913 8.87683 12.17560 3.26227 0.004525 -0.003679 -0.003575 8.87683 3.88000 3.26227 0.004525 0.003679 -0.003575 1.39779 12.19504 7.97860 -0.001423 -0.000639 0.007037 1.39779 3.86056 7.97860 -0.001423 0.000639 0.007037 8.39318 0.00000 8.23344 0.004798 0.000000 0.001620 3.46085 8.02780 7.97403 -0.008146 0.000000 -0.001525 6.16861 11.79558 8.21066 0.000234 -0.002170 0.005954 6.16861 4.26002 8.21066 0.000234 0.002170 0.005954 8.53407 13.35093 6.15843 -0.022695 0.005878 0.003508 8.53407 2.70467 6.15843 -0.022695 -0.005878 0.003508 3.78813 10.75281 5.93928 -0.000603 -0.001948 0.001534 3.78813 5.30279 5.93928 -0.000603 0.001948 0.001534 8.52478 13.28387 9.90465 0.007761 0.007001 -0.012529 8.52478 2.77173 9.90465 0.007761 -0.007001 -0.012529 3.56895 10.76284 9.81358 -0.013783 -0.031203 0.051056 3.56895 5.29276 9.81358 -0.013783 0.031203 0.051056 1.38049 8.02780 2.77365 -0.001834 0.000000 0.001275 7.55435 8.02780 4.89787 -0.002021 0.000000 -0.001454 2.76526 14.11968 3.69328 0.001484 -0.000141 0.002123 2.76526 1.93592 3.69328 0.001484 0.000141 0.002123 6.45326 0.00000 1.99847 -0.012123 0.000000 0.013490 0.41065 0.00000 1.02774 -0.003800 0.000000 -0.003155 5.69258 5.71294 1.17108 -0.000731 -0.006502 0.009317 5.69258 10.34266 1.17108 -0.000731 0.006502 0.009317 4.76040 11.65304 6.59722 -0.002281 -0.022665 -0.007779 4.76040 4.40256 6.59722 -0.002281 0.022665 -0.007779 9.49988 12.28018 6.44576 0.003973 0.002275 0.004363 9.49988 3.77542 6.44576 0.003973 -0.002275 0.004363 7.19375 13.04828 6.66337 0.009549 -0.004340 -0.006932 7.19375 3.00732 6.66337 0.009549 0.004340 -0.006932 9.03213 14.67976 6.61260 -0.000507 0.000462 -0.001258 9.03213 1.37584 6.61260 -0.000507 -0.000462 -0.001258 3.95163 9.35537 6.39671 0.008215 0.016655 -0.000985 3.95163 6.70023 6.39671 0.008215 -0.016655 -0.000985 2.38380 11.23529 6.19165 0.006228 0.005243 -0.003762 2.38380 4.82031 6.19165 0.006228 -0.005243 -0.003762 8.42324 13.47806 4.63096 -0.003762 0.001560 0.001332 8.42324 2.57754 4.63096 -0.003762 -0.001560 0.001332 4.03732 10.78081 4.45975 -0.001023 0.013465 0.012816 4.03732 5.27479 4.45975 -0.001023 -0.013465 0.012816 1.48323 8.02780 7.12516 0.006695 0.000000 0.011631 7.80814 10.48690 3.19108 -0.008285 0.004390 0.004717 7.80814 5.56870 3.19108 -0.008285 -0.004390 0.004717 2.08862 14.03493 7.10881 0.000182 -0.008723 0.003385 2.08862 2.02067 7.10881 0.000182 0.008723 0.003385 7.31653 10.12244 7.50966 -0.011717 0.014228 0.004744 7.31653 5.93316 7.50966 -0.011717 -0.014228 0.004744 0.80770 10.99462 4.00905 -0.001897 -0.002119 0.002961 0.80770 5.06098 4.00905 -0.001897 0.002119 0.002961 2.97671 11.99259 9.15667 0.002386 0.021780 -0.008779 2.97671 4.06301 9.15667 0.002386 -0.021780 -0.008779 7.74993 12.07044 9.43529 -0.003520 -0.014808 -0.005434 7.74993 3.98516 9.43529 -0.003520 0.014808 -0.005434 0.24668 13.24608 9.21107 -0.001901 -0.011221 -0.001092 0.24668 2.80952 9.21107 -0.001901 0.011221 -0.001092 7.77559 14.50809 9.38066 -0.016503 0.004451 -0.000040 7.77559 1.54751 9.38066 -0.016503 -0.004451 -0.000040 2.85583 9.56736 9.14960 -0.004338 0.007600 -0.000318 2.85583 6.48824 9.14960 -0.004338 -0.007600 -0.000318 5.00554 10.70965 9.42340 0.009688 0.000358 -0.006679 5.00554 5.34595 9.42340 0.009688 -0.000358 -0.006679 8.64439 13.32752 11.33883 0.000247 0.002282 0.006371 8.64439 2.72808 11.33883 0.000247 -0.002282 0.006371 3.36428 10.74542 11.23591 0.006145 -0.004379 -0.031963 3.36428 5.31018 11.23591 0.006145 0.004379 -0.031963 5.35559 8.02780 8.68968 0.014851 0.000000 0.015894 6.51169 0.00000 7.33196 0.005794 0.000000 0.000202 0.74314 0.00000 8.82504 -0.006985 0.000000 -0.016958 0.58784 2.95858 2.00777 0.002714 -0.003415 0.001973 0.58784 13.09702 2.00777 0.002714 0.003415 0.001973 5.28641 13.62598 8.71825 -0.003606 0.002274 -0.001803 5.28641 2.42962 8.71825 -0.003606 -0.002274 -0.001803 0.42782 10.39185 8.63162 -0.001109 0.003920 -0.004542 0.42782 5.66375 8.63162 -0.001109 -0.003920 -0.004542 7.28742 3.11679 2.07014 -0.002695 0.006669 0.010067 7.28742 12.93881 2.07014 -0.002695 -0.006669 0.010067 5.33562 0.00000 4.81980 -0.012378 0.000000 0.001473 0.92834 0.00000 11.40627 -0.011162 0.000000 0.010439 1.25402 8.02780 6.18383 -0.016392 0.000000 0.006977 0.65523 8.02780 7.63409 -0.002370 0.000000 -0.009059 6.95528 10.45162 2.65080 0.008757 -0.007634 -0.006785 6.95528 5.60398 2.65080 0.008757 0.007634 -0.006785 7.76569 9.77271 3.88830 0.007137 -0.003699 -0.008675 7.76569 6.28289 3.88830 0.007137 0.003699 -0.008675 2.39122 13.84398 6.19903 0.001796 -0.000230 -0.004888 2.39122 2.21162 6.19903 0.001796 0.000230 -0.004888 1.19740 14.45386 7.00786 0.003234 0.001459 0.000764 1.19740 1.60174 7.00786 0.003234 -0.001459 0.000764 8.27262 10.24099 7.71516 0.018343 0.004517 0.004981 8.27262 5.81461 7.71516 0.018343 -0.004517 0.004981 7.25864 9.68336 6.64082 0.015403 -0.003792 -0.004196 7.25864 6.37224 6.64082 0.015403 0.003792 -0.004196 0.80196 10.02170 3.85304 0.005465 0.010982 0.009441 0.80196 6.03390 3.85304 0.005465 -0.010982 0.009441 1.32030 11.14778 4.87087 -0.004950 -0.007200 -0.010054 1.32030 4.90782 4.87087 -0.004950 0.007200 -0.010054 5.47321 8.02780 9.65417 -0.002572 0.000000 -0.024844 6.24061 8.02780 8.29559 0.003095 0.000000 -0.006701 6.16432 0.00000 6.41494 -0.002603 0.000000 0.015388 0.88987 0.00000 9.82362 -0.014644 0.000000 -0.014258 5.73566 0.00000 7.91681 0.007360 0.000000 -0.008216 1.61922 0.00000 8.41296 0.009449 0.000000 0.015213 1.34636 2.59937 2.57750 -0.007335 0.001863 -0.005529 1.34636 13.45623 2.57750 -0.007335 -0.001863 -0.005529 0.31537 2.14677 1.49652 -0.000811 -0.000285 -0.002507 0.31537 13.90883 1.49652 -0.000811 0.000285 -0.002507 4.50008 13.41647 9.26638 0.003891 -0.010748 -0.002997 4.50008 2.63913 9.26638 0.003891 0.010748 -0.002997 6.00467 14.06157 9.24885 0.000057 -0.004205 -0.001098 6.00467 1.99403 9.24885 0.000057 0.004205 -0.001098 9.51313 10.70654 9.40512 -0.002788 -0.001194 0.002932 9.51313 5.34906 9.40512 -0.002788 0.001194 0.002932 1.26636 9.92602 8.97046 0.008627 0.001267 0.002452 1.26636 6.12958 8.97046 0.008627 -0.001267 0.002452 7.11112 2.17048 1.84070 -0.000057 -0.009720 0.001106 7.11112 13.88512 1.84070 -0.000057 0.009720 0.001106 6.72678 3.71224 1.51637 -0.006852 0.006971 -0.009000 6.72678 12.34336 1.51637 -0.006852 -0.006971 -0.009000 5.68913 0.00000 3.88532 0.000617 0.000000 -0.009454 0.07732 0.00000 11.87621 0.003918 0.000000 -0.015768 4.36166 0.00000 4.73160 0.008101 0.000000 0.001551 1.63380 0.00000 12.06946 -0.018479 0.000000 0.007211 ----------------------------------------------------------------------------------- total drift: -0.015427 -0.000000 -0.003719 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4776239649 eV energy without entropy= -680.4776239649 energy(sigma->0) = -680.47762396 d Force = 0.1581852E-03[ 0.124E-03, 0.192E-03] d Energy = 0.1688473E-03-0.107E-04 d Force = 0.6966509E+00[ 0.697E+00, 0.696E+00] d Ewald = 0.6966512E+00-0.370E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.1488402E-03 (-0.1161477E-01) number of electron 559.9999998 magnetization augmentation part 34.9616419 magnetization free energy = -0.670949027026E+03 energy without entropy= -0.670949027026E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2237286E-03 (-0.2695891E-03) number of electron 559.9999998 magnetization augmentation part 34.9620508 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0684 1.0684 free energy = -0.670949250754E+03 energy without entropy= -0.670949250754E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1561571E-04 (-0.8170800E-05) number of electron 559.9999998 magnetization augmentation part 34.9618351 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4210 1.0048 1.8371 free energy = -0.670949235139E+03 energy without entropy= -0.670949235139E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.2066517E-05 (-0.3841312E-05) number of electron 559.9999998 magnetization augmentation part 34.9618351 magnetization free energy = -0.670949233072E+03 energy without entropy= -0.670949233072E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0938 2 -39.8093 3 -39.5933 4 -39.5933 5 -39.9260 6 -40.5855 7 -40.4974 8 -40.4974 9 -44.2112 10 -44.2112 11 -42.4075 12 -42.4075 13 -42.3418 14 -42.3696 15 -42.3237 16 -42.3237 17 -99.0887 18 -99.0887 19 -98.7357 20 -98.7357 21 -97.1061 22 -97.1061 23 -97.2171 24 -97.2171 25 -98.1655 26 -98.3632 27 -98.1913 28 -98.1913 29 -98.1003 30 -97.5081 31 -98.1247 32 -98.1247 33 -78.2794 34 -78.2794 35 -78.5453 36 -78.5453 37 -78.5249 38 -78.5249 39 -78.7023 40 -78.7023 41 -78.2809 42 -78.2809 43 -78.4175 44 -78.4175 45 -78.9857 46 -78.9857 47 -78.2610 48 -78.2610 49 -79.3952 50 -80.3041 51 -80.3041 52 -78.9231 53 -78.9231 54 -79.0154 55 -79.0154 56 -79.9859 57 -79.9859 58 -77.0357 59 -77.0357 60 -76.8832 61 -76.8832 62 -76.8320 63 -76.8320 64 -76.9902 65 -76.9902 66 -77.1999 67 -77.1999 68 -76.9397 69 -76.9397 70 -76.1893 71 -76.1893 72 -76.2708 73 -76.2708 74 -78.5346 75 -78.6478 76 -77.9701 77 -80.2130 78 -80.2130 79 -78.1461 80 -78.1461 81 -78.5414 82 -78.5414 83 -80.3720 84 -80.3720 85 -79.5885 86 -77.9279 87 -43.4540 88 -43.2279 89 -43.3191 90 -43.3191 91 -43.5351 92 -43.5351 93 -42.7874 94 -42.7874 95 -42.4292 96 -42.4292 97 -42.4206 98 -42.4206 99 -42.9005 100 -42.9005 101 -43.6369 102 -43.6369 103 -42.6385 104 -42.6385 105 -42.3474 106 -42.4893 107 -42.3608 108 -40.8418 109 -42.5849 110 -42.2699 111 -43.2224 112 -43.2224 113 -43.4049 114 -43.4049 115 -41.7320 116 -41.7320 117 -41.4452 118 -41.4452 119 -42.1658 120 -42.1658 121 -41.3575 122 -41.3575 123 -43.6962 124 -43.6962 125 -43.7948 126 -43.7948 127 -42.9265 128 -41.7091 129 -43.4564 130 -42.0076 E-fermi : -2.6618 XC(G=0): -3.8774 alpha+bet : -3.0568 Fermi energy: -2.6618379625 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7942 2.00000 2 -33.3006 2.00000 3 -33.2194 2.00000 4 -33.2194 2.00000 5 -32.6420 2.00000 6 -32.5364 2.00000 7 -32.3358 2.00000 8 -32.3353 2.00000 9 -27.5204 2.00000 10 -27.5134 2.00000 11 -27.0984 2.00000 12 -27.0904 2.00000 13 -25.5761 2.00000 14 -25.5698 2.00000 15 -25.4530 2.00000 16 -25.4474 2.00000 17 -25.0061 2.00000 18 -25.0043 2.00000 19 -24.7953 2.00000 20 -24.7922 2.00000 21 -24.7601 2.00000 22 -24.7583 2.00000 23 -24.5035 2.00000 24 -24.5018 2.00000 25 -24.2614 2.00000 26 -24.1122 2.00000 27 -23.7489 2.00000 28 -23.7185 2.00000 29 -23.6944 2.00000 30 -23.6788 2.00000 31 -23.4105 2.00000 32 -23.3545 2.00000 33 -23.3473 2.00000 34 -23.3212 2.00000 35 -23.3164 2.00000 36 -23.2575 2.00000 37 -23.2091 2.00000 38 -23.1940 2.00000 39 -23.1017 2.00000 40 -23.0946 2.00000 41 -23.0214 2.00000 42 -22.9628 2.00000 43 -22.9019 2.00000 44 -22.8856 2.00000 45 -22.8349 2.00000 46 -22.7670 2.00000 47 -22.7633 2.00000 48 -22.7478 2.00000 49 -22.7427 2.00000 50 -22.3894 2.00000 51 -21.5081 2.00000 52 -21.4991 2.00000 53 -21.4218 2.00000 54 -21.4125 2.00000 55 -21.3536 2.00000 56 -21.3387 2.00000 57 -21.3266 2.00000 58 -21.3091 2.00000 59 -21.2690 2.00000 60 -21.2587 2.00000 61 -21.2439 2.00000 62 -21.2277 2.00000 63 -17.9924 2.00000 64 -17.8935 2.00000 65 -17.8245 2.00000 66 -17.7767 2.00000 67 -17.7601 2.00000 68 -17.6718 2.00000 69 -17.6546 2.00000 70 -17.3111 2.00000 71 -17.2348 2.00000 72 -17.1783 2.00000 73 -17.1420 2.00000 74 -16.8285 2.00000 75 -16.7827 2.00000 76 -16.7625 2.00000 77 -16.7362 2.00000 78 -16.7212 2.00000 79 -16.7126 2.00000 80 -16.6487 2.00000 81 -16.6471 2.00000 82 -16.5394 2.00000 83 -16.1690 2.00000 84 -16.1581 2.00000 85 -16.0710 2.00000 86 -16.0697 2.00000 87 -16.0368 2.00000 88 -16.0183 2.00000 89 -15.8976 2.00000 90 -15.8801 2.00000 91 -15.8583 2.00000 92 -15.8500 2.00000 93 -15.8390 2.00000 94 -15.8341 2.00000 95 -13.4849 2.00000 96 -13.3294 2.00000 97 -13.2065 2.00000 98 -13.1249 2.00000 99 -13.0032 2.00000 100 -12.8287 2.00000 101 -12.6540 2.00000 102 -12.5573 2.00000 103 -12.4094 2.00000 104 -12.3609 2.00000 105 -12.2390 2.00000 106 -12.2236 2.00000 107 -12.1920 2.00000 108 -12.0500 2.00000 109 -11.8446 2.00000 110 -11.8357 2.00000 111 -11.7383 2.00000 112 -11.6759 2.00000 113 -11.6629 2.00000 114 -11.6057 2.00000 115 -11.5461 2.00000 116 -11.3508 2.00000 117 -11.3205 2.00000 118 -11.1659 2.00000 119 -11.0987 2.00000 120 -11.0308 2.00000 121 -10.9677 2.00000 122 -10.9566 2.00000 123 -10.8948 2.00000 124 -10.8482 2.00000 125 -10.7644 2.00000 126 -10.7545 2.00000 127 -10.7030 2.00000 128 -10.6602 2.00000 129 -10.5945 2.00000 130 -10.5867 2.00000 131 -10.5003 2.00000 132 -10.4154 2.00000 133 -10.4022 2.00000 134 -10.2108 2.00000 135 -10.1672 2.00000 136 -10.1008 2.00000 137 -10.0858 2.00000 138 -10.0502 2.00000 139 -9.9583 2.00000 140 -9.9295 2.00000 141 -9.6986 2.00000 142 -9.6604 2.00000 143 -9.5446 2.00000 144 -9.4203 2.00000 145 -9.3723 2.00000 146 -9.3709 2.00000 147 -9.3479 2.00000 148 -9.2774 2.00000 149 -9.2438 2.00000 150 -8.9928 2.00000 151 -8.9687 2.00000 152 -8.9080 2.00000 153 -8.8932 2.00000 154 -8.7006 2.00000 155 -8.3978 2.00000 156 -8.3616 2.00000 157 -8.3445 2.00000 158 -8.3158 2.00000 159 -8.2210 2.00000 160 -8.1689 2.00000 161 -8.0520 2.00000 162 -8.0062 2.00000 163 -7.9673 2.00000 164 -7.9017 2.00000 165 -7.8947 2.00000 166 -7.8430 2.00000 167 -7.8092 2.00000 168 -7.7767 2.00000 169 -7.7464 2.00000 170 -7.6669 2.00000 171 -7.6658 2.00000 172 -7.5873 2.00000 173 -7.5112 2.00000 174 -7.4570 2.00000 175 -7.4492 2.00000 176 -7.3374 2.00000 177 -7.3302 2.00000 178 -7.2907 2.00000 179 -7.2879 2.00000 180 -7.2445 2.00000 181 -7.2299 2.00000 182 -7.2011 2.00000 183 -7.1822 2.00000 184 -7.1093 2.00000 185 -7.0728 2.00000 186 -7.0680 2.00000 187 -7.0056 2.00000 188 -6.9855 2.00000 189 -6.9304 2.00000 190 -6.9080 2.00000 191 -6.9038 2.00000 192 -6.8361 2.00000 193 -6.7633 2.00000 194 -6.7083 2.00000 195 -6.7055 2.00000 196 -6.6490 2.00000 197 -6.6132 2.00000 198 -6.5390 2.00000 199 -6.4508 2.00000 200 -6.4361 2.00000 201 -6.4169 2.00000 202 -6.3384 2.00000 203 -6.2426 2.00000 204 -6.2227 2.00000 205 -6.1996 2.00000 206 -6.1259 2.00000 207 -6.1181 2.00000 208 -6.0886 2.00000 209 -6.0776 2.00000 210 -6.0652 2.00000 211 -6.0511 2.00000 212 -6.0229 2.00000 213 -6.0171 2.00000 214 -6.0116 2.00000 215 -6.0071 2.00000 216 -5.9730 2.00000 217 -5.9461 2.00000 218 -5.9377 2.00000 219 -5.9132 2.00000 220 -5.8858 2.00000 221 -5.8821 2.00000 222 -5.8804 2.00000 223 -5.8231 2.00000 224 -5.8082 2.00000 225 -5.7809 2.00000 226 -5.7786 2.00000 227 -5.7563 2.00000 228 -5.7362 2.00000 229 -5.6978 2.00000 230 -5.6864 2.00000 231 -5.6576 2.00000 232 -5.6385 2.00000 233 -5.6311 2.00000 234 -5.5427 2.00000 235 -5.5200 2.00000 236 -5.4682 2.00000 237 -5.4144 2.00000 238 -5.3233 2.00000 239 -5.2920 2.00000 240 -5.2594 2.00000 241 -5.2131 2.00000 242 -5.1894 2.00000 243 -5.1620 2.00000 244 -5.1453 2.00000 245 -5.1379 2.00000 246 -5.1025 2.00000 247 -5.0933 2.00000 248 -5.0842 2.00000 249 -5.0627 2.00000 250 -5.0426 2.00000 251 -5.0225 2.00000 252 -5.0161 2.00000 253 -4.9929 2.00000 254 -4.9900 2.00000 255 -4.9724 2.00000 256 -4.9237 2.00000 257 -4.8785 2.00000 258 -4.8259 2.00000 259 -4.8108 2.00000 260 -4.7910 2.00000 261 -4.7868 2.00000 262 -4.7385 2.00000 263 -4.7328 2.00000 264 -4.7052 2.00000 265 -4.6791 2.00000 266 -4.5758 2.00000 267 -4.4561 2.00000 268 -4.3310 2.00000 269 -3.9066 2.00000 270 -3.7356 2.00000 271 -3.6049 2.00000 272 -3.4658 2.00000 273 -3.1386 2.00000 274 -3.0863 2.00000 275 -3.0853 2.00000 276 -3.0560 2.00000 277 -3.0283 2.00000 278 -2.9466 2.00000 279 -2.9209 2.00000 280 -2.9021 2.00000 281 -0.5637 0.00000 282 0.2186 0.00000 283 0.2553 0.00000 284 0.6951 0.00000 285 1.1209 0.00000 286 1.1773 0.00000 287 1.1979 0.00000 288 1.3627 0.00000 289 1.4612 0.00000 290 1.5457 0.00000 291 1.7287 0.00000 292 1.7571 0.00000 293 1.8142 0.00000 294 1.8539 0.00000 295 1.9796 0.00000 296 2.0453 0.00000 297 2.0861 0.00000 298 2.1812 0.00000 299 2.2355 0.00000 300 2.2580 0.00000 301 2.3508 0.00000 302 2.3814 0.00000 303 2.4377 0.00000 304 2.4718 0.00000 305 2.5767 0.00000 306 2.6347 0.00000 307 2.6933 0.00000 308 2.7783 0.00000 309 2.7899 0.00000 310 2.8013 0.00000 311 2.8525 0.00000 312 2.8692 0.00000 313 2.9039 0.00000 314 2.9629 0.00000 315 3.0515 0.00000 316 3.0519 0.00000 317 3.1380 0.00000 318 3.1666 0.00000 319 3.1797 0.00000 320 3.1953 0.00000 321 3.2862 0.00000 322 3.2904 0.00000 323 3.3382 0.00000 324 3.3785 0.00000 325 3.4213 0.00000 326 3.4244 0.00000 327 3.5006 0.00000 328 3.5078 0.00000 329 3.5499 0.00000 330 3.5502 0.00000 331 3.6085 0.00000 332 3.6707 0.00000 333 3.6708 0.00000 334 3.7202 0.00000 335 3.7235 0.00000 336 3.7545 0.00000 337 3.7852 0.00000 338 3.8256 0.00000 339 3.8731 0.00000 340 3.8901 0.00000 341 3.9354 0.00000 342 3.9370 0.00000 343 3.9826 0.00000 344 4.0137 0.00000 345 4.0204 0.00000 346 4.0456 0.00000 347 4.0544 0.00000 348 4.0838 0.00000 349 4.1206 0.00000 350 4.1381 0.00000 351 4.1732 0.00000 352 4.1760 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7942 2.00000 2 -33.3006 2.00000 3 -33.2194 2.00000 4 -33.2194 2.00000 5 -32.6420 2.00000 6 -32.5364 2.00000 7 -32.3358 2.00000 8 -32.3353 2.00000 9 -27.5203 2.00000 10 -27.5133 2.00000 11 -27.0986 2.00000 12 -27.0906 2.00000 13 -25.5754 2.00000 14 -25.5691 2.00000 15 -25.4537 2.00000 16 -25.4481 2.00000 17 -25.0062 2.00000 18 -25.0043 2.00000 19 -24.7953 2.00000 20 -24.7923 2.00000 21 -24.7602 2.00000 22 -24.7583 2.00000 23 -24.5032 2.00000 24 -24.5014 2.00000 25 -24.2614 2.00000 26 -24.1122 2.00000 27 -23.7482 2.00000 28 -23.7179 2.00000 29 -23.6968 2.00000 30 -23.6807 2.00000 31 -23.4098 2.00000 32 -23.3535 2.00000 33 -23.3447 2.00000 34 -23.3222 2.00000 35 -23.3157 2.00000 36 -23.2569 2.00000 37 -23.2091 2.00000 38 -23.1942 2.00000 39 -23.0994 2.00000 40 -23.0935 2.00000 41 -23.0214 2.00000 42 -22.9639 2.00000 43 -22.9043 2.00000 44 -22.8872 2.00000 45 -22.8348 2.00000 46 -22.7665 2.00000 47 -22.7628 2.00000 48 -22.7486 2.00000 49 -22.7436 2.00000 50 -22.3894 2.00000 51 -21.5054 2.00000 52 -21.4965 2.00000 53 -21.4119 2.00000 54 -21.4048 2.00000 55 -21.3575 2.00000 56 -21.3402 2.00000 57 -21.3341 2.00000 58 -21.3164 2.00000 59 -21.2702 2.00000 60 -21.2602 2.00000 61 -21.2439 2.00000 62 -21.2278 2.00000 63 -17.9957 2.00000 64 -17.8934 2.00000 65 -17.8246 2.00000 66 -17.7703 2.00000 67 -17.7605 2.00000 68 -17.6823 2.00000 69 -17.6611 2.00000 70 -17.3107 2.00000 71 -17.2344 2.00000 72 -17.1476 2.00000 73 -17.1397 2.00000 74 -16.8284 2.00000 75 -16.7824 2.00000 76 -16.7624 2.00000 77 -16.7355 2.00000 78 -16.7214 2.00000 79 -16.7143 2.00000 80 -16.6476 2.00000 81 -16.6465 2.00000 82 -16.5599 2.00000 83 -16.1680 2.00000 84 -16.1587 2.00000 85 -16.0715 2.00000 86 -16.0708 2.00000 87 -16.0374 2.00000 88 -16.0182 2.00000 89 -15.8968 2.00000 90 -15.8804 2.00000 91 -15.8582 2.00000 92 -15.8481 2.00000 93 -15.8398 2.00000 94 -15.8341 2.00000 95 -13.4363 2.00000 96 -13.2792 2.00000 97 -13.1976 2.00000 98 -13.1288 2.00000 99 -13.0633 2.00000 100 -12.9105 2.00000 101 -12.6505 2.00000 102 -12.5569 2.00000 103 -12.4062 2.00000 104 -12.3585 2.00000 105 -12.2407 2.00000 106 -12.2234 2.00000 107 -12.1925 2.00000 108 -12.0475 2.00000 109 -11.8725 2.00000 110 -11.8660 2.00000 111 -11.7551 2.00000 112 -11.6650 2.00000 113 -11.6274 2.00000 114 -11.5340 2.00000 115 -11.5304 2.00000 116 -11.3434 2.00000 117 -11.3273 2.00000 118 -11.1922 2.00000 119 -11.1098 2.00000 120 -11.0707 2.00000 121 -10.9387 2.00000 122 -10.9049 2.00000 123 -10.8994 2.00000 124 -10.8518 2.00000 125 -10.7995 2.00000 126 -10.7993 2.00000 127 -10.7430 2.00000 128 -10.6611 2.00000 129 -10.5816 2.00000 130 -10.5737 2.00000 131 -10.4495 2.00000 132 -10.4206 2.00000 133 -10.3815 2.00000 134 -10.1741 2.00000 135 -10.1630 2.00000 136 -10.0961 2.00000 137 -10.0905 2.00000 138 -10.0529 2.00000 139 -9.9711 2.00000 140 -9.9249 2.00000 141 -9.7177 2.00000 142 -9.6828 2.00000 143 -9.5547 2.00000 144 -9.4232 2.00000 145 -9.4096 2.00000 146 -9.3530 2.00000 147 -9.3187 2.00000 148 -9.2742 2.00000 149 -9.1354 2.00000 150 -9.0400 2.00000 151 -8.9771 2.00000 152 -8.9515 2.00000 153 -8.8882 2.00000 154 -8.6759 2.00000 155 -8.4471 2.00000 156 -8.4032 2.00000 157 -8.3673 2.00000 158 -8.2974 2.00000 159 -8.2147 2.00000 160 -8.1656 2.00000 161 -7.9902 2.00000 162 -7.9857 2.00000 163 -7.9611 2.00000 164 -7.9563 2.00000 165 -7.9186 2.00000 166 -7.8456 2.00000 167 -7.7752 2.00000 168 -7.7691 2.00000 169 -7.7386 2.00000 170 -7.6484 2.00000 171 -7.6400 2.00000 172 -7.5754 2.00000 173 -7.4994 2.00000 174 -7.4918 2.00000 175 -7.4766 2.00000 176 -7.4139 2.00000 177 -7.3958 2.00000 178 -7.2884 2.00000 179 -7.2392 2.00000 180 -7.2183 2.00000 181 -7.1774 2.00000 182 -7.1596 2.00000 183 -7.1253 2.00000 184 -7.0836 2.00000 185 -7.0622 2.00000 186 -7.0512 2.00000 187 -7.0274 2.00000 188 -6.9409 2.00000 189 -6.9392 2.00000 190 -6.8942 2.00000 191 -6.8915 2.00000 192 -6.8233 2.00000 193 -6.8205 2.00000 194 -6.7218 2.00000 195 -6.7212 2.00000 196 -6.6951 2.00000 197 -6.6695 2.00000 198 -6.5368 2.00000 199 -6.4487 2.00000 200 -6.4071 2.00000 201 -6.3527 2.00000 202 -6.3077 2.00000 203 -6.2771 2.00000 204 -6.2237 2.00000 205 -6.1909 2.00000 206 -6.1472 2.00000 207 -6.1133 2.00000 208 -6.0812 2.00000 209 -6.0512 2.00000 210 -6.0473 2.00000 211 -6.0303 2.00000 212 -6.0277 2.00000 213 -6.0211 2.00000 214 -6.0018 2.00000 215 -5.9950 2.00000 216 -5.9906 2.00000 217 -5.9761 2.00000 218 -5.9548 2.00000 219 -5.9269 2.00000 220 -5.9139 2.00000 221 -5.8696 2.00000 222 -5.8670 2.00000 223 -5.8520 2.00000 224 -5.8075 2.00000 225 -5.7930 2.00000 226 -5.7765 2.00000 227 -5.7622 2.00000 228 -5.7490 2.00000 229 -5.7119 2.00000 230 -5.6928 2.00000 231 -5.6796 2.00000 232 -5.6311 2.00000 233 -5.6116 2.00000 234 -5.5062 2.00000 235 -5.4923 2.00000 236 -5.4642 2.00000 237 -5.4011 2.00000 238 -5.3404 2.00000 239 -5.2845 2.00000 240 -5.2762 2.00000 241 -5.1923 2.00000 242 -5.1844 2.00000 243 -5.1731 2.00000 244 -5.1640 2.00000 245 -5.1573 2.00000 246 -5.1196 2.00000 247 -5.1154 2.00000 248 -5.1009 2.00000 249 -5.0830 2.00000 250 -5.0519 2.00000 251 -5.0436 2.00000 252 -5.0206 2.00000 253 -5.0135 2.00000 254 -4.9662 2.00000 255 -4.9191 2.00000 256 -4.9119 2.00000 257 -4.8850 2.00000 258 -4.8755 2.00000 259 -4.8201 2.00000 260 -4.8029 2.00000 261 -4.7801 2.00000 262 -4.7477 2.00000 263 -4.7348 2.00000 264 -4.7075 2.00000 265 -4.6871 2.00000 266 -4.5727 2.00000 267 -4.4552 2.00000 268 -4.3335 2.00000 269 -3.8585 2.00000 270 -3.6951 2.00000 271 -3.6457 2.00000 272 -3.5064 2.00000 273 -3.1415 2.00000 274 -3.0905 2.00000 275 -3.0823 2.00000 276 -3.0621 2.00000 277 -3.0067 2.00000 278 -2.9365 2.00000 279 -2.9345 2.00000 280 -2.9133 2.00000 281 -0.0717 0.00000 282 -0.0407 0.00000 283 0.5438 0.00000 284 0.7169 0.00000 285 0.7495 0.00000 286 0.9019 0.00000 287 0.9276 0.00000 288 1.2207 0.00000 289 1.6091 0.00000 290 1.7061 0.00000 291 1.7244 0.00000 292 1.7685 0.00000 293 1.8651 0.00000 294 1.8904 0.00000 295 1.9782 0.00000 296 2.0759 0.00000 297 2.1186 0.00000 298 2.1455 0.00000 299 2.2247 0.00000 300 2.3481 0.00000 301 2.3728 0.00000 302 2.4221 0.00000 303 2.5112 0.00000 304 2.5550 0.00000 305 2.5894 0.00000 306 2.6360 0.00000 307 2.6898 0.00000 308 2.6918 0.00000 309 2.7719 0.00000 310 2.7947 0.00000 311 2.8310 0.00000 312 2.8932 0.00000 313 2.9167 0.00000 314 2.9986 0.00000 315 3.0306 0.00000 316 3.0813 0.00000 317 3.1648 0.00000 318 3.1710 0.00000 319 3.2159 0.00000 320 3.2273 0.00000 321 3.2341 0.00000 322 3.2614 0.00000 323 3.2737 0.00000 324 3.3581 0.00000 325 3.3897 0.00000 326 3.4213 0.00000 327 3.4528 0.00000 328 3.4747 0.00000 329 3.5299 0.00000 330 3.5855 0.00000 331 3.6050 0.00000 332 3.6445 0.00000 333 3.6679 0.00000 334 3.7272 0.00000 335 3.7478 0.00000 336 3.7554 0.00000 337 3.7743 0.00000 338 3.7945 0.00000 339 3.8022 0.00000 340 3.8131 0.00000 341 3.8657 0.00000 342 3.8989 0.00000 343 3.9087 0.00000 344 3.9283 0.00000 345 3.9672 0.00000 346 4.0504 0.00000 347 4.0511 0.00000 348 4.0745 0.00000 349 4.1070 0.00000 350 4.1157 0.00000 351 4.1592 0.00000 352 4.1662 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.094 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.094 -1.336 0.000 0.003 -0.002 0.000 0.003 -0.001 0.000 0.000 -18.261 -0.000 0.000 -17.961 -0.000 0.000 0.001 0.003 -0.000 -18.266 0.007 -0.000 -17.966 0.007 -0.001 -0.002 0.000 0.007 -18.258 0.000 0.007 -17.959 0.000 0.000 -17.961 -0.000 0.000 -17.660 -0.000 0.000 0.001 0.003 -0.000 -17.966 0.007 -0.000 -17.665 0.007 -0.001 -0.001 0.000 0.007 -17.959 0.000 0.007 -17.657 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.000 -0.000 0.002 0.000 0.000 0.002 0.000 0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.006 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.021 0.000 -0.048 0.021 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.196 0.000 -0.224 0.088 0.000 0.190 -0.074 0.000 0.000 -0.008 0.008 0.001 0.000 0.000 3.146 0.000 0.000 -1.134 0.000 0.000 0.056 -0.039 0.000 0.000 0.000 0.047 -0.224 0.000 2.603 0.367 0.000 -0.656 -0.295 0.000 0.000 -0.038 0.005 0.008 -0.021 0.088 0.000 0.367 3.168 0.000 -0.295 -1.136 0.000 0.000 -0.015 -0.026 -0.026 0.000 0.000 -1.134 0.000 0.000 1.133 0.000 0.000 -0.049 0.032 0.000 0.000 0.000 -0.048 0.190 0.000 -0.656 -0.295 0.000 0.718 0.226 0.000 0.000 0.030 -0.003 -0.007 0.021 -0.074 0.000 -0.295 -1.136 0.000 0.226 1.114 0.000 0.000 0.012 0.020 0.025 0.000 0.000 0.056 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.039 0.000 0.000 0.032 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.038 -0.015 0.000 0.030 0.012 0.000 0.000 0.005 -0.001 -0.001 -0.004 0.008 0.000 0.005 -0.026 0.000 -0.003 0.020 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.008 -0.026 0.000 -0.007 0.025 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130527 Edisp (eV): -9.52846 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127407.65882126715.29477************ -0.00000 0.00000 710.45406 Hartree136412.69324136407.15206************ -0.00000 -0.00000 440.28418 E(xc) -2505.57407 -2509.41806 -2506.57512 -0.00000 0.00000 2.13585 Local ************************254699.85569 -0.00000 0.00000 -1101.18801 n-local -683.10096 -691.87398 -680.73929 -0.00000 -0.00000 -2.74885 augment 154.42501 170.07757 155.97751 0.00000 0.00000 -2.62471 Kinetic 10155.35221 10374.57531 10178.58531 -0.00000 0.00000 -46.70291 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.70883 -11.20514 -8.36027 -0.00000 -0.00000 0.41607 ------------------------------------------------------------------------------------- Total -5.29365 -5.79291 -3.97440 0.00000 0.00000 0.02567 in kB -2.20062 -2.40817 -1.65220 0.00000 0.00000 0.01067 external pressure = -2.09 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.602E+02 -.453E-12 0.133E+04 0.596E+02 0.480E-13 -.133E+04 0.586E+00 0.000E+00 -.136E+01 0.178E-02 -.358E-11 -.173E-02 -.510E+02 0.101E-11 0.873E+03 0.505E+02 -.392E-12 -.870E+03 0.525E+00 0.000E+00 -.318E+01 -.812E-04 -.144E-11 -.279E-02 0.863E+02 -.651E+02 0.669E+03 -.865E+02 0.647E+02 -.666E+03 0.128E+00 0.406E+00 -.241E+01 -.983E-03 -.258E-02 -.287E-02 0.863E+02 0.651E+02 0.669E+03 -.865E+02 -.647E+02 -.666E+03 0.128E+00 -.406E+00 -.241E+01 -.983E-03 0.258E-02 -.287E-02 -.830E+02 0.154E-11 0.773E+03 0.826E+02 0.459E-12 -.773E+03 0.332E+00 0.000E+00 -.605E+00 0.871E-03 0.149E-12 -.201E-02 -.606E+02 0.269E-11 0.135E+04 0.593E+02 0.215E-12 -.134E+04 0.131E+01 0.000E+00 -.254E+01 -.126E-02 0.821E-12 -.121E-02 -.631E+01 -.445E+02 0.135E+04 0.744E+01 0.449E+02 -.135E+04 -.104E+01 -.440E+00 -.306E+01 -.937E-03 0.166E-02 0.182E-03 -.631E+01 0.445E+02 0.135E+04 0.744E+01 -.449E+02 -.135E+04 -.104E+01 0.440E+00 -.306E+01 -.937E-03 -.166E-02 0.182E-03 -.468E+01 0.213E+02 0.230E+03 0.440E+01 -.206E+02 -.229E+03 0.294E+00 -.651E+00 -.108E+01 0.269E-03 -.584E-03 -.316E-03 -.468E+01 -.213E+02 0.230E+03 0.440E+01 0.206E+02 -.229E+03 0.294E+00 0.651E+00 -.108E+01 0.269E-03 0.584E-03 -.316E-03 -.139E+02 0.638E+01 -.130E+03 0.138E+02 -.577E+01 0.132E+03 0.612E-01 -.598E+00 -.191E+01 0.855E-04 -.172E-03 -.538E-03 -.139E+02 -.638E+01 -.130E+03 0.138E+02 0.577E+01 0.132E+03 0.612E-01 0.598E+00 -.191E+01 0.855E-04 0.172E-03 -.538E-03 0.113E+02 -.266E-13 -.152E+03 -.116E+02 0.223E-12 0.153E+03 0.299E+00 0.000E+00 -.156E+01 0.884E-03 -.268E-12 -.155E-03 0.533E+01 0.454E-12 -.136E+03 -.498E+01 0.151E-12 0.137E+03 -.360E+00 0.000E+00 -.123E+01 -.399E-04 0.939E-14 -.972E-03 -.705E+00 0.195E+02 -.151E+03 0.436E+00 -.194E+02 0.153E+03 0.261E+00 -.127E+00 -.188E+01 -.208E-03 -.796E-03 -.381E-04 -.705E+00 -.195E+02 -.151E+03 0.436E+00 0.194E+02 0.153E+03 0.261E+00 0.127E+00 -.188E+01 -.208E-03 0.796E-03 -.381E-04 0.633E+01 0.271E+02 0.785E+02 -.656E+01 -.292E+02 -.745E+02 0.193E+00 0.206E+01 -.412E+01 0.409E-02 -.973E-03 -.295E-02 0.633E+01 -.271E+02 0.785E+02 -.656E+01 0.292E+02 -.745E+02 0.193E+00 -.206E+01 -.412E+01 0.409E-02 0.973E-03 -.295E-02 -.343E+01 0.128E+02 0.109E+03 0.473E+01 -.135E+02 -.108E+03 -.128E+01 0.656E+00 -.536E+00 -.738E-04 -.776E-03 -.407E-02 -.343E+01 -.128E+02 0.109E+03 0.473E+01 0.135E+02 -.108E+03 -.128E+01 -.656E+00 -.536E+00 -.738E-04 0.776E-03 -.407E-02 0.222E+02 0.435E+02 -.859E+03 -.206E+02 -.440E+02 0.866E+03 -.164E+01 0.524E+00 -.687E+01 0.606E-03 -.723E-03 0.323E-02 0.222E+02 -.435E+02 -.859E+03 -.206E+02 0.440E+02 0.866E+03 -.164E+01 -.524E+00 -.687E+01 0.606E-03 0.723E-03 0.323E-02 -.817E+01 0.160E+02 -.845E+03 0.894E+01 -.147E+02 0.853E+03 -.848E+00 -.138E+01 -.761E+01 0.156E-02 0.202E-02 -.540E-02 -.817E+01 -.160E+02 -.845E+03 0.894E+01 0.147E+02 0.853E+03 -.848E+00 0.138E+01 -.761E+01 0.156E-02 -.202E-02 -.540E-02 0.118E+02 -.671E-12 0.866E+03 -.116E+02 -.244E-12 -.866E+03 -.167E+00 0.000E+00 0.124E+00 -.829E-03 -.980E-12 -.160E-02 -.639E+02 -.515E-11 0.287E+03 0.640E+02 0.322E-11 -.287E+03 -.141E+00 0.000E+00 -.782E+00 0.219E-02 -.165E-11 -.122E-02 -.487E+02 -.546E+02 0.622E+03 0.492E+02 0.548E+02 -.621E+03 -.332E+00 -.234E+00 -.691E+00 -.133E-02 -.881E-03 -.477E-03 -.487E+02 0.546E+02 0.622E+03 0.492E+02 -.548E+02 -.621E+03 -.332E+00 0.234E+00 -.691E+00 -.133E-02 0.881E-03 -.477E-03 0.131E+02 -.520E-13 0.100E+04 -.126E+02 0.256E-12 -.100E+04 -.626E+00 0.000E+00 0.579E+00 -.181E-03 0.146E-11 -.149E-03 0.280E+02 -.268E-11 0.110E+04 -.285E+02 0.155E-12 -.110E+04 0.553E+00 0.000E+00 0.615E+00 -.353E-03 0.854E-12 -.375E-03 0.483E+02 -.328E+02 0.110E+04 -.488E+02 0.332E+02 -.110E+04 0.527E+00 -.413E+00 0.104E+01 0.620E-03 0.604E-03 0.328E-03 0.483E+02 0.328E+02 0.110E+04 -.488E+02 -.332E+02 -.110E+04 0.527E+00 0.413E+00 0.104E+01 0.620E-03 -.604E-03 0.328E-03 -.145E+03 -.136E+03 -.143E+03 0.171E+03 0.164E+03 0.161E+03 -.261E+02 -.283E+02 -.183E+02 -.236E-02 -.869E-03 -.105E-02 -.145E+03 0.136E+03 -.143E+03 0.171E+03 -.164E+03 0.161E+03 -.261E+02 0.283E+02 -.183E+02 -.236E-02 0.869E-03 -.105E-02 -.128E+03 0.246E+03 -.302E+02 0.155E+03 -.282E+03 0.360E+02 -.272E+02 0.359E+02 -.583E+01 -.825E-03 -.790E-03 -.191E-02 -.128E+03 -.246E+03 -.302E+02 0.155E+03 0.282E+03 0.360E+02 -.272E+02 -.359E+02 -.583E+01 -.825E-03 0.790E-03 -.191E-02 0.234E+03 0.652E+02 -.131E+03 -.277E+03 -.719E+02 0.146E+03 0.424E+02 0.674E+01 -.160E+02 0.391E-02 -.980E-03 -.199E-02 0.234E+03 -.652E+02 -.131E+03 -.277E+03 0.719E+02 0.146E+03 0.424E+02 -.674E+01 -.160E+02 0.391E-02 0.980E-03 -.199E-02 -.879E+02 -.200E+03 -.852E+02 0.102E+03 0.238E+03 0.968E+02 -.139E+02 -.381E+02 -.117E+02 0.238E-02 -.112E-02 -.850E-03 -.879E+02 0.200E+03 -.852E+02 0.102E+03 -.238E+03 0.968E+02 -.139E+02 0.381E+02 -.117E+02 0.238E-02 0.112E-02 -.850E-03 -.557E+02 0.216E+03 -.590E+02 0.626E+02 -.256E+03 0.703E+02 -.691E+01 0.402E+02 -.113E+02 0.306E-04 -.338E-05 -.148E-02 -.557E+02 -.216E+03 -.590E+02 0.626E+02 0.256E+03 0.703E+02 -.691E+01 -.402E+02 -.113E+02 0.306E-04 0.338E-05 -.148E-02 0.199E+03 -.383E+02 0.115E+02 -.237E+03 0.507E+02 -.438E+01 0.372E+02 -.124E+02 -.713E+01 0.932E-03 -.238E-02 -.223E-02 0.199E+03 0.383E+02 0.115E+02 -.237E+03 -.507E+02 -.438E+01 0.372E+02 0.124E+02 -.713E+01 0.932E-03 0.238E-02 -.223E-02 0.168E+02 -.186E+02 0.610E+03 -.221E+02 0.290E+02 -.643E+03 0.528E+01 -.104E+02 0.329E+02 0.161E-02 -.111E-02 -.227E-02 0.168E+02 0.186E+02 0.610E+03 -.221E+02 -.290E+02 -.643E+03 0.528E+01 0.104E+02 0.329E+02 0.161E-02 0.111E-02 -.227E-02 -.692E+02 0.175E+02 0.654E+03 0.772E+02 -.165E+02 -.695E+03 -.795E+01 -.108E+01 0.413E+02 -.124E-02 -.121E-02 -.307E-02 -.692E+02 -.175E+02 0.654E+03 0.772E+02 0.165E+02 -.695E+03 -.795E+01 0.108E+01 0.413E+02 -.124E-02 0.121E-02 -.307E-02 0.129E+03 0.283E-11 -.169E+03 -.926E+02 0.402E-12 0.185E+03 -.364E+02 0.000E+00 -.156E+02 -.270E-02 -.163E-12 -.161E-02 -.372E+02 0.436E+02 0.629E+03 0.598E+02 -.265E+02 -.635E+03 -.225E+02 -.171E+02 0.606E+01 0.178E-02 -.701E-03 -.104E-02 -.372E+02 -.436E+02 0.629E+03 0.598E+02 0.265E+02 -.635E+03 -.225E+02 0.171E+02 0.606E+01 0.178E-02 0.701E-03 -.104E-02 -.188E+03 -.112E+03 -.223E+03 0.211E+03 0.110E+03 0.260E+03 -.225E+02 0.234E+01 -.367E+02 -.570E-03 -.172E-03 -.942E-03 -.188E+03 0.112E+03 -.223E+03 0.211E+03 -.110E+03 0.260E+03 -.225E+02 -.234E+01 -.367E+02 -.570E-03 0.172E-03 -.942E-03 -.191E+02 0.156E+03 -.307E+03 -.978E+01 -.149E+03 0.332E+03 0.289E+02 -.735E+01 -.252E+02 0.162E-02 -.178E-02 -.223E-03 -.191E+02 -.156E+03 -.307E+03 -.978E+01 0.149E+03 0.332E+03 0.289E+02 0.735E+01 -.252E+02 0.162E-02 0.178E-02 -.223E-03 0.488E+02 0.677E+02 0.539E+03 -.589E+02 -.429E+02 -.555E+03 0.100E+02 -.248E+02 0.158E+02 -.474E-03 -.122E-02 -.156E-02 0.488E+02 -.677E+02 0.539E+03 -.589E+02 0.429E+02 -.555E+03 0.100E+02 0.248E+02 0.158E+02 -.474E-03 0.122E-02 -.156E-02 0.724E+02 -.250E+03 -.644E+03 -.826E+02 0.284E+03 0.632E+03 0.102E+02 -.344E+02 0.120E+02 -.202E-02 0.984E-03 -.330E-02 0.724E+02 0.250E+03 -.644E+03 -.826E+02 -.284E+03 0.632E+03 0.102E+02 0.344E+02 0.120E+02 -.202E-02 -.984E-03 -.330E-02 0.133E+03 0.288E+03 -.749E+03 -.150E+03 -.321E+03 0.743E+03 0.161E+02 0.336E+02 0.621E+01 0.133E-02 -.146E-02 -.795E-03 0.133E+03 -.288E+03 -.749E+03 -.150E+03 0.321E+03 0.743E+03 0.161E+02 -.336E+02 0.621E+01 0.133E-02 0.146E-02 -.795E-03 -.262E+03 0.220E+02 -.654E+03 0.299E+03 -.170E+02 0.641E+03 -.362E+02 -.504E+01 0.134E+02 -.135E-02 -.898E-03 -.818E-03 -.262E+03 -.220E+02 -.654E+03 0.299E+03 0.170E+02 0.641E+03 -.362E+02 0.504E+01 0.134E+02 -.135E-02 0.898E-03 -.818E-03 0.186E+03 -.196E+03 -.721E+03 -.207E+03 0.224E+03 0.713E+03 0.209E+02 -.278E+02 0.839E+01 0.219E-02 -.109E-04 -.397E-03 0.186E+03 0.196E+03 -.721E+03 -.207E+03 -.224E+03 0.713E+03 0.209E+02 0.278E+02 0.839E+01 0.219E-02 0.109E-04 -.397E-03 0.131E+03 0.221E+03 -.660E+03 -.148E+03 -.248E+03 0.649E+03 0.168E+02 0.266E+02 0.109E+02 -.105E-02 0.513E-03 -.452E-02 0.131E+03 -.221E+03 -.660E+03 -.148E+03 0.248E+03 0.649E+03 0.168E+02 -.266E+02 0.109E+02 -.105E-02 -.513E-03 -.452E-02 -.280E+03 0.559E+02 -.750E+03 0.320E+03 -.634E+02 0.745E+03 -.402E+02 0.746E+01 0.480E+01 0.240E-02 0.476E-03 -.357E-02 -.280E+03 -.559E+02 -.750E+03 0.320E+03 0.634E+02 0.745E+03 -.402E+02 -.746E+01 0.480E+01 0.240E-02 -.476E-03 -.357E-02 0.113E+01 0.489E+02 -.125E+04 0.334E+01 -.476E+02 0.131E+04 -.448E+01 -.123E+01 -.531E+02 0.103E-02 -.352E-03 0.546E-02 0.113E+01 -.489E+02 -.125E+04 0.334E+01 0.476E+02 0.131E+04 -.448E+01 0.123E+01 -.531E+02 0.103E-02 0.352E-03 0.546E-02 0.344E+02 0.193E+02 -.125E+04 -.420E+02 -.200E+02 0.130E+04 0.761E+01 0.658E+00 -.535E+02 0.539E-03 0.174E-02 -.285E-02 0.344E+02 -.193E+02 -.125E+04 -.420E+02 0.200E+02 0.130E+04 0.761E+01 -.658E+00 -.535E+02 0.539E-03 -.174E-02 -.285E-02 -.127E+03 0.362E-11 -.590E+03 0.957E+02 0.305E-12 0.572E+03 0.314E+02 0.000E+00 0.181E+02 0.184E-02 0.653E-12 -.299E-02 0.138E+03 0.210E-11 -.260E+03 -.103E+03 0.644E-12 0.268E+03 -.355E+02 0.000E+00 -.852E+01 0.900E-03 -.563E-12 -.628E-03 -.146E+03 -.559E-12 -.571E+03 0.115E+03 0.103E-11 0.560E+03 0.305E+02 0.000E+00 0.106E+02 -.318E-03 -.199E-12 -.149E-02 -.147E+01 -.647E+02 0.901E+03 -.666E+01 0.970E+02 -.907E+03 0.814E+01 -.324E+02 0.575E+01 -.578E-03 0.144E-02 -.838E-03 -.147E+01 0.647E+02 0.901E+03 -.666E+01 -.970E+02 -.907E+03 0.814E+01 0.324E+02 0.575E+01 -.578E-03 -.144E-02 -.838E-03 0.123E+03 -.128E+03 -.568E+03 -.122E+03 0.127E+03 0.530E+03 -.110E+01 0.121E+01 0.383E+02 -.770E-03 -.210E-02 -.296E-03 0.123E+03 0.128E+03 -.568E+03 -.122E+03 -.127E+03 0.530E+03 -.110E+01 -.121E+01 0.383E+02 -.770E-03 0.210E-02 -.296E-03 0.101E+03 0.166E+03 -.544E+03 -.109E+03 -.167E+03 0.509E+03 0.795E+01 0.120E+01 0.354E+02 -.155E-02 -.102E-02 -.210E-02 0.101E+03 -.166E+03 -.544E+03 -.109E+03 0.167E+03 0.509E+03 0.795E+01 -.120E+01 0.354E+02 -.155E-02 0.102E-02 -.210E-02 0.148E+02 0.578E+01 0.862E+03 0.619E+01 0.391E+01 -.839E+03 -.210E+02 -.967E+01 -.239E+02 0.158E-02 0.194E-02 -.151E-02 0.148E+02 -.578E+01 0.862E+03 0.619E+01 -.391E+01 -.839E+03 -.210E+02 0.967E+01 -.239E+02 0.158E-02 -.194E-02 -.151E-02 0.613E+02 -.212E-12 0.275E+03 -.384E+02 0.380E-12 -.243E+03 -.229E+02 0.000E+00 -.321E+02 -.104E-02 0.173E-12 -.211E-02 -.134E+03 0.991E-12 -.947E+03 0.139E+03 0.135E-11 0.908E+03 -.442E+01 0.000E+00 0.397E+02 -.369E-02 -.312E-12 -.774E-03 0.414E+02 -.107E-12 0.876E+02 -.433E+02 -.443E-13 -.959E+02 0.181E+01 0.000E+00 0.830E+01 -.258E-03 -.454E-13 -.422E-03 0.898E+02 0.266E-12 -.921E+02 -.969E+02 0.183E-12 0.967E+02 0.710E+01 0.000E+00 -.464E+01 -.185E-03 -.220E-13 -.570E-03 0.539E+02 0.944E+01 0.149E+03 -.597E+02 -.959E+01 -.153E+03 0.582E+01 0.128E+00 0.373E+01 0.317E-03 -.172E-03 -.738E-04 0.539E+02 -.944E+01 0.149E+03 -.597E+02 0.959E+01 -.153E+03 0.582E+01 -.128E+00 0.373E+01 0.317E-03 0.172E-03 -.738E-04 -.856E+00 0.527E+02 0.306E+02 0.647E+00 -.580E+02 -.254E+02 0.191E+00 0.521E+01 -.521E+01 0.237E-03 -.373E-04 -.323E-03 -.856E+00 -.527E+02 0.306E+02 0.647E+00 0.580E+02 -.254E+02 0.191E+00 -.521E+01 -.521E+01 0.237E-03 0.373E-04 -.323E-03 -.422E+02 -.679E+01 0.731E+02 0.449E+02 0.515E+01 -.807E+02 -.275E+01 0.168E+01 0.757E+01 -.138E-03 -.117E-04 -.129E-03 -.422E+02 0.679E+01 0.731E+02 0.449E+02 -.515E+01 -.807E+02 -.275E+01 -.168E+01 0.757E+01 -.138E-03 0.117E-04 -.129E-03 0.202E+02 -.443E+02 -.186E+02 -.272E+02 0.476E+02 0.181E+02 0.706E+01 -.336E+01 0.513E+00 0.463E-04 -.620E-05 -.197E-03 0.202E+02 0.443E+02 -.186E+02 -.272E+02 -.476E+02 0.181E+02 0.706E+01 0.336E+01 0.513E+00 0.463E-04 0.620E-05 -.197E-03 -.636E+02 0.267E+02 -.679E+02 0.714E+02 -.256E+02 0.698E+02 -.779E+01 -.107E+01 -.192E+01 0.213E-03 -.348E-03 -.317E-03 -.636E+02 -.267E+02 -.679E+02 0.714E+02 0.256E+02 0.698E+02 -.779E+01 0.107E+01 -.192E+01 0.213E-03 0.348E-03 -.317E-03 -.499E+01 0.509E+02 0.530E+02 0.435E+01 -.547E+02 -.604E+02 0.682E+00 0.377E+01 0.733E+01 0.136E-03 -.438E-03 -.406E-03 -.499E+01 -.509E+02 0.530E+02 0.435E+01 0.547E+02 -.604E+02 0.682E+00 -.377E+01 0.733E+01 0.136E-03 0.438E-03 -.406E-03 0.874E+01 0.885E+02 0.978E+02 -.882E+01 -.964E+02 -.991E+02 0.932E-01 0.786E+01 0.134E+01 -.103E-03 0.110E-03 -.143E-03 0.874E+01 -.885E+02 0.978E+02 -.882E+01 0.964E+02 -.991E+02 0.932E-01 -.786E+01 0.134E+01 -.103E-03 -.110E-03 -.143E-03 -.150E+02 0.279E+01 0.140E+02 0.185E+02 -.161E+01 -.801E+01 -.348E+01 -.121E+01 -.597E+01 -.314E-03 -.387E-03 -.726E-03 -.150E+02 -.279E+01 0.140E+02 0.185E+02 0.161E+01 -.801E+01 -.348E+01 0.121E+01 -.597E+01 -.314E-03 0.387E-03 -.726E-03 -.357E+02 0.389E-13 -.218E+03 0.366E+02 0.183E-12 0.227E+03 -.843E+00 0.000E+00 -.847E+01 0.308E-03 0.102E-12 -.319E-03 -.935E+02 -.231E-12 -.547E+02 0.101E+03 -.317E-13 0.511E+02 -.775E+01 0.000E+00 0.360E+01 0.206E-03 0.385E-13 -.195E-03 0.438E+02 -.230E-13 0.529E+02 -.466E+02 0.851E-13 -.605E+02 0.274E+01 0.000E+00 0.762E+01 0.130E-04 -.515E-14 -.319E-03 -.397E+02 -.156E-12 -.180E+03 0.406E+02 0.209E-12 0.187E+03 -.901E+00 0.000E+00 -.696E+01 -.216E-03 -.258E-13 -.950E-03 0.933E+02 0.322E-12 -.115E+03 -.100E+03 0.132E-12 0.121E+03 0.666E+01 0.000E+00 -.522E+01 -.149E-03 -.938E-13 -.987E-04 -.106E+03 0.269E-12 -.541E+02 0.113E+03 0.181E-12 0.505E+02 -.768E+01 0.000E+00 0.366E+01 -.590E-03 -.326E-13 -.220E-03 -.505E+02 0.220E+02 0.965E+02 0.556E+02 -.244E+02 -.927E+02 -.507E+01 0.235E+01 -.380E+01 -.150E-03 0.237E-03 -.163E-03 -.505E+02 -.220E+02 0.965E+02 0.556E+02 0.244E+02 -.927E+02 -.507E+01 -.235E+01 -.380E+01 -.150E-03 -.237E-03 -.163E-03 0.200E+02 0.491E+02 0.193E+03 -.221E+02 -.553E+02 -.197E+03 0.210E+01 0.612E+01 0.398E+01 -.188E-04 0.139E-03 -.107E-03 0.200E+02 -.491E+02 0.193E+03 -.221E+02 0.553E+02 -.197E+03 0.210E+01 -.612E+01 0.398E+01 -.188E-04 -.139E-03 -.107E-03 0.631E+02 -.194E+02 -.165E+03 -.698E+02 0.176E+02 0.169E+03 0.671E+01 0.184E+01 -.432E+01 -.228E-03 -.357E-03 -.182E-03 0.631E+02 0.194E+02 -.165E+03 -.698E+02 -.176E+02 0.169E+03 0.671E+01 -.184E+01 -.432E+01 -.228E-03 0.357E-03 -.182E-03 -.926E+01 -.465E+02 -.163E+03 0.150E+02 0.499E+02 0.166E+03 -.572E+01 -.342E+01 -.390E+01 0.541E-04 -.260E-03 -.424E-05 -.926E+01 0.465E+02 -.163E+03 0.150E+02 -.499E+02 0.166E+03 -.572E+01 0.342E+01 -.390E+01 0.541E-04 0.260E-03 -.424E-05 0.436E+02 0.152E+02 -.191E+03 -.481E+02 -.125E+02 0.197E+03 0.446E+01 -.269E+01 -.633E+01 -.370E-03 -.487E-04 -.233E-03 0.436E+02 -.152E+02 -.191E+03 -.481E+02 0.125E+02 0.197E+03 0.446E+01 0.269E+01 -.633E+01 -.370E-03 0.487E-04 -.233E-03 -.117E+02 0.501E+02 -.133E+03 0.173E+02 -.533E+02 0.135E+03 -.561E+01 0.318E+01 -.213E+01 -.142E-03 -.152E-03 -.460E-03 -.117E+02 -.501E+02 -.133E+03 0.173E+02 0.533E+02 0.135E+03 -.561E+01 -.318E+01 -.213E+01 -.142E-03 0.152E-03 -.460E-03 0.177E+02 0.695E+02 0.167E+03 -.190E+02 -.771E+02 -.169E+03 0.128E+01 0.756E+01 0.170E+01 0.218E-03 0.139E-03 -.249E-03 0.177E+02 -.695E+02 0.167E+03 -.190E+02 0.771E+02 -.169E+03 0.128E+01 -.756E+01 0.170E+01 0.218E-03 -.139E-03 -.249E-03 0.458E+02 -.370E+02 0.197E+03 -.502E+02 0.419E+02 -.202E+03 0.441E+01 -.490E+01 0.435E+01 0.171E-03 0.332E-03 -.211E-03 0.458E+02 0.370E+02 0.197E+03 -.502E+02 -.419E+02 -.202E+03 0.441E+01 0.490E+01 0.435E+01 0.171E-03 -.332E-03 -.211E-03 -.170E+02 -.956E-13 0.146E+03 0.198E+02 0.506E-13 -.153E+03 -.278E+01 0.000E+00 0.679E+01 0.950E-04 0.961E-13 -.490E-03 0.646E+02 -.152E-12 -.206E+03 -.720E+02 0.172E-12 0.210E+03 0.753E+01 0.000E+00 -.387E+01 -.217E-03 -.772E-13 0.187E-03 0.848E+02 -.676E-12 0.521E+02 -.930E+02 0.581E-13 -.526E+02 0.821E+01 0.000E+00 0.559E+00 -.338E-03 -.183E-14 -.280E-03 -.807E+02 0.418E-12 -.210E+03 0.870E+02 0.254E-12 0.216E+03 -.633E+01 0.000E+00 -.569E+01 0.438E-03 -.448E-13 0.227E-03 ----------------------------------------------------------------------------------------------- 0.664E+02 0.563E-10 0.130E+03 0.753E-12 0.392E-12 0.301E-11 -.664E+02 0.000E+00 -.130E+03 0.214E-01 0.179E-11 -.127E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.95360 8.02780 1.54204 0.000041 0.000000 -0.002697 4.45542 8.02780 4.07498 0.005317 0.000000 -0.004351 5.58713 13.20231 4.56456 0.002349 -0.005748 0.009443 5.58713 2.85329 4.56456 0.002349 0.005748 0.009443 0.02069 0.00000 4.20688 0.002823 0.000000 -0.006702 3.41214 0.00000 1.34486 0.002727 0.000000 -0.000019 2.87192 4.94983 2.17730 0.005432 0.002036 0.001779 2.87192 11.10577 2.17730 0.005432 -0.002036 0.001779 8.87671 12.17540 3.26232 0.004723 -0.004933 -0.006910 8.87671 3.88020 3.26232 0.004723 0.004933 -0.006910 1.39778 12.19512 7.97876 -0.002254 0.000843 0.007152 1.39778 3.86048 7.97876 -0.002254 -0.000843 0.007152 8.39316 0.00000 8.23318 0.003066 0.000000 0.003452 3.46054 8.02780 7.97380 -0.005945 0.000000 0.000309 6.16865 11.79503 8.21068 0.004188 0.001708 0.004680 6.16865 4.26057 8.21068 0.004188 -0.001708 0.004680 8.53442 13.35090 6.15821 -0.047267 0.008917 0.013479 8.53442 2.70470 6.15821 -0.047267 -0.008917 0.013479 3.78821 10.75281 5.93897 0.005644 -0.002911 0.012863 3.78821 5.30279 5.93897 0.005644 0.002911 0.012863 8.52465 13.28386 9.90502 0.004985 0.014346 -0.023755 8.52465 2.77174 9.90502 0.004985 -0.014346 -0.023755 3.56932 10.76313 9.81307 -0.039272 -0.052846 0.121249 3.56932 5.29247 9.81307 -0.039272 0.052846 0.121249 1.38049 8.02780 2.77298 -0.001796 0.000000 0.002597 7.55456 8.02780 4.89790 -0.001980 0.000000 -0.002087 2.76521 14.11968 3.69340 0.000826 -0.000393 0.001468 2.76521 1.93592 3.69340 0.000826 0.000393 0.001468 6.45282 0.00000 1.99908 -0.010252 0.000000 0.011119 0.41039 0.00000 1.02781 -0.003394 0.000000 -0.003532 5.69243 5.71296 1.17117 -0.000684 -0.005456 0.007799 5.69243 10.34264 1.17117 -0.000684 0.005456 0.007799 4.76096 11.65253 6.59731 -0.009077 -0.026545 -0.013169 4.76096 4.40307 6.59731 -0.009077 0.026545 -0.013169 9.49987 12.28049 6.44594 0.020727 -0.011400 0.004857 9.49987 3.77511 6.44594 0.020727 0.011400 0.004857 7.19417 13.04778 6.66365 0.015260 0.001490 -0.016055 7.19417 3.00782 6.66365 0.015260 -0.001490 -0.016055 9.03199 14.67974 6.61272 0.001841 0.002173 -0.007871 9.03199 1.37586 6.61272 0.001841 -0.002173 -0.007871 3.95099 9.35524 6.39651 0.011425 0.020742 -0.006130 3.95099 6.70036 6.39651 0.011425 -0.020742 -0.006130 2.38425 11.23580 6.19135 -0.002154 0.006065 0.000491 2.38425 4.81980 6.19135 -0.002154 -0.006065 0.000491 8.42338 13.47768 4.63072 -0.003765 0.007635 0.006809 8.42338 2.57792 4.63072 -0.003765 -0.007635 0.006809 4.03718 10.78116 4.45956 0.002652 0.010005 0.009054 4.03718 5.27444 4.45956 0.002652 -0.010005 0.009054 1.48277 8.02780 7.12564 0.006291 0.000000 0.010255 7.80799 10.48668 3.19077 0.008623 0.014049 0.004669 7.80799 5.56892 3.19077 0.008623 -0.014049 0.004669 2.08853 14.03496 7.10886 0.001280 -0.008542 0.007509 2.08853 2.02064 7.10886 0.001280 0.008542 0.007509 7.31767 10.12229 7.50999 -0.034765 0.009822 -0.000880 7.31767 5.93331 7.50999 -0.034765 -0.009822 -0.000880 0.80773 10.99465 4.00925 -0.009658 0.000312 -0.009372 0.80773 5.06095 4.00925 -0.009658 -0.000312 -0.009372 2.97722 11.99261 9.15649 -0.001870 0.033022 -0.016720 2.97722 4.06299 9.15649 -0.001870 -0.033022 -0.016720 7.75009 12.07058 9.43507 -0.007509 -0.018769 0.002312 7.75009 3.98502 9.43507 -0.007509 0.018769 0.002312 0.24641 13.24601 9.21122 0.004500 -0.009928 -0.000411 0.24641 2.80959 9.21122 0.004500 0.009928 -0.000411 7.77535 14.50801 9.38033 -0.011783 -0.000068 0.009648 7.77535 1.54759 9.38033 -0.011783 0.000068 0.009648 2.85599 9.56739 9.14952 -0.002520 0.011087 -0.003818 2.85599 6.48821 9.14952 -0.002520 -0.011087 -0.003818 5.00553 10.70943 9.42358 0.030024 0.002406 -0.015162 5.00553 5.34617 9.42358 0.030024 -0.002406 -0.015162 8.64445 13.32775 11.33924 -0.003039 0.001553 0.000360 8.64445 2.72785 11.33924 -0.003039 -0.001553 0.000360 3.36412 10.74531 11.23623 0.014800 -0.000221 -0.081590 3.36412 5.31029 11.23623 0.014800 0.000221 -0.081590 5.35592 8.02780 8.68878 0.012532 0.000000 0.021021 6.51181 0.00000 7.33197 0.000125 0.000000 -0.001704 0.74308 0.00000 8.82505 -0.019546 0.000000 -0.022694 0.58770 2.95850 2.00776 -0.001562 0.002419 0.001329 0.58770 13.09710 2.00776 -0.001562 -0.002419 0.001329 5.28629 13.62587 8.71784 -0.000092 0.001658 0.003026 5.28629 2.42973 8.71784 -0.000092 -0.001658 0.003026 0.42820 10.39215 8.63212 -0.002705 0.002503 -0.006530 0.42820 5.66345 8.63212 -0.002705 -0.002503 -0.006530 7.28682 3.11702 2.07042 0.006230 0.007566 0.015241 7.28682 12.93858 2.07042 0.006230 -0.007566 0.015241 5.33533 0.00000 4.81994 -0.014118 0.000000 0.002445 0.92681 0.00000 11.40636 -0.031712 0.000000 0.018930 1.25282 8.02780 6.18460 -0.014056 0.000000 0.000068 0.65478 8.02780 7.63444 -0.004894 0.000000 -0.002482 6.95580 10.45113 2.65030 -0.004962 -0.007832 -0.013069 6.95580 5.60447 2.65030 -0.004962 0.007832 -0.013069 7.76606 9.77245 3.88753 0.005261 -0.012057 -0.000044 7.76606 6.28315 3.88753 0.005261 0.012057 -0.000044 2.39092 13.84420 6.19904 0.002924 -0.001158 -0.007930 2.39092 2.21140 6.19904 0.002924 0.001158 -0.007930 1.19753 14.45427 7.00816 0.000820 0.001817 0.000812 1.19753 1.60133 7.00816 0.000820 -0.001817 0.000812 8.27314 10.24068 7.71618 0.038539 0.007852 0.009749 8.27314 5.81492 7.71618 0.038539 -0.007852 0.009749 7.26036 9.68333 6.64108 0.014846 -0.003862 -0.004698 7.26036 6.37227 6.64108 0.014846 0.003862 -0.004698 0.80224 10.02190 3.85322 0.004645 0.003888 0.007448 0.80224 6.03370 3.85322 0.004645 -0.003888 0.007448 1.32034 11.14769 4.87053 0.001848 -0.002810 0.002904 1.32034 4.90791 4.87053 0.001848 0.002810 0.002904 5.47345 8.02780 9.65343 -0.000341 0.000000 -0.033566 6.24078 8.02780 8.29412 -0.000360 0.000000 -0.001117 6.16395 0.00000 6.41515 0.000287 0.000000 0.013078 0.88910 0.00000 9.82341 -0.012790 0.000000 -0.003325 5.73563 0.00000 7.91666 0.009768 0.000000 -0.005782 1.61923 0.00000 8.41367 0.020163 0.000000 0.009708 1.34605 2.59939 2.57745 -0.003254 -0.000374 -0.002555 1.34605 13.45621 2.57745 -0.003254 0.000374 -0.002555 0.31516 2.14682 1.49651 -0.001529 -0.003299 -0.004197 0.31516 13.90878 1.49651 -0.001529 0.003299 -0.004197 4.49984 13.41574 9.26568 0.006731 -0.008072 -0.003195 4.49984 2.63986 9.26568 0.006731 0.008072 -0.003195 6.00463 14.06141 9.24870 -0.005180 -0.007308 -0.004249 6.00463 1.99419 9.24870 -0.005180 0.007308 -0.004249 9.51388 10.70670 9.40592 -0.002443 -0.001303 0.002776 9.51388 5.34890 9.40592 -0.002443 0.001303 0.002776 1.26684 9.92606 8.97041 0.009153 0.001364 0.003704 1.26684 6.12954 8.97041 0.009153 -0.001364 0.003704 7.11100 2.17078 1.84094 -0.002301 -0.014180 -0.000787 7.11100 13.88482 1.84094 -0.002301 0.014180 -0.000787 6.72654 3.71249 1.51657 -0.011217 0.009447 -0.012782 6.72654 12.34311 1.51657 -0.011217 -0.009447 -0.012782 5.68878 0.00000 3.88540 0.000362 0.000000 -0.009177 0.07496 0.00000 11.87575 0.023702 0.000000 -0.026946 4.36133 0.00000 4.73186 0.010001 0.000000 0.001427 1.63144 0.00000 12.07030 -0.014847 0.000000 0.010308 ----------------------------------------------------------------------------------- total drift: -0.002073 0.000000 -0.010592 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4776922863 eV energy without entropy= -680.4776922863 energy(sigma->0) = -680.47769229 d Force = 0.5383846E-04[-0.141E-03, 0.248E-03] d Energy = 0.6832147E-04-0.145E-04 d Force = 0.1394913E+01[ 0.140E+01, 0.139E+01] d Ewald = 0.1394913E+01 0.201E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1235017E-04 (-0.1522901E-02) number of electron 559.9999998 magnetization augmentation part 34.9616010 magnetization free energy = -0.670949222788E+03 energy without entropy= -0.670949222788E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3197209E-04 (-0.3504816E-04) number of electron 559.9999998 magnetization augmentation part 34.9614574 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0011 1.0011 free energy = -0.670949254761E+03 energy without entropy= -0.670949254761E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) : 0.8123388E-06 (-0.6915900E-06) number of electron 559.9999998 magnetization augmentation part 34.9614574 magnetization free energy = -0.670949253948E+03 energy without entropy= -0.670949253948E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0939 2 -39.8093 3 -39.5933 4 -39.5933 5 -39.9260 6 -40.5857 7 -40.4975 8 -40.4975 9 -44.2113 10 -44.2113 11 -42.4075 12 -42.4075 13 -42.3417 14 -42.3696 15 -42.3235 16 -42.3235 17 -99.0889 18 -99.0889 19 -98.7358 20 -98.7358 21 -97.1060 22 -97.1060 23 -97.2167 24 -97.2167 25 -98.1659 26 -98.3638 27 -98.1916 28 -98.1916 29 -98.1005 30 -97.5083 31 -98.1249 32 -98.1249 33 -78.2798 34 -78.2798 35 -78.5450 36 -78.5450 37 -78.5258 38 -78.5258 39 -78.7023 40 -78.7023 41 -78.2811 42 -78.2811 43 -78.4172 44 -78.4172 45 -78.9855 46 -78.9855 47 -78.2614 48 -78.2614 49 -79.3950 50 -80.3040 51 -80.3040 52 -78.9231 53 -78.9231 54 -79.0153 55 -79.0153 56 -79.9856 57 -79.9856 58 -77.0340 59 -77.0340 60 -76.8830 61 -76.8830 62 -76.8316 63 -76.8316 64 -76.9909 65 -76.9909 66 -77.1999 67 -77.1999 68 -76.9381 69 -76.9381 70 -76.1894 71 -76.1894 72 -76.2735 73 -76.2735 74 -78.5348 75 -78.6475 76 -77.9702 77 -80.2129 78 -80.2129 79 -78.1466 80 -78.1466 81 -78.5410 82 -78.5410 83 -80.3719 84 -80.3719 85 -79.5887 86 -77.9278 87 -43.4537 88 -43.2272 89 -43.3173 90 -43.3173 91 -43.5339 92 -43.5339 93 -42.7872 94 -42.7872 95 -42.4288 96 -42.4288 97 -42.4182 98 -42.4182 99 -42.9005 100 -42.9005 101 -43.6361 102 -43.6361 103 -42.6366 104 -42.6366 105 -42.3488 106 -42.4896 107 -42.3603 108 -40.8404 109 -42.5847 110 -42.2687 111 -43.2218 112 -43.2218 113 -43.4046 114 -43.4046 115 -41.7324 116 -41.7324 117 -41.4463 118 -41.4463 119 -42.1656 120 -42.1656 121 -41.3577 122 -41.3577 123 -43.6957 124 -43.6957 125 -43.7943 126 -43.7943 127 -42.9266 128 -41.7107 129 -43.4564 130 -42.0077 E-fermi : -2.6618 XC(G=0): -3.8763 alpha+bet : -3.0568 Fermi energy: -2.6617926829 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7943 2.00000 2 -33.3007 2.00000 3 -33.2196 2.00000 4 -33.2195 2.00000 5 -32.6420 2.00000 6 -32.5364 2.00000 7 -32.3358 2.00000 8 -32.3353 2.00000 9 -27.5202 2.00000 10 -27.5132 2.00000 11 -27.0985 2.00000 12 -27.0905 2.00000 13 -25.5759 2.00000 14 -25.5696 2.00000 15 -25.4533 2.00000 16 -25.4476 2.00000 17 -25.0055 2.00000 18 -25.0036 2.00000 19 -24.7944 2.00000 20 -24.7914 2.00000 21 -24.7596 2.00000 22 -24.7578 2.00000 23 -24.5024 2.00000 24 -24.5007 2.00000 25 -24.2615 2.00000 26 -24.1115 2.00000 27 -23.7488 2.00000 28 -23.7184 2.00000 29 -23.6936 2.00000 30 -23.6779 2.00000 31 -23.4099 2.00000 32 -23.3552 2.00000 33 -23.3474 2.00000 34 -23.3211 2.00000 35 -23.3158 2.00000 36 -23.2582 2.00000 37 -23.2087 2.00000 38 -23.1936 2.00000 39 -23.1015 2.00000 40 -23.0944 2.00000 41 -23.0220 2.00000 42 -22.9635 2.00000 43 -22.9018 2.00000 44 -22.8855 2.00000 45 -22.8347 2.00000 46 -22.7669 2.00000 47 -22.7636 2.00000 48 -22.7481 2.00000 49 -22.7434 2.00000 50 -22.3893 2.00000 51 -21.5062 2.00000 52 -21.4970 2.00000 53 -21.4208 2.00000 54 -21.4124 2.00000 55 -21.3567 2.00000 56 -21.3409 2.00000 57 -21.3268 2.00000 58 -21.3094 2.00000 59 -21.2693 2.00000 60 -21.2587 2.00000 61 -21.2438 2.00000 62 -21.2281 2.00000 63 -17.9930 2.00000 64 -17.8938 2.00000 65 -17.8248 2.00000 66 -17.7769 2.00000 67 -17.7602 2.00000 68 -17.6719 2.00000 69 -17.6549 2.00000 70 -17.3112 2.00000 71 -17.2348 2.00000 72 -17.1785 2.00000 73 -17.1421 2.00000 74 -16.8286 2.00000 75 -16.7829 2.00000 76 -16.7626 2.00000 77 -16.7363 2.00000 78 -16.7213 2.00000 79 -16.7127 2.00000 80 -16.6489 2.00000 81 -16.6473 2.00000 82 -16.5395 2.00000 83 -16.1690 2.00000 84 -16.1581 2.00000 85 -16.0710 2.00000 86 -16.0697 2.00000 87 -16.0368 2.00000 88 -16.0183 2.00000 89 -15.8976 2.00000 90 -15.8801 2.00000 91 -15.8583 2.00000 92 -15.8501 2.00000 93 -15.8391 2.00000 94 -15.8341 2.00000 95 -13.4849 2.00000 96 -13.3294 2.00000 97 -13.2056 2.00000 98 -13.1241 2.00000 99 -13.0030 2.00000 100 -12.8285 2.00000 101 -12.6528 2.00000 102 -12.5560 2.00000 103 -12.4089 2.00000 104 -12.3603 2.00000 105 -12.2383 2.00000 106 -12.2230 2.00000 107 -12.1923 2.00000 108 -12.0500 2.00000 109 -11.8443 2.00000 110 -11.8352 2.00000 111 -11.7382 2.00000 112 -11.6756 2.00000 113 -11.6626 2.00000 114 -11.6056 2.00000 115 -11.5458 2.00000 116 -11.3506 2.00000 117 -11.3206 2.00000 118 -11.1657 2.00000 119 -11.0985 2.00000 120 -11.0308 2.00000 121 -10.9676 2.00000 122 -10.9564 2.00000 123 -10.8947 2.00000 124 -10.8479 2.00000 125 -10.7644 2.00000 126 -10.7546 2.00000 127 -10.7030 2.00000 128 -10.6602 2.00000 129 -10.5946 2.00000 130 -10.5868 2.00000 131 -10.5003 2.00000 132 -10.4153 2.00000 133 -10.4028 2.00000 134 -10.2108 2.00000 135 -10.1674 2.00000 136 -10.1008 2.00000 137 -10.0858 2.00000 138 -10.0504 2.00000 139 -9.9584 2.00000 140 -9.9296 2.00000 141 -9.6989 2.00000 142 -9.6606 2.00000 143 -9.5443 2.00000 144 -9.4202 2.00000 145 -9.3721 2.00000 146 -9.3708 2.00000 147 -9.3478 2.00000 148 -9.2773 2.00000 149 -9.2436 2.00000 150 -8.9926 2.00000 151 -8.9687 2.00000 152 -8.9080 2.00000 153 -8.8931 2.00000 154 -8.6998 2.00000 155 -8.3977 2.00000 156 -8.3622 2.00000 157 -8.3444 2.00000 158 -8.3157 2.00000 159 -8.2210 2.00000 160 -8.1688 2.00000 161 -8.0516 2.00000 162 -8.0061 2.00000 163 -7.9670 2.00000 164 -7.9014 2.00000 165 -7.8944 2.00000 166 -7.8428 2.00000 167 -7.8092 2.00000 168 -7.7765 2.00000 169 -7.7463 2.00000 170 -7.6667 2.00000 171 -7.6657 2.00000 172 -7.5873 2.00000 173 -7.5111 2.00000 174 -7.4569 2.00000 175 -7.4491 2.00000 176 -7.3376 2.00000 177 -7.3305 2.00000 178 -7.2909 2.00000 179 -7.2882 2.00000 180 -7.2443 2.00000 181 -7.2298 2.00000 182 -7.2011 2.00000 183 -7.1822 2.00000 184 -7.1095 2.00000 185 -7.0728 2.00000 186 -7.0680 2.00000 187 -7.0056 2.00000 188 -6.9854 2.00000 189 -6.9304 2.00000 190 -6.9081 2.00000 191 -6.9038 2.00000 192 -6.8361 2.00000 193 -6.7634 2.00000 194 -6.7085 2.00000 195 -6.7056 2.00000 196 -6.6491 2.00000 197 -6.6133 2.00000 198 -6.5391 2.00000 199 -6.4505 2.00000 200 -6.4358 2.00000 201 -6.4167 2.00000 202 -6.3389 2.00000 203 -6.2424 2.00000 204 -6.2230 2.00000 205 -6.1998 2.00000 206 -6.1261 2.00000 207 -6.1183 2.00000 208 -6.0888 2.00000 209 -6.0777 2.00000 210 -6.0653 2.00000 211 -6.0512 2.00000 212 -6.0231 2.00000 213 -6.0174 2.00000 214 -6.0117 2.00000 215 -6.0071 2.00000 216 -5.9732 2.00000 217 -5.9463 2.00000 218 -5.9379 2.00000 219 -5.9134 2.00000 220 -5.8859 2.00000 221 -5.8821 2.00000 222 -5.8806 2.00000 223 -5.8232 2.00000 224 -5.8084 2.00000 225 -5.7810 2.00000 226 -5.7788 2.00000 227 -5.7566 2.00000 228 -5.7362 2.00000 229 -5.6980 2.00000 230 -5.6862 2.00000 231 -5.6575 2.00000 232 -5.6383 2.00000 233 -5.6313 2.00000 234 -5.5426 2.00000 235 -5.5199 2.00000 236 -5.4685 2.00000 237 -5.4141 2.00000 238 -5.3233 2.00000 239 -5.2921 2.00000 240 -5.2596 2.00000 241 -5.2134 2.00000 242 -5.1894 2.00000 243 -5.1621 2.00000 244 -5.1456 2.00000 245 -5.1381 2.00000 246 -5.1024 2.00000 247 -5.0936 2.00000 248 -5.0844 2.00000 249 -5.0626 2.00000 250 -5.0427 2.00000 251 -5.0228 2.00000 252 -5.0162 2.00000 253 -4.9932 2.00000 254 -4.9902 2.00000 255 -4.9728 2.00000 256 -4.9239 2.00000 257 -4.8788 2.00000 258 -4.8261 2.00000 259 -4.8109 2.00000 260 -4.7911 2.00000 261 -4.7871 2.00000 262 -4.7387 2.00000 263 -4.7329 2.00000 264 -4.7052 2.00000 265 -4.6793 2.00000 266 -4.5760 2.00000 267 -4.4562 2.00000 268 -4.3311 2.00000 269 -3.9058 2.00000 270 -3.7348 2.00000 271 -3.6049 2.00000 272 -3.4658 2.00000 273 -3.1397 2.00000 274 -3.0871 2.00000 275 -3.0858 2.00000 276 -3.0568 2.00000 277 -3.0282 2.00000 278 -2.9466 2.00000 279 -2.9209 2.00000 280 -2.9021 2.00000 281 -0.5637 0.00000 282 0.2188 0.00000 283 0.2553 0.00000 284 0.6956 0.00000 285 1.1208 0.00000 286 1.1773 0.00000 287 1.1978 0.00000 288 1.3625 0.00000 289 1.4623 0.00000 290 1.5457 0.00000 291 1.7286 0.00000 292 1.7568 0.00000 293 1.8141 0.00000 294 1.8537 0.00000 295 1.9794 0.00000 296 2.0452 0.00000 297 2.0860 0.00000 298 2.1817 0.00000 299 2.2352 0.00000 300 2.2580 0.00000 301 2.3505 0.00000 302 2.3815 0.00000 303 2.4379 0.00000 304 2.4711 0.00000 305 2.5762 0.00000 306 2.6345 0.00000 307 2.6935 0.00000 308 2.7785 0.00000 309 2.7897 0.00000 310 2.8015 0.00000 311 2.8527 0.00000 312 2.8696 0.00000 313 2.9048 0.00000 314 2.9631 0.00000 315 3.0515 0.00000 316 3.0524 0.00000 317 3.1381 0.00000 318 3.1664 0.00000 319 3.1795 0.00000 320 3.1953 0.00000 321 3.2861 0.00000 322 3.2901 0.00000 323 3.3376 0.00000 324 3.3783 0.00000 325 3.4208 0.00000 326 3.4244 0.00000 327 3.5005 0.00000 328 3.5073 0.00000 329 3.5501 0.00000 330 3.5512 0.00000 331 3.6099 0.00000 332 3.6705 0.00000 333 3.6708 0.00000 334 3.7201 0.00000 335 3.7242 0.00000 336 3.7541 0.00000 337 3.7861 0.00000 338 3.8256 0.00000 339 3.8731 0.00000 340 3.8901 0.00000 341 3.9352 0.00000 342 3.9375 0.00000 343 3.9828 0.00000 344 4.0135 0.00000 345 4.0217 0.00000 346 4.0468 0.00000 347 4.0541 0.00000 348 4.0843 0.00000 349 4.1212 0.00000 350 4.1378 0.00000 351 4.1737 0.00000 352 4.1760 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7943 2.00000 2 -33.3007 2.00000 3 -33.2196 2.00000 4 -33.2195 2.00000 5 -32.6420 2.00000 6 -32.5364 2.00000 7 -32.3358 2.00000 8 -32.3353 2.00000 9 -27.5201 2.00000 10 -27.5131 2.00000 11 -27.0987 2.00000 12 -27.0906 2.00000 13 -25.5752 2.00000 14 -25.5689 2.00000 15 -25.4540 2.00000 16 -25.4484 2.00000 17 -25.0056 2.00000 18 -25.0037 2.00000 19 -24.7945 2.00000 20 -24.7914 2.00000 21 -24.7597 2.00000 22 -24.7579 2.00000 23 -24.5021 2.00000 24 -24.5003 2.00000 25 -24.2615 2.00000 26 -24.1116 2.00000 27 -23.7481 2.00000 28 -23.7178 2.00000 29 -23.6959 2.00000 30 -23.6798 2.00000 31 -23.4092 2.00000 32 -23.3541 2.00000 33 -23.3447 2.00000 34 -23.3220 2.00000 35 -23.3151 2.00000 36 -23.2577 2.00000 37 -23.2087 2.00000 38 -23.1938 2.00000 39 -23.0992 2.00000 40 -23.0932 2.00000 41 -23.0221 2.00000 42 -22.9646 2.00000 43 -22.9042 2.00000 44 -22.8870 2.00000 45 -22.8345 2.00000 46 -22.7664 2.00000 47 -22.7631 2.00000 48 -22.7488 2.00000 49 -22.7442 2.00000 50 -22.3893 2.00000 51 -21.5036 2.00000 52 -21.4944 2.00000 53 -21.4109 2.00000 54 -21.4047 2.00000 55 -21.3602 2.00000 56 -21.3418 2.00000 57 -21.3348 2.00000 58 -21.3172 2.00000 59 -21.2706 2.00000 60 -21.2603 2.00000 61 -21.2437 2.00000 62 -21.2282 2.00000 63 -17.9963 2.00000 64 -17.8937 2.00000 65 -17.8249 2.00000 66 -17.7705 2.00000 67 -17.7607 2.00000 68 -17.6824 2.00000 69 -17.6615 2.00000 70 -17.3108 2.00000 71 -17.2345 2.00000 72 -17.1478 2.00000 73 -17.1399 2.00000 74 -16.8286 2.00000 75 -16.7826 2.00000 76 -16.7626 2.00000 77 -16.7356 2.00000 78 -16.7215 2.00000 79 -16.7144 2.00000 80 -16.6478 2.00000 81 -16.6467 2.00000 82 -16.5601 2.00000 83 -16.1680 2.00000 84 -16.1587 2.00000 85 -16.0715 2.00000 86 -16.0709 2.00000 87 -16.0374 2.00000 88 -16.0182 2.00000 89 -15.8969 2.00000 90 -15.8805 2.00000 91 -15.8582 2.00000 92 -15.8482 2.00000 93 -15.8398 2.00000 94 -15.8342 2.00000 95 -13.4362 2.00000 96 -13.2790 2.00000 97 -13.1967 2.00000 98 -13.1282 2.00000 99 -13.0629 2.00000 100 -12.9104 2.00000 101 -12.6493 2.00000 102 -12.5557 2.00000 103 -12.4057 2.00000 104 -12.3580 2.00000 105 -12.2401 2.00000 106 -12.2228 2.00000 107 -12.1927 2.00000 108 -12.0475 2.00000 109 -11.8720 2.00000 110 -11.8657 2.00000 111 -11.7550 2.00000 112 -11.6648 2.00000 113 -11.6271 2.00000 114 -11.5338 2.00000 115 -11.5301 2.00000 116 -11.3431 2.00000 117 -11.3274 2.00000 118 -11.1921 2.00000 119 -11.1097 2.00000 120 -11.0708 2.00000 121 -10.9386 2.00000 122 -10.9047 2.00000 123 -10.8992 2.00000 124 -10.8517 2.00000 125 -10.7995 2.00000 126 -10.7994 2.00000 127 -10.7430 2.00000 128 -10.6611 2.00000 129 -10.5816 2.00000 130 -10.5739 2.00000 131 -10.4493 2.00000 132 -10.4211 2.00000 133 -10.3818 2.00000 134 -10.1743 2.00000 135 -10.1631 2.00000 136 -10.0960 2.00000 137 -10.0905 2.00000 138 -10.0531 2.00000 139 -9.9712 2.00000 140 -9.9250 2.00000 141 -9.7179 2.00000 142 -9.6830 2.00000 143 -9.5545 2.00000 144 -9.4231 2.00000 145 -9.4095 2.00000 146 -9.3529 2.00000 147 -9.3184 2.00000 148 -9.2741 2.00000 149 -9.1351 2.00000 150 -9.0399 2.00000 151 -8.9770 2.00000 152 -8.9514 2.00000 153 -8.8882 2.00000 154 -8.6752 2.00000 155 -8.4473 2.00000 156 -8.4032 2.00000 157 -8.3672 2.00000 158 -8.2979 2.00000 159 -8.2147 2.00000 160 -8.1655 2.00000 161 -7.9900 2.00000 162 -7.9854 2.00000 163 -7.9607 2.00000 164 -7.9558 2.00000 165 -7.9183 2.00000 166 -7.8455 2.00000 167 -7.7752 2.00000 168 -7.7689 2.00000 169 -7.7385 2.00000 170 -7.6483 2.00000 171 -7.6398 2.00000 172 -7.5754 2.00000 173 -7.4994 2.00000 174 -7.4916 2.00000 175 -7.4766 2.00000 176 -7.4141 2.00000 177 -7.3960 2.00000 178 -7.2884 2.00000 179 -7.2392 2.00000 180 -7.2182 2.00000 181 -7.1773 2.00000 182 -7.1595 2.00000 183 -7.1251 2.00000 184 -7.0836 2.00000 185 -7.0624 2.00000 186 -7.0513 2.00000 187 -7.0275 2.00000 188 -6.9409 2.00000 189 -6.9393 2.00000 190 -6.8944 2.00000 191 -6.8917 2.00000 192 -6.8233 2.00000 193 -6.8205 2.00000 194 -6.7219 2.00000 195 -6.7212 2.00000 196 -6.6952 2.00000 197 -6.6696 2.00000 198 -6.5369 2.00000 199 -6.4485 2.00000 200 -6.4069 2.00000 201 -6.3524 2.00000 202 -6.3081 2.00000 203 -6.2769 2.00000 204 -6.2239 2.00000 205 -6.1911 2.00000 206 -6.1471 2.00000 207 -6.1134 2.00000 208 -6.0816 2.00000 209 -6.0514 2.00000 210 -6.0473 2.00000 211 -6.0305 2.00000 212 -6.0279 2.00000 213 -6.0214 2.00000 214 -6.0019 2.00000 215 -5.9952 2.00000 216 -5.9907 2.00000 217 -5.9762 2.00000 218 -5.9549 2.00000 219 -5.9272 2.00000 220 -5.9141 2.00000 221 -5.8697 2.00000 222 -5.8670 2.00000 223 -5.8522 2.00000 224 -5.8076 2.00000 225 -5.7931 2.00000 226 -5.7765 2.00000 227 -5.7624 2.00000 228 -5.7492 2.00000 229 -5.7122 2.00000 230 -5.6926 2.00000 231 -5.6795 2.00000 232 -5.6313 2.00000 233 -5.6112 2.00000 234 -5.5060 2.00000 235 -5.4920 2.00000 236 -5.4644 2.00000 237 -5.4008 2.00000 238 -5.3407 2.00000 239 -5.2845 2.00000 240 -5.2763 2.00000 241 -5.1926 2.00000 242 -5.1847 2.00000 243 -5.1732 2.00000 244 -5.1640 2.00000 245 -5.1574 2.00000 246 -5.1194 2.00000 247 -5.1157 2.00000 248 -5.1011 2.00000 249 -5.0831 2.00000 250 -5.0519 2.00000 251 -5.0438 2.00000 252 -5.0209 2.00000 253 -5.0138 2.00000 254 -4.9664 2.00000 255 -4.9194 2.00000 256 -4.9120 2.00000 257 -4.8852 2.00000 258 -4.8757 2.00000 259 -4.8203 2.00000 260 -4.8031 2.00000 261 -4.7803 2.00000 262 -4.7478 2.00000 263 -4.7349 2.00000 264 -4.7075 2.00000 265 -4.6874 2.00000 266 -4.5728 2.00000 267 -4.4552 2.00000 268 -4.3337 2.00000 269 -3.8576 2.00000 270 -3.6942 2.00000 271 -3.6459 2.00000 272 -3.5066 2.00000 273 -3.1425 2.00000 274 -3.0909 2.00000 275 -3.0831 2.00000 276 -3.0627 2.00000 277 -3.0068 2.00000 278 -2.9365 2.00000 279 -2.9345 2.00000 280 -2.9132 2.00000 281 -0.0714 0.00000 282 -0.0408 0.00000 283 0.5438 0.00000 284 0.7170 0.00000 285 0.7495 0.00000 286 0.9017 0.00000 287 0.9286 0.00000 288 1.2205 0.00000 289 1.6087 0.00000 290 1.7060 0.00000 291 1.7247 0.00000 292 1.7688 0.00000 293 1.8648 0.00000 294 1.8902 0.00000 295 1.9785 0.00000 296 2.0755 0.00000 297 2.1181 0.00000 298 2.1455 0.00000 299 2.2242 0.00000 300 2.3476 0.00000 301 2.3726 0.00000 302 2.4228 0.00000 303 2.5111 0.00000 304 2.5545 0.00000 305 2.5895 0.00000 306 2.6360 0.00000 307 2.6895 0.00000 308 2.6917 0.00000 309 2.7716 0.00000 310 2.7956 0.00000 311 2.8307 0.00000 312 2.8930 0.00000 313 2.9166 0.00000 314 2.9996 0.00000 315 3.0308 0.00000 316 3.0846 0.00000 317 3.1650 0.00000 318 3.1708 0.00000 319 3.2160 0.00000 320 3.2271 0.00000 321 3.2339 0.00000 322 3.2611 0.00000 323 3.2741 0.00000 324 3.3579 0.00000 325 3.3885 0.00000 326 3.4212 0.00000 327 3.4518 0.00000 328 3.4744 0.00000 329 3.5298 0.00000 330 3.5851 0.00000 331 3.6044 0.00000 332 3.6449 0.00000 333 3.6675 0.00000 334 3.7272 0.00000 335 3.7487 0.00000 336 3.7546 0.00000 337 3.7740 0.00000 338 3.7959 0.00000 339 3.8022 0.00000 340 3.8130 0.00000 341 3.8656 0.00000 342 3.9000 0.00000 343 3.9082 0.00000 344 3.9287 0.00000 345 3.9672 0.00000 346 4.0495 0.00000 347 4.0543 0.00000 348 4.0755 0.00000 349 4.1071 0.00000 350 4.1154 0.00000 351 4.1590 0.00000 352 4.1662 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.094 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.094 -1.336 0.000 0.003 -0.002 0.000 0.003 -0.001 0.000 0.000 -18.261 -0.000 -0.000 -17.961 -0.000 -0.000 0.001 0.003 -0.000 -18.266 0.007 -0.000 -17.966 0.007 -0.001 -0.002 -0.000 0.007 -18.258 -0.000 0.007 -17.959 0.000 0.000 -17.961 -0.000 -0.000 -17.660 -0.000 -0.000 0.001 0.003 -0.000 -17.966 0.007 -0.000 -17.665 0.007 -0.001 -0.001 -0.000 0.007 -17.959 -0.000 0.007 -17.657 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.000 -0.000 0.002 0.000 -0.000 0.002 0.000 -0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.006 0.001 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.021 0.000 -0.048 0.021 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.196 0.000 -0.223 0.088 0.000 0.190 -0.074 0.000 0.000 -0.008 0.008 0.001 0.000 0.000 3.146 0.000 0.000 -1.134 0.000 0.000 0.056 -0.039 0.000 0.000 0.000 0.047 -0.223 0.000 2.603 0.367 0.000 -0.656 -0.295 0.000 0.000 -0.038 0.005 0.008 -0.021 0.088 0.000 0.367 3.168 0.000 -0.295 -1.136 0.000 0.000 -0.015 -0.026 -0.026 0.000 0.000 -1.134 0.000 0.000 1.133 0.000 0.000 -0.049 0.032 0.000 0.000 0.000 -0.048 0.190 0.000 -0.656 -0.295 0.000 0.718 0.226 0.000 0.000 0.030 -0.003 -0.007 0.021 -0.074 0.000 -0.295 -1.136 0.000 0.226 1.114 0.000 0.000 0.012 0.020 0.025 0.000 0.000 0.056 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.039 0.000 0.000 0.032 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.038 -0.015 0.000 0.030 0.012 0.000 0.000 0.005 -0.001 -0.001 -0.004 0.008 0.000 0.005 -0.026 0.000 -0.003 0.020 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.008 -0.026 0.000 -0.007 0.025 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130524 Edisp (eV): -9.52846 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127408.33619126716.01375************ -0.00000 0.00000 710.24223 Hartree136413.46048136407.97075************ -0.00000 -0.00000 440.27019 E(xc) -2505.56916 -2509.41314 -2506.57060 0.00000 -0.00000 2.13499 Local ************************254701.71055 -0.00000 0.00000 -1101.02558 n-local -683.08888 -691.86448 -680.71520 0.00000 0.00000 -2.74799 augment 154.41707 170.07535 155.98000 -0.00000 -0.00000 -2.62139 Kinetic 10155.27850 10374.55695 10178.59866 -0.00000 0.00000 -46.66003 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.70887 -11.20482 -8.36050 -0.00000 -0.00000 0.41616 ------------------------------------------------------------------------------------- Total -5.34316 -5.82703 -3.95787 0.00000 0.00000 0.00858 in kB -2.22120 -2.42235 -1.64533 0.00000 0.00000 0.00357 external pressure = -2.10 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.602E+02 0.476E-11 0.133E+04 0.596E+02 0.993E-14 -.133E+04 0.586E+00 0.000E+00 -.136E+01 0.171E-02 0.382E-11 -.394E-02 -.510E+02 -.322E-11 0.873E+03 0.505E+02 -.583E-14 -.870E+03 0.525E+00 0.000E+00 -.318E+01 0.214E-03 -.151E-11 -.216E-02 0.863E+02 -.651E+02 0.669E+03 -.865E+02 0.647E+02 -.666E+03 0.128E+00 0.405E+00 -.241E+01 -.189E-03 -.236E-03 0.936E-03 0.863E+02 0.651E+02 0.669E+03 -.865E+02 -.647E+02 -.666E+03 0.128E+00 -.405E+00 -.241E+01 -.189E-03 0.236E-03 0.936E-03 -.830E+02 -.489E-12 0.773E+03 0.827E+02 -.298E-13 -.773E+03 0.332E+00 0.000E+00 -.606E+00 -.100E-03 0.161E-11 -.451E-03 -.606E+02 0.180E-11 0.135E+04 0.593E+02 -.240E-13 -.134E+04 0.131E+01 0.000E+00 -.254E+01 0.581E-04 -.538E-12 0.643E-03 -.633E+01 -.445E+02 0.135E+04 0.747E+01 0.450E+02 -.135E+04 -.104E+01 -.440E+00 -.306E+01 0.112E-02 0.164E-03 -.106E-02 -.633E+01 0.445E+02 0.135E+04 0.747E+01 -.450E+02 -.135E+04 -.104E+01 0.440E+00 -.306E+01 0.112E-02 -.164E-03 -.106E-02 -.468E+01 0.213E+02 0.230E+03 0.440E+01 -.206E+02 -.229E+03 0.294E+00 -.650E+00 -.108E+01 -.117E-03 0.586E-04 0.439E-04 -.468E+01 -.213E+02 0.230E+03 0.440E+01 0.206E+02 -.229E+03 0.294E+00 0.650E+00 -.108E+01 -.117E-03 -.586E-04 0.439E-04 -.138E+02 0.638E+01 -.130E+03 0.138E+02 -.577E+01 0.132E+03 0.601E-01 -.598E+00 -.191E+01 -.380E-03 0.132E-04 -.164E-03 -.138E+02 -.638E+01 -.130E+03 0.138E+02 0.577E+01 0.132E+03 0.601E-01 0.598E+00 -.191E+01 -.380E-03 -.132E-04 -.164E-03 0.113E+02 -.692E-12 -.152E+03 -.116E+02 0.283E-14 0.153E+03 0.298E+00 0.000E+00 -.156E+01 -.204E-03 0.467E-12 -.359E-04 0.533E+01 0.338E-12 -.136E+03 -.498E+01 0.149E-14 0.137E+03 -.361E+00 0.000E+00 -.123E+01 -.127E-03 -.229E-12 -.189E-03 -.701E+00 0.195E+02 -.151E+03 0.431E+00 -.194E+02 0.153E+03 0.260E+00 -.127E+00 -.189E+01 0.449E-03 0.320E-03 -.402E-03 -.701E+00 -.195E+02 -.151E+03 0.431E+00 0.194E+02 0.153E+03 0.260E+00 0.127E+00 -.189E+01 0.449E-03 -.320E-03 -.402E-03 0.629E+01 0.272E+02 0.784E+02 -.652E+01 -.292E+02 -.744E+02 0.203E+00 0.205E+01 -.412E+01 -.252E-03 -.137E-02 0.207E-02 0.629E+01 -.272E+02 0.784E+02 -.652E+01 0.292E+02 -.744E+02 0.203E+00 -.205E+01 -.412E+01 -.252E-03 0.137E-02 0.207E-02 -.337E+01 0.128E+02 0.109E+03 0.468E+01 -.135E+02 -.108E+03 -.129E+01 0.656E+00 -.541E+00 -.638E-03 0.430E-03 -.937E-03 -.337E+01 -.128E+02 0.109E+03 0.468E+01 0.135E+02 -.108E+03 -.129E+01 -.656E+00 -.541E+00 -.638E-03 -.430E-03 -.937E-03 0.222E+02 0.435E+02 -.859E+03 -.206E+02 -.440E+02 0.866E+03 -.164E+01 0.521E+00 -.687E+01 -.316E-04 0.148E-03 -.183E-02 0.222E+02 -.435E+02 -.859E+03 -.206E+02 0.440E+02 0.866E+03 -.164E+01 -.521E+00 -.687E+01 -.316E-04 -.148E-03 -.183E-02 -.820E+01 0.160E+02 -.845E+03 0.898E+01 -.147E+02 0.853E+03 -.837E+00 -.137E+01 -.764E+01 -.494E-04 -.106E-02 0.555E-03 -.820E+01 -.160E+02 -.845E+03 0.898E+01 0.147E+02 0.853E+03 -.837E+00 0.137E+01 -.764E+01 -.494E-04 0.106E-02 0.555E-03 0.118E+02 0.112E-11 0.866E+03 -.116E+02 -.400E-14 -.866E+03 -.167E+00 0.000E+00 0.120E+00 0.237E-03 0.360E-12 -.389E-02 -.640E+02 -.370E-11 0.287E+03 0.641E+02 -.580E-13 -.287E+03 -.140E+00 0.000E+00 -.782E+00 0.124E-02 -.113E-11 0.733E-03 -.488E+02 -.546E+02 0.622E+03 0.492E+02 0.548E+02 -.621E+03 -.332E+00 -.235E+00 -.690E+00 0.241E-03 0.228E-03 0.982E-03 -.488E+02 0.546E+02 0.622E+03 0.492E+02 -.548E+02 -.621E+03 -.332E+00 0.235E+00 -.690E+00 0.241E-03 -.228E-03 0.982E-03 0.131E+02 0.221E-11 0.100E+04 -.126E+02 -.977E-14 -.100E+04 -.629E+00 0.000E+00 0.582E+00 -.233E-02 0.131E-11 0.310E-02 0.280E+02 0.125E-11 0.110E+04 -.285E+02 -.447E-15 -.110E+04 0.552E+00 0.000E+00 0.615E+00 -.932E-03 0.118E-11 0.102E-03 0.483E+02 -.328E+02 0.110E+04 -.488E+02 0.332E+02 -.110E+04 0.525E+00 -.413E+00 0.104E+01 -.125E-02 0.478E-05 0.255E-03 0.483E+02 0.328E+02 0.110E+04 -.488E+02 -.332E+02 -.110E+04 0.525E+00 0.413E+00 0.104E+01 -.125E-02 -.478E-05 0.255E-03 -.145E+03 -.136E+03 -.143E+03 0.171E+03 0.164E+03 0.161E+03 -.261E+02 -.283E+02 -.183E+02 0.587E-02 -.271E-02 0.155E-03 -.145E+03 0.136E+03 -.143E+03 0.171E+03 -.164E+03 0.161E+03 -.261E+02 0.283E+02 -.183E+02 0.587E-02 0.271E-02 0.155E-03 -.128E+03 0.246E+03 -.302E+02 0.155E+03 -.282E+03 0.360E+02 -.272E+02 0.359E+02 -.582E+01 -.342E-02 0.464E-02 0.156E-02 -.128E+03 -.246E+03 -.302E+02 0.155E+03 0.282E+03 0.360E+02 -.272E+02 -.359E+02 -.582E+01 -.342E-02 -.464E-02 0.156E-02 0.234E+03 0.651E+02 -.131E+03 -.277E+03 -.719E+02 0.146E+03 0.424E+02 0.673E+01 -.160E+02 0.357E-02 -.437E-02 0.313E-02 0.234E+03 -.651E+02 -.131E+03 -.277E+03 0.719E+02 0.146E+03 0.424E+02 -.673E+01 -.160E+02 0.357E-02 0.437E-02 0.313E-02 -.879E+02 -.200E+03 -.852E+02 0.102E+03 0.238E+03 0.968E+02 -.139E+02 -.381E+02 -.117E+02 -.206E-02 -.802E-03 0.198E-02 -.879E+02 0.200E+03 -.852E+02 0.102E+03 -.238E+03 0.968E+02 -.139E+02 0.381E+02 -.117E+02 -.206E-02 0.802E-03 0.198E-02 -.558E+02 0.216E+03 -.591E+02 0.627E+02 -.256E+03 0.703E+02 -.692E+01 0.402E+02 -.113E+02 -.575E-02 -.177E-02 -.138E-02 -.558E+02 -.216E+03 -.591E+02 0.627E+02 0.256E+03 0.703E+02 -.692E+01 -.402E+02 -.113E+02 -.575E-02 0.177E-02 -.138E-02 0.199E+03 -.383E+02 0.115E+02 -.237E+03 0.507E+02 -.438E+01 0.372E+02 -.124E+02 -.714E+01 0.523E-02 0.381E-02 -.398E-02 0.199E+03 0.383E+02 0.115E+02 -.237E+03 -.507E+02 -.438E+01 0.372E+02 0.124E+02 -.714E+01 0.523E-02 -.381E-02 -.398E-02 0.167E+02 -.186E+02 0.610E+03 -.221E+02 0.290E+02 -.643E+03 0.528E+01 -.104E+02 0.329E+02 0.755E-03 -.382E-02 -.184E-02 0.167E+02 0.186E+02 0.610E+03 -.221E+02 -.290E+02 -.643E+03 0.528E+01 0.104E+02 0.329E+02 0.755E-03 0.382E-02 -.184E-02 -.692E+02 0.175E+02 0.654E+03 0.772E+02 -.165E+02 -.695E+03 -.796E+01 -.107E+01 0.413E+02 -.112E-02 0.347E-02 -.160E-02 -.692E+02 -.175E+02 0.654E+03 0.772E+02 0.165E+02 -.695E+03 -.796E+01 0.107E+01 0.413E+02 -.112E-02 -.347E-02 -.160E-02 0.129E+03 0.255E-12 -.169E+03 -.926E+02 0.709E-14 0.185E+03 -.364E+02 0.000E+00 -.156E+02 -.565E-02 -.184E-11 0.513E-02 -.372E+02 0.436E+02 0.629E+03 0.598E+02 -.266E+02 -.635E+03 -.226E+02 -.171E+02 0.607E+01 -.312E-02 -.191E-02 -.297E-02 -.372E+02 -.436E+02 0.629E+03 0.598E+02 0.266E+02 -.635E+03 -.226E+02 0.171E+02 0.607E+01 -.312E-02 0.191E-02 -.297E-02 -.188E+03 -.112E+03 -.223E+03 0.211E+03 0.110E+03 0.260E+03 -.225E+02 0.233E+01 -.367E+02 -.104E-02 0.748E-03 -.800E-03 -.188E+03 0.112E+03 -.223E+03 0.211E+03 -.110E+03 0.260E+03 -.225E+02 -.233E+01 -.367E+02 -.104E-02 -.748E-03 -.800E-03 -.192E+02 0.156E+03 -.307E+03 -.969E+01 -.149E+03 0.332E+03 0.289E+02 -.735E+01 -.252E+02 0.138E-01 -.220E-03 0.352E-02 -.192E+02 -.156E+03 -.307E+03 -.969E+01 0.149E+03 0.332E+03 0.289E+02 0.735E+01 -.252E+02 0.138E-01 0.220E-03 0.352E-02 0.488E+02 0.677E+02 0.539E+03 -.588E+02 -.429E+02 -.555E+03 0.100E+02 -.248E+02 0.158E+02 0.106E-02 0.275E-03 0.285E-02 0.488E+02 -.677E+02 0.539E+03 -.588E+02 0.429E+02 -.555E+03 0.100E+02 0.248E+02 0.158E+02 0.106E-02 -.275E-03 0.285E-02 0.724E+02 -.249E+03 -.644E+03 -.825E+02 0.284E+03 0.632E+03 0.102E+02 -.344E+02 0.120E+02 0.460E-02 -.106E-02 -.280E-03 0.724E+02 0.249E+03 -.644E+03 -.825E+02 -.284E+03 0.632E+03 0.102E+02 0.344E+02 0.120E+02 0.460E-02 0.106E-02 -.280E-03 0.133E+03 0.288E+03 -.749E+03 -.150E+03 -.321E+03 0.743E+03 0.161E+02 0.336E+02 0.619E+01 0.275E-02 0.194E-02 -.401E-02 0.133E+03 -.288E+03 -.749E+03 -.150E+03 0.321E+03 0.743E+03 0.161E+02 -.336E+02 0.619E+01 0.275E-02 -.194E-02 -.401E-02 -.262E+03 0.220E+02 -.654E+03 0.299E+03 -.170E+02 0.641E+03 -.362E+02 -.505E+01 0.134E+02 -.454E-02 -.515E-03 0.716E-03 -.262E+03 -.220E+02 -.654E+03 0.299E+03 0.170E+02 0.641E+03 -.362E+02 0.505E+01 0.134E+02 -.454E-02 0.515E-03 0.716E-03 0.186E+03 -.196E+03 -.721E+03 -.207E+03 0.224E+03 0.713E+03 0.209E+02 -.278E+02 0.838E+01 -.251E-02 0.166E-03 -.474E-02 0.186E+03 0.196E+03 -.721E+03 -.207E+03 -.224E+03 0.713E+03 0.209E+02 0.278E+02 0.838E+01 -.251E-02 -.166E-03 -.474E-02 0.131E+03 0.221E+03 -.660E+03 -.148E+03 -.248E+03 0.649E+03 0.168E+02 0.266E+02 0.109E+02 0.121E-03 -.937E-03 0.156E-03 0.131E+03 -.221E+03 -.660E+03 -.148E+03 0.248E+03 0.649E+03 0.168E+02 -.266E+02 0.109E+02 0.121E-03 0.937E-03 0.156E-03 -.280E+03 0.559E+02 -.750E+03 0.320E+03 -.633E+02 0.745E+03 -.401E+02 0.745E+01 0.481E+01 -.208E-02 -.227E-02 0.251E-02 -.280E+03 -.559E+02 -.750E+03 0.320E+03 0.633E+02 0.745E+03 -.401E+02 -.745E+01 0.481E+01 -.208E-02 0.227E-02 0.251E-02 0.112E+01 0.489E+02 -.125E+04 0.334E+01 -.476E+02 0.131E+04 -.448E+01 -.123E+01 -.531E+02 0.928E-03 0.255E-02 0.441E-02 0.112E+01 -.489E+02 -.125E+04 0.334E+01 0.476E+02 0.131E+04 -.448E+01 0.123E+01 -.531E+02 0.928E-03 -.255E-02 0.441E-02 0.344E+02 0.193E+02 -.125E+04 -.420E+02 -.199E+02 0.130E+04 0.761E+01 0.652E+00 -.535E+02 -.256E-02 -.173E-02 0.757E-02 0.344E+02 -.193E+02 -.125E+04 -.420E+02 0.199E+02 0.130E+04 0.761E+01 -.652E+00 -.535E+02 -.256E-02 0.173E-02 0.757E-02 -.127E+03 0.602E-12 -.590E+03 0.957E+02 0.132E-13 0.572E+03 0.314E+02 0.000E+00 0.181E+02 0.387E-02 -.289E-11 -.109E-01 0.138E+03 0.426E-13 -.260E+03 -.103E+03 0.130E-13 0.268E+03 -.355E+02 0.000E+00 -.852E+01 0.173E-02 0.111E-11 0.272E-03 -.146E+03 -.283E-13 -.571E+03 0.115E+03 -.578E-14 0.560E+03 0.305E+02 0.000E+00 0.105E+02 -.101E-02 0.793E-12 0.616E-03 -.147E+01 -.647E+02 0.901E+03 -.665E+01 0.970E+02 -.907E+03 0.814E+01 -.324E+02 0.575E+01 -.831E-03 -.117E-02 -.672E-03 -.147E+01 0.647E+02 0.901E+03 -.665E+01 -.970E+02 -.907E+03 0.814E+01 0.324E+02 0.575E+01 -.831E-03 0.117E-02 -.672E-03 0.123E+03 -.128E+03 -.568E+03 -.122E+03 0.127E+03 0.530E+03 -.109E+01 0.122E+01 0.383E+02 0.583E-04 -.174E-03 -.519E-02 0.123E+03 0.128E+03 -.568E+03 -.122E+03 -.127E+03 0.530E+03 -.109E+01 -.122E+01 0.383E+02 0.583E-04 0.174E-03 -.519E-02 0.101E+03 0.166E+03 -.544E+03 -.109E+03 -.167E+03 0.509E+03 0.794E+01 0.120E+01 0.354E+02 0.153E-02 0.193E-02 0.476E-02 0.101E+03 -.166E+03 -.544E+03 -.109E+03 0.167E+03 0.509E+03 0.794E+01 -.120E+01 0.354E+02 0.153E-02 -.193E-02 0.476E-02 0.148E+02 0.577E+01 0.862E+03 0.620E+01 0.392E+01 -.839E+03 -.210E+02 -.967E+01 -.239E+02 -.615E-02 0.290E-02 0.208E-02 0.148E+02 -.577E+01 0.862E+03 0.620E+01 -.392E+01 -.839E+03 -.210E+02 0.967E+01 -.239E+02 -.615E-02 -.290E-02 0.208E-02 0.613E+02 -.197E-11 0.275E+03 -.384E+02 -.155E-13 -.243E+03 -.229E+02 0.000E+00 -.321E+02 -.301E-02 0.192E-11 0.630E-03 -.134E+03 -.949E-12 -.947E+03 0.139E+03 0.158E-13 0.908E+03 -.441E+01 0.000E+00 0.397E+02 -.166E-01 0.107E-11 0.583E-04 0.414E+02 0.356E-12 0.876E+02 -.432E+02 0.312E-14 -.959E+02 0.181E+01 0.000E+00 0.830E+01 -.442E-03 -.241E-12 0.162E-03 0.898E+02 0.251E-12 -.921E+02 -.969E+02 0.155E-14 0.967E+02 0.710E+01 0.000E+00 -.464E+01 -.323E-04 -.220E-12 0.110E-03 0.539E+02 0.943E+01 0.149E+03 -.597E+02 -.958E+01 -.153E+03 0.581E+01 0.128E+00 0.373E+01 0.362E-04 -.180E-04 -.293E-04 0.539E+02 -.943E+01 0.149E+03 -.597E+02 0.958E+01 -.153E+03 0.581E+01 -.128E+00 0.373E+01 0.362E-04 0.180E-04 -.293E-04 -.843E+00 0.527E+02 0.306E+02 0.634E+00 -.579E+02 -.254E+02 0.192E+00 0.521E+01 -.521E+01 -.116E-03 -.100E-03 -.935E-04 -.843E+00 -.527E+02 0.306E+02 0.634E+00 0.579E+02 -.254E+02 0.192E+00 -.521E+01 -.521E+01 -.116E-03 0.100E-03 -.935E-04 -.422E+02 -.678E+01 0.731E+02 0.449E+02 0.514E+01 -.807E+02 -.275E+01 0.168E+01 0.757E+01 -.285E-04 0.337E-04 -.184E-03 -.422E+02 0.678E+01 0.731E+02 0.449E+02 -.514E+01 -.807E+02 -.275E+01 -.168E+01 0.757E+01 -.285E-04 -.337E-04 -.184E-03 0.202E+02 -.443E+02 -.186E+02 -.272E+02 0.476E+02 0.181E+02 0.706E+01 -.336E+01 0.514E+00 -.673E-04 0.336E-04 -.401E-04 0.202E+02 0.443E+02 -.186E+02 -.272E+02 -.476E+02 0.181E+02 0.706E+01 0.336E+01 0.514E+00 -.673E-04 -.336E-04 -.401E-04 -.635E+02 0.267E+02 -.678E+02 0.714E+02 -.256E+02 0.697E+02 -.779E+01 -.107E+01 -.191E+01 -.248E-03 -.834E-04 0.248E-04 -.635E+02 -.267E+02 -.678E+02 0.714E+02 0.256E+02 0.697E+02 -.779E+01 0.107E+01 -.191E+01 -.248E-03 0.834E-04 0.248E-04 -.499E+01 0.509E+02 0.530E+02 0.435E+01 -.547E+02 -.604E+02 0.684E+00 0.377E+01 0.733E+01 0.802E-03 -.139E-03 -.666E-04 -.499E+01 -.509E+02 0.530E+02 0.435E+01 0.547E+02 -.604E+02 0.684E+00 -.377E+01 0.733E+01 0.802E-03 0.139E-03 -.666E-04 0.875E+01 0.885E+02 0.978E+02 -.882E+01 -.964E+02 -.991E+02 0.939E-01 0.786E+01 0.134E+01 0.358E-04 -.108E-04 0.450E-04 0.875E+01 -.885E+02 0.978E+02 -.882E+01 0.964E+02 -.991E+02 0.939E-01 -.786E+01 0.134E+01 0.358E-04 0.108E-04 0.450E-04 -.150E+02 0.279E+01 0.140E+02 0.185E+02 -.161E+01 -.803E+01 -.348E+01 -.121E+01 -.596E+01 -.141E-04 0.758E-04 -.180E-03 -.150E+02 -.279E+01 0.140E+02 0.185E+02 0.161E+01 -.803E+01 -.348E+01 0.121E+01 -.596E+01 -.141E-04 -.758E-04 -.180E-03 -.357E+02 0.430E-12 -.218E+03 0.366E+02 0.553E-14 0.227E+03 -.844E+00 0.000E+00 -.847E+01 0.352E-03 -.237E-12 -.122E-04 -.935E+02 0.546E-12 -.547E+02 0.101E+03 0.168E-14 0.511E+02 -.775E+01 0.000E+00 0.360E+01 0.134E-04 -.209E-12 -.543E-03 0.438E+02 0.372E-13 0.529E+02 -.466E+02 -.104E-13 -.605E+02 0.274E+01 0.000E+00 0.762E+01 0.541E-04 0.175E-12 0.705E-04 -.397E+02 -.512E-12 -.180E+03 0.406E+02 0.391E-14 0.187E+03 -.902E+00 0.000E+00 -.696E+01 -.583E-03 0.163E-12 -.540E-04 0.933E+02 -.205E-12 -.115E+03 -.100E+03 0.226E-14 0.121E+03 0.666E+01 0.000E+00 -.522E+01 0.203E-03 0.944E-13 -.229E-04 -.105E+03 -.375E-12 -.541E+02 0.113E+03 0.387E-14 0.504E+02 -.768E+01 0.000E+00 0.366E+01 -.169E-03 0.117E-12 0.128E-04 -.505E+02 0.220E+02 0.965E+02 0.556E+02 -.244E+02 -.928E+02 -.507E+01 0.235E+01 -.380E+01 -.951E-05 -.771E-04 0.372E-05 -.505E+02 -.220E+02 0.965E+02 0.556E+02 0.244E+02 -.928E+02 -.507E+01 -.235E+01 -.380E+01 -.951E-05 0.771E-04 0.372E-05 0.200E+02 0.491E+02 0.193E+03 -.221E+02 -.553E+02 -.197E+03 0.210E+01 0.611E+01 0.398E+01 -.995E-05 -.858E-05 -.367E-04 0.200E+02 -.491E+02 0.193E+03 -.221E+02 0.553E+02 -.197E+03 0.210E+01 -.611E+01 0.398E+01 -.995E-05 0.858E-05 -.367E-04 0.631E+02 -.194E+02 -.165E+03 -.698E+02 0.176E+02 0.169E+03 0.671E+01 0.184E+01 -.432E+01 0.668E-04 0.608E-04 -.352E-03 0.631E+02 0.194E+02 -.165E+03 -.698E+02 -.176E+02 0.169E+03 0.671E+01 -.184E+01 -.432E+01 0.668E-04 -.608E-04 -.352E-03 -.928E+01 -.465E+02 -.163E+03 0.150E+02 0.499E+02 0.166E+03 -.572E+01 -.342E+01 -.390E+01 0.375E-03 0.134E-03 -.272E-03 -.928E+01 0.465E+02 -.163E+03 0.150E+02 -.499E+02 0.166E+03 -.572E+01 0.342E+01 -.390E+01 0.375E-03 -.134E-03 -.272E-03 0.436E+02 0.152E+02 -.191E+03 -.481E+02 -.125E+02 0.197E+03 0.446E+01 -.269E+01 -.632E+01 0.130E-03 0.221E-04 0.135E-03 0.436E+02 -.152E+02 -.191E+03 -.481E+02 0.125E+02 0.197E+03 0.446E+01 0.269E+01 -.632E+01 0.130E-03 -.221E-04 0.135E-03 -.117E+02 0.501E+02 -.133E+03 0.173E+02 -.533E+02 0.135E+03 -.561E+01 0.318E+01 -.213E+01 -.146E-03 -.976E-05 0.206E-03 -.117E+02 -.501E+02 -.133E+03 0.173E+02 0.533E+02 0.135E+03 -.561E+01 -.318E+01 -.213E+01 -.146E-03 0.976E-05 0.206E-03 0.177E+02 0.695E+02 0.167E+03 -.190E+02 -.771E+02 -.169E+03 0.128E+01 0.756E+01 0.170E+01 -.346E-03 0.812E-04 0.988E-04 0.177E+02 -.695E+02 0.167E+03 -.190E+02 0.771E+02 -.169E+03 0.128E+01 -.756E+01 0.170E+01 -.346E-03 -.812E-04 0.988E-04 0.458E+02 -.370E+02 0.197E+03 -.502E+02 0.419E+02 -.202E+03 0.441E+01 -.490E+01 0.435E+01 -.225E-03 0.594E-04 0.205E-03 0.458E+02 0.370E+02 0.197E+03 -.502E+02 -.419E+02 -.202E+03 0.441E+01 0.490E+01 0.435E+01 -.225E-03 -.594E-04 0.205E-03 -.170E+02 -.158E-12 0.146E+03 0.198E+02 0.178E-14 -.153E+03 -.278E+01 0.000E+00 0.679E+01 -.143E-03 0.226E-12 -.228E-03 0.646E+02 -.446E-12 -.206E+03 -.721E+02 -.198E-15 0.210E+03 0.753E+01 0.000E+00 -.387E+01 -.695E-03 0.126E-12 -.392E-03 0.848E+02 -.343E-12 0.521E+02 -.930E+02 -.555E-16 -.526E+02 0.821E+01 0.000E+00 0.559E+00 0.344E-05 0.119E-12 0.316E-04 -.807E+02 0.248E-13 -.210E+03 0.870E+02 -.271E-15 0.216E+03 -.633E+01 0.000E+00 -.568E+01 -.922E-03 0.917E-13 0.615E-03 ----------------------------------------------------------------------------------------------- 0.664E+02 0.458E-10 0.130E+03 0.327E-12 -.240E-12 0.199E-11 -.664E+02 0.000E+00 -.130E+03 -.148E-01 0.420E-11 0.508E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.95344 8.02780 1.54240 0.000329 0.000000 -0.002998 4.45538 8.02780 4.07523 0.005639 0.000000 -0.004879 5.58717 13.20233 4.56440 0.002047 -0.005825 0.009417 5.58717 2.85327 4.56440 0.002047 0.005825 0.009417 0.02073 0.00000 4.20695 0.002680 0.000000 -0.006810 3.41218 0.00000 1.34481 0.002844 0.000000 -0.000157 2.87186 4.94985 2.17735 0.005774 0.002100 0.001997 2.87186 11.10575 2.17735 0.005774 -0.002100 0.001997 8.87675 12.17547 3.26230 0.004473 -0.004317 -0.005583 8.87675 3.88013 3.26230 0.004473 0.004317 -0.005583 1.39778 12.19509 7.97870 -0.002006 0.000401 0.007376 1.39778 3.86051 7.97870 -0.002006 -0.000401 0.007376 8.39317 0.00000 8.23327 0.003393 0.000000 0.002924 3.46065 8.02780 7.97388 -0.006797 0.000000 0.000003 6.16863 11.79523 8.21067 0.002884 0.000528 0.005221 6.16863 4.26037 8.21067 0.002884 -0.000528 0.005221 8.53430 13.35091 6.15829 -0.039472 0.007358 0.011022 8.53430 2.70469 6.15829 -0.039472 -0.007358 0.011022 3.78818 10.75281 5.93908 0.003531 -0.002662 0.009124 3.78818 5.30279 5.93908 0.003531 0.002662 0.009124 8.52470 13.28386 9.90489 0.005254 0.012175 -0.020241 8.52470 2.77174 9.90489 0.005254 -0.012175 -0.020241 3.56918 10.76303 9.81325 -0.030505 -0.045845 0.098684 3.56918 5.29257 9.81325 -0.030505 0.045845 0.098684 1.38049 8.02780 2.77322 -0.001953 0.000000 0.001952 7.55449 8.02780 4.89789 -0.001732 0.000000 -0.002127 2.76523 14.11968 3.69336 0.000721 -0.000455 0.001673 2.76523 1.93592 3.69336 0.000721 0.000455 0.001673 6.45298 0.00000 1.99886 -0.011013 0.000000 0.012195 0.41048 0.00000 1.02779 -0.003833 0.000000 -0.003369 5.69248 5.71295 1.17114 -0.000760 -0.005602 0.008351 5.69248 10.34265 1.17114 -0.000760 0.005602 0.008351 4.76076 11.65272 6.59728 -0.005737 -0.026515 -0.011253 4.76076 4.40288 6.59728 -0.005737 0.026515 -0.011253 9.49987 12.28038 6.44587 0.015405 -0.006302 0.004956 9.49987 3.77522 6.44587 0.015405 0.006302 0.004956 7.19402 13.04796 6.66355 0.013992 -0.001393 -0.012272 7.19402 3.00764 6.66355 0.013992 0.001393 -0.012272 9.03204 14.67975 6.61268 0.000907 0.001816 -0.005263 9.03204 1.37585 6.61268 0.000907 -0.001816 -0.005263 3.95122 9.35529 6.39658 0.008870 0.019397 -0.004887 3.95122 6.70031 6.39658 0.008870 -0.019397 -0.004887 2.38409 11.23562 6.19146 0.001839 0.006932 -0.002019 2.38409 4.81998 6.19146 0.001839 -0.006932 -0.002019 8.42333 13.47781 4.63080 -0.003362 0.004575 0.003619 8.42333 2.57779 4.63080 -0.003362 -0.004575 0.003619 4.03723 10.78103 4.45963 0.000758 0.012292 0.009400 4.03723 5.27457 4.45963 0.000758 -0.012292 0.009400 1.48294 8.02780 7.12547 0.005665 0.000000 0.010254 7.80804 10.48676 3.19089 0.002761 0.009958 0.004584 7.80804 5.56884 3.19089 0.002761 -0.009958 0.004584 2.08856 14.03495 7.10884 0.000765 -0.008806 0.005978 2.08856 2.02065 7.10884 0.000765 0.008806 0.005978 7.31726 10.12234 7.50987 -0.026379 0.010440 0.000899 7.31726 5.93326 7.50987 -0.026379 -0.010440 0.000899 0.80772 10.99464 4.00918 -0.007044 -0.000981 -0.004859 0.80772 5.06096 4.00918 -0.007044 0.000981 -0.004859 2.97704 11.99260 9.15655 0.000632 0.029213 -0.014777 2.97704 4.06300 9.15655 0.000632 -0.029213 -0.014777 7.75003 12.07053 9.43515 -0.005354 -0.017027 -0.001032 7.75003 3.98507 9.43515 -0.005354 0.017027 -0.001032 0.24651 13.24603 9.21117 0.002386 -0.010681 -0.000201 0.24651 2.80957 9.21117 0.002386 0.010681 -0.000201 7.77544 14.50804 9.38045 -0.013959 0.001180 0.005665 7.77544 1.54756 9.38045 -0.013959 -0.001180 0.005665 2.85593 9.56738 9.14955 -0.002856 0.009925 -0.003064 2.85593 6.48822 9.14955 -0.002856 -0.009925 -0.003064 5.00553 10.70951 9.42352 0.023481 0.001486 -0.012472 5.00553 5.34609 9.42352 0.023481 -0.001486 -0.012472 8.64443 13.32767 11.33909 -0.002150 0.002491 0.002759 8.64443 2.72793 11.33909 -0.002150 -0.002491 0.002759 3.36418 10.74535 11.23611 0.011516 -0.001369 -0.065124 3.36418 5.31025 11.23611 0.011516 0.001369 -0.065124 5.35580 8.02780 8.68911 0.013081 0.000000 0.019836 6.51177 0.00000 7.33197 0.003070 0.000000 -0.001219 0.74310 0.00000 8.82505 -0.014752 0.000000 -0.020700 0.58775 2.95853 2.00776 -0.000248 0.000437 0.001597 0.58775 13.09707 2.00776 -0.000248 -0.000437 0.001597 5.28633 13.62591 8.71799 -0.001434 0.001502 0.000564 5.28633 2.42969 8.71799 -0.001434 -0.001502 0.000564 0.42807 10.39204 8.63194 -0.001188 0.003460 -0.005367 0.42807 5.66356 8.63194 -0.001188 -0.003460 -0.005367 7.28704 3.11694 2.07032 0.002352 0.007116 0.013806 7.28704 12.93866 2.07032 0.002352 -0.007116 0.013806 5.33544 0.00000 4.81989 -0.013351 0.000000 0.002305 0.92736 0.00000 11.40633 -0.023650 0.000000 0.015780 1.25325 8.02780 6.18432 -0.015109 0.000000 0.002812 0.65494 8.02780 7.63431 -0.004311 0.000000 -0.004533 6.95561 10.45131 2.65048 -0.000102 -0.007755 -0.010953 6.95561 5.60429 2.65048 -0.000102 0.007755 -0.010953 7.76593 9.77255 3.88781 0.005891 -0.009119 -0.003189 7.76593 6.28305 3.88781 0.005891 0.009119 -0.003189 2.39103 13.84412 6.19903 0.002462 -0.000797 -0.006745 2.39103 2.21148 6.19903 0.002462 0.000797 -0.006745 1.19748 14.45412 7.00805 0.001558 0.001719 0.000844 1.19748 1.60148 7.00805 0.001558 -0.001719 0.000844 8.27295 10.24079 7.71581 0.031579 0.006690 0.008313 8.27295 5.81481 7.71581 0.031579 -0.006690 0.008313 7.25974 9.68334 6.64099 0.015390 -0.003618 -0.004163 7.25974 6.37226 6.64099 0.015390 0.003618 -0.004163 0.80214 10.02183 3.85315 0.004977 0.006519 0.008264 0.80214 6.03377 3.85315 0.004977 -0.006519 0.008264 1.32032 11.14772 4.87065 -0.000474 -0.004236 -0.001485 1.32032 4.90788 4.87065 -0.000474 0.004236 -0.001485 5.47336 8.02780 9.65370 -0.001173 0.000000 -0.030936 6.24072 8.02780 8.29465 0.000882 0.000000 -0.003502 6.16408 0.00000 6.41507 -0.000909 0.000000 0.014008 0.88938 0.00000 9.82349 -0.013556 0.000000 -0.006778 5.73565 0.00000 7.91671 0.008833 0.000000 -0.006592 1.61923 0.00000 8.41341 0.016371 0.000000 0.011845 1.34616 2.59938 2.57747 -0.004610 0.000314 -0.003430 1.34616 13.45622 2.57747 -0.004610 -0.000314 -0.003430 0.31524 2.14680 1.49651 -0.001335 -0.002282 -0.003628 0.31524 13.90880 1.49651 -0.001335 0.002282 -0.003628 4.49992 13.41601 9.26593 0.005729 -0.008983 -0.003203 4.49992 2.63959 9.26593 0.005729 0.008983 -0.003203 6.00465 14.06147 9.24875 -0.003321 -0.006159 -0.003200 6.00465 1.99413 9.24875 -0.003321 0.006159 -0.003200 9.51361 10.70664 9.40563 -0.002456 -0.001134 0.003107 9.51361 5.34896 9.40563 -0.002456 0.001134 0.003107 1.26667 9.92604 8.97043 0.009089 0.001403 0.003470 1.26667 6.12956 8.97043 0.009089 -0.001403 0.003470 7.11104 2.17067 1.84085 -0.001660 -0.012638 0.000062 7.11104 13.88493 1.84085 -0.001660 0.012638 0.000062 6.72663 3.71240 1.51650 -0.009852 0.008564 -0.011278 6.72663 12.34320 1.51650 -0.009852 -0.008564 -0.011278 5.68890 0.00000 3.88537 0.000392 0.000000 -0.009228 0.07581 0.00000 11.87592 0.015574 0.000000 -0.023085 4.36145 0.00000 4.73177 0.009206 0.000000 0.001601 1.63229 0.00000 12.06999 -0.017340 0.000000 0.009267 ----------------------------------------------------------------------------------- total drift: -0.004102 0.000000 -0.012109 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4777106746 eV energy without entropy= -680.4777106746 energy(sigma->0) = -680.47771067 d Force = 0.2152786E-04[-0.786E-05, 0.509E-04] d Energy = 0.1838822E-04 0.314E-05 d Force =-0.5047648E+00[-0.505E+00,-0.505E+00] d Ewald =-0.5047648E+00-0.440E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.3006737E-03 (-0.5965871E-02) number of electron 559.9999998 magnetization augmentation part 34.9621702 magnetization free energy = -0.670949555434E+03 energy without entropy= -0.670949555434E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1197488E-03 (-0.1334061E-03) number of electron 559.9999998 magnetization augmentation part 34.9622149 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9459 0.9459 free energy = -0.670949675183E+03 energy without entropy= -0.670949675183E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.6512200E-05 (-0.3207449E-05) number of electron 559.9999998 magnetization augmentation part 34.9622149 magnetization free energy = -0.670949668671E+03 energy without entropy= -0.670949668671E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0947 2 -39.8098 3 -39.5929 4 -39.5929 5 -39.9258 6 -40.5855 7 -40.4977 8 -40.4977 9 -44.2113 10 -44.2113 11 -42.4065 12 -42.4065 13 -42.3416 14 -42.3699 15 -42.3230 16 -42.3230 17 -99.0885 18 -99.0885 19 -98.7353 20 -98.7353 21 -97.1057 22 -97.1057 23 -97.2171 24 -97.2171 25 -98.1657 26 -98.3633 27 -98.1909 28 -98.1909 29 -98.1003 30 -97.5083 31 -98.1254 32 -98.1254 33 -78.2788 34 -78.2788 35 -78.5430 36 -78.5430 37 -78.5252 38 -78.5252 39 -78.7020 40 -78.7020 41 -78.2807 42 -78.2807 43 -78.4152 44 -78.4152 45 -78.9862 46 -78.9862 47 -78.2620 48 -78.2620 49 -79.3960 50 -80.3046 51 -80.3046 52 -78.9225 53 -78.9225 54 -79.0145 55 -79.0145 56 -79.9868 57 -79.9868 58 -77.0326 59 -77.0326 60 -76.8817 61 -76.8817 62 -76.8310 63 -76.8310 64 -76.9905 65 -76.9905 66 -77.2001 67 -77.2001 68 -76.9379 69 -76.9379 70 -76.1903 71 -76.1903 72 -76.2771 73 -76.2771 74 -78.5338 75 -78.6478 76 -77.9715 77 -80.2134 78 -80.2134 79 -78.1450 80 -78.1450 81 -78.5408 82 -78.5408 83 -80.3715 84 -80.3715 85 -79.5876 86 -77.9266 87 -43.4534 88 -43.2296 89 -43.3207 90 -43.3207 91 -43.5361 92 -43.5361 93 -42.7863 94 -42.7863 95 -42.4288 96 -42.4288 97 -42.4189 98 -42.4189 99 -42.8991 100 -42.8991 101 -43.6389 102 -43.6389 103 -42.6403 104 -42.6403 105 -42.3496 106 -42.4896 107 -42.3612 108 -40.8425 109 -42.5847 110 -42.2701 111 -43.2236 112 -43.2236 113 -43.4054 114 -43.4054 115 -41.7306 116 -41.7306 117 -41.4438 118 -41.4438 119 -42.1657 120 -42.1657 121 -41.3567 122 -41.3567 123 -43.6948 124 -43.6948 125 -43.7940 126 -43.7940 127 -42.9244 128 -41.7126 129 -43.4576 130 -42.0058 E-fermi : -2.6614 XC(G=0): -3.8727 alpha+bet : -3.0568 Fermi energy: -2.6613933894 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7951 2.00000 2 -33.3005 2.00000 3 -33.2197 2.00000 4 -33.2197 2.00000 5 -32.6418 2.00000 6 -32.5369 2.00000 7 -32.3353 2.00000 8 -32.3349 2.00000 9 -27.5205 2.00000 10 -27.5134 2.00000 11 -27.0994 2.00000 12 -27.0913 2.00000 13 -25.5762 2.00000 14 -25.5699 2.00000 15 -25.4520 2.00000 16 -25.4463 2.00000 17 -25.0060 2.00000 18 -25.0041 2.00000 19 -24.7959 2.00000 20 -24.7928 2.00000 21 -24.7605 2.00000 22 -24.7587 2.00000 23 -24.5053 2.00000 24 -24.5036 2.00000 25 -24.2607 2.00000 26 -24.1132 2.00000 27 -23.7484 2.00000 28 -23.7180 2.00000 29 -23.6932 2.00000 30 -23.6775 2.00000 31 -23.4098 2.00000 32 -23.3557 2.00000 33 -23.3469 2.00000 34 -23.3210 2.00000 35 -23.3155 2.00000 36 -23.2576 2.00000 37 -23.2091 2.00000 38 -23.1939 2.00000 39 -23.1011 2.00000 40 -23.0941 2.00000 41 -23.0219 2.00000 42 -22.9632 2.00000 43 -22.9017 2.00000 44 -22.8853 2.00000 45 -22.8354 2.00000 46 -22.7671 2.00000 47 -22.7631 2.00000 48 -22.7475 2.00000 49 -22.7418 2.00000 50 -22.3900 2.00000 51 -21.5054 2.00000 52 -21.4960 2.00000 53 -21.4197 2.00000 54 -21.4123 2.00000 55 -21.3605 2.00000 56 -21.3434 2.00000 57 -21.3262 2.00000 58 -21.3093 2.00000 59 -21.2676 2.00000 60 -21.2571 2.00000 61 -21.2428 2.00000 62 -21.2270 2.00000 63 -17.9925 2.00000 64 -17.8931 2.00000 65 -17.8241 2.00000 66 -17.7774 2.00000 67 -17.7608 2.00000 68 -17.6720 2.00000 69 -17.6549 2.00000 70 -17.3120 2.00000 71 -17.2357 2.00000 72 -17.1784 2.00000 73 -17.1428 2.00000 74 -16.8284 2.00000 75 -16.7827 2.00000 76 -16.7627 2.00000 77 -16.7365 2.00000 78 -16.7215 2.00000 79 -16.7128 2.00000 80 -16.6490 2.00000 81 -16.6474 2.00000 82 -16.5394 2.00000 83 -16.1688 2.00000 84 -16.1579 2.00000 85 -16.0713 2.00000 86 -16.0695 2.00000 87 -16.0372 2.00000 88 -16.0187 2.00000 89 -15.8971 2.00000 90 -15.8796 2.00000 91 -15.8578 2.00000 92 -15.8496 2.00000 93 -15.8386 2.00000 94 -15.8337 2.00000 95 -13.4844 2.00000 96 -13.3289 2.00000 97 -13.2065 2.00000 98 -13.1248 2.00000 99 -13.0026 2.00000 100 -12.8283 2.00000 101 -12.6543 2.00000 102 -12.5578 2.00000 103 -12.4101 2.00000 104 -12.3616 2.00000 105 -12.2396 2.00000 106 -12.2241 2.00000 107 -12.1914 2.00000 108 -12.0495 2.00000 109 -11.8437 2.00000 110 -11.8347 2.00000 111 -11.7378 2.00000 112 -11.6753 2.00000 113 -11.6625 2.00000 114 -11.6050 2.00000 115 -11.5452 2.00000 116 -11.3502 2.00000 117 -11.3200 2.00000 118 -11.1671 2.00000 119 -11.0988 2.00000 120 -11.0307 2.00000 121 -10.9671 2.00000 122 -10.9558 2.00000 123 -10.8942 2.00000 124 -10.8479 2.00000 125 -10.7637 2.00000 126 -10.7539 2.00000 127 -10.7026 2.00000 128 -10.6596 2.00000 129 -10.5948 2.00000 130 -10.5868 2.00000 131 -10.5001 2.00000 132 -10.4151 2.00000 133 -10.4023 2.00000 134 -10.2107 2.00000 135 -10.1673 2.00000 136 -10.1003 2.00000 137 -10.0852 2.00000 138 -10.0504 2.00000 139 -9.9586 2.00000 140 -9.9294 2.00000 141 -9.6985 2.00000 142 -9.6604 2.00000 143 -9.5443 2.00000 144 -9.4207 2.00000 145 -9.3718 2.00000 146 -9.3703 2.00000 147 -9.3485 2.00000 148 -9.2771 2.00000 149 -9.2437 2.00000 150 -8.9922 2.00000 151 -8.9683 2.00000 152 -8.9076 2.00000 153 -8.8928 2.00000 154 -8.7020 2.00000 155 -8.3981 2.00000 156 -8.3604 2.00000 157 -8.3445 2.00000 158 -8.3157 2.00000 159 -8.2210 2.00000 160 -8.1684 2.00000 161 -8.0515 2.00000 162 -8.0059 2.00000 163 -7.9673 2.00000 164 -7.9015 2.00000 165 -7.8944 2.00000 166 -7.8430 2.00000 167 -7.8093 2.00000 168 -7.7765 2.00000 169 -7.7462 2.00000 170 -7.6666 2.00000 171 -7.6656 2.00000 172 -7.5874 2.00000 173 -7.5111 2.00000 174 -7.4568 2.00000 175 -7.4491 2.00000 176 -7.3375 2.00000 177 -7.3298 2.00000 178 -7.2906 2.00000 179 -7.2873 2.00000 180 -7.2447 2.00000 181 -7.2297 2.00000 182 -7.2012 2.00000 183 -7.1820 2.00000 184 -7.1092 2.00000 185 -7.0724 2.00000 186 -7.0679 2.00000 187 -7.0053 2.00000 188 -6.9855 2.00000 189 -6.9306 2.00000 190 -6.9081 2.00000 191 -6.9037 2.00000 192 -6.8362 2.00000 193 -6.7631 2.00000 194 -6.7078 2.00000 195 -6.7051 2.00000 196 -6.6490 2.00000 197 -6.6131 2.00000 198 -6.5388 2.00000 199 -6.4502 2.00000 200 -6.4357 2.00000 201 -6.4166 2.00000 202 -6.3385 2.00000 203 -6.2416 2.00000 204 -6.2225 2.00000 205 -6.1995 2.00000 206 -6.1257 2.00000 207 -6.1179 2.00000 208 -6.0885 2.00000 209 -6.0773 2.00000 210 -6.0650 2.00000 211 -6.0509 2.00000 212 -6.0233 2.00000 213 -6.0173 2.00000 214 -6.0111 2.00000 215 -6.0067 2.00000 216 -5.9736 2.00000 217 -5.9466 2.00000 218 -5.9375 2.00000 219 -5.9134 2.00000 220 -5.8857 2.00000 221 -5.8818 2.00000 222 -5.8803 2.00000 223 -5.8228 2.00000 224 -5.8087 2.00000 225 -5.7809 2.00000 226 -5.7790 2.00000 227 -5.7568 2.00000 228 -5.7355 2.00000 229 -5.6978 2.00000 230 -5.6856 2.00000 231 -5.6569 2.00000 232 -5.6378 2.00000 233 -5.6307 2.00000 234 -5.5422 2.00000 235 -5.5195 2.00000 236 -5.4685 2.00000 237 -5.4140 2.00000 238 -5.3227 2.00000 239 -5.2918 2.00000 240 -5.2597 2.00000 241 -5.2139 2.00000 242 -5.1892 2.00000 243 -5.1623 2.00000 244 -5.1456 2.00000 245 -5.1381 2.00000 246 -5.1026 2.00000 247 -5.0928 2.00000 248 -5.0839 2.00000 249 -5.0625 2.00000 250 -5.0425 2.00000 251 -5.0220 2.00000 252 -5.0162 2.00000 253 -4.9933 2.00000 254 -4.9895 2.00000 255 -4.9718 2.00000 256 -4.9238 2.00000 257 -4.8786 2.00000 258 -4.8256 2.00000 259 -4.8105 2.00000 260 -4.7905 2.00000 261 -4.7864 2.00000 262 -4.7384 2.00000 263 -4.7322 2.00000 264 -4.7051 2.00000 265 -4.6790 2.00000 266 -4.5755 2.00000 267 -4.4563 2.00000 268 -4.3303 2.00000 269 -3.9054 2.00000 270 -3.7344 2.00000 271 -3.6043 2.00000 272 -3.4653 2.00000 273 -3.1417 2.00000 274 -3.0889 2.00000 275 -3.0873 2.00000 276 -3.0583 2.00000 277 -3.0284 2.00000 278 -2.9467 2.00000 279 -2.9208 2.00000 280 -2.9019 2.00000 281 -0.5639 0.00000 282 0.2185 0.00000 283 0.2552 0.00000 284 0.6953 0.00000 285 1.1209 0.00000 286 1.1771 0.00000 287 1.1978 0.00000 288 1.3625 0.00000 289 1.4617 0.00000 290 1.5460 0.00000 291 1.7288 0.00000 292 1.7572 0.00000 293 1.8141 0.00000 294 1.8539 0.00000 295 1.9796 0.00000 296 2.0457 0.00000 297 2.0864 0.00000 298 2.1819 0.00000 299 2.2357 0.00000 300 2.2585 0.00000 301 2.3508 0.00000 302 2.3817 0.00000 303 2.4383 0.00000 304 2.4720 0.00000 305 2.5772 0.00000 306 2.6348 0.00000 307 2.6951 0.00000 308 2.7787 0.00000 309 2.7907 0.00000 310 2.8022 0.00000 311 2.8532 0.00000 312 2.8721 0.00000 313 2.9075 0.00000 314 2.9639 0.00000 315 3.0522 0.00000 316 3.0565 0.00000 317 3.1386 0.00000 318 3.1670 0.00000 319 3.1812 0.00000 320 3.1964 0.00000 321 3.2866 0.00000 322 3.2908 0.00000 323 3.3384 0.00000 324 3.3794 0.00000 325 3.4215 0.00000 326 3.4272 0.00000 327 3.5011 0.00000 328 3.5089 0.00000 329 3.5523 0.00000 330 3.5525 0.00000 331 3.6143 0.00000 332 3.6710 0.00000 333 3.6714 0.00000 334 3.7211 0.00000 335 3.7263 0.00000 336 3.7576 0.00000 337 3.7906 0.00000 338 3.8275 0.00000 339 3.8734 0.00000 340 3.8907 0.00000 341 3.9374 0.00000 342 3.9385 0.00000 343 3.9842 0.00000 344 4.0146 0.00000 345 4.0241 0.00000 346 4.0488 0.00000 347 4.0547 0.00000 348 4.0862 0.00000 349 4.1237 0.00000 350 4.1385 0.00000 351 4.1749 0.00000 352 4.1767 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7951 2.00000 2 -33.3005 2.00000 3 -33.2197 2.00000 4 -33.2197 2.00000 5 -32.6418 2.00000 6 -32.5369 2.00000 7 -32.3353 2.00000 8 -32.3349 2.00000 9 -27.5204 2.00000 10 -27.5133 2.00000 11 -27.0995 2.00000 12 -27.0915 2.00000 13 -25.5756 2.00000 14 -25.5693 2.00000 15 -25.4526 2.00000 16 -25.4470 2.00000 17 -25.0061 2.00000 18 -25.0042 2.00000 19 -24.7959 2.00000 20 -24.7929 2.00000 21 -24.7606 2.00000 22 -24.7588 2.00000 23 -24.5049 2.00000 24 -24.5032 2.00000 25 -24.2607 2.00000 26 -24.1133 2.00000 27 -23.7478 2.00000 28 -23.7174 2.00000 29 -23.6955 2.00000 30 -23.6794 2.00000 31 -23.4092 2.00000 32 -23.3547 2.00000 33 -23.3443 2.00000 34 -23.3219 2.00000 35 -23.3148 2.00000 36 -23.2571 2.00000 37 -23.2092 2.00000 38 -23.1941 2.00000 39 -23.0988 2.00000 40 -23.0929 2.00000 41 -23.0220 2.00000 42 -22.9643 2.00000 43 -22.9041 2.00000 44 -22.8869 2.00000 45 -22.8352 2.00000 46 -22.7666 2.00000 47 -22.7624 2.00000 48 -22.7483 2.00000 49 -22.7427 2.00000 50 -22.3900 2.00000 51 -21.5028 2.00000 52 -21.4935 2.00000 53 -21.4098 2.00000 54 -21.4049 2.00000 55 -21.3632 2.00000 56 -21.3435 2.00000 57 -21.3349 2.00000 58 -21.3176 2.00000 59 -21.2690 2.00000 60 -21.2588 2.00000 61 -21.2428 2.00000 62 -21.2271 2.00000 63 -17.9958 2.00000 64 -17.8930 2.00000 65 -17.8243 2.00000 66 -17.7709 2.00000 67 -17.7613 2.00000 68 -17.6825 2.00000 69 -17.6614 2.00000 70 -17.3116 2.00000 71 -17.2353 2.00000 72 -17.1478 2.00000 73 -17.1405 2.00000 74 -16.8284 2.00000 75 -16.7824 2.00000 76 -16.7627 2.00000 77 -16.7358 2.00000 78 -16.7217 2.00000 79 -16.7145 2.00000 80 -16.6479 2.00000 81 -16.6468 2.00000 82 -16.5600 2.00000 83 -16.1678 2.00000 84 -16.1585 2.00000 85 -16.0716 2.00000 86 -16.0709 2.00000 87 -16.0379 2.00000 88 -16.0186 2.00000 89 -15.8964 2.00000 90 -15.8800 2.00000 91 -15.8577 2.00000 92 -15.8477 2.00000 93 -15.8394 2.00000 94 -15.8337 2.00000 95 -13.4359 2.00000 96 -13.2788 2.00000 97 -13.1976 2.00000 98 -13.1286 2.00000 99 -13.0627 2.00000 100 -12.9099 2.00000 101 -12.6508 2.00000 102 -12.5574 2.00000 103 -12.4069 2.00000 104 -12.3593 2.00000 105 -12.2414 2.00000 106 -12.2240 2.00000 107 -12.1919 2.00000 108 -12.0470 2.00000 109 -11.8716 2.00000 110 -11.8651 2.00000 111 -11.7547 2.00000 112 -11.6644 2.00000 113 -11.6269 2.00000 114 -11.5330 2.00000 115 -11.5295 2.00000 116 -11.3426 2.00000 117 -11.3269 2.00000 118 -11.1934 2.00000 119 -11.1099 2.00000 120 -11.0707 2.00000 121 -10.9382 2.00000 122 -10.9044 2.00000 123 -10.8988 2.00000 124 -10.8514 2.00000 125 -10.7990 2.00000 126 -10.7985 2.00000 127 -10.7426 2.00000 128 -10.6611 2.00000 129 -10.5819 2.00000 130 -10.5736 2.00000 131 -10.4490 2.00000 132 -10.4206 2.00000 133 -10.3814 2.00000 134 -10.1737 2.00000 135 -10.1627 2.00000 136 -10.0958 2.00000 137 -10.0904 2.00000 138 -10.0531 2.00000 139 -9.9714 2.00000 140 -9.9248 2.00000 141 -9.7177 2.00000 142 -9.6829 2.00000 143 -9.5544 2.00000 144 -9.4237 2.00000 145 -9.4092 2.00000 146 -9.3536 2.00000 147 -9.3181 2.00000 148 -9.2739 2.00000 149 -9.1351 2.00000 150 -9.0395 2.00000 151 -8.9766 2.00000 152 -8.9509 2.00000 153 -8.8878 2.00000 154 -8.6773 2.00000 155 -8.4469 2.00000 156 -8.4033 2.00000 157 -8.3676 2.00000 158 -8.2963 2.00000 159 -8.2147 2.00000 160 -8.1651 2.00000 161 -7.9901 2.00000 162 -7.9854 2.00000 163 -7.9606 2.00000 164 -7.9558 2.00000 165 -7.9187 2.00000 166 -7.8456 2.00000 167 -7.7753 2.00000 168 -7.7689 2.00000 169 -7.7384 2.00000 170 -7.6482 2.00000 171 -7.6398 2.00000 172 -7.5756 2.00000 173 -7.4990 2.00000 174 -7.4916 2.00000 175 -7.4763 2.00000 176 -7.4137 2.00000 177 -7.3955 2.00000 178 -7.2885 2.00000 179 -7.2394 2.00000 180 -7.2180 2.00000 181 -7.1774 2.00000 182 -7.1596 2.00000 183 -7.1252 2.00000 184 -7.0837 2.00000 185 -7.0618 2.00000 186 -7.0508 2.00000 187 -7.0270 2.00000 188 -6.9412 2.00000 189 -6.9394 2.00000 190 -6.8938 2.00000 191 -6.8913 2.00000 192 -6.8231 2.00000 193 -6.8205 2.00000 194 -6.7214 2.00000 195 -6.7210 2.00000 196 -6.6948 2.00000 197 -6.6693 2.00000 198 -6.5367 2.00000 199 -6.4483 2.00000 200 -6.4067 2.00000 201 -6.3524 2.00000 202 -6.3078 2.00000 203 -6.2761 2.00000 204 -6.2234 2.00000 205 -6.1907 2.00000 206 -6.1466 2.00000 207 -6.1129 2.00000 208 -6.0814 2.00000 209 -6.0514 2.00000 210 -6.0471 2.00000 211 -6.0304 2.00000 212 -6.0277 2.00000 213 -6.0212 2.00000 214 -6.0019 2.00000 215 -5.9947 2.00000 216 -5.9904 2.00000 217 -5.9757 2.00000 218 -5.9553 2.00000 219 -5.9271 2.00000 220 -5.9137 2.00000 221 -5.8691 2.00000 222 -5.8668 2.00000 223 -5.8520 2.00000 224 -5.8079 2.00000 225 -5.7931 2.00000 226 -5.7759 2.00000 227 -5.7626 2.00000 228 -5.7495 2.00000 229 -5.7120 2.00000 230 -5.6919 2.00000 231 -5.6791 2.00000 232 -5.6307 2.00000 233 -5.6106 2.00000 234 -5.5057 2.00000 235 -5.4917 2.00000 236 -5.4643 2.00000 237 -5.4005 2.00000 238 -5.3405 2.00000 239 -5.2845 2.00000 240 -5.2759 2.00000 241 -5.1932 2.00000 242 -5.1853 2.00000 243 -5.1731 2.00000 244 -5.1638 2.00000 245 -5.1573 2.00000 246 -5.1193 2.00000 247 -5.1153 2.00000 248 -5.1010 2.00000 249 -5.0825 2.00000 250 -5.0518 2.00000 251 -5.0439 2.00000 252 -5.0200 2.00000 253 -5.0137 2.00000 254 -4.9654 2.00000 255 -4.9194 2.00000 256 -4.9117 2.00000 257 -4.8849 2.00000 258 -4.8752 2.00000 259 -4.8197 2.00000 260 -4.8024 2.00000 261 -4.7797 2.00000 262 -4.7474 2.00000 263 -4.7341 2.00000 264 -4.7072 2.00000 265 -4.6872 2.00000 266 -4.5723 2.00000 267 -4.4553 2.00000 268 -4.3329 2.00000 269 -3.8572 2.00000 270 -3.6938 2.00000 271 -3.6453 2.00000 272 -3.5061 2.00000 273 -3.1445 2.00000 274 -3.0922 2.00000 275 -3.0850 2.00000 276 -3.0642 2.00000 277 -3.0073 2.00000 278 -2.9363 2.00000 279 -2.9347 2.00000 280 -2.9130 2.00000 281 -0.0719 0.00000 282 -0.0408 0.00000 283 0.5437 0.00000 284 0.7168 0.00000 285 0.7493 0.00000 286 0.9016 0.00000 287 0.9277 0.00000 288 1.2212 0.00000 289 1.6092 0.00000 290 1.7062 0.00000 291 1.7246 0.00000 292 1.7690 0.00000 293 1.8650 0.00000 294 1.8903 0.00000 295 1.9787 0.00000 296 2.0763 0.00000 297 2.1185 0.00000 298 2.1457 0.00000 299 2.2247 0.00000 300 2.3483 0.00000 301 2.3728 0.00000 302 2.4231 0.00000 303 2.5115 0.00000 304 2.5550 0.00000 305 2.5898 0.00000 306 2.6365 0.00000 307 2.6899 0.00000 308 2.6923 0.00000 309 2.7723 0.00000 310 2.7971 0.00000 311 2.8309 0.00000 312 2.8940 0.00000 313 2.9171 0.00000 314 3.0022 0.00000 315 3.0304 0.00000 316 3.0889 0.00000 317 3.1676 0.00000 318 3.1716 0.00000 319 3.2172 0.00000 320 3.2290 0.00000 321 3.2348 0.00000 322 3.2617 0.00000 323 3.2754 0.00000 324 3.3595 0.00000 325 3.3911 0.00000 326 3.4228 0.00000 327 3.4541 0.00000 328 3.4755 0.00000 329 3.5309 0.00000 330 3.5869 0.00000 331 3.6051 0.00000 332 3.6471 0.00000 333 3.6684 0.00000 334 3.7294 0.00000 335 3.7527 0.00000 336 3.7565 0.00000 337 3.7742 0.00000 338 3.8018 0.00000 339 3.8034 0.00000 340 3.8147 0.00000 341 3.8670 0.00000 342 3.9036 0.00000 343 3.9096 0.00000 344 3.9300 0.00000 345 3.9693 0.00000 346 4.0523 0.00000 347 4.0588 0.00000 348 4.0830 0.00000 349 4.1100 0.00000 350 4.1168 0.00000 351 4.1601 0.00000 352 4.1671 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.094 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.094 -1.336 0.000 0.003 -0.002 0.000 0.003 -0.001 0.000 0.000 -18.261 -0.000 0.000 -17.961 -0.000 0.000 0.001 0.003 -0.000 -18.266 0.007 -0.000 -17.967 0.007 -0.001 -0.002 0.000 0.007 -18.258 0.000 0.007 -17.959 0.000 0.000 -17.961 -0.000 0.000 -17.660 -0.000 0.000 0.001 0.003 -0.000 -17.967 0.007 -0.000 -17.665 0.007 -0.001 -0.001 0.000 0.007 -17.959 0.000 0.007 -17.657 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.000 -0.000 0.002 0.000 0.000 0.002 0.000 0.000 -0.003 -0.001 0.000 0.003 0.001 0.000 0.003 0.001 0.006 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.021 0.000 -0.048 0.021 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.196 0.000 -0.224 0.088 0.000 0.190 -0.074 0.000 0.000 -0.008 0.008 0.001 0.000 0.000 3.146 0.000 0.000 -1.133 0.000 0.000 0.056 -0.039 0.000 0.000 0.000 0.047 -0.224 0.000 2.602 0.367 0.000 -0.656 -0.295 0.000 0.000 -0.038 0.005 0.008 -0.021 0.088 0.000 0.367 3.168 0.000 -0.295 -1.136 0.000 0.000 -0.015 -0.026 -0.026 0.000 0.000 -1.133 0.000 0.000 1.132 0.000 0.000 -0.049 0.032 0.000 0.000 0.000 -0.048 0.190 0.000 -0.656 -0.295 0.000 0.718 0.226 0.000 0.000 0.030 -0.003 -0.007 0.021 -0.074 0.000 -0.295 -1.136 0.000 0.226 1.115 0.000 0.000 0.012 0.020 0.025 0.000 0.000 0.056 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.039 0.000 0.000 0.032 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.038 -0.015 0.000 0.030 0.012 0.000 0.000 0.005 -0.001 -0.001 -0.004 0.008 0.000 0.005 -0.026 0.000 -0.003 0.020 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.008 -0.026 0.000 -0.007 0.025 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130529 Edisp (eV): -9.52839 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127407.51055126714.64064************ 0.00000 0.00000 710.39709 Hartree136413.33961136407.40780************ -0.00000 -0.00000 440.28310 E(xc) -2505.58024 -2509.42396 -2506.58075 -0.00000 0.00000 2.13652 Local ************************254699.20611 -0.00000 0.00000 -1101.12199 n-local -683.11072 -691.90103 -680.70887 0.00000 0.00000 -2.76190 augment 154.42992 170.07789 155.97730 0.00000 -0.00000 -2.62823 Kinetic 10155.43952 10374.64172 10178.53946 -0.00000 -0.00000 -46.72662 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.70919 -11.20580 -8.36053 0.00000 -0.00000 0.41615 ------------------------------------------------------------------------------------- Total -5.28674 -5.80182 -3.89404 0.00000 0.00000 -0.00588 in kB -2.19775 -2.41187 -1.61879 0.00000 0.00000 -0.00244 external pressure = -2.08 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.602E+02 -.649E-11 0.133E+04 0.596E+02 0.799E-12 -.133E+04 0.587E+00 0.000E+00 -.136E+01 -.350E-02 -.150E-11 0.591E-02 -.510E+02 -.386E-11 0.873E+03 0.504E+02 0.272E-11 -.870E+03 0.525E+00 0.000E+00 -.318E+01 -.303E-03 0.110E-11 0.274E-02 0.863E+02 -.652E+02 0.669E+03 -.865E+02 0.647E+02 -.666E+03 0.129E+00 0.406E+00 -.241E+01 0.204E-02 0.800E-04 -.363E-02 0.863E+02 0.652E+02 0.669E+03 -.865E+02 -.647E+02 -.666E+03 0.129E+00 -.406E+00 -.241E+01 0.204E-02 -.800E-04 -.363E-02 -.830E+02 -.195E-11 0.773E+03 0.826E+02 -.158E-11 -.773E+03 0.331E+00 0.000E+00 -.606E+00 0.253E-03 0.387E-11 -.140E-02 -.606E+02 0.252E-11 0.135E+04 0.593E+02 -.745E-12 -.134E+04 0.131E+01 0.000E+00 -.254E+01 -.116E-02 0.267E-11 -.488E-02 -.627E+01 -.445E+02 0.135E+04 0.741E+01 0.449E+02 -.135E+04 -.104E+01 -.440E+00 -.306E+01 -.388E-02 0.161E-02 -.221E-02 -.627E+01 0.445E+02 0.135E+04 0.741E+01 -.449E+02 -.135E+04 -.104E+01 0.440E+00 -.306E+01 -.388E-02 -.161E-02 -.221E-02 -.469E+01 0.213E+02 0.230E+03 0.440E+01 -.206E+02 -.229E+03 0.295E+00 -.651E+00 -.108E+01 0.296E-03 -.707E-03 -.102E-02 -.469E+01 -.213E+02 0.230E+03 0.440E+01 0.206E+02 -.229E+03 0.295E+00 0.651E+00 -.108E+01 0.296E-03 0.707E-03 -.102E-02 -.139E+02 0.638E+01 -.130E+03 0.138E+02 -.578E+01 0.132E+03 0.612E-01 -.598E+00 -.191E+01 -.123E-03 -.647E-03 0.103E-02 -.139E+02 -.638E+01 -.130E+03 0.138E+02 0.578E+01 0.132E+03 0.612E-01 0.598E+00 -.191E+01 -.123E-03 0.647E-03 0.103E-02 0.113E+02 0.289E-12 -.152E+03 -.116E+02 -.624E-12 0.153E+03 0.298E+00 0.000E+00 -.156E+01 0.764E-03 0.200E-12 0.593E-03 0.532E+01 -.823E-13 -.136E+03 -.497E+01 -.806E-12 0.137E+03 -.358E+00 0.000E+00 -.123E+01 -.601E-03 0.301E-12 0.941E-03 -.703E+00 0.195E+02 -.151E+03 0.434E+00 -.194E+02 0.153E+03 0.261E+00 -.125E+00 -.189E+01 0.346E-04 -.643E-03 0.512E-03 -.703E+00 -.195E+02 -.151E+03 0.434E+00 0.194E+02 0.153E+03 0.261E+00 0.125E+00 -.189E+01 0.346E-04 0.643E-03 0.512E-03 0.627E+01 0.271E+02 0.786E+02 -.650E+01 -.291E+02 -.745E+02 0.213E+00 0.206E+01 -.413E+01 -.475E-03 0.175E-02 -.237E-02 0.627E+01 -.271E+02 0.786E+02 -.650E+01 0.291E+02 -.745E+02 0.213E+00 -.206E+01 -.413E+01 -.475E-03 -.175E-02 -.237E-02 -.342E+01 0.129E+02 0.109E+03 0.471E+01 -.135E+02 -.108E+03 -.128E+01 0.655E+00 -.542E+00 -.509E-03 -.370E-02 0.149E-02 -.342E+01 -.129E+02 0.109E+03 0.471E+01 0.135E+02 -.108E+03 -.128E+01 -.655E+00 -.542E+00 -.509E-03 0.370E-02 0.149E-02 0.223E+02 0.434E+02 -.859E+03 -.206E+02 -.440E+02 0.866E+03 -.165E+01 0.524E+00 -.685E+01 0.208E-02 -.433E-03 0.306E-02 0.223E+02 -.434E+02 -.859E+03 -.206E+02 0.440E+02 0.866E+03 -.165E+01 -.524E+00 -.685E+01 0.208E-02 0.433E-03 0.306E-02 -.821E+01 0.160E+02 -.845E+03 0.898E+01 -.146E+02 0.853E+03 -.833E+00 -.136E+01 -.767E+01 -.360E-02 -.249E-02 0.557E-02 -.821E+01 -.160E+02 -.845E+03 0.898E+01 0.146E+02 0.853E+03 -.833E+00 0.136E+01 -.767E+01 -.360E-02 0.249E-02 0.557E-02 0.118E+02 0.623E-12 0.866E+03 -.116E+02 0.125E-11 -.866E+03 -.167E+00 0.000E+00 0.129E+00 -.151E-02 -.900E-12 0.599E-02 -.639E+02 -.159E-11 0.287E+03 0.640E+02 0.177E-11 -.287E+03 -.142E+00 0.000E+00 -.783E+00 -.477E-03 -.144E-11 -.207E-02 -.487E+02 -.546E+02 0.622E+03 0.491E+02 0.548E+02 -.621E+03 -.332E+00 -.235E+00 -.693E+00 -.120E-02 -.482E-03 -.470E-02 -.487E+02 0.546E+02 0.622E+03 0.491E+02 -.548E+02 -.621E+03 -.332E+00 0.235E+00 -.693E+00 -.120E-02 0.482E-03 -.470E-02 0.131E+02 0.358E-12 0.100E+04 -.126E+02 -.642E-12 -.100E+04 -.620E+00 0.000E+00 0.572E+00 0.599E-02 0.371E-11 -.976E-02 0.280E+02 -.576E-11 0.110E+04 -.285E+02 -.451E-12 -.110E+04 0.555E+00 0.000E+00 0.614E+00 0.185E-02 0.101E-11 -.232E-02 0.483E+02 -.328E+02 0.110E+04 -.488E+02 0.332E+02 -.110E+04 0.529E+00 -.412E+00 0.104E+01 0.350E-02 0.195E-02 -.382E-02 0.483E+02 0.328E+02 0.110E+04 -.488E+02 -.332E+02 -.110E+04 0.529E+00 0.412E+00 0.104E+01 0.350E-02 -.195E-02 -.382E-02 -.145E+03 -.136E+03 -.143E+03 0.171E+03 0.164E+03 0.161E+03 -.261E+02 -.283E+02 -.183E+02 -.696E-02 0.103E-01 0.779E-03 -.145E+03 0.136E+03 -.143E+03 0.171E+03 -.164E+03 0.161E+03 -.261E+02 0.283E+02 -.183E+02 -.696E-02 -.103E-01 0.779E-03 -.128E+03 0.246E+03 -.302E+02 0.155E+03 -.282E+03 0.360E+02 -.272E+02 0.359E+02 -.583E+01 0.638E-03 -.741E-02 -.340E-02 -.128E+03 -.246E+03 -.302E+02 0.155E+03 0.282E+03 0.360E+02 -.272E+02 -.359E+02 -.583E+01 0.638E-03 0.741E-02 -.340E-02 0.234E+03 0.652E+02 -.131E+03 -.277E+03 -.720E+02 0.147E+03 0.425E+02 0.675E+01 -.160E+02 -.116E-01 0.783E-02 -.285E-02 0.234E+03 -.652E+02 -.131E+03 -.277E+03 0.720E+02 0.147E+03 0.425E+02 -.675E+01 -.160E+02 -.116E-01 -.783E-02 -.285E-02 -.879E+02 -.200E+03 -.852E+02 0.102E+03 0.238E+03 0.968E+02 -.139E+02 -.381E+02 -.117E+02 0.282E-02 0.111E-02 -.133E-02 -.879E+02 0.200E+03 -.852E+02 0.102E+03 -.238E+03 0.968E+02 -.139E+02 0.381E+02 -.117E+02 0.282E-02 -.111E-02 -.133E-02 -.557E+02 0.216E+03 -.590E+02 0.626E+02 -.256E+03 0.703E+02 -.691E+01 0.402E+02 -.113E+02 0.867E-02 -.521E-02 0.427E-02 -.557E+02 -.216E+03 -.590E+02 0.626E+02 0.256E+03 0.703E+02 -.691E+01 -.402E+02 -.113E+02 0.867E-02 0.521E-02 0.427E-02 0.199E+03 -.383E+02 0.115E+02 -.237E+03 0.508E+02 -.440E+01 0.372E+02 -.124E+02 -.713E+01 -.124E-01 -.120E-01 0.710E-02 0.199E+03 0.383E+02 0.115E+02 -.237E+03 -.508E+02 -.440E+01 0.372E+02 0.124E+02 -.713E+01 -.124E-01 0.120E-01 0.710E-02 0.167E+02 -.186E+02 0.610E+03 -.220E+02 0.290E+02 -.643E+03 0.528E+01 -.104E+02 0.329E+02 -.179E-02 0.604E-02 0.225E-02 0.167E+02 0.186E+02 0.610E+03 -.220E+02 -.290E+02 -.643E+03 0.528E+01 0.104E+02 0.329E+02 -.179E-02 -.604E-02 0.225E-02 -.692E+02 0.176E+02 0.654E+03 0.771E+02 -.165E+02 -.695E+03 -.795E+01 -.108E+01 0.413E+02 0.185E-02 -.109E-01 -.879E-03 -.692E+02 -.176E+02 0.654E+03 0.771E+02 0.165E+02 -.695E+03 -.795E+01 0.108E+01 0.413E+02 0.185E-02 0.109E-01 -.879E-03 0.129E+03 0.305E-12 -.169E+03 -.925E+02 -.149E-11 0.185E+03 -.364E+02 0.000E+00 -.156E+02 0.878E-02 0.776E-12 -.105E-01 -.372E+02 0.436E+02 0.629E+03 0.598E+02 -.265E+02 -.635E+03 -.225E+02 -.171E+02 0.604E+01 0.593E-02 -.813E-03 0.239E-02 -.372E+02 -.436E+02 0.629E+03 0.598E+02 0.265E+02 -.635E+03 -.225E+02 0.171E+02 0.604E+01 0.593E-02 0.813E-03 0.239E-02 -.188E+03 -.112E+03 -.223E+03 0.211E+03 0.110E+03 0.260E+03 -.225E+02 0.235E+01 -.367E+02 0.557E-03 0.176E-02 0.711E-03 -.188E+03 0.112E+03 -.223E+03 0.211E+03 -.110E+03 0.260E+03 -.225E+02 -.235E+01 -.367E+02 0.557E-03 -.176E-02 0.711E-03 -.191E+02 0.156E+03 -.307E+03 -.980E+01 -.149E+03 0.332E+03 0.289E+02 -.736E+01 -.252E+02 -.172E-01 -.315E-02 -.701E-02 -.191E+02 -.156E+03 -.307E+03 -.980E+01 0.149E+03 0.332E+03 0.289E+02 0.736E+01 -.252E+02 -.172E-01 0.315E-02 -.701E-02 0.489E+02 0.677E+02 0.539E+03 -.589E+02 -.428E+02 -.555E+03 0.101E+02 -.248E+02 0.158E+02 -.161E-02 -.236E-02 -.681E-02 0.489E+02 -.677E+02 0.539E+03 -.589E+02 0.428E+02 -.555E+03 0.101E+02 0.248E+02 0.158E+02 -.161E-02 0.236E-02 -.681E-02 0.723E+02 -.249E+03 -.644E+03 -.824E+02 0.284E+03 0.632E+03 0.102E+02 -.344E+02 0.120E+02 -.103E-01 -.105E-01 0.114E-01 0.723E+02 0.249E+03 -.644E+03 -.824E+02 -.284E+03 0.632E+03 0.102E+02 0.344E+02 0.120E+02 -.103E-01 0.105E-01 0.114E-01 0.133E+03 0.288E+03 -.749E+03 -.150E+03 -.321E+03 0.743E+03 0.161E+02 0.336E+02 0.621E+01 -.842E-03 -.204E-04 0.921E-02 0.133E+03 -.288E+03 -.749E+03 -.150E+03 0.321E+03 0.743E+03 0.161E+02 -.336E+02 0.621E+01 -.842E-03 0.204E-04 0.921E-02 -.262E+03 0.220E+02 -.654E+03 0.299E+03 -.170E+02 0.641E+03 -.362E+02 -.503E+01 0.134E+02 0.722E-02 0.345E-02 0.606E-03 -.262E+03 -.220E+02 -.654E+03 0.299E+03 0.170E+02 0.641E+03 -.362E+02 0.503E+01 0.134E+02 0.722E-02 -.345E-02 0.606E-03 0.186E+03 -.196E+03 -.721E+03 -.207E+03 0.224E+03 0.713E+03 0.209E+02 -.278E+02 0.839E+01 0.999E-02 -.558E-03 0.838E-02 0.186E+03 0.196E+03 -.721E+03 -.207E+03 -.224E+03 0.713E+03 0.209E+02 0.278E+02 0.839E+01 0.999E-02 0.558E-03 0.838E-02 0.131E+03 0.221E+03 -.660E+03 -.148E+03 -.248E+03 0.649E+03 0.168E+02 0.266E+02 0.109E+02 -.285E-02 -.408E-02 0.567E-02 0.131E+03 -.221E+03 -.660E+03 -.148E+03 0.248E+03 0.649E+03 0.168E+02 -.266E+02 0.109E+02 -.285E-02 0.408E-02 0.567E-02 -.280E+03 0.559E+02 -.750E+03 0.320E+03 -.634E+02 0.745E+03 -.401E+02 0.745E+01 0.481E+01 -.666E-02 0.759E-03 0.393E-02 -.280E+03 -.559E+02 -.750E+03 0.320E+03 0.634E+02 0.745E+03 -.401E+02 -.745E+01 0.481E+01 -.666E-02 -.759E-03 0.393E-02 0.114E+01 0.489E+02 -.125E+04 0.332E+01 -.476E+02 0.131E+04 -.448E+01 -.123E+01 -.531E+02 -.543E-03 -.635E-02 -.104E-01 0.114E+01 -.489E+02 -.125E+04 0.332E+01 0.476E+02 0.131E+04 -.448E+01 0.123E+01 -.531E+02 -.543E-03 0.635E-02 -.104E-01 0.344E+02 0.193E+02 -.125E+04 -.420E+02 -.199E+02 0.130E+04 0.762E+01 0.653E+00 -.535E+02 -.720E-03 0.325E-03 0.926E-02 0.344E+02 -.193E+02 -.125E+04 -.420E+02 0.199E+02 0.130E+04 0.762E+01 -.653E+00 -.535E+02 -.720E-03 -.325E-03 0.926E-02 -.127E+03 0.489E-11 -.590E+03 0.957E+02 0.204E-11 0.572E+03 0.313E+02 0.000E+00 0.181E+02 -.115E-01 0.206E-11 0.156E-01 0.138E+03 -.153E-11 -.260E+03 -.103E+03 -.159E-11 0.268E+03 -.355E+02 0.000E+00 -.852E+01 -.105E-02 0.202E-11 0.232E-03 -.146E+03 -.114E-11 -.571E+03 0.115E+03 -.206E-11 0.560E+03 0.305E+02 0.000E+00 0.106E+02 0.308E-02 0.165E-12 0.386E-02 -.146E+01 -.647E+02 0.901E+03 -.667E+01 0.970E+02 -.907E+03 0.814E+01 -.324E+02 0.575E+01 0.106E-02 0.317E-02 -.221E-02 -.146E+01 0.647E+02 0.901E+03 -.667E+01 -.970E+02 -.907E+03 0.814E+01 0.324E+02 0.575E+01 0.106E-02 -.317E-02 -.221E-02 0.123E+03 -.128E+03 -.568E+03 -.122E+03 0.127E+03 0.530E+03 -.110E+01 0.120E+01 0.383E+02 0.327E-02 0.605E-03 0.885E-02 0.123E+03 0.128E+03 -.568E+03 -.122E+03 -.127E+03 0.530E+03 -.110E+01 -.120E+01 0.383E+02 0.327E-02 -.605E-03 0.885E-02 0.101E+03 0.166E+03 -.544E+03 -.109E+03 -.167E+03 0.509E+03 0.795E+01 0.119E+01 0.354E+02 -.278E-02 -.833E-02 -.581E-02 0.101E+03 -.166E+03 -.544E+03 -.109E+03 0.167E+03 0.509E+03 0.795E+01 -.119E+01 0.354E+02 -.278E-02 0.833E-02 -.581E-02 0.148E+02 0.582E+01 0.862E+03 0.616E+01 0.388E+01 -.839E+03 -.210E+02 -.967E+01 -.239E+02 0.115E-01 -.585E-02 -.100E-01 0.148E+02 -.582E+01 0.862E+03 0.616E+01 -.388E+01 -.839E+03 -.210E+02 0.967E+01 -.239E+02 0.115E-01 0.585E-02 -.100E-01 0.613E+02 0.108E-11 0.275E+03 -.383E+02 -.129E-11 -.243E+03 -.229E+02 0.000E+00 -.321E+02 0.954E-02 0.197E-11 -.301E-02 -.134E+03 -.990E-13 -.947E+03 0.139E+03 -.109E-11 0.908E+03 -.446E+01 0.000E+00 0.397E+02 0.364E-01 -.537E-12 -.465E-02 0.414E+02 0.101E-12 0.876E+02 -.433E+02 0.128E-12 -.959E+02 0.181E+01 0.000E+00 0.830E+01 0.652E-03 -.165E-13 -.148E-03 0.898E+02 -.116E-12 -.921E+02 -.969E+02 -.132E-11 0.967E+02 0.710E+01 0.000E+00 -.464E+01 0.653E-04 -.198E-13 -.229E-03 0.539E+02 0.945E+01 0.149E+03 -.597E+02 -.961E+01 -.153E+03 0.582E+01 0.130E+00 0.373E+01 0.165E-03 -.441E-03 -.393E-03 0.539E+02 -.945E+01 0.149E+03 -.597E+02 0.961E+01 -.153E+03 0.582E+01 -.130E+00 0.373E+01 0.165E-03 0.441E-03 -.393E-03 -.871E+00 0.527E+02 0.306E+02 0.663E+00 -.580E+02 -.254E+02 0.189E+00 0.521E+01 -.521E+01 0.351E-03 -.252E-03 -.175E-03 -.871E+00 -.527E+02 0.306E+02 0.663E+00 0.580E+02 -.254E+02 0.189E+00 -.521E+01 -.521E+01 0.351E-03 0.252E-03 -.175E-03 -.422E+02 -.680E+01 0.731E+02 0.449E+02 0.516E+01 -.807E+02 -.275E+01 0.168E+01 0.757E+01 0.708E-05 0.195E-03 0.190E-03 -.422E+02 0.680E+01 0.731E+02 0.449E+02 -.516E+01 -.807E+02 -.275E+01 -.168E+01 0.757E+01 0.708E-05 -.195E-03 0.190E-03 0.202E+02 -.443E+02 -.186E+02 -.272E+02 0.477E+02 0.181E+02 0.706E+01 -.336E+01 0.513E+00 -.684E-04 0.252E-03 0.310E-03 0.202E+02 0.443E+02 -.186E+02 -.272E+02 -.477E+02 0.181E+02 0.706E+01 0.336E+01 0.513E+00 -.684E-04 -.252E-03 0.310E-03 -.635E+02 0.267E+02 -.679E+02 0.714E+02 -.256E+02 0.698E+02 -.779E+01 -.106E+01 -.192E+01 0.575E-03 -.491E-03 -.148E-03 -.635E+02 -.267E+02 -.679E+02 0.714E+02 0.256E+02 0.698E+02 -.779E+01 0.106E+01 -.192E+01 0.575E-03 0.491E-03 -.148E-03 -.502E+01 0.509E+02 0.530E+02 0.439E+01 -.547E+02 -.604E+02 0.678E+00 0.377E+01 0.733E+01 -.101E-02 -.227E-03 0.172E-04 -.502E+01 -.509E+02 0.530E+02 0.439E+01 0.547E+02 -.604E+02 0.678E+00 -.377E+01 0.733E+01 -.101E-02 0.227E-03 0.172E-04 0.873E+01 0.886E+02 0.978E+02 -.880E+01 -.965E+02 -.991E+02 0.919E-01 0.787E+01 0.134E+01 -.183E-03 -.494E-03 -.329E-03 0.873E+01 -.886E+02 0.978E+02 -.880E+01 0.965E+02 -.991E+02 0.919E-01 -.787E+01 0.134E+01 -.183E-03 0.494E-03 -.329E-03 -.150E+02 0.280E+01 0.140E+02 0.185E+02 -.161E+01 -.799E+01 -.348E+01 -.121E+01 -.597E+01 -.182E-03 -.739E-03 -.441E-04 -.150E+02 -.280E+01 0.140E+02 0.185E+02 0.161E+01 -.799E+01 -.348E+01 0.121E+01 -.597E+01 -.182E-03 0.739E-03 -.441E-04 -.357E+02 -.483E-12 -.218E+03 0.366E+02 0.263E-12 0.227E+03 -.843E+00 0.000E+00 -.848E+01 -.116E-02 0.213E-12 0.808E-03 -.935E+02 -.322E-12 -.546E+02 0.101E+03 0.304E-12 0.511E+02 -.774E+01 0.000E+00 0.361E+01 0.106E-03 0.199E-12 0.835E-03 0.438E+02 -.182E-12 0.529E+02 -.466E+02 -.252E-12 -.605E+02 0.275E+01 0.000E+00 0.762E+01 0.879E-04 0.294E-12 -.277E-03 -.396E+02 -.677E-13 -.180E+03 0.406E+02 -.291E-12 0.187E+03 -.900E+00 0.000E+00 -.696E+01 0.922E-03 -.149E-13 0.122E-03 0.933E+02 -.131E-12 -.115E+03 -.100E+03 -.257E-12 0.121E+03 0.666E+01 0.000E+00 -.522E+01 -.177E-03 0.206E-12 0.491E-04 -.106E+03 0.425E-13 -.541E+02 0.113E+03 -.337E-12 0.505E+02 -.768E+01 0.000E+00 0.365E+01 -.841E-04 0.134E-13 0.334E-03 -.505E+02 0.220E+02 0.965E+02 0.556E+02 -.244E+02 -.927E+02 -.507E+01 0.235E+01 -.381E+01 -.108E-03 0.295E-03 -.549E-03 -.505E+02 -.220E+02 0.965E+02 0.556E+02 0.244E+02 -.927E+02 -.507E+01 -.235E+01 -.381E+01 -.108E-03 -.295E-03 -.549E-03 0.200E+02 0.491E+02 0.193E+03 -.221E+02 -.553E+02 -.197E+03 0.210E+01 0.611E+01 0.398E+01 0.484E-05 0.143E-03 -.366E-03 0.200E+02 -.491E+02 0.193E+03 -.221E+02 0.553E+02 -.197E+03 0.210E+01 -.611E+01 0.398E+01 0.484E-05 -.143E-03 -.366E-03 0.631E+02 -.194E+02 -.164E+03 -.698E+02 0.175E+02 0.169E+03 0.671E+01 0.184E+01 -.432E+01 -.134E-04 0.309E-04 0.114E-02 0.631E+02 0.194E+02 -.164E+03 -.698E+02 -.175E+02 0.169E+03 0.671E+01 -.184E+01 -.432E+01 -.134E-04 -.309E-04 0.114E-02 -.926E+01 -.465E+02 -.163E+03 0.150E+02 0.499E+02 0.166E+03 -.572E+01 -.341E+01 -.390E+01 -.938E-04 -.245E-03 0.625E-03 -.926E+01 0.465E+02 -.163E+03 0.150E+02 -.499E+02 0.166E+03 -.572E+01 0.341E+01 -.390E+01 -.938E-04 0.245E-03 0.625E-03 0.436E+02 0.152E+02 -.191E+03 -.481E+02 -.125E+02 0.197E+03 0.446E+01 -.269E+01 -.633E+01 0.711E-04 -.519E-03 -.118E-04 0.436E+02 -.152E+02 -.191E+03 -.481E+02 0.125E+02 0.197E+03 0.446E+01 0.269E+01 -.633E+01 0.711E-04 0.519E-03 -.118E-04 -.117E+02 0.501E+02 -.133E+03 0.173E+02 -.533E+02 0.135E+03 -.560E+01 0.318E+01 -.212E+01 0.214E-03 -.591E-03 0.155E-03 -.117E+02 -.501E+02 -.133E+03 0.173E+02 0.533E+02 0.135E+03 -.560E+01 -.318E+01 -.212E+01 0.214E-03 0.591E-03 0.155E-03 0.177E+02 0.695E+02 0.167E+03 -.190E+02 -.771E+02 -.169E+03 0.127E+01 0.756E+01 0.170E+01 0.815E-03 0.755E-04 -.769E-03 0.177E+02 -.695E+02 0.167E+03 -.190E+02 0.771E+02 -.169E+03 0.127E+01 -.756E+01 0.170E+01 0.815E-03 -.755E-04 -.769E-03 0.457E+02 -.370E+02 0.197E+03 -.502E+02 0.419E+02 -.202E+03 0.441E+01 -.490E+01 0.435E+01 0.630E-03 0.889E-05 -.942E-03 0.457E+02 0.370E+02 0.197E+03 -.502E+02 -.419E+02 -.202E+03 0.441E+01 0.490E+01 0.435E+01 0.630E-03 -.889E-05 -.942E-03 -.170E+02 -.154E-12 0.146E+03 0.198E+02 -.167E-12 -.153E+03 -.278E+01 0.000E+00 0.679E+01 0.464E-03 0.360E-12 0.230E-03 0.646E+02 0.336E-12 -.206E+03 -.721E+02 -.158E-12 0.210E+03 0.753E+01 0.000E+00 -.386E+01 0.125E-02 -.135E-12 0.813E-03 0.848E+02 0.113E-12 0.521E+02 -.930E+02 -.223E-12 -.526E+02 0.822E+01 0.000E+00 0.559E+00 -.136E-03 0.240E-12 -.302E-03 -.807E+02 0.159E-13 -.210E+03 0.870E+02 -.139E-12 0.216E+03 -.633E+01 0.000E+00 -.569E+01 0.175E-02 -.156E-12 -.145E-02 ----------------------------------------------------------------------------------------------- 0.663E+02 0.271E-10 0.130E+03 0.151E-11 -.218E-12 -.506E-11 -.663E+02 0.000E+00 -.130E+03 0.353E-02 0.322E-11 0.316E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.95375 8.02780 1.54169 0.000107 0.000000 -0.001862 4.45548 8.02780 4.07472 0.005026 0.000000 -0.003275 5.58709 13.20226 4.56476 0.002298 -0.005127 0.009016 5.58709 2.85334 4.56476 0.002298 0.005127 0.009016 0.02066 0.00000 4.20678 0.002851 0.000000 -0.006359 3.41211 0.00000 1.34490 0.002551 0.000000 0.000033 2.87201 4.94983 2.17726 0.005203 0.001857 0.002149 2.87201 11.10577 2.17726 0.005203 -0.001857 0.002149 8.87669 12.17530 3.26230 0.004525 -0.004298 -0.006733 8.87669 3.88030 3.26230 0.004525 0.004298 -0.006733 1.39776 12.19515 7.97886 -0.001108 0.000834 0.006331 1.39776 3.86045 7.97886 -0.001108 -0.000834 0.006331 8.39317 0.00000 8.23310 0.002128 0.000000 0.003076 3.46040 8.02780 7.97372 -0.003499 0.000000 0.000580 6.16868 11.79484 8.21071 0.003361 0.002432 0.004960 6.16868 4.26076 8.21071 0.003361 -0.002432 0.004960 8.53431 13.35093 6.15821 -0.031157 0.005248 0.012305 8.53431 2.70467 6.15821 -0.031157 -0.005248 0.012305 3.78826 10.75279 5.93892 0.002004 -0.000218 0.012693 3.78826 5.30281 5.93892 0.002004 0.000218 0.012693 8.52464 13.28393 9.90503 0.001710 0.010415 -0.018903 8.52464 2.77167 9.90503 0.001710 -0.010415 -0.018903 3.56926 10.76296 9.81348 -0.026793 -0.038592 0.069993 3.56926 5.29264 9.81348 -0.026793 0.038592 0.069993 1.38048 8.02780 2.77277 -0.001636 0.000000 0.002491 7.55462 8.02780 4.89790 -0.001246 0.000000 -0.002311 2.76520 14.11968 3.69346 0.000690 -0.000439 0.001278 2.76520 1.93592 3.69346 0.000690 0.000439 0.001278 6.45261 0.00000 1.99936 -0.009494 0.000000 0.011033 0.41027 0.00000 1.02782 -0.003273 0.000000 -0.003632 5.69237 5.71293 1.17125 -0.000425 -0.004987 0.007049 5.69237 10.34267 1.17125 -0.000425 0.004987 0.007049 4.76111 11.65220 6.59728 -0.002989 -0.023348 -0.010989 4.76111 4.40340 6.59728 -0.002989 0.023348 -0.010989 9.49996 12.28056 6.44603 0.016871 -0.007655 0.002944 9.49996 3.77504 6.44603 0.016871 0.007655 0.002944 7.19439 13.04760 6.66367 0.004432 0.000364 -0.012582 7.19439 3.00800 6.66367 0.004432 -0.000364 -0.012582 9.03195 14.67975 6.61273 0.000518 0.002732 -0.008383 9.03195 1.37585 6.61273 0.000518 -0.002732 -0.008383 3.95082 9.35531 6.39642 0.010027 0.014694 -0.005509 3.95082 6.70029 6.39642 0.010027 -0.014694 -0.005509 2.38442 11.23602 6.19123 -0.002567 0.006194 0.000394 2.38442 4.81958 6.19123 -0.002567 -0.006194 0.000394 8.42341 13.47757 4.63066 -0.003905 0.007623 0.007564 8.42341 2.57803 4.63066 -0.003905 -0.007623 0.007564 4.03713 10.78135 4.45955 0.003308 0.009205 0.006216 4.03713 5.27425 4.45955 0.003308 -0.009205 0.006216 1.48265 8.02780 7.12586 0.002834 0.000000 0.008171 7.80796 10.48666 3.19069 0.011797 0.014629 0.004390 7.80796 5.56894 3.19069 0.011797 -0.014629 0.004390 2.08850 14.03492 7.10890 0.001460 -0.007607 0.005358 2.08850 2.02068 7.10890 0.001460 0.007607 0.005358 7.31789 10.12230 7.51011 -0.023733 0.008840 -0.000208 7.31789 5.93330 7.51011 -0.023733 -0.008840 -0.000208 0.80770 10.99465 4.00930 -0.010656 0.002702 -0.011258 0.80770 5.06095 4.00930 -0.010656 -0.002702 -0.011258 2.97740 11.99279 9.15634 0.001634 0.022586 -0.008313 2.97740 4.06281 9.15634 0.001634 -0.022586 -0.008313 7.75011 12.07053 9.43499 -0.005482 -0.015205 0.004129 7.75011 3.98507 9.43499 -0.005482 0.015205 0.004129 0.24634 13.24592 9.21128 0.005405 -0.007836 -0.000177 0.24634 2.80968 9.21128 0.005405 0.007836 -0.000177 7.77519 14.50799 9.38025 -0.010627 -0.000411 0.009382 7.77519 1.54761 9.38025 -0.010627 0.000411 0.009382 2.85603 9.56746 9.14947 -0.003792 0.008937 -0.001907 2.85603 6.48814 9.14947 -0.003792 -0.008937 -0.001907 5.00566 10.70936 9.42357 0.019458 0.000651 -0.008460 5.00566 5.34624 9.42357 0.019458 -0.000651 -0.008460 8.64445 13.32784 11.33939 -0.003999 0.002146 -0.007103 8.64445 2.72776 11.33939 -0.003999 -0.002146 -0.007103 3.36413 10.74526 11.23596 0.008826 -0.000865 -0.046657 3.36413 5.31034 11.23596 0.008826 0.000865 -0.046657 5.35611 8.02780 8.68860 0.009518 0.000000 0.003331 6.51188 0.00000 7.33197 0.000779 0.000000 -0.000335 0.74297 0.00000 8.82493 -0.017509 0.000000 -0.021300 0.58766 2.95847 2.00776 -0.004058 0.003518 -0.000503 0.58766 13.09713 2.00776 -0.004058 -0.003518 -0.000503 5.28624 13.62585 8.71770 0.001517 0.001660 0.001215 5.28624 2.42975 8.71770 0.001517 -0.001660 0.001215 0.42832 10.39227 8.63226 -0.002033 0.001554 -0.004553 0.42832 5.66333 8.63226 -0.002033 -0.001554 -0.004553 7.28664 3.11714 2.07059 0.003224 0.007327 0.013364 7.28664 12.93846 2.07059 0.003224 -0.007327 0.013364 5.33516 0.00000 4.82000 -0.008125 0.000000 0.000779 0.92615 0.00000 11.40648 -0.031593 0.000000 0.012340 1.25232 8.02780 6.18487 -0.011555 0.000000 0.000278 0.65460 8.02780 7.63452 -0.004799 0.000000 0.000205 6.95598 10.45092 2.65006 -0.007560 -0.007464 -0.013923 6.95598 5.60468 2.65006 -0.007560 0.007464 -0.013923 7.76623 9.77231 3.88724 0.004882 -0.013368 0.001741 7.76623 6.28329 3.88724 0.004882 0.013368 0.001741 2.39084 13.84427 6.19900 0.002458 -0.001134 -0.006137 2.39084 2.21133 6.19900 0.002458 0.001134 -0.006137 1.19758 14.45442 7.00827 0.001085 0.001148 0.000886 1.19758 1.60118 7.00827 0.001085 -0.001148 0.000886 8.27351 10.24061 7.71657 0.031120 0.007650 0.008775 8.27351 5.81499 7.71657 0.031120 -0.007650 0.008775 7.26103 9.68329 6.64114 0.014019 -0.003068 -0.003683 7.26103 6.37231 6.64114 0.014019 0.003068 -0.003683 0.80236 10.02201 3.85333 0.004070 -0.000515 0.005986 0.80236 6.03359 3.85333 0.004070 0.000515 0.005986 1.32034 11.14764 4.87041 0.003724 -0.000910 0.006609 1.32034 4.90796 4.87041 0.003724 0.000910 0.006609 5.47352 8.02780 9.65300 0.003087 0.000000 -0.021369 6.24084 8.02780 8.29360 -0.001601 0.000000 0.001316 6.16381 0.00000 6.41530 0.000533 0.000000 0.008884 0.88876 0.00000 9.82330 -0.013063 0.000000 -0.002143 5.73568 0.00000 7.91657 0.008904 0.000000 -0.003220 1.61933 0.00000 8.41398 0.019543 0.000000 0.008728 1.34591 2.59939 2.57741 -0.000913 -0.001491 -0.000946 1.34591 13.45621 2.57741 -0.000913 0.001491 -0.000946 0.31508 2.14682 1.49649 -0.001406 -0.003355 -0.004090 0.31508 13.90878 1.49649 -0.001406 0.003355 -0.004090 4.49979 13.41545 9.26542 0.005825 -0.008072 -0.002377 4.49979 2.64015 9.26542 0.005825 0.008072 -0.002377 6.00460 14.06132 9.24862 -0.006223 -0.007684 -0.004473 6.00460 1.99428 9.24862 -0.006223 0.007684 -0.004473 9.51413 10.70674 9.40621 -0.002002 -0.001561 0.001668 9.51413 5.34886 9.40621 -0.002002 0.001561 0.001668 1.26706 9.92608 8.97042 0.007763 0.002226 0.003097 1.26706 6.12952 8.97042 0.007763 -0.002226 0.003097 7.11095 2.17081 1.84102 -0.001969 -0.010975 -0.000134 7.11095 13.88479 1.84102 -0.001969 0.010975 -0.000134 6.72640 3.71263 1.51657 -0.009478 0.007400 -0.010961 6.72640 12.34297 1.51657 -0.009478 -0.007400 -0.010961 5.68866 0.00000 3.88538 -0.001022 0.000000 -0.006093 0.07425 0.00000 11.87545 0.017692 0.000000 -0.022988 4.36127 0.00000 4.73196 0.004946 0.000000 0.000718 1.63053 0.00000 12.07064 -0.012758 0.000000 0.011860 ----------------------------------------------------------------------------------- total drift: -0.005673 0.000000 -0.007460 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4780586162 eV energy without entropy= -680.4780586161 energy(sigma->0) = -680.47805862 d Force = 0.3422161E-03[ 0.289E-03, 0.396E-03] d Energy = 0.3479416E-03-0.573E-05 d Force = 0.3425033E+00[ 0.343E+00, 0.342E+00] d Ewald = 0.3425039E+00-0.532E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000348 1 .order -0.000342 -0.000396 -0.000289 (g-gl).g = 0.378E-02 g.g = 0.311E-02 gl.gl = 0.231E-02 g(Force) = 0.311E-02 g(Stress)= 0.000E+00 ortho = 0.763E-04 gamma = 1.63364 trial = 0.12223 opt step = 0.45063 (harmonic = 0.45063) maximal distance =0.00476486 next E = -680.478441 (d E = -0.00073) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.1469611E-03 (-0.4239594E-01) number of electron 559.9999997 magnetization augmentation part 34.9640696 magnetization free energy = -0.670949528222E+03 energy without entropy= -0.670949528222E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.7987095E-03 (-0.9117846E-03) number of electron 559.9999997 magnetization augmentation part 34.9641917 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9796 0.9796 free energy = -0.670950326931E+03 energy without entropy= -0.670950326931E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.4319300E-04 (-0.2496947E-04) number of electron 559.9999997 magnetization augmentation part 34.9640312 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4688 1.0152 1.9225 free energy = -0.670950283738E+03 energy without entropy= -0.670950283738E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.5992420E-05 (-0.1681476E-04) number of electron 559.9999997 magnetization augmentation part 34.9642594 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3335 2.2286 0.8859 0.8859 free energy = -0.670950277746E+03 energy without entropy= -0.670950277746E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2522720E-06 (-0.3022575E-05) number of electron 559.9999997 magnetization augmentation part 34.9642594 magnetization free energy = -0.670950277998E+03 energy without entropy= -0.670950277998E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0983 2 -39.8121 3 -39.5894 4 -39.5894 5 -39.9243 6 -40.5842 7 -40.4976 8 -40.4976 9 -44.2110 10 -44.2110 11 -42.4034 12 -42.4034 13 -42.3398 14 -42.3717 15 -42.3200 16 -42.3200 17 -99.0840 18 -99.0840 19 -98.7306 20 -98.7306 21 -97.1056 22 -97.1056 23 -97.2196 24 -97.2196 25 -98.1653 26 -98.3626 27 -98.1872 28 -98.1872 29 -98.0996 30 -97.5081 31 -98.1259 32 -98.1259 33 -78.2747 34 -78.2747 35 -78.5357 36 -78.5357 37 -78.5228 38 -78.5228 39 -78.6983 40 -78.6983 41 -78.2785 42 -78.2785 43 -78.4100 44 -78.4100 45 -78.9841 46 -78.9841 47 -78.2590 48 -78.2590 49 -79.3994 50 -80.3067 51 -80.3067 52 -78.9192 53 -78.9192 54 -79.0117 55 -79.0117 56 -79.9899 57 -79.9899 58 -77.0288 59 -77.0288 60 -76.8783 61 -76.8783 62 -76.8317 63 -76.8317 64 -76.9878 65 -76.9878 66 -77.2027 67 -77.2027 68 -76.9361 69 -76.9361 70 -76.1904 71 -76.1904 72 -76.2893 73 -76.2893 74 -78.5314 75 -78.6457 76 -77.9746 77 -80.2146 78 -80.2146 79 -78.1376 80 -78.1376 81 -78.5404 82 -78.5404 83 -80.3703 84 -80.3703 85 -79.5820 86 -77.9233 87 -43.4563 88 -43.2327 89 -43.3285 90 -43.3285 91 -43.5423 92 -43.5423 93 -42.7826 94 -42.7826 95 -42.4266 96 -42.4266 97 -42.4132 98 -42.4132 99 -42.8960 100 -42.8960 101 -43.6468 102 -43.6468 103 -42.6486 104 -42.6486 105 -42.3555 106 -42.4846 107 -42.3614 108 -40.8489 109 -42.5830 110 -42.2751 111 -43.2284 112 -43.2284 113 -43.4070 114 -43.4070 115 -41.7228 116 -41.7228 117 -41.4358 118 -41.4358 119 -42.1642 120 -42.1642 121 -41.3533 122 -41.3533 123 -43.6936 124 -43.6936 125 -43.7915 126 -43.7915 127 -42.9163 128 -41.7059 129 -43.4552 130 -42.0067 E-fermi : -2.6603 XC(G=0): -3.8667 alpha+bet : -3.0568 Fermi energy: -2.6603289397 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7987 2.00000 2 -33.2992 2.00000 3 -33.2197 2.00000 4 -33.2196 2.00000 5 -32.6403 2.00000 6 -32.5390 2.00000 7 -32.3319 2.00000 8 -32.3314 2.00000 9 -27.5183 2.00000 10 -27.5112 2.00000 11 -27.0991 2.00000 12 -27.0911 2.00000 13 -25.5783 2.00000 14 -25.5720 2.00000 15 -25.4482 2.00000 16 -25.4425 2.00000 17 -25.0073 2.00000 18 -25.0053 2.00000 19 -24.7996 2.00000 20 -24.7966 2.00000 21 -24.7627 2.00000 22 -24.7609 2.00000 23 -24.5128 2.00000 24 -24.5112 2.00000 25 -24.2555 2.00000 26 -24.1182 2.00000 27 -23.7457 2.00000 28 -23.7151 2.00000 29 -23.6900 2.00000 30 -23.6743 2.00000 31 -23.4073 2.00000 32 -23.3548 2.00000 33 -23.3435 2.00000 34 -23.3178 2.00000 35 -23.3120 2.00000 36 -23.2557 2.00000 37 -23.2077 2.00000 38 -23.1920 2.00000 39 -23.0994 2.00000 40 -23.0924 2.00000 41 -23.0199 2.00000 42 -22.9606 2.00000 43 -22.8994 2.00000 44 -22.8829 2.00000 45 -22.8368 2.00000 46 -22.7653 2.00000 47 -22.7603 2.00000 48 -22.7420 2.00000 49 -22.7349 2.00000 50 -22.3914 2.00000 51 -21.5040 2.00000 52 -21.4940 2.00000 53 -21.4180 2.00000 54 -21.4139 2.00000 55 -21.3718 2.00000 56 -21.3510 2.00000 57 -21.3247 2.00000 58 -21.3090 2.00000 59 -21.2626 2.00000 60 -21.2523 2.00000 61 -21.2397 2.00000 62 -21.2233 2.00000 63 -17.9916 2.00000 64 -17.8895 2.00000 65 -17.8206 2.00000 66 -17.7784 2.00000 67 -17.7621 2.00000 68 -17.6716 2.00000 69 -17.6547 2.00000 70 -17.3154 2.00000 71 -17.2392 2.00000 72 -17.1778 2.00000 73 -17.1457 2.00000 74 -16.8271 2.00000 75 -16.7816 2.00000 76 -16.7626 2.00000 77 -16.7363 2.00000 78 -16.7213 2.00000 79 -16.7125 2.00000 80 -16.6490 2.00000 81 -16.6473 2.00000 82 -16.5386 2.00000 83 -16.1672 2.00000 84 -16.1563 2.00000 85 -16.0730 2.00000 86 -16.0680 2.00000 87 -16.0390 2.00000 88 -16.0206 2.00000 89 -15.8936 2.00000 90 -15.8762 2.00000 91 -15.8544 2.00000 92 -15.8462 2.00000 93 -15.8353 2.00000 94 -15.8304 2.00000 95 -13.4809 2.00000 96 -13.3255 2.00000 97 -13.2088 2.00000 98 -13.1262 2.00000 99 -13.0000 2.00000 100 -12.8262 2.00000 101 -12.6579 2.00000 102 -12.5623 2.00000 103 -12.4131 2.00000 104 -12.3647 2.00000 105 -12.2429 2.00000 106 -12.2264 2.00000 107 -12.1894 2.00000 108 -12.0454 2.00000 109 -11.8410 2.00000 110 -11.8327 2.00000 111 -11.7365 2.00000 112 -11.6737 2.00000 113 -11.6619 2.00000 114 -11.6013 2.00000 115 -11.5421 2.00000 116 -11.3476 2.00000 117 -11.3171 2.00000 118 -11.1699 2.00000 119 -11.0974 2.00000 120 -11.0287 2.00000 121 -10.9642 2.00000 122 -10.9530 2.00000 123 -10.8914 2.00000 124 -10.8472 2.00000 125 -10.7601 2.00000 126 -10.7505 2.00000 127 -10.7004 2.00000 128 -10.6566 2.00000 129 -10.5947 2.00000 130 -10.5863 2.00000 131 -10.4979 2.00000 132 -10.4123 2.00000 133 -10.4001 2.00000 134 -10.2088 2.00000 135 -10.1653 2.00000 136 -10.0972 2.00000 137 -10.0820 2.00000 138 -10.0505 2.00000 139 -9.9591 2.00000 140 -9.9270 2.00000 141 -9.6971 2.00000 142 -9.6595 2.00000 143 -9.5450 2.00000 144 -9.4220 2.00000 145 -9.3713 2.00000 146 -9.3692 2.00000 147 -9.3505 2.00000 148 -9.2759 2.00000 149 -9.2444 2.00000 150 -8.9890 2.00000 151 -8.9667 2.00000 152 -8.9068 2.00000 153 -8.8920 2.00000 154 -8.7088 2.00000 155 -8.3984 2.00000 156 -8.3555 2.00000 157 -8.3447 2.00000 158 -8.3152 2.00000 159 -8.2192 2.00000 160 -8.1658 2.00000 161 -8.0511 2.00000 162 -8.0051 2.00000 163 -7.9667 2.00000 164 -7.9016 2.00000 165 -7.8945 2.00000 166 -7.8421 2.00000 167 -7.8087 2.00000 168 -7.7748 2.00000 169 -7.7443 2.00000 170 -7.6660 2.00000 171 -7.6651 2.00000 172 -7.5875 2.00000 173 -7.5102 2.00000 174 -7.4556 2.00000 175 -7.4481 2.00000 176 -7.3356 2.00000 177 -7.3259 2.00000 178 -7.2882 2.00000 179 -7.2823 2.00000 180 -7.2446 2.00000 181 -7.2281 2.00000 182 -7.2005 2.00000 183 -7.1804 2.00000 184 -7.1067 2.00000 185 -7.0697 2.00000 186 -7.0661 2.00000 187 -7.0035 2.00000 188 -6.9842 2.00000 189 -6.9296 2.00000 190 -6.9068 2.00000 191 -6.9014 2.00000 192 -6.8352 2.00000 193 -6.7603 2.00000 194 -6.7042 2.00000 195 -6.7017 2.00000 196 -6.6468 2.00000 197 -6.6103 2.00000 198 -6.5361 2.00000 199 -6.4490 2.00000 200 -6.4348 2.00000 201 -6.4160 2.00000 202 -6.3373 2.00000 203 -6.2387 2.00000 204 -6.2205 2.00000 205 -6.1978 2.00000 206 -6.1243 2.00000 207 -6.1155 2.00000 208 -6.0867 2.00000 209 -6.0755 2.00000 210 -6.0632 2.00000 211 -6.0497 2.00000 212 -6.0235 2.00000 213 -6.0171 2.00000 214 -6.0081 2.00000 215 -6.0050 2.00000 216 -5.9741 2.00000 217 -5.9469 2.00000 218 -5.9354 2.00000 219 -5.9128 2.00000 220 -5.8839 2.00000 221 -5.8796 2.00000 222 -5.8788 2.00000 223 -5.8210 2.00000 224 -5.8089 2.00000 225 -5.7797 2.00000 226 -5.7789 2.00000 227 -5.7570 2.00000 228 -5.7323 2.00000 229 -5.6970 2.00000 230 -5.6838 2.00000 231 -5.6546 2.00000 232 -5.6362 2.00000 233 -5.6272 2.00000 234 -5.5396 2.00000 235 -5.5183 2.00000 236 -5.4681 2.00000 237 -5.4132 2.00000 238 -5.3197 2.00000 239 -5.2900 2.00000 240 -5.2588 2.00000 241 -5.2150 2.00000 242 -5.1882 2.00000 243 -5.1615 2.00000 244 -5.1461 2.00000 245 -5.1379 2.00000 246 -5.1022 2.00000 247 -5.0892 2.00000 248 -5.0816 2.00000 249 -5.0621 2.00000 250 -5.0413 2.00000 251 -5.0186 2.00000 252 -5.0157 2.00000 253 -4.9941 2.00000 254 -4.9868 2.00000 255 -4.9673 2.00000 256 -4.9231 2.00000 257 -4.8765 2.00000 258 -4.8231 2.00000 259 -4.8076 2.00000 260 -4.7873 2.00000 261 -4.7836 2.00000 262 -4.7375 2.00000 263 -4.7288 2.00000 264 -4.7031 2.00000 265 -4.6775 2.00000 266 -4.5736 2.00000 267 -4.4565 2.00000 268 -4.3274 2.00000 269 -3.9045 2.00000 270 -3.7335 2.00000 271 -3.6025 2.00000 272 -3.4637 2.00000 273 -3.1488 2.00000 274 -3.0950 2.00000 275 -3.0920 2.00000 276 -3.0637 2.00000 277 -3.0279 2.00000 278 -2.9461 2.00000 279 -2.9202 2.00000 280 -2.9012 2.00000 281 -0.5639 0.00000 282 0.2181 0.00000 283 0.2549 0.00000 284 0.6951 0.00000 285 1.1218 0.00000 286 1.1767 0.00000 287 1.1980 0.00000 288 1.3627 0.00000 289 1.4607 0.00000 290 1.5476 0.00000 291 1.7295 0.00000 292 1.7587 0.00000 293 1.8140 0.00000 294 1.8545 0.00000 295 1.9804 0.00000 296 2.0479 0.00000 297 2.0874 0.00000 298 2.1823 0.00000 299 2.2375 0.00000 300 2.2593 0.00000 301 2.3518 0.00000 302 2.3833 0.00000 303 2.4390 0.00000 304 2.4759 0.00000 305 2.5811 0.00000 306 2.6359 0.00000 307 2.6995 0.00000 308 2.7799 0.00000 309 2.7944 0.00000 310 2.8039 0.00000 311 2.8546 0.00000 312 2.8779 0.00000 313 2.9133 0.00000 314 2.9656 0.00000 315 3.0540 0.00000 316 3.0667 0.00000 317 3.1397 0.00000 318 3.1694 0.00000 319 3.1861 0.00000 320 3.2001 0.00000 321 3.2881 0.00000 322 3.2934 0.00000 323 3.3413 0.00000 324 3.3836 0.00000 325 3.4248 0.00000 326 3.4338 0.00000 327 3.5029 0.00000 328 3.5143 0.00000 329 3.5534 0.00000 330 3.5583 0.00000 331 3.6202 0.00000 332 3.6729 0.00000 333 3.6732 0.00000 334 3.7241 0.00000 335 3.7295 0.00000 336 3.7668 0.00000 337 3.7986 0.00000 338 3.8334 0.00000 339 3.8752 0.00000 340 3.8934 0.00000 341 3.9414 0.00000 342 3.9431 0.00000 343 3.9885 0.00000 344 4.0178 0.00000 345 4.0281 0.00000 346 4.0527 0.00000 347 4.0566 0.00000 348 4.0890 0.00000 349 4.1281 0.00000 350 4.1419 0.00000 351 4.1780 0.00000 352 4.1788 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7987 2.00000 2 -33.2992 2.00000 3 -33.2197 2.00000 4 -33.2196 2.00000 5 -32.6403 2.00000 6 -32.5390 2.00000 7 -32.3319 2.00000 8 -32.3314 2.00000 9 -27.5182 2.00000 10 -27.5111 2.00000 11 -27.0993 2.00000 12 -27.0912 2.00000 13 -25.5776 2.00000 14 -25.5713 2.00000 15 -25.4488 2.00000 16 -25.4432 2.00000 17 -25.0074 2.00000 18 -25.0054 2.00000 19 -24.7996 2.00000 20 -24.7966 2.00000 21 -24.7628 2.00000 22 -24.7610 2.00000 23 -24.5125 2.00000 24 -24.5108 2.00000 25 -24.2555 2.00000 26 -24.1183 2.00000 27 -23.7450 2.00000 28 -23.7145 2.00000 29 -23.6924 2.00000 30 -23.6762 2.00000 31 -23.4067 2.00000 32 -23.3538 2.00000 33 -23.3410 2.00000 34 -23.3186 2.00000 35 -23.3112 2.00000 36 -23.2552 2.00000 37 -23.2078 2.00000 38 -23.1922 2.00000 39 -23.0971 2.00000 40 -23.0912 2.00000 41 -23.0199 2.00000 42 -22.9617 2.00000 43 -22.9018 2.00000 44 -22.8845 2.00000 45 -22.8367 2.00000 46 -22.7648 2.00000 47 -22.7595 2.00000 48 -22.7430 2.00000 49 -22.7358 2.00000 50 -22.3913 2.00000 51 -21.5014 2.00000 52 -21.4916 2.00000 53 -21.4088 2.00000 54 -21.4073 2.00000 55 -21.3722 2.00000 56 -21.3487 2.00000 57 -21.3346 2.00000 58 -21.3185 2.00000 59 -21.2641 2.00000 60 -21.2543 2.00000 61 -21.2397 2.00000 62 -21.2234 2.00000 63 -17.9949 2.00000 64 -17.8895 2.00000 65 -17.8207 2.00000 66 -17.7720 2.00000 67 -17.7625 2.00000 68 -17.6820 2.00000 69 -17.6613 2.00000 70 -17.3150 2.00000 71 -17.2389 2.00000 72 -17.1478 2.00000 73 -17.1429 2.00000 74 -16.8271 2.00000 75 -16.7813 2.00000 76 -16.7626 2.00000 77 -16.7356 2.00000 78 -16.7215 2.00000 79 -16.7141 2.00000 80 -16.6479 2.00000 81 -16.6467 2.00000 82 -16.5591 2.00000 83 -16.1662 2.00000 84 -16.1569 2.00000 85 -16.0732 2.00000 86 -16.0695 2.00000 87 -16.0396 2.00000 88 -16.0205 2.00000 89 -15.8929 2.00000 90 -15.8765 2.00000 91 -15.8543 2.00000 92 -15.8443 2.00000 93 -15.8361 2.00000 94 -15.8304 2.00000 95 -13.4326 2.00000 96 -13.2763 2.00000 97 -13.1993 2.00000 98 -13.1289 2.00000 99 -13.0609 2.00000 100 -12.9074 2.00000 101 -12.6544 2.00000 102 -12.5618 2.00000 103 -12.4098 2.00000 104 -12.3623 2.00000 105 -12.2444 2.00000 106 -12.2263 2.00000 107 -12.1902 2.00000 108 -12.0430 2.00000 109 -11.8698 2.00000 110 -11.8625 2.00000 111 -11.7529 2.00000 112 -11.6622 2.00000 113 -11.6260 2.00000 114 -11.5298 2.00000 115 -11.5263 2.00000 116 -11.3399 2.00000 117 -11.3243 2.00000 118 -11.1964 2.00000 119 -11.1082 2.00000 120 -11.0688 2.00000 121 -10.9354 2.00000 122 -10.9024 2.00000 123 -10.8973 2.00000 124 -10.8492 2.00000 125 -10.7970 2.00000 126 -10.7941 2.00000 127 -10.7400 2.00000 128 -10.6599 2.00000 129 -10.5822 2.00000 130 -10.5717 2.00000 131 -10.4460 2.00000 132 -10.4178 2.00000 133 -10.3788 2.00000 134 -10.1706 2.00000 135 -10.1603 2.00000 136 -10.0931 2.00000 137 -10.0881 2.00000 138 -10.0530 2.00000 139 -9.9720 2.00000 140 -9.9224 2.00000 141 -9.7165 2.00000 142 -9.6823 2.00000 143 -9.5551 2.00000 144 -9.4254 2.00000 145 -9.4076 2.00000 146 -9.3555 2.00000 147 -9.3179 2.00000 148 -9.2734 2.00000 149 -9.1345 2.00000 150 -9.0381 2.00000 151 -8.9762 2.00000 152 -8.9482 2.00000 153 -8.8863 2.00000 154 -8.6841 2.00000 155 -8.4457 2.00000 156 -8.4036 2.00000 157 -8.3678 2.00000 158 -8.2919 2.00000 159 -8.2128 2.00000 160 -8.1624 2.00000 161 -7.9899 2.00000 162 -7.9852 2.00000 163 -7.9601 2.00000 164 -7.9557 2.00000 165 -7.9185 2.00000 166 -7.8446 2.00000 167 -7.7748 2.00000 168 -7.7673 2.00000 169 -7.7366 2.00000 170 -7.6475 2.00000 171 -7.6393 2.00000 172 -7.5757 2.00000 173 -7.4969 2.00000 174 -7.4903 2.00000 175 -7.4741 2.00000 176 -7.4109 2.00000 177 -7.3921 2.00000 178 -7.2871 2.00000 179 -7.2389 2.00000 180 -7.2167 2.00000 181 -7.1766 2.00000 182 -7.1580 2.00000 183 -7.1238 2.00000 184 -7.0823 2.00000 185 -7.0588 2.00000 186 -7.0482 2.00000 187 -7.0244 2.00000 188 -6.9409 2.00000 189 -6.9380 2.00000 190 -6.8898 2.00000 191 -6.8878 2.00000 192 -6.8205 2.00000 193 -6.8195 2.00000 194 -6.7186 2.00000 195 -6.7182 2.00000 196 -6.6923 2.00000 197 -6.6664 2.00000 198 -6.5343 2.00000 199 -6.4474 2.00000 200 -6.4058 2.00000 201 -6.3521 2.00000 202 -6.3069 2.00000 203 -6.2733 2.00000 204 -6.2210 2.00000 205 -6.1892 2.00000 206 -6.1441 2.00000 207 -6.1100 2.00000 208 -6.0809 2.00000 209 -6.0510 2.00000 210 -6.0463 2.00000 211 -6.0292 2.00000 212 -6.0263 2.00000 213 -6.0202 2.00000 214 -6.0013 2.00000 215 -5.9925 2.00000 216 -5.9881 2.00000 217 -5.9728 2.00000 218 -5.9558 2.00000 219 -5.9267 2.00000 220 -5.9115 2.00000 221 -5.8667 2.00000 222 -5.8657 2.00000 223 -5.8509 2.00000 224 -5.8082 2.00000 225 -5.7922 2.00000 226 -5.7737 2.00000 227 -5.7627 2.00000 228 -5.7497 2.00000 229 -5.7113 2.00000 230 -5.6890 2.00000 231 -5.6774 2.00000 232 -5.6272 2.00000 233 -5.6089 2.00000 234 -5.5028 2.00000 235 -5.4900 2.00000 236 -5.4640 2.00000 237 -5.3997 2.00000 238 -5.3391 2.00000 239 -5.2833 2.00000 240 -5.2735 2.00000 241 -5.1949 2.00000 242 -5.1875 2.00000 243 -5.1724 2.00000 244 -5.1613 2.00000 245 -5.1563 2.00000 246 -5.1179 2.00000 247 -5.1138 2.00000 248 -5.1002 2.00000 249 -5.0795 2.00000 250 -5.0507 2.00000 251 -5.0442 2.00000 252 -5.0159 2.00000 253 -5.0131 2.00000 254 -4.9612 2.00000 255 -4.9188 2.00000 256 -4.9109 2.00000 257 -4.8826 2.00000 258 -4.8728 2.00000 259 -4.8178 2.00000 260 -4.7989 2.00000 261 -4.7767 2.00000 262 -4.7447 2.00000 263 -4.7307 2.00000 264 -4.7051 2.00000 265 -4.6860 2.00000 266 -4.5705 2.00000 267 -4.4554 2.00000 268 -4.3299 2.00000 269 -3.8566 2.00000 270 -3.6930 2.00000 271 -3.6432 2.00000 272 -3.5043 2.00000 273 -3.1515 2.00000 274 -3.0964 2.00000 275 -3.0913 2.00000 276 -3.0691 2.00000 277 -3.0080 2.00000 278 -2.9354 2.00000 279 -2.9345 2.00000 280 -2.9121 2.00000 281 -0.0727 0.00000 282 -0.0407 0.00000 283 0.5437 0.00000 284 0.7159 0.00000 285 0.7490 0.00000 286 0.9015 0.00000 287 0.9259 0.00000 288 1.2244 0.00000 289 1.6102 0.00000 290 1.7071 0.00000 291 1.7247 0.00000 292 1.7708 0.00000 293 1.8657 0.00000 294 1.8904 0.00000 295 1.9789 0.00000 296 2.0792 0.00000 297 2.1200 0.00000 298 2.1462 0.00000 299 2.2268 0.00000 300 2.3500 0.00000 301 2.3738 0.00000 302 2.4234 0.00000 303 2.5127 0.00000 304 2.5571 0.00000 305 2.5902 0.00000 306 2.6387 0.00000 307 2.6914 0.00000 308 2.6934 0.00000 309 2.7746 0.00000 310 2.8000 0.00000 311 2.8321 0.00000 312 2.8974 0.00000 313 2.9194 0.00000 314 3.0080 0.00000 315 3.0297 0.00000 316 3.0965 0.00000 317 3.1734 0.00000 318 3.1745 0.00000 319 3.2195 0.00000 320 3.2338 0.00000 321 3.2384 0.00000 322 3.2639 0.00000 323 3.2780 0.00000 324 3.3644 0.00000 325 3.4018 0.00000 326 3.4269 0.00000 327 3.4627 0.00000 328 3.4794 0.00000 329 3.5340 0.00000 330 3.5930 0.00000 331 3.6088 0.00000 332 3.6524 0.00000 333 3.6717 0.00000 334 3.7354 0.00000 335 3.7615 0.00000 336 3.7628 0.00000 337 3.7756 0.00000 338 3.8063 0.00000 339 3.8115 0.00000 340 3.8219 0.00000 341 3.8711 0.00000 342 3.9118 0.00000 343 3.9139 0.00000 344 3.9328 0.00000 345 3.9751 0.00000 346 4.0601 0.00000 347 4.0606 0.00000 348 4.1000 0.00000 349 4.1152 0.00000 350 4.1229 0.00000 351 4.1646 0.00000 352 4.1705 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.522 -1.095 -0.000 0.001 -0.001 -0.000 0.001 -0.001 -1.095 -1.336 -0.000 0.003 -0.001 -0.000 0.003 -0.001 -0.000 -0.000 -18.262 -0.000 0.000 -17.962 -0.000 0.000 0.001 0.003 -0.000 -18.267 0.007 -0.000 -17.968 0.007 -0.001 -0.001 0.000 0.007 -18.259 0.000 0.007 -17.960 -0.000 -0.000 -17.962 -0.000 0.000 -17.661 -0.000 0.000 0.001 0.003 -0.000 -17.968 0.007 -0.000 -17.666 0.007 -0.001 -0.001 0.000 0.007 -17.960 0.000 0.007 -17.658 0.000 0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 0.002 -0.000 -0.000 0.002 -0.000 -0.000 -0.003 -0.001 0.000 0.003 0.001 0.000 0.003 0.001 0.006 0.001 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.048 -0.021 0.000 -0.048 0.021 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.195 0.000 -0.223 0.087 0.000 0.190 -0.073 0.000 0.000 -0.008 0.008 0.001 0.000 0.000 3.143 0.000 0.000 -1.131 0.000 0.000 0.056 -0.039 0.000 0.000 0.000 0.048 -0.223 0.000 2.600 0.367 0.000 -0.654 -0.295 0.000 0.000 -0.038 0.005 0.008 -0.021 0.087 0.000 0.367 3.169 0.000 -0.295 -1.137 0.000 0.000 -0.015 -0.026 -0.026 0.000 0.000 -1.131 0.000 0.000 1.130 0.000 0.000 -0.049 0.032 0.000 0.000 0.000 -0.048 0.190 0.000 -0.654 -0.295 0.000 0.716 0.226 0.000 0.000 0.029 -0.003 -0.007 0.021 -0.073 0.000 -0.295 -1.137 0.000 0.226 1.115 0.000 0.000 0.012 0.020 0.025 0.000 0.000 0.056 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.039 0.000 0.000 0.032 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.008 0.000 -0.038 -0.015 0.000 0.029 0.012 0.000 0.000 0.005 -0.001 -0.001 -0.004 0.008 0.000 0.005 -0.026 0.000 -0.003 0.020 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.008 -0.026 0.000 -0.007 0.025 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130527 Edisp (eV): -9.52821 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127405.28601126710.94849************ 0.00000 -0.00000 710.81171 Hartree136412.56779136405.53992************ -0.00000 -0.00000 440.32871 E(xc) -2505.61194 -2509.45610 -2506.60953 -0.00000 0.00000 2.13909 Local ************************254692.13609 0.00000 0.00000 -1101.38670 n-local -683.20652 -692.01628 -680.71855 0.00000 -0.00000 -2.78966 augment 154.46603 170.08576 155.97412 -0.00000 0.00000 -2.64624 Kinetic 10155.90046 10374.84972 10178.36151 0.00000 -0.00000 -46.91527 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.71006 -11.20841 -8.36061 -0.00000 -0.00000 0.41610 ------------------------------------------------------------------------------------- Total -5.13441 -5.77359 -3.72573 0.00000 0.00000 -0.04225 in kB -2.13442 -2.40014 -1.54882 0.00000 0.00000 -0.01757 external pressure = -2.03 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.602E+02 0.787E-11 0.133E+04 0.596E+02 0.323E-12 -.133E+04 0.580E+00 0.000E+00 -.136E+01 0.286E-02 -.681E-13 -.708E-02 -.509E+02 -.194E-11 0.873E+03 0.504E+02 0.689E-12 -.870E+03 0.526E+00 0.000E+00 -.317E+01 0.650E-03 0.358E-12 -.617E-02 0.862E+02 -.654E+02 0.668E+03 -.864E+02 0.649E+02 -.666E+03 0.132E+00 0.409E+00 -.241E+01 -.242E-03 -.186E-02 -.136E-02 0.862E+02 0.654E+02 0.668E+03 -.864E+02 -.649E+02 -.666E+03 0.132E+00 -.409E+00 -.241E+01 -.242E-03 0.186E-02 -.136E-02 -.828E+02 0.970E-12 0.773E+03 0.825E+02 -.911E-12 -.773E+03 0.329E+00 0.000E+00 -.604E+00 -.442E-03 0.798E-12 -.370E-02 -.605E+02 0.147E-11 0.135E+04 0.592E+02 -.275E-12 -.134E+04 0.131E+01 0.000E+00 -.255E+01 -.919E-03 0.446E-12 -.286E-02 -.612E+01 -.444E+02 0.135E+04 0.726E+01 0.449E+02 -.135E+04 -.104E+01 -.439E+00 -.306E+01 0.119E-03 0.241E-02 -.350E-02 -.612E+01 0.444E+02 0.135E+04 0.726E+01 -.449E+02 -.135E+04 -.104E+01 0.439E+00 -.306E+01 0.119E-03 -.241E-02 -.350E-02 -.470E+01 0.213E+02 0.230E+03 0.442E+01 -.206E+02 -.229E+03 0.297E+00 -.654E+00 -.109E+01 0.797E-04 -.595E-03 -.765E-03 -.470E+01 -.213E+02 0.230E+03 0.442E+01 0.206E+02 -.229E+03 0.297E+00 0.654E+00 -.109E+01 0.797E-04 0.595E-03 -.765E-03 -.139E+02 0.639E+01 -.130E+03 0.139E+02 -.579E+01 0.132E+03 0.643E-01 -.597E+00 -.191E+01 0.207E-03 -.887E-03 0.961E-03 -.139E+02 -.639E+01 -.130E+03 0.139E+02 0.579E+01 0.132E+03 0.643E-01 0.597E+00 -.191E+01 0.207E-03 0.887E-03 0.961E-03 0.113E+02 0.313E-12 -.152E+03 -.116E+02 0.355E-11 0.153E+03 0.298E+00 0.000E+00 -.155E+01 0.681E-03 0.583E-12 0.606E-03 0.529E+01 0.135E-13 -.136E+03 -.494E+01 0.294E-12 0.137E+03 -.351E+00 0.000E+00 -.122E+01 -.757E-03 -.622E-12 0.116E-02 -.710E+00 0.195E+02 -.151E+03 0.440E+00 -.194E+02 0.153E+03 0.263E+00 -.121E+00 -.189E+01 -.299E-03 -.999E-03 0.111E-02 -.710E+00 -.195E+02 -.151E+03 0.440E+00 0.194E+02 0.153E+03 0.263E+00 0.121E+00 -.189E+01 -.299E-03 0.999E-03 0.111E-02 0.620E+01 0.268E+02 0.790E+02 -.644E+01 -.289E+02 -.749E+02 0.234E+00 0.207E+01 -.416E+01 0.197E-02 -.213E-03 -.157E-02 0.620E+01 -.268E+02 0.790E+02 -.644E+01 0.289E+02 -.749E+02 0.234E+00 -.207E+01 -.416E+01 0.197E-02 0.213E-03 -.157E-02 -.352E+01 0.131E+02 0.109E+03 0.481E+01 -.137E+02 -.108E+03 -.127E+01 0.657E+00 -.538E+00 -.471E-03 -.193E-02 -.236E-02 -.352E+01 -.131E+02 0.109E+03 0.481E+01 0.137E+02 -.108E+03 -.127E+01 -.657E+00 -.538E+00 -.471E-03 0.193E-02 -.236E-02 0.224E+02 0.433E+02 -.860E+03 -.208E+02 -.438E+02 0.867E+03 -.166E+01 0.527E+00 -.681E+01 0.100E-02 -.106E-02 0.399E-02 0.224E+02 -.433E+02 -.860E+03 -.208E+02 0.438E+02 0.867E+03 -.166E+01 -.527E+00 -.681E+01 0.100E-02 0.106E-02 0.399E-02 -.822E+01 0.158E+02 -.845E+03 0.900E+01 -.145E+02 0.853E+03 -.824E+00 -.134E+01 -.775E+01 -.313E-03 -.263E-02 0.374E-02 -.822E+01 -.158E+02 -.845E+03 0.900E+01 0.145E+02 0.853E+03 -.824E+00 0.134E+01 -.775E+01 -.313E-03 0.263E-02 0.374E-02 0.117E+02 0.734E-12 0.866E+03 -.116E+02 0.326E-12 -.866E+03 -.165E+00 0.000E+00 0.119E+00 -.124E-02 -.410E-13 -.466E-02 -.638E+02 -.537E-11 0.287E+03 0.639E+02 -.529E-13 -.287E+03 -.132E+00 0.000E+00 -.782E+00 0.371E-02 -.263E-12 -.126E-02 -.487E+02 -.546E+02 0.622E+03 0.491E+02 0.548E+02 -.621E+03 -.334E+00 -.234E+00 -.691E+00 -.108E-02 -.364E-03 -.719E-03 -.487E+02 0.546E+02 0.622E+03 0.491E+02 -.548E+02 -.621E+03 -.334E+00 0.234E+00 -.691E+00 -.108E-02 0.364E-03 -.719E-03 0.130E+02 0.269E-12 0.100E+04 -.124E+02 -.267E-12 -.100E+04 -.623E+00 0.000E+00 0.579E+00 -.163E-02 -.973E-12 0.854E-03 0.281E+02 -.412E-11 0.110E+04 -.286E+02 -.179E-12 -.110E+04 0.551E+00 0.000E+00 0.613E+00 -.157E-02 -.333E-12 -.181E-02 0.483E+02 -.328E+02 0.110E+04 -.488E+02 0.332E+02 -.110E+04 0.527E+00 -.410E+00 0.103E+01 0.223E-03 0.864E-03 -.639E-03 0.483E+02 0.328E+02 0.110E+04 -.488E+02 -.332E+02 -.110E+04 0.527E+00 0.410E+00 0.103E+01 0.223E-03 -.864E-03 -.639E-03 -.145E+03 -.136E+03 -.143E+03 0.171E+03 0.164E+03 0.161E+03 -.262E+02 -.283E+02 -.184E+02 -.146E-02 -.574E-02 -.184E-03 -.145E+03 0.136E+03 -.143E+03 0.171E+03 -.164E+03 0.161E+03 -.262E+02 0.283E+02 -.184E+02 -.146E-02 0.574E-02 -.184E-03 -.128E+03 0.246E+03 -.303E+02 0.155E+03 -.282E+03 0.362E+02 -.272E+02 0.358E+02 -.586E+01 -.110E-02 0.121E-03 0.816E-03 -.128E+03 -.246E+03 -.303E+02 0.155E+03 0.282E+03 0.362E+02 -.272E+02 -.358E+02 -.586E+01 -.110E-02 -.121E-03 0.816E-03 0.234E+03 0.654E+02 -.131E+03 -.277E+03 -.723E+02 0.147E+03 0.424E+02 0.682E+01 -.161E+02 0.592E-02 -.220E-02 -.166E-03 0.234E+03 -.654E+02 -.131E+03 -.277E+03 0.723E+02 0.147E+03 0.424E+02 -.682E+01 -.161E+02 0.592E-02 0.220E-02 -.166E-03 -.878E+02 -.200E+03 -.852E+02 0.102E+03 0.238E+03 0.968E+02 -.139E+02 -.381E+02 -.117E+02 0.710E-03 -.953E-03 0.103E-02 -.878E+02 0.200E+03 -.852E+02 0.102E+03 -.238E+03 0.968E+02 -.139E+02 0.381E+02 -.117E+02 0.710E-03 0.953E-03 0.103E-02 -.554E+02 0.216E+03 -.588E+02 0.623E+02 -.256E+03 0.701E+02 -.686E+01 0.402E+02 -.113E+02 -.376E-02 0.141E-02 0.196E-03 -.554E+02 -.216E+03 -.588E+02 0.623E+02 0.256E+03 0.701E+02 -.686E+01 -.402E+02 -.113E+02 -.376E-02 -.141E-02 0.196E-03 0.200E+03 -.386E+02 0.116E+02 -.237E+03 0.511E+02 -.446E+01 0.372E+02 -.125E+02 -.712E+01 0.372E-02 -.206E-02 -.145E-02 0.200E+03 0.386E+02 0.116E+02 -.237E+03 -.511E+02 -.446E+01 0.372E+02 0.125E+02 -.712E+01 0.372E-02 0.206E-02 -.145E-02 0.167E+02 -.185E+02 0.610E+03 -.220E+02 0.289E+02 -.643E+03 0.527E+01 -.104E+02 0.329E+02 0.132E-02 -.204E-02 -.322E-02 0.167E+02 0.185E+02 0.610E+03 -.220E+02 -.289E+02 -.643E+03 0.527E+01 0.104E+02 0.329E+02 0.132E-02 0.204E-02 -.322E-02 -.692E+02 0.176E+02 0.654E+03 0.771E+02 -.165E+02 -.695E+03 -.793E+01 -.112E+01 0.413E+02 -.186E-02 -.354E-03 -.928E-03 -.692E+02 -.176E+02 0.654E+03 0.771E+02 0.165E+02 -.695E+03 -.793E+01 0.112E+01 0.413E+02 -.186E-02 0.354E-03 -.928E-03 0.129E+03 0.220E-12 -.169E+03 -.922E+02 0.849E-12 0.185E+03 -.365E+02 0.000E+00 -.155E+02 -.579E-02 -.157E-11 0.675E-02 -.373E+02 0.436E+02 0.629E+03 0.598E+02 -.264E+02 -.635E+03 -.225E+02 -.172E+02 0.599E+01 -.473E-03 -.234E-02 -.463E-02 -.373E+02 -.436E+02 0.629E+03 0.598E+02 0.264E+02 -.635E+03 -.225E+02 0.172E+02 0.599E+01 -.473E-03 0.234E-02 -.463E-02 -.188E+03 -.112E+03 -.223E+03 0.211E+03 0.110E+03 0.260E+03 -.225E+02 0.241E+01 -.366E+02 -.141E-02 -.449E-03 0.172E-02 -.188E+03 0.112E+03 -.223E+03 0.211E+03 -.110E+03 0.260E+03 -.225E+02 -.241E+01 -.366E+02 -.141E-02 0.449E-03 0.172E-02 -.189E+02 0.156E+03 -.307E+03 -.101E+02 -.149E+03 0.332E+03 0.289E+02 -.738E+01 -.251E+02 0.789E-02 -.244E-02 0.454E-02 -.189E+02 -.156E+03 -.307E+03 -.101E+02 0.149E+03 0.332E+03 0.289E+02 0.738E+01 -.251E+02 0.789E-02 0.244E-02 0.454E-02 0.490E+02 0.677E+02 0.539E+03 -.591E+02 -.428E+02 -.555E+03 0.101E+02 -.248E+02 0.159E+02 -.681E-03 -.217E-02 -.629E-03 0.490E+02 -.677E+02 0.539E+03 -.591E+02 0.428E+02 -.555E+03 0.101E+02 0.248E+02 0.159E+02 -.681E-03 0.217E-02 -.629E-03 0.722E+02 -.249E+03 -.643E+03 -.822E+02 0.284E+03 0.631E+03 0.101E+02 -.344E+02 0.120E+02 -.140E-03 -.104E-02 0.153E-02 0.722E+02 0.249E+03 -.643E+03 -.822E+02 -.284E+03 0.631E+03 0.101E+02 0.344E+02 0.120E+02 -.140E-03 0.104E-02 0.153E-02 0.133E+03 0.288E+03 -.749E+03 -.149E+03 -.321E+03 0.743E+03 0.161E+02 0.336E+02 0.626E+01 0.179E-02 -.364E-02 0.627E-03 0.133E+03 -.288E+03 -.749E+03 -.149E+03 0.321E+03 0.743E+03 0.161E+02 -.336E+02 0.626E+01 0.179E-02 0.364E-02 0.627E-03 -.263E+03 0.220E+02 -.654E+03 0.299E+03 -.170E+02 0.641E+03 -.362E+02 -.500E+01 0.134E+02 0.849E-04 -.289E-02 0.255E-02 -.263E+03 -.220E+02 -.654E+03 0.299E+03 0.170E+02 0.641E+03 -.362E+02 0.500E+01 0.134E+02 0.849E-04 0.289E-02 0.255E-02 0.186E+03 -.196E+03 -.721E+03 -.207E+03 0.224E+03 0.712E+03 0.209E+02 -.277E+02 0.843E+01 0.596E-03 0.120E-02 -.424E-03 0.186E+03 0.196E+03 -.721E+03 -.207E+03 -.224E+03 0.712E+03 0.209E+02 0.277E+02 0.843E+01 0.596E-03 -.120E-02 -.424E-03 0.131E+03 0.221E+03 -.659E+03 -.148E+03 -.248E+03 0.649E+03 0.168E+02 0.265E+02 0.110E+02 -.128E-02 -.170E-02 0.391E-02 0.131E+03 -.221E+03 -.659E+03 -.148E+03 0.248E+03 0.649E+03 0.168E+02 -.265E+02 0.110E+02 -.128E-02 0.170E-02 0.391E-02 -.280E+03 0.560E+02 -.750E+03 0.320E+03 -.635E+02 0.745E+03 -.401E+02 0.746E+01 0.484E+01 -.305E-03 -.307E-02 0.393E-02 -.280E+03 -.560E+02 -.750E+03 0.320E+03 0.635E+02 0.745E+03 -.401E+02 -.746E+01 0.484E+01 -.305E-03 0.307E-02 0.393E-02 0.120E+01 0.489E+02 -.125E+04 0.328E+01 -.476E+02 0.131E+04 -.449E+01 -.124E+01 -.531E+02 0.259E-02 -.112E-02 0.812E-02 0.120E+01 -.489E+02 -.125E+04 0.328E+01 0.476E+02 0.131E+04 -.449E+01 0.124E+01 -.531E+02 0.259E-02 0.112E-02 0.812E-02 0.345E+02 0.193E+02 -.125E+04 -.422E+02 -.199E+02 0.130E+04 0.764E+01 0.657E+00 -.536E+02 -.158E-02 -.368E-02 0.549E-03 0.345E+02 -.193E+02 -.125E+04 -.422E+02 0.199E+02 0.130E+04 0.764E+01 -.657E+00 -.536E+02 -.158E-02 0.368E-02 0.549E-03 -.127E+03 0.301E-11 -.589E+03 0.956E+02 0.111E-11 0.571E+03 0.313E+02 0.000E+00 0.181E+02 0.153E-02 -.298E-11 -.251E-02 0.138E+03 -.202E-11 -.259E+03 -.103E+03 -.757E-12 0.268E+03 -.356E+02 0.000E+00 -.852E+01 0.201E-02 0.180E-11 -.638E-04 -.146E+03 0.588E-12 -.571E+03 0.116E+03 -.110E-11 0.560E+03 0.305E+02 0.000E+00 0.107E+02 -.150E-02 0.154E-11 0.595E-03 -.141E+01 -.647E+02 0.901E+03 -.673E+01 0.971E+02 -.907E+03 0.815E+01 -.324E+02 0.576E+01 -.174E-02 0.871E-03 -.265E-02 -.141E+01 0.647E+02 0.901E+03 -.673E+01 -.971E+02 -.907E+03 0.815E+01 0.324E+02 0.576E+01 -.174E-02 -.871E-03 -.265E-02 0.123E+03 -.128E+03 -.568E+03 -.122E+03 0.127E+03 0.530E+03 -.110E+01 0.114E+01 0.383E+02 -.166E-02 -.365E-02 -.382E-03 0.123E+03 0.128E+03 -.568E+03 -.122E+03 -.127E+03 0.530E+03 -.110E+01 -.114E+01 0.383E+02 -.166E-02 0.365E-02 -.382E-03 0.101E+03 0.166E+03 -.545E+03 -.109E+03 -.167E+03 0.509E+03 0.796E+01 0.117E+01 0.354E+02 0.212E-02 -.214E-02 0.446E-02 0.101E+03 -.166E+03 -.545E+03 -.109E+03 0.167E+03 0.509E+03 0.796E+01 -.117E+01 0.354E+02 0.212E-02 0.214E-02 0.446E-02 0.148E+02 0.592E+01 0.862E+03 0.606E+01 0.378E+01 -.838E+03 -.209E+02 -.968E+01 -.240E+02 -.133E-02 0.437E-02 -.119E-02 0.148E+02 -.592E+01 0.862E+03 0.606E+01 -.378E+01 -.838E+03 -.209E+02 0.968E+01 -.240E+02 -.133E-02 -.437E-02 -.119E-02 0.612E+02 0.171E-11 0.275E+03 -.382E+02 -.659E-12 -.242E+03 -.229E+02 0.000E+00 -.321E+02 -.334E-02 0.370E-12 -.125E-02 -.134E+03 0.195E-11 -.947E+03 0.139E+03 -.120E-11 0.908E+03 -.453E+01 0.000E+00 0.397E+02 -.161E-01 0.136E-11 0.156E-02 0.415E+02 -.182E-12 0.875E+02 -.434E+02 0.124E-12 -.958E+02 0.183E+01 0.000E+00 0.830E+01 -.535E-03 -.172E-12 0.115E-03 0.898E+02 -.637E-13 -.921E+02 -.969E+02 0.172E-12 0.967E+02 0.711E+01 0.000E+00 -.464E+01 0.125E-03 -.261E-12 0.226E-03 0.539E+02 0.952E+01 0.149E+03 -.598E+02 -.968E+01 -.153E+03 0.583E+01 0.135E+00 0.375E+01 0.277E-03 -.310E-03 -.472E-03 0.539E+02 -.952E+01 0.149E+03 -.598E+02 0.968E+01 -.153E+03 0.583E+01 -.135E+00 0.375E+01 0.277E-03 0.310E-03 -.472E-03 -.946E+00 0.528E+02 0.306E+02 0.742E+00 -.581E+02 -.254E+02 0.182E+00 0.523E+01 -.522E+01 0.186E-03 -.322E-03 -.490E-03 -.946E+00 -.528E+02 0.306E+02 0.742E+00 0.581E+02 -.254E+02 0.182E+00 -.523E+01 -.522E+01 0.186E-03 0.322E-03 -.490E-03 -.421E+02 -.684E+01 0.731E+02 0.449E+02 0.520E+01 -.807E+02 -.275E+01 0.168E+01 0.757E+01 -.113E-03 0.956E-05 0.541E-04 -.421E+02 0.684E+01 0.731E+02 0.449E+02 -.520E+01 -.807E+02 -.275E+01 -.168E+01 0.757E+01 -.113E-03 -.956E-05 0.541E-04 0.202E+02 -.444E+02 -.187E+02 -.272E+02 0.477E+02 0.181E+02 0.706E+01 -.337E+01 0.510E+00 -.235E-04 0.359E-04 0.258E-03 0.202E+02 0.444E+02 -.187E+02 -.272E+02 -.477E+02 0.181E+02 0.706E+01 0.337E+01 0.510E+00 -.235E-04 -.359E-04 0.258E-03 -.635E+02 0.267E+02 -.681E+02 0.713E+02 -.257E+02 0.700E+02 -.778E+01 -.106E+01 -.193E+01 0.537E-03 -.621E-03 0.289E-03 -.635E+02 -.267E+02 -.681E+02 0.713E+02 0.257E+02 0.700E+02 -.778E+01 0.106E+01 -.193E+01 0.537E-03 0.621E-03 0.289E-03 -.512E+01 0.509E+02 0.530E+02 0.450E+01 -.547E+02 -.604E+02 0.663E+00 0.377E+01 0.733E+01 0.494E-03 -.756E-03 -.327E-03 -.512E+01 -.509E+02 0.530E+02 0.450E+01 0.547E+02 -.604E+02 0.663E+00 -.377E+01 0.733E+01 0.494E-03 0.756E-03 -.327E-03 0.869E+01 0.886E+02 0.978E+02 -.876E+01 -.966E+02 -.991E+02 0.866E-01 0.788E+01 0.134E+01 -.169E-03 -.214E-03 -.183E-03 0.869E+01 -.886E+02 0.978E+02 -.876E+01 0.966E+02 -.991E+02 0.866E-01 -.788E+01 0.134E+01 -.169E-03 0.214E-03 -.183E-03 -.151E+02 0.281E+01 0.139E+02 0.186E+02 -.161E+01 -.788E+01 -.350E+01 -.122E+01 -.599E+01 -.321E-03 -.603E-03 -.615E-03 -.151E+02 -.281E+01 0.139E+02 0.186E+02 0.161E+01 -.788E+01 -.350E+01 0.122E+01 -.599E+01 -.321E-03 0.603E-03 -.615E-03 -.356E+02 0.108E-11 -.218E+03 0.365E+02 0.192E-12 0.227E+03 -.841E+00 0.000E+00 -.850E+01 -.195E-03 -.472E-12 0.993E-03 -.934E+02 0.176E-12 -.544E+02 0.101E+03 0.119E-12 0.508E+02 -.773E+01 0.000E+00 0.362E+01 -.672E-04 -.450E-12 0.383E-03 0.439E+02 0.177E-12 0.529E+02 -.467E+02 -.214E-12 -.605E+02 0.276E+01 0.000E+00 0.762E+01 0.227E-03 0.236E-12 0.163E-03 -.396E+02 0.708E-14 -.180E+03 0.405E+02 -.201E-12 0.187E+03 -.893E+00 0.000E+00 -.698E+01 -.495E-03 0.257E-12 -.399E-03 0.933E+02 0.432E-12 -.115E+03 -.100E+03 -.162E-12 0.121E+03 0.667E+01 0.000E+00 -.522E+01 0.311E-03 0.293E-12 -.129E-03 -.106E+03 -.271E-12 -.543E+02 0.113E+03 -.216E-12 0.507E+02 -.770E+01 0.000E+00 0.364E+01 -.759E-03 0.232E-12 0.244E-03 -.506E+02 0.220E+02 0.965E+02 0.557E+02 -.244E+02 -.927E+02 -.508E+01 0.235E+01 -.382E+01 -.223E-03 0.178E-03 -.416E-03 -.506E+02 -.220E+02 0.965E+02 0.557E+02 0.244E+02 -.927E+02 -.508E+01 -.235E+01 -.382E+01 -.223E-03 -.178E-03 -.416E-03 0.200E+02 0.491E+02 0.193E+03 -.221E+02 -.553E+02 -.197E+03 0.211E+01 0.612E+01 0.398E+01 -.123E-03 0.905E-04 -.415E-03 0.200E+02 -.491E+02 0.193E+03 -.221E+02 0.553E+02 -.197E+03 0.211E+01 -.612E+01 0.398E+01 -.123E-03 -.905E-04 -.415E-03 0.631E+02 -.193E+02 -.164E+03 -.698E+02 0.175E+02 0.169E+03 0.671E+01 0.185E+01 -.431E+01 -.225E-03 -.654E-03 0.298E-03 0.631E+02 0.193E+02 -.164E+03 -.698E+02 -.175E+02 0.169E+03 0.671E+01 -.185E+01 -.431E+01 -.225E-03 0.654E-03 0.298E-03 -.922E+01 -.464E+02 -.163E+03 0.149E+02 0.498E+02 0.166E+03 -.571E+01 -.341E+01 -.390E+01 0.115E-03 -.384E-03 0.234E-03 -.922E+01 0.464E+02 -.163E+03 0.149E+02 -.498E+02 0.166E+03 -.571E+01 0.341E+01 -.390E+01 0.115E-03 0.384E-03 0.234E-03 0.435E+02 0.152E+02 -.191E+03 -.480E+02 -.125E+02 0.197E+03 0.445E+01 -.268E+01 -.633E+01 0.249E-03 -.462E-03 0.608E-03 0.435E+02 -.152E+02 -.191E+03 -.480E+02 0.125E+02 0.197E+03 0.445E+01 0.268E+01 -.633E+01 0.249E-03 0.462E-03 0.608E-03 -.116E+02 0.501E+02 -.133E+03 0.172E+02 -.533E+02 0.135E+03 -.560E+01 0.318E+01 -.211E+01 0.245E-03 -.568E-03 0.665E-03 -.116E+02 -.501E+02 -.133E+03 0.172E+02 0.533E+02 0.135E+03 -.560E+01 -.318E+01 -.211E+01 0.245E-03 0.568E-03 0.665E-03 0.176E+02 0.695E+02 0.167E+03 -.189E+02 -.771E+02 -.169E+03 0.127E+01 0.756E+01 0.170E+01 0.845E-04 0.210E-04 -.486E-03 0.176E+02 -.695E+02 0.167E+03 -.189E+02 0.771E+02 -.169E+03 0.127E+01 -.756E+01 0.170E+01 0.845E-04 -.210E-04 -.486E-03 0.457E+02 -.370E+02 0.197E+03 -.501E+02 0.419E+02 -.202E+03 0.440E+01 -.490E+01 0.435E+01 0.602E-04 0.542E-03 -.464E-03 0.457E+02 0.370E+02 0.197E+03 -.501E+02 -.419E+02 -.202E+03 0.440E+01 0.490E+01 0.435E+01 0.602E-04 -.542E-03 -.464E-03 -.170E+02 -.248E-13 0.146E+03 0.198E+02 -.856E-13 -.153E+03 -.277E+01 0.000E+00 0.678E+01 0.856E-04 0.693E-14 -.711E-03 0.647E+02 0.283E-13 -.206E+03 -.722E+02 -.187E-12 0.209E+03 0.754E+01 0.000E+00 -.385E+01 -.115E-03 0.235E-12 0.148E-03 0.848E+02 -.124E-12 0.520E+02 -.931E+02 -.102E-12 -.526E+02 0.823E+01 0.000E+00 0.558E+00 -.748E-04 0.703E-13 -.259E-03 -.806E+02 0.313E-12 -.210E+03 0.869E+02 -.150E-12 0.216E+03 -.632E+01 0.000E+00 -.571E+01 0.227E-03 0.184E-12 0.991E-03 ----------------------------------------------------------------------------------------------- 0.662E+02 0.515E-10 0.130E+03 -.234E-11 0.186E-12 0.711E-12 -.662E+02 0.000E+00 -.130E+03 -.271E-02 0.822E-11 0.130E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.95457 8.02780 1.53976 -0.002328 0.000000 0.000063 4.45574 8.02780 4.07332 0.005684 0.000000 -0.001217 5.58688 13.20208 4.56575 0.003410 -0.003435 0.009170 5.58688 2.85352 4.56575 0.003410 0.003435 0.009170 0.02049 0.00000 4.20632 0.002326 0.000000 -0.004668 3.41192 0.00000 1.34514 0.001452 0.000000 0.000635 2.87243 4.94976 2.17700 0.003250 0.001537 0.002687 2.87243 11.10584 2.17700 0.003250 -0.001537 0.002687 8.87652 12.17486 3.26230 0.004316 -0.004160 -0.009433 8.87652 3.88074 3.26230 0.004316 0.004160 -0.009433 1.39771 12.19531 7.97927 0.000640 0.002827 0.002288 1.39771 3.86029 7.97927 0.000640 -0.002827 0.002288 8.39319 0.00000 8.23265 -0.001833 0.000000 0.002610 3.45972 8.02780 7.97328 0.005764 0.000000 0.000632 6.16880 11.79380 8.21082 0.005094 0.007897 0.003227 6.16880 4.26180 8.21082 0.005094 -0.007897 0.003227 8.53434 13.35099 6.15797 -0.009272 -0.002100 0.019538 8.53434 2.70461 6.15797 -0.009272 0.002100 0.019538 3.78848 10.75275 5.93848 -0.002951 0.008475 0.021033 3.78848 5.30285 5.93848 -0.002951 -0.008475 0.021033 8.52449 13.28410 9.90540 -0.011495 0.006816 -0.013744 8.52449 2.77150 9.90540 -0.011495 -0.006816 -0.013744 3.56948 10.76279 9.81407 -0.013587 -0.016820 -0.011415 3.56948 5.29281 9.81407 -0.013587 0.016820 -0.011415 1.38047 8.02780 2.77155 -0.000958 0.000000 0.001952 7.55499 8.02780 4.89793 0.000789 0.000000 -0.003483 2.76512 14.11967 3.69372 -0.000526 -0.000680 0.000091 2.76512 1.93593 3.69372 -0.000526 0.000680 0.000091 6.45160 0.00000 2.00070 -0.006987 0.000000 0.009124 0.40970 0.00000 1.02790 -0.003984 0.000000 -0.004850 5.69208 5.71288 1.17154 -0.000063 -0.003250 0.003756 5.69208 10.34272 1.17154 -0.000063 0.003250 0.003756 4.76208 11.65082 6.59728 0.005259 -0.020420 -0.009810 4.76208 4.40478 6.59728 0.005259 0.020420 -0.009810 9.50018 12.28105 6.44643 0.024893 -0.010374 -0.001275 9.50018 3.77455 6.44643 0.024893 0.010374 -0.001275 7.19541 13.04663 6.66399 -0.019362 0.003110 -0.014030 7.19541 3.00897 6.66399 -0.019362 -0.003110 -0.014030 9.03170 14.67975 6.61287 -0.001356 0.006385 -0.016753 9.03170 1.37585 6.61287 -0.001356 -0.006385 -0.016753 3.94975 9.35537 6.39597 0.010003 0.001244 -0.009001 3.94975 6.70023 6.39597 0.010003 -0.001244 -0.009001 2.38530 11.23710 6.19062 -0.012299 0.008839 0.005990 2.38530 4.81850 6.19062 -0.012299 -0.008839 0.005990 8.42363 13.47693 4.63026 -0.006201 0.015106 0.016156 8.42363 2.57867 4.63026 -0.006201 -0.015106 0.016156 4.03688 10.78220 4.45935 0.011014 0.001272 -0.007516 4.03688 5.27340 4.45935 0.011014 -0.001272 -0.007516 1.48188 8.02780 7.12692 -0.004511 0.000000 -0.003766 7.80772 10.48640 3.19018 0.037220 0.025379 0.003444 7.80772 5.56920 3.19018 0.037220 -0.025379 0.003444 2.08834 14.03483 7.10908 0.003201 -0.005127 0.004473 2.08834 2.02077 7.10908 0.003201 0.005127 0.004473 7.31961 10.12218 7.51075 -0.021883 0.002139 -0.006871 7.31961 5.93342 7.51075 -0.021883 -0.002139 -0.006871 0.80764 10.99468 4.00961 -0.021616 0.012669 -0.030245 0.80764 5.06092 4.00961 -0.021616 -0.012669 -0.030245 2.97839 11.99329 9.15576 0.007848 0.002264 0.009550 2.97839 4.06231 9.15576 0.007848 -0.002264 0.009550 7.75032 12.07053 9.43458 -0.004493 -0.009744 0.018947 7.75032 3.98507 9.43458 -0.004493 0.009744 0.018947 0.24587 13.24561 9.21156 0.013863 -0.001405 0.003385 0.24587 2.80999 9.21156 0.013863 0.001405 0.003385 7.77452 14.50787 9.37970 -0.001121 -0.005844 0.020515 7.77452 1.54773 9.37970 -0.001121 0.005844 0.020515 2.85628 9.56767 9.14926 -0.005543 0.007123 0.002477 2.85628 6.48793 9.14926 -0.005543 -0.007123 0.002477 5.00602 10.70896 9.42373 0.009444 -0.002685 0.003044 5.00602 5.34664 9.42373 0.009444 0.002685 0.003044 8.64452 13.32832 11.34020 -0.009720 0.001519 -0.032844 8.64452 2.72728 11.34020 -0.009720 -0.001519 -0.032844 3.36402 10.74503 11.23554 0.001144 -0.000220 0.003152 3.36402 5.31057 11.23554 0.001144 0.000220 0.003152 5.35694 8.02780 8.68723 -0.001919 0.000000 -0.032684 6.51217 0.00000 7.33197 -0.003117 0.000000 0.002797 0.74262 0.00000 8.82461 -0.025222 0.000000 -0.022492 0.58739 2.95833 2.00776 -0.014521 0.012604 -0.005860 0.58739 13.09727 2.00776 -0.014521 -0.012604 -0.005860 5.28600 13.62567 8.71693 0.009649 0.000933 0.001217 5.28600 2.42993 8.71693 0.009649 -0.000933 0.001217 0.42901 10.39290 8.63312 -0.000099 -0.002132 0.000169 0.42901 5.66270 8.63312 -0.000099 0.002132 0.000169 7.28556 3.11767 2.07132 0.003802 0.003588 0.012284 7.28556 12.93793 2.07132 0.003802 -0.003588 0.012284 5.33442 0.00000 4.82028 0.008444 0.000000 -0.003209 0.92290 0.00000 11.40690 -0.042202 0.000000 0.008606 1.24982 8.02780 6.18636 -0.002454 0.000000 -0.004415 0.65370 8.02780 7.63510 -0.008023 0.000000 0.014243 6.95696 10.44987 2.64893 -0.028244 -0.006653 -0.022747 6.95696 5.60573 2.64893 -0.028244 0.006653 -0.022747 7.76703 9.77169 3.88573 0.001984 -0.025248 0.014809 7.76703 6.28391 3.88573 0.001984 0.025248 0.014809 2.39032 13.84467 6.19892 0.002059 -0.002177 -0.004486 2.39032 2.21093 6.19892 0.002059 0.002177 -0.004486 1.19786 14.45523 7.00887 -0.000654 -0.000447 0.000709 1.19786 1.60037 7.00887 -0.000654 0.000447 0.000709 8.27500 10.24014 7.71862 0.030980 0.010592 0.011039 8.27500 5.81546 7.71862 0.030980 -0.010592 0.011039 7.26450 9.68316 6.64157 0.011425 -0.000218 0.000178 7.26450 6.37244 6.64157 0.011425 0.000218 0.000178 0.80297 10.02248 3.85380 0.001684 -0.019964 -0.000003 0.80297 6.03312 3.85380 0.001684 0.019964 -0.000003 1.32040 11.14741 4.86976 0.015936 0.008888 0.030022 1.32040 4.90819 4.86976 0.015936 -0.008888 0.030022 5.47395 8.02780 9.65113 0.014632 0.000000 0.001025 6.24117 8.02780 8.29077 -0.007169 0.000000 0.012357 6.16309 0.00000 6.41592 0.003426 0.000000 -0.005445 0.88710 0.00000 9.82279 -0.012002 0.000000 0.011202 5.73576 0.00000 7.91619 0.008320 0.000000 0.006161 1.61962 0.00000 8.41551 0.028992 0.000000 0.000416 1.34525 2.59942 2.57727 0.009483 -0.006677 0.006448 1.34525 13.45618 2.57727 0.009483 0.006677 0.006448 0.31465 2.14688 1.49642 -0.001746 -0.006201 -0.005254 0.31465 13.90872 1.49642 -0.001746 0.006201 -0.005254 4.49941 13.41394 9.26404 0.005720 -0.005837 -0.001006 4.49941 2.64166 9.26404 0.005720 0.005837 -0.001006 6.00449 14.06093 9.24827 -0.014311 -0.011859 -0.008399 6.00449 1.99467 9.24827 -0.014311 0.011859 -0.008399 9.51551 10.70703 9.40776 -0.000121 -0.002365 -0.002486 9.51551 5.34857 9.40776 -0.000121 0.002365 -0.002486 1.26812 9.92617 8.97039 0.002924 0.005633 0.001729 1.26812 6.12943 8.97039 0.002924 -0.005633 0.001729 7.11070 2.17117 1.84148 -0.003373 -0.005132 0.000409 7.11070 13.88443 1.84148 -0.003373 0.005132 0.000409 6.72581 3.71324 1.51677 -0.009126 0.004149 -0.009436 6.72581 12.34236 1.51677 -0.009126 -0.004149 -0.009436 5.68800 0.00000 3.88539 -0.005478 0.000000 0.003274 0.07006 0.00000 11.87421 0.018178 0.000000 -0.023103 4.36079 0.00000 4.73249 -0.007921 0.000000 -0.001339 1.62580 0.00000 12.07237 -0.007021 0.000000 0.016922 ----------------------------------------------------------------------------------- total drift: -0.000402 0.000000 0.005112 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4784882915 eV energy without entropy= -680.4784882915 energy(sigma->0) = -680.47848829 d Force = 0.4388956E-03[ 0.103E-03, 0.775E-03] d Energy = 0.4296754E-03 0.922E-05 d Force = 0.9280893E+00[ 0.934E+00, 0.922E+00] d Ewald = 0.9280876E+00 0.171E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.4388260E-03 (-0.4307490E-02) number of electron 559.9999997 magnetization augmentation part 34.9633298 magnetization free energy = -0.670950716572E+03 energy without entropy= -0.670950716572E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.8492237E-04 (-0.9682141E-04) number of electron 559.9999997 magnetization augmentation part 34.9631390 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0028 1.0028 free energy = -0.670950801494E+03 energy without entropy= -0.670950801494E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4919581E-05 (-0.2391283E-05) number of electron 559.9999997 magnetization augmentation part 34.9631390 magnetization free energy = -0.670950796575E+03 energy without entropy= -0.670950796575E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0990 2 -39.8121 3 -39.5881 4 -39.5881 5 -39.9234 6 -40.5836 7 -40.4970 8 -40.4970 9 -44.2094 10 -44.2094 11 -42.4027 12 -42.4027 13 -42.3398 14 -42.3730 15 -42.3194 16 -42.3194 17 -99.0832 18 -99.0832 19 -98.7305 20 -98.7305 21 -97.1050 22 -97.1050 23 -97.2203 24 -97.2203 25 -98.1650 26 -98.3628 27 -98.1866 28 -98.1866 29 -98.0989 30 -97.5079 31 -98.1271 32 -98.1271 33 -78.2753 34 -78.2753 35 -78.5336 36 -78.5336 37 -78.5233 38 -78.5233 39 -78.6977 40 -78.6977 41 -78.2779 42 -78.2779 43 -78.4101 44 -78.4101 45 -78.9821 46 -78.9821 47 -78.2573 48 -78.2573 49 -79.4003 50 -80.3045 51 -80.3045 52 -78.9185 53 -78.9185 54 -79.0102 55 -79.0102 56 -79.9887 57 -79.9887 58 -77.0281 59 -77.0281 60 -76.8775 61 -76.8775 62 -76.8300 63 -76.8300 64 -76.9892 65 -76.9892 66 -77.2059 67 -77.2059 68 -76.9354 69 -76.9354 70 -76.1901 71 -76.1901 72 -76.2907 73 -76.2907 74 -78.5312 75 -78.6459 76 -77.9755 77 -80.2136 78 -80.2136 79 -78.1372 80 -78.1372 81 -78.5408 82 -78.5408 83 -80.3688 84 -80.3688 85 -79.5807 86 -77.9225 87 -43.4564 88 -43.2334 89 -43.3222 90 -43.3222 91 -43.5375 92 -43.5375 93 -42.7806 94 -42.7806 95 -42.4253 96 -42.4253 97 -42.4064 98 -42.4064 99 -42.8951 100 -42.8951 101 -43.6443 102 -43.6443 103 -42.6432 104 -42.6432 105 -42.3519 106 -42.4876 107 -42.3609 108 -40.8467 109 -42.5835 110 -42.2711 111 -43.2255 112 -43.2255 113 -43.4055 114 -43.4055 115 -41.7210 116 -41.7210 117 -41.4373 118 -41.4373 119 -42.1649 120 -42.1649 121 -41.3537 122 -41.3537 123 -43.6907 124 -43.6907 125 -43.7884 126 -43.7884 127 -42.9150 128 -41.7160 129 -43.4534 130 -42.0012 E-fermi : -2.6602 XC(G=0): -3.8689 alpha+bet : -3.0568 Fermi energy: -2.6602093047 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7994 2.00000 2 -33.2986 2.00000 3 -33.2191 2.00000 4 -33.2191 2.00000 5 -32.6394 2.00000 6 -32.5389 2.00000 7 -32.3306 2.00000 8 -32.3301 2.00000 9 -27.5170 2.00000 10 -27.5099 2.00000 11 -27.0995 2.00000 12 -27.0914 2.00000 13 -25.5789 2.00000 14 -25.5726 2.00000 15 -25.4481 2.00000 16 -25.4424 2.00000 17 -25.0040 2.00000 18 -25.0021 2.00000 19 -24.7960 2.00000 20 -24.7930 2.00000 21 -24.7604 2.00000 22 -24.7586 2.00000 23 -24.5098 2.00000 24 -24.5081 2.00000 25 -24.2540 2.00000 26 -24.1191 2.00000 27 -23.7445 2.00000 28 -23.7139 2.00000 29 -23.6872 2.00000 30 -23.6714 2.00000 31 -23.4065 2.00000 32 -23.3554 2.00000 33 -23.3431 2.00000 34 -23.3162 2.00000 35 -23.3106 2.00000 36 -23.2554 2.00000 37 -23.2059 2.00000 38 -23.1902 2.00000 39 -23.0998 2.00000 40 -23.0927 2.00000 41 -23.0207 2.00000 42 -22.9620 2.00000 43 -22.9007 2.00000 44 -22.8837 2.00000 45 -22.8363 2.00000 46 -22.7632 2.00000 47 -22.7585 2.00000 48 -22.7414 2.00000 49 -22.7346 2.00000 50 -22.3916 2.00000 51 -21.5036 2.00000 52 -21.4930 2.00000 53 -21.4176 2.00000 54 -21.4140 2.00000 55 -21.3747 2.00000 56 -21.3535 2.00000 57 -21.3249 2.00000 58 -21.3093 2.00000 59 -21.2621 2.00000 60 -21.2517 2.00000 61 -21.2397 2.00000 62 -21.2242 2.00000 63 -17.9917 2.00000 64 -17.8887 2.00000 65 -17.8198 2.00000 66 -17.7792 2.00000 67 -17.7630 2.00000 68 -17.6712 2.00000 69 -17.6546 2.00000 70 -17.3161 2.00000 71 -17.2399 2.00000 72 -17.1774 2.00000 73 -17.1463 2.00000 74 -16.8265 2.00000 75 -16.7810 2.00000 76 -16.7621 2.00000 77 -16.7358 2.00000 78 -16.7208 2.00000 79 -16.7119 2.00000 80 -16.6485 2.00000 81 -16.6468 2.00000 82 -16.5381 2.00000 83 -16.1663 2.00000 84 -16.1554 2.00000 85 -16.0729 2.00000 86 -16.0671 2.00000 87 -16.0390 2.00000 88 -16.0204 2.00000 89 -15.8923 2.00000 90 -15.8749 2.00000 91 -15.8532 2.00000 92 -15.8450 2.00000 93 -15.8341 2.00000 94 -15.8291 2.00000 95 -13.4798 2.00000 96 -13.3243 2.00000 97 -13.2052 2.00000 98 -13.1230 2.00000 99 -12.9984 2.00000 100 -12.8243 2.00000 101 -12.6534 2.00000 102 -12.5576 2.00000 103 -12.4108 2.00000 104 -12.3620 2.00000 105 -12.2391 2.00000 106 -12.2227 2.00000 107 -12.1890 2.00000 108 -12.0439 2.00000 109 -11.8393 2.00000 110 -11.8315 2.00000 111 -11.7361 2.00000 112 -11.6727 2.00000 113 -11.6615 2.00000 114 -11.5998 2.00000 115 -11.5405 2.00000 116 -11.3464 2.00000 117 -11.3162 2.00000 118 -11.1695 2.00000 119 -11.0964 2.00000 120 -11.0279 2.00000 121 -10.9638 2.00000 122 -10.9528 2.00000 123 -10.8911 2.00000 124 -10.8455 2.00000 125 -10.7596 2.00000 126 -10.7502 2.00000 127 -10.6997 2.00000 128 -10.6567 2.00000 129 -10.5943 2.00000 130 -10.5860 2.00000 131 -10.4976 2.00000 132 -10.4113 2.00000 133 -10.4008 2.00000 134 -10.2085 2.00000 135 -10.1652 2.00000 136 -10.0965 2.00000 137 -10.0812 2.00000 138 -10.0501 2.00000 139 -9.9587 2.00000 140 -9.9266 2.00000 141 -9.6962 2.00000 142 -9.6589 2.00000 143 -9.5455 2.00000 144 -9.4218 2.00000 145 -9.3709 2.00000 146 -9.3689 2.00000 147 -9.3504 2.00000 148 -9.2759 2.00000 149 -9.2451 2.00000 150 -8.9884 2.00000 151 -8.9667 2.00000 152 -8.9067 2.00000 153 -8.8920 2.00000 154 -8.7104 2.00000 155 -8.3989 2.00000 156 -8.3554 2.00000 157 -8.3448 2.00000 158 -8.3154 2.00000 159 -8.2190 2.00000 160 -8.1652 2.00000 161 -8.0510 2.00000 162 -8.0051 2.00000 163 -7.9665 2.00000 164 -7.9013 2.00000 165 -7.8943 2.00000 166 -7.8412 2.00000 167 -7.8076 2.00000 168 -7.7735 2.00000 169 -7.7432 2.00000 170 -7.6653 2.00000 171 -7.6651 2.00000 172 -7.5860 2.00000 173 -7.5092 2.00000 174 -7.4546 2.00000 175 -7.4471 2.00000 176 -7.3348 2.00000 177 -7.3253 2.00000 178 -7.2875 2.00000 179 -7.2814 2.00000 180 -7.2439 2.00000 181 -7.2273 2.00000 182 -7.1998 2.00000 183 -7.1792 2.00000 184 -7.1059 2.00000 185 -7.0691 2.00000 186 -7.0653 2.00000 187 -7.0028 2.00000 188 -6.9835 2.00000 189 -6.9293 2.00000 190 -6.9065 2.00000 191 -6.9005 2.00000 192 -6.8347 2.00000 193 -6.7595 2.00000 194 -6.7038 2.00000 195 -6.7008 2.00000 196 -6.6464 2.00000 197 -6.6098 2.00000 198 -6.5355 2.00000 199 -6.4494 2.00000 200 -6.4352 2.00000 201 -6.4157 2.00000 202 -6.3374 2.00000 203 -6.2384 2.00000 204 -6.2201 2.00000 205 -6.1973 2.00000 206 -6.1241 2.00000 207 -6.1149 2.00000 208 -6.0862 2.00000 209 -6.0755 2.00000 210 -6.0628 2.00000 211 -6.0495 2.00000 212 -6.0239 2.00000 213 -6.0168 2.00000 214 -6.0074 2.00000 215 -6.0046 2.00000 216 -5.9746 2.00000 217 -5.9475 2.00000 218 -5.9349 2.00000 219 -5.9126 2.00000 220 -5.8836 2.00000 221 -5.8790 2.00000 222 -5.8784 2.00000 223 -5.8204 2.00000 224 -5.8093 2.00000 225 -5.7796 2.00000 226 -5.7787 2.00000 227 -5.7577 2.00000 228 -5.7314 2.00000 229 -5.6970 2.00000 230 -5.6836 2.00000 231 -5.6544 2.00000 232 -5.6362 2.00000 233 -5.6265 2.00000 234 -5.5395 2.00000 235 -5.5186 2.00000 236 -5.4679 2.00000 237 -5.4134 2.00000 238 -5.3189 2.00000 239 -5.2895 2.00000 240 -5.2588 2.00000 241 -5.2153 2.00000 242 -5.1878 2.00000 243 -5.1612 2.00000 244 -5.1466 2.00000 245 -5.1377 2.00000 246 -5.1019 2.00000 247 -5.0892 2.00000 248 -5.0814 2.00000 249 -5.0616 2.00000 250 -5.0411 2.00000 251 -5.0182 2.00000 252 -5.0154 2.00000 253 -4.9953 2.00000 254 -4.9868 2.00000 255 -4.9667 2.00000 256 -4.9234 2.00000 257 -4.8760 2.00000 258 -4.8230 2.00000 259 -4.8074 2.00000 260 -4.7867 2.00000 261 -4.7837 2.00000 262 -4.7372 2.00000 263 -4.7288 2.00000 264 -4.7027 2.00000 265 -4.6777 2.00000 266 -4.5739 2.00000 267 -4.4567 2.00000 268 -4.3269 2.00000 269 -3.9047 2.00000 270 -3.7337 2.00000 271 -3.6023 2.00000 272 -3.4634 2.00000 273 -3.1504 2.00000 274 -3.0960 2.00000 275 -3.0927 2.00000 276 -3.0648 2.00000 277 -3.0277 2.00000 278 -2.9460 2.00000 279 -2.9197 2.00000 280 -2.9006 2.00000 281 -0.5638 0.00000 282 0.2182 0.00000 283 0.2552 0.00000 284 0.6950 0.00000 285 1.1218 0.00000 286 1.1771 0.00000 287 1.1979 0.00000 288 1.3627 0.00000 289 1.4604 0.00000 290 1.5480 0.00000 291 1.7293 0.00000 292 1.7588 0.00000 293 1.8138 0.00000 294 1.8542 0.00000 295 1.9802 0.00000 296 2.0480 0.00000 297 2.0876 0.00000 298 2.1819 0.00000 299 2.2373 0.00000 300 2.2588 0.00000 301 2.3520 0.00000 302 2.3834 0.00000 303 2.4383 0.00000 304 2.4762 0.00000 305 2.5809 0.00000 306 2.6363 0.00000 307 2.6991 0.00000 308 2.7800 0.00000 309 2.7943 0.00000 310 2.8036 0.00000 311 2.8543 0.00000 312 2.8777 0.00000 313 2.9125 0.00000 314 2.9654 0.00000 315 3.0543 0.00000 316 3.0656 0.00000 317 3.1398 0.00000 318 3.1694 0.00000 319 3.1860 0.00000 320 3.1996 0.00000 321 3.2882 0.00000 322 3.2930 0.00000 323 3.3410 0.00000 324 3.3833 0.00000 325 3.4239 0.00000 326 3.4325 0.00000 327 3.5031 0.00000 328 3.5133 0.00000 329 3.5525 0.00000 330 3.5577 0.00000 331 3.6193 0.00000 332 3.6725 0.00000 333 3.6732 0.00000 334 3.7244 0.00000 335 3.7287 0.00000 336 3.7658 0.00000 337 3.7966 0.00000 338 3.8333 0.00000 339 3.8759 0.00000 340 3.8930 0.00000 341 3.9411 0.00000 342 3.9427 0.00000 343 3.9880 0.00000 344 4.0176 0.00000 345 4.0277 0.00000 346 4.0514 0.00000 347 4.0566 0.00000 348 4.0883 0.00000 349 4.1266 0.00000 350 4.1415 0.00000 351 4.1774 0.00000 352 4.1791 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7994 2.00000 2 -33.2986 2.00000 3 -33.2191 2.00000 4 -33.2191 2.00000 5 -32.6394 2.00000 6 -32.5389 2.00000 7 -32.3306 2.00000 8 -32.3301 2.00000 9 -27.5169 2.00000 10 -27.5098 2.00000 11 -27.0996 2.00000 12 -27.0916 2.00000 13 -25.5783 2.00000 14 -25.5719 2.00000 15 -25.4487 2.00000 16 -25.4431 2.00000 17 -25.0041 2.00000 18 -25.0022 2.00000 19 -24.7960 2.00000 20 -24.7930 2.00000 21 -24.7605 2.00000 22 -24.7586 2.00000 23 -24.5094 2.00000 24 -24.5077 2.00000 25 -24.2540 2.00000 26 -24.1191 2.00000 27 -23.7439 2.00000 28 -23.7133 2.00000 29 -23.6895 2.00000 30 -23.6733 2.00000 31 -23.4059 2.00000 32 -23.3544 2.00000 33 -23.3407 2.00000 34 -23.3169 2.00000 35 -23.3097 2.00000 36 -23.2549 2.00000 37 -23.2059 2.00000 38 -23.1904 2.00000 39 -23.0974 2.00000 40 -23.0915 2.00000 41 -23.0207 2.00000 42 -22.9631 2.00000 43 -22.9031 2.00000 44 -22.8852 2.00000 45 -22.8362 2.00000 46 -22.7626 2.00000 47 -22.7578 2.00000 48 -22.7424 2.00000 49 -22.7355 2.00000 50 -22.3916 2.00000 51 -21.5010 2.00000 52 -21.4906 2.00000 53 -21.4086 2.00000 54 -21.4075 2.00000 55 -21.3749 2.00000 56 -21.3509 2.00000 57 -21.3348 2.00000 58 -21.3189 2.00000 59 -21.2636 2.00000 60 -21.2537 2.00000 61 -21.2398 2.00000 62 -21.2243 2.00000 63 -17.9950 2.00000 64 -17.8887 2.00000 65 -17.8200 2.00000 66 -17.7728 2.00000 67 -17.7634 2.00000 68 -17.6816 2.00000 69 -17.6612 2.00000 70 -17.3158 2.00000 71 -17.2396 2.00000 72 -17.1476 2.00000 73 -17.1432 2.00000 74 -16.8265 2.00000 75 -16.7807 2.00000 76 -16.7620 2.00000 77 -16.7351 2.00000 78 -16.7210 2.00000 79 -16.7136 2.00000 80 -16.6473 2.00000 81 -16.6462 2.00000 82 -16.5586 2.00000 83 -16.1653 2.00000 84 -16.1560 2.00000 85 -16.0731 2.00000 86 -16.0686 2.00000 87 -16.0396 2.00000 88 -16.0203 2.00000 89 -15.8916 2.00000 90 -15.8753 2.00000 91 -15.8530 2.00000 92 -15.8431 2.00000 93 -15.8348 2.00000 94 -15.8292 2.00000 95 -13.4315 2.00000 96 -13.2747 2.00000 97 -13.1959 2.00000 98 -13.1261 2.00000 99 -13.0589 2.00000 100 -12.9057 2.00000 101 -12.6498 2.00000 102 -12.5571 2.00000 103 -12.4076 2.00000 104 -12.3597 2.00000 105 -12.2407 2.00000 106 -12.2226 2.00000 107 -12.1897 2.00000 108 -12.0415 2.00000 109 -11.8688 2.00000 110 -11.8609 2.00000 111 -11.7526 2.00000 112 -11.6608 2.00000 113 -11.6256 2.00000 114 -11.5282 2.00000 115 -11.5247 2.00000 116 -11.3383 2.00000 117 -11.3233 2.00000 118 -11.1962 2.00000 119 -11.1072 2.00000 120 -11.0679 2.00000 121 -10.9346 2.00000 122 -10.9022 2.00000 123 -10.8975 2.00000 124 -10.8484 2.00000 125 -10.7963 2.00000 126 -10.7940 2.00000 127 -10.7393 2.00000 128 -10.6595 2.00000 129 -10.5818 2.00000 130 -10.5712 2.00000 131 -10.4449 2.00000 132 -10.4183 2.00000 133 -10.3785 2.00000 134 -10.1703 2.00000 135 -10.1600 2.00000 136 -10.0925 2.00000 137 -10.0878 2.00000 138 -10.0526 2.00000 139 -9.9716 2.00000 140 -9.9220 2.00000 141 -9.7158 2.00000 142 -9.6817 2.00000 143 -9.5556 2.00000 144 -9.4252 2.00000 145 -9.4076 2.00000 146 -9.3553 2.00000 147 -9.3180 2.00000 148 -9.2735 2.00000 149 -9.1344 2.00000 150 -9.0378 2.00000 151 -8.9763 2.00000 152 -8.9477 2.00000 153 -8.8862 2.00000 154 -8.6857 2.00000 155 -8.4460 2.00000 156 -8.4040 2.00000 157 -8.3684 2.00000 158 -8.2917 2.00000 159 -8.2126 2.00000 160 -8.1619 2.00000 161 -7.9899 2.00000 162 -7.9851 2.00000 163 -7.9600 2.00000 164 -7.9555 2.00000 165 -7.9183 2.00000 166 -7.8434 2.00000 167 -7.7736 2.00000 168 -7.7659 2.00000 169 -7.7352 2.00000 170 -7.6471 2.00000 171 -7.6392 2.00000 172 -7.5741 2.00000 173 -7.4962 2.00000 174 -7.4892 2.00000 175 -7.4734 2.00000 176 -7.4102 2.00000 177 -7.3914 2.00000 178 -7.2861 2.00000 179 -7.2377 2.00000 180 -7.2157 2.00000 181 -7.1758 2.00000 182 -7.1573 2.00000 183 -7.1230 2.00000 184 -7.0816 2.00000 185 -7.0579 2.00000 186 -7.0473 2.00000 187 -7.0239 2.00000 188 -6.9407 2.00000 189 -6.9379 2.00000 190 -6.8890 2.00000 191 -6.8872 2.00000 192 -6.8198 2.00000 193 -6.8191 2.00000 194 -6.7179 2.00000 195 -6.7177 2.00000 196 -6.6919 2.00000 197 -6.6658 2.00000 198 -6.5337 2.00000 199 -6.4471 2.00000 200 -6.4061 2.00000 201 -6.3525 2.00000 202 -6.3069 2.00000 203 -6.2731 2.00000 204 -6.2205 2.00000 205 -6.1889 2.00000 206 -6.1440 2.00000 207 -6.1094 2.00000 208 -6.0810 2.00000 209 -6.0511 2.00000 210 -6.0464 2.00000 211 -6.0291 2.00000 212 -6.0258 2.00000 213 -6.0198 2.00000 214 -6.0014 2.00000 215 -5.9919 2.00000 216 -5.9875 2.00000 217 -5.9722 2.00000 218 -5.9564 2.00000 219 -5.9265 2.00000 220 -5.9111 2.00000 221 -5.8659 2.00000 222 -5.8656 2.00000 223 -5.8504 2.00000 224 -5.8086 2.00000 225 -5.7917 2.00000 226 -5.7733 2.00000 227 -5.7631 2.00000 228 -5.7504 2.00000 229 -5.7112 2.00000 230 -5.6882 2.00000 231 -5.6774 2.00000 232 -5.6265 2.00000 233 -5.6090 2.00000 234 -5.5024 2.00000 235 -5.4899 2.00000 236 -5.4637 2.00000 237 -5.3998 2.00000 238 -5.3393 2.00000 239 -5.2828 2.00000 240 -5.2731 2.00000 241 -5.1953 2.00000 242 -5.1880 2.00000 243 -5.1722 2.00000 244 -5.1605 2.00000 245 -5.1561 2.00000 246 -5.1174 2.00000 247 -5.1140 2.00000 248 -5.1002 2.00000 249 -5.0793 2.00000 250 -5.0504 2.00000 251 -5.0444 2.00000 252 -5.0155 2.00000 253 -5.0132 2.00000 254 -4.9607 2.00000 255 -4.9193 2.00000 256 -4.9109 2.00000 257 -4.8820 2.00000 258 -4.8730 2.00000 259 -4.8174 2.00000 260 -4.7985 2.00000 261 -4.7762 2.00000 262 -4.7447 2.00000 263 -4.7306 2.00000 264 -4.7048 2.00000 265 -4.6861 2.00000 266 -4.5707 2.00000 267 -4.4556 2.00000 268 -4.3295 2.00000 269 -3.8569 2.00000 270 -3.6933 2.00000 271 -3.6428 2.00000 272 -3.5039 2.00000 273 -3.1529 2.00000 274 -3.0969 2.00000 275 -3.0926 2.00000 276 -3.0701 2.00000 277 -3.0080 2.00000 278 -2.9348 2.00000 279 -2.9344 2.00000 280 -2.9115 2.00000 281 -0.0726 0.00000 282 -0.0406 0.00000 283 0.5439 0.00000 284 0.7161 0.00000 285 0.7489 0.00000 286 0.9014 0.00000 287 0.9255 0.00000 288 1.2248 0.00000 289 1.6103 0.00000 290 1.7072 0.00000 291 1.7243 0.00000 292 1.7712 0.00000 293 1.8658 0.00000 294 1.8907 0.00000 295 1.9786 0.00000 296 2.0799 0.00000 297 2.1200 0.00000 298 2.1462 0.00000 299 2.2269 0.00000 300 2.3495 0.00000 301 2.3741 0.00000 302 2.4231 0.00000 303 2.5127 0.00000 304 2.5573 0.00000 305 2.5897 0.00000 306 2.6387 0.00000 307 2.6913 0.00000 308 2.6933 0.00000 309 2.7744 0.00000 310 2.7998 0.00000 311 2.8316 0.00000 312 2.8968 0.00000 313 2.9197 0.00000 314 3.0072 0.00000 315 3.0295 0.00000 316 3.0959 0.00000 317 3.1732 0.00000 318 3.1734 0.00000 319 3.2191 0.00000 320 3.2328 0.00000 321 3.2384 0.00000 322 3.2636 0.00000 323 3.2777 0.00000 324 3.3634 0.00000 325 3.4001 0.00000 326 3.4262 0.00000 327 3.4615 0.00000 328 3.4795 0.00000 329 3.5339 0.00000 330 3.5918 0.00000 331 3.6079 0.00000 332 3.6518 0.00000 333 3.6711 0.00000 334 3.7350 0.00000 335 3.7603 0.00000 336 3.7620 0.00000 337 3.7760 0.00000 338 3.8060 0.00000 339 3.8103 0.00000 340 3.8213 0.00000 341 3.8711 0.00000 342 3.9102 0.00000 343 3.9132 0.00000 344 3.9323 0.00000 345 3.9748 0.00000 346 4.0568 0.00000 347 4.0598 0.00000 348 4.0975 0.00000 349 4.1151 0.00000 350 4.1220 0.00000 351 4.1651 0.00000 352 4.1707 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.522 -1.095 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.095 -1.336 0.000 0.003 -0.002 0.000 0.003 -0.001 0.000 0.000 -18.262 -0.000 0.000 -17.963 -0.000 0.000 0.001 0.003 -0.000 -18.267 0.007 -0.000 -17.968 0.007 -0.001 -0.002 0.000 0.007 -18.259 0.000 0.007 -17.960 0.000 0.000 -17.963 -0.000 0.000 -17.661 -0.000 0.000 0.001 0.003 -0.000 -17.968 0.007 -0.000 -17.666 0.007 -0.001 -0.001 0.000 0.007 -17.960 0.000 0.007 -17.658 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.000 -0.000 0.002 0.000 0.000 0.002 0.000 0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.006 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.021 0.000 -0.048 0.021 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.195 0.000 -0.224 0.087 0.000 0.190 -0.073 0.000 0.000 -0.009 0.008 0.001 0.000 0.000 3.142 0.000 0.000 -1.131 0.000 0.000 0.056 -0.039 0.000 0.000 0.000 0.047 -0.224 0.000 2.600 0.367 0.000 -0.654 -0.295 0.000 0.000 -0.038 0.005 0.008 -0.021 0.087 0.000 0.367 3.169 0.000 -0.295 -1.137 0.000 0.000 -0.015 -0.026 -0.026 0.000 0.000 -1.131 0.000 0.000 1.130 0.000 0.000 -0.049 0.032 0.000 0.000 0.000 -0.048 0.190 0.000 -0.654 -0.295 0.000 0.716 0.226 0.000 0.000 0.029 -0.003 -0.007 0.021 -0.073 0.000 -0.295 -1.137 0.000 0.226 1.115 0.000 0.000 0.012 0.020 0.025 0.000 0.000 0.056 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.039 0.000 0.000 0.032 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.009 0.000 -0.038 -0.015 0.000 0.029 0.012 0.000 0.000 0.005 -0.001 -0.001 -0.004 0.008 0.000 0.005 -0.026 0.000 -0.003 0.020 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.008 -0.026 0.000 -0.007 0.025 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130519 Edisp (eV): -9.52806 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127405.60719126710.84544************ 0.00000 0.00000 711.03540 Hartree136413.02634136405.45210************ -0.00000 -0.00000 440.38687 E(xc) -2505.60079 -2509.44474 -2506.59937 -0.00000 -0.00000 2.14050 Local ************************254692.51636 0.00000 0.00000 -1101.68596 n-local -683.15702 -691.96747 -680.67870 0.00000 -0.00000 -2.76651 augment 154.46146 170.07662 155.97181 -0.00000 0.00000 -2.64581 Kinetic 10155.82973 10374.74514 10178.35044 0.00000 0.00000 -46.97042 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.70938 -11.20890 -8.36080 -0.00000 -0.00000 0.41616 ------------------------------------------------------------------------------------- Total -5.21430 -5.79890 -3.77620 0.00000 0.00000 -0.08978 in kB -2.16764 -2.41066 -1.56980 0.00000 0.00000 -0.03732 external pressure = -2.05 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.601E+02 -.357E-11 0.133E+04 0.596E+02 0.134E-13 -.133E+04 0.580E+00 0.000E+00 -.136E+01 -.428E-02 -.459E-12 -.469E-04 -.509E+02 0.523E-11 0.873E+03 0.504E+02 0.157E-13 -.870E+03 0.526E+00 0.000E+00 -.317E+01 -.405E-03 -.282E-12 0.251E-02 0.862E+02 -.654E+02 0.668E+03 -.864E+02 0.650E+02 -.666E+03 0.131E+00 0.410E+00 -.240E+01 -.921E-03 0.718E-03 0.648E-03 0.862E+02 0.654E+02 0.668E+03 -.864E+02 -.650E+02 -.666E+03 0.131E+00 -.410E+00 -.240E+01 -.921E-03 -.718E-03 0.648E-03 -.828E+02 0.864E-12 0.773E+03 0.825E+02 -.133E-14 -.773E+03 0.329E+00 0.000E+00 -.605E+00 0.152E-02 0.110E-11 -.431E-05 -.605E+02 0.102E-11 0.135E+04 0.592E+02 -.329E-13 -.134E+04 0.131E+01 0.000E+00 -.255E+01 -.129E-02 -.677E-12 -.503E-02 -.609E+01 -.444E+02 0.135E+04 0.723E+01 0.448E+02 -.135E+04 -.104E+01 -.438E+00 -.306E+01 -.665E-03 0.218E-02 -.507E-02 -.609E+01 0.444E+02 0.135E+04 0.723E+01 -.448E+02 -.135E+04 -.104E+01 0.438E+00 -.306E+01 -.665E-03 -.218E-02 -.507E-02 -.470E+01 0.213E+02 0.230E+03 0.442E+01 -.206E+02 -.229E+03 0.297E+00 -.648E+00 -.109E+01 0.129E-03 -.793E-04 -.646E-03 -.470E+01 -.213E+02 0.230E+03 0.442E+01 0.206E+02 -.229E+03 0.297E+00 0.648E+00 -.109E+01 0.129E-03 0.793E-04 -.646E-03 -.139E+02 0.640E+01 -.130E+03 0.139E+02 -.579E+01 0.132E+03 0.668E-01 -.598E+00 -.191E+01 0.611E-03 -.140E-02 0.185E-02 -.139E+02 -.640E+01 -.130E+03 0.139E+02 0.579E+01 0.132E+03 0.668E-01 0.598E+00 -.191E+01 0.611E-03 0.140E-02 0.185E-02 0.113E+02 0.237E-12 -.152E+03 -.116E+02 0.889E-15 0.153E+03 0.295E+00 0.000E+00 -.155E+01 0.293E-03 -.536E-12 0.108E-02 0.530E+01 0.517E-12 -.136E+03 -.494E+01 0.311E-14 0.137E+03 -.351E+00 0.000E+00 -.122E+01 -.136E-02 0.392E-12 0.198E-02 -.708E+00 0.195E+02 -.151E+03 0.439E+00 -.194E+02 0.153E+03 0.263E+00 -.120E+00 -.189E+01 -.524E-03 -.473E-03 0.760E-03 -.708E+00 -.195E+02 -.151E+03 0.439E+00 0.194E+02 0.153E+03 0.263E+00 0.120E+00 -.189E+01 -.524E-03 0.473E-03 0.760E-03 0.614E+01 0.268E+02 0.790E+02 -.637E+01 -.289E+02 -.749E+02 0.251E+00 0.207E+01 -.416E+01 -.741E-03 0.330E-03 0.361E-02 0.614E+01 -.268E+02 0.790E+02 -.637E+01 0.289E+02 -.749E+02 0.251E+00 -.207E+01 -.416E+01 -.741E-03 -.330E-03 0.361E-02 -.342E+01 0.131E+02 0.109E+03 0.471E+01 -.138E+02 -.108E+03 -.128E+01 0.653E+00 -.557E+00 -.302E-02 -.290E-02 0.633E-02 -.342E+01 -.131E+02 0.109E+03 0.471E+01 0.138E+02 -.108E+03 -.128E+01 -.653E+00 -.557E+00 -.302E-02 0.290E-02 0.633E-02 0.224E+02 0.433E+02 -.860E+03 -.208E+02 -.438E+02 0.867E+03 -.166E+01 0.522E+00 -.682E+01 0.259E-02 -.518E-03 0.105E-02 0.224E+02 -.433E+02 -.860E+03 -.208E+02 0.438E+02 0.867E+03 -.166E+01 -.522E+00 -.682E+01 0.259E-02 0.518E-03 0.105E-02 -.826E+01 0.158E+02 -.845E+03 0.904E+01 -.145E+02 0.853E+03 -.810E+00 -.133E+01 -.776E+01 -.504E-02 -.482E-02 0.378E-02 -.826E+01 -.158E+02 -.845E+03 0.904E+01 0.145E+02 0.853E+03 -.810E+00 0.133E+01 -.776E+01 -.504E-02 0.482E-02 0.378E-02 0.117E+02 -.280E-11 0.866E+03 -.116E+02 -.165E-13 -.866E+03 -.164E+00 0.000E+00 0.125E+00 -.326E-03 -.386E-13 0.344E-02 -.638E+02 0.374E-11 0.287E+03 0.639E+02 0.493E-15 -.287E+03 -.134E+00 0.000E+00 -.784E+00 0.856E-04 0.165E-11 0.159E-02 -.487E+02 -.546E+02 0.622E+03 0.491E+02 0.548E+02 -.621E+03 -.334E+00 -.234E+00 -.694E+00 0.192E-03 0.842E-03 -.247E-02 -.487E+02 0.546E+02 0.622E+03 0.491E+02 -.548E+02 -.621E+03 -.334E+00 0.234E+00 -.694E+00 0.192E-03 -.842E-03 -.247E-02 0.129E+02 0.720E-12 0.100E+04 -.124E+02 -.885E-15 -.100E+04 -.616E+00 0.000E+00 0.569E+00 0.382E-02 0.270E-12 -.896E-02 0.281E+02 -.617E-11 0.110E+04 -.286E+02 0.710E-14 -.110E+04 0.554E+00 0.000E+00 0.613E+00 0.211E-02 0.864E-12 -.298E-02 0.483E+02 -.329E+02 0.110E+04 -.488E+02 0.332E+02 -.110E+04 0.531E+00 -.408E+00 0.103E+01 0.151E-02 0.334E-02 -.665E-02 0.483E+02 0.329E+02 0.110E+04 -.488E+02 -.332E+02 -.110E+04 0.531E+00 0.408E+00 0.103E+01 0.151E-02 -.334E-02 -.665E-02 -.145E+03 -.136E+03 -.143E+03 0.171E+03 0.164E+03 0.161E+03 -.262E+02 -.283E+02 -.184E+02 -.652E-02 0.127E-01 0.792E-02 -.145E+03 0.136E+03 -.143E+03 0.171E+03 -.164E+03 0.161E+03 -.262E+02 0.283E+02 -.184E+02 -.652E-02 -.127E-01 0.792E-02 -.128E+03 0.246E+03 -.303E+02 0.155E+03 -.282E+03 0.362E+02 -.272E+02 0.358E+02 -.585E+01 -.721E-02 -.115E-02 0.140E-02 -.128E+03 -.246E+03 -.303E+02 0.155E+03 0.282E+03 0.362E+02 -.272E+02 -.358E+02 -.585E+01 -.721E-02 0.115E-02 0.140E-02 0.234E+03 0.655E+02 -.131E+03 -.277E+03 -.723E+02 0.147E+03 0.425E+02 0.683E+01 -.161E+02 -.379E-02 0.450E-02 0.486E-02 0.234E+03 -.655E+02 -.131E+03 -.277E+03 0.723E+02 0.147E+03 0.425E+02 -.683E+01 -.161E+02 -.379E-02 -.450E-02 0.486E-02 -.878E+02 -.200E+03 -.851E+02 0.102E+03 0.238E+03 0.967E+02 -.139E+02 -.381E+02 -.117E+02 0.174E-02 -.436E-03 0.658E-02 -.878E+02 0.200E+03 -.851E+02 0.102E+03 -.238E+03 0.967E+02 -.139E+02 0.381E+02 -.117E+02 0.174E-02 0.436E-03 0.658E-02 -.553E+02 0.216E+03 -.587E+02 0.622E+02 -.256E+03 0.700E+02 -.686E+01 0.402E+02 -.113E+02 0.122E-03 -.460E-02 0.101E-01 -.553E+02 -.216E+03 -.587E+02 0.622E+02 0.256E+03 0.700E+02 -.686E+01 -.402E+02 -.113E+02 0.122E-03 0.460E-02 0.101E-01 0.199E+03 -.386E+02 0.116E+02 -.237E+03 0.511E+02 -.451E+01 0.372E+02 -.125E+02 -.712E+01 -.226E-02 -.126E-01 0.741E-02 0.199E+03 0.386E+02 0.116E+02 -.237E+03 -.511E+02 -.451E+01 0.372E+02 0.125E+02 -.712E+01 -.226E-02 0.126E-01 0.741E-02 0.167E+02 -.185E+02 0.610E+03 -.220E+02 0.289E+02 -.643E+03 0.527E+01 -.104E+02 0.329E+02 -.473E-04 0.106E-02 -.278E-03 0.167E+02 0.185E+02 0.610E+03 -.220E+02 -.289E+02 -.643E+03 0.527E+01 0.104E+02 0.329E+02 -.473E-04 -.106E-02 -.278E-03 -.691E+02 0.176E+02 0.654E+03 0.771E+02 -.165E+02 -.695E+03 -.793E+01 -.113E+01 0.413E+02 -.270E-02 -.786E-02 0.597E-02 -.691E+02 -.176E+02 0.654E+03 0.771E+02 0.165E+02 -.695E+03 -.793E+01 0.113E+01 0.413E+02 -.270E-02 0.786E-02 0.597E-02 0.129E+03 0.297E-11 -.169E+03 -.922E+02 -.177E-13 0.185E+03 -.365E+02 0.000E+00 -.155E+02 0.631E-02 0.183E-11 -.499E-05 -.372E+02 0.436E+02 0.629E+03 0.597E+02 -.264E+02 -.635E+03 -.225E+02 -.172E+02 0.597E+01 -.960E-02 -.115E-01 -.114E-02 -.372E+02 -.436E+02 0.629E+03 0.597E+02 0.264E+02 -.635E+03 -.225E+02 0.172E+02 0.597E+01 -.960E-02 0.115E-01 -.114E-02 -.188E+03 -.112E+03 -.223E+03 0.211E+03 0.110E+03 0.260E+03 -.225E+02 0.243E+01 -.366E+02 0.108E-02 0.232E-02 0.147E-02 -.188E+03 0.112E+03 -.223E+03 0.211E+03 -.110E+03 0.260E+03 -.225E+02 -.243E+01 -.366E+02 0.108E-02 -.232E-02 0.147E-02 -.189E+02 0.156E+03 -.307E+03 -.101E+02 -.149E+03 0.332E+03 0.289E+02 -.739E+01 -.251E+02 -.721E-03 -.302E-02 0.104E-02 -.189E+02 -.156E+03 -.307E+03 -.101E+02 0.149E+03 0.332E+03 0.289E+02 0.739E+01 -.251E+02 -.721E-03 0.302E-02 0.104E-02 0.489E+02 0.677E+02 0.539E+03 -.590E+02 -.429E+02 -.555E+03 0.101E+02 -.248E+02 0.159E+02 0.793E-02 -.677E-02 0.739E-02 0.489E+02 -.677E+02 0.539E+03 -.590E+02 0.429E+02 -.555E+03 0.101E+02 0.248E+02 0.159E+02 0.793E-02 0.677E-02 0.739E-02 0.721E+02 -.249E+03 -.643E+03 -.822E+02 0.284E+03 0.631E+03 0.101E+02 -.343E+02 0.120E+02 -.871E-02 -.102E-01 0.532E-02 0.721E+02 0.249E+03 -.643E+03 -.822E+02 -.284E+03 0.631E+03 0.101E+02 0.343E+02 0.120E+02 -.871E-02 0.102E-01 0.532E-02 0.133E+03 0.288E+03 -.749E+03 -.149E+03 -.321E+03 0.743E+03 0.161E+02 0.336E+02 0.626E+01 0.112E-02 0.120E-02 0.149E-02 0.133E+03 -.288E+03 -.749E+03 -.149E+03 0.321E+03 0.743E+03 0.161E+02 -.336E+02 0.626E+01 0.112E-02 -.120E-02 0.149E-02 -.263E+03 0.220E+02 -.654E+03 0.299E+03 -.170E+02 0.641E+03 -.362E+02 -.499E+01 0.134E+02 0.918E-03 0.190E-02 0.120E-02 -.263E+03 -.220E+02 -.654E+03 0.299E+03 0.170E+02 0.641E+03 -.362E+02 0.499E+01 0.134E+02 0.918E-03 -.190E-02 0.120E-02 0.186E+03 -.196E+03 -.721E+03 -.207E+03 0.224E+03 0.712E+03 0.209E+02 -.278E+02 0.843E+01 0.561E-02 0.378E-02 -.886E-03 0.186E+03 0.196E+03 -.721E+03 -.207E+03 -.224E+03 0.712E+03 0.209E+02 0.278E+02 0.843E+01 0.561E-02 -.378E-02 -.886E-03 0.131E+03 0.221E+03 -.659E+03 -.148E+03 -.248E+03 0.648E+03 0.168E+02 0.265E+02 0.110E+02 -.308E-02 -.865E-02 0.360E-02 0.131E+03 -.221E+03 -.659E+03 -.148E+03 0.248E+03 0.648E+03 0.168E+02 -.265E+02 0.110E+02 -.308E-02 0.865E-02 0.360E-02 -.280E+03 0.561E+02 -.750E+03 0.320E+03 -.635E+02 0.745E+03 -.401E+02 0.745E+01 0.483E+01 -.115E-01 -.112E-02 0.278E-02 -.280E+03 -.561E+02 -.750E+03 0.320E+03 0.635E+02 0.745E+03 -.401E+02 -.745E+01 0.483E+01 -.115E-01 0.112E-02 0.278E-02 0.119E+01 0.489E+02 -.125E+04 0.329E+01 -.476E+02 0.131E+04 -.450E+01 -.124E+01 -.531E+02 0.294E-02 -.510E-02 0.473E-02 0.119E+01 -.489E+02 -.125E+04 0.329E+01 0.476E+02 0.131E+04 -.450E+01 0.124E+01 -.531E+02 0.294E-02 0.510E-02 0.473E-02 0.346E+02 0.193E+02 -.125E+04 -.422E+02 -.199E+02 0.130E+04 0.764E+01 0.648E+00 -.536E+02 -.272E-02 -.284E-02 0.474E-02 0.346E+02 -.193E+02 -.125E+04 -.422E+02 0.199E+02 0.130E+04 0.764E+01 -.648E+00 -.536E+02 -.272E-02 0.284E-02 0.474E-02 -.127E+03 0.333E-12 -.589E+03 0.956E+02 0.345E-13 0.571E+03 0.313E+02 0.000E+00 0.181E+02 -.129E-01 0.173E-11 0.227E-01 0.138E+03 0.108E-11 -.259E+03 -.103E+03 -.290E-13 0.268E+03 -.356E+02 0.000E+00 -.852E+01 0.582E-03 -.312E-11 0.167E-02 -.146E+03 0.227E-12 -.570E+03 0.116E+03 0.650E-14 0.560E+03 0.305E+02 0.000E+00 0.107E+02 0.101E-01 -.170E-11 0.102E-01 -.144E+01 -.647E+02 0.901E+03 -.671E+01 0.970E+02 -.907E+03 0.815E+01 -.324E+02 0.575E+01 0.616E-02 -.304E-02 -.202E-02 -.144E+01 0.647E+02 0.901E+03 -.671E+01 -.970E+02 -.907E+03 0.815E+01 0.324E+02 0.575E+01 0.616E-02 0.304E-02 -.202E-02 0.123E+03 -.129E+03 -.568E+03 -.122E+03 0.127E+03 0.530E+03 -.110E+01 0.113E+01 0.383E+02 -.198E-02 -.165E-02 0.444E-02 0.123E+03 0.129E+03 -.568E+03 -.122E+03 -.127E+03 0.530E+03 -.110E+01 -.113E+01 0.383E+02 -.198E-02 0.165E-02 0.444E-02 0.101E+03 0.166E+03 -.545E+03 -.109E+03 -.167E+03 0.509E+03 0.797E+01 0.116E+01 0.354E+02 0.115E-02 -.866E-02 -.871E-03 0.101E+03 -.166E+03 -.545E+03 -.109E+03 0.167E+03 0.509E+03 0.797E+01 -.116E+01 0.354E+02 0.115E-02 0.866E-02 -.871E-03 0.149E+02 0.596E+01 0.862E+03 0.600E+01 0.374E+01 -.838E+03 -.209E+02 -.969E+01 -.240E+02 0.416E-02 -.489E-02 -.129E-01 0.149E+02 -.596E+01 0.862E+03 0.600E+01 -.374E+01 -.838E+03 -.209E+02 0.969E+01 -.240E+02 0.416E-02 0.489E-02 -.129E-01 0.612E+02 -.680E-12 0.275E+03 -.382E+02 0.577E-14 -.242E+03 -.229E+02 0.000E+00 -.321E+02 0.131E-02 -.220E-12 0.119E-02 -.135E+03 0.993E-13 -.947E+03 0.139E+03 -.155E-13 0.908E+03 -.458E+01 0.000E+00 0.397E+02 0.393E-01 -.190E-11 -.632E-02 0.415E+02 0.319E-12 0.875E+02 -.434E+02 -.155E-14 -.958E+02 0.184E+01 0.000E+00 0.830E+01 0.583E-03 0.208E-12 0.851E-03 0.898E+02 0.197E-12 -.921E+02 -.969E+02 -.861E-15 0.967E+02 0.711E+01 0.000E+00 -.464E+01 0.674E-03 0.240E-12 0.387E-03 0.538E+02 0.956E+01 0.149E+03 -.597E+02 -.971E+01 -.153E+03 0.582E+01 0.138E+00 0.374E+01 -.167E-03 -.103E-02 -.518E-03 0.538E+02 -.956E+01 0.149E+03 -.597E+02 0.971E+01 -.153E+03 0.582E+01 -.138E+00 0.374E+01 -.167E-03 0.103E-02 -.518E-03 -.943E+00 0.528E+02 0.307E+02 0.741E+00 -.581E+02 -.255E+02 0.182E+00 0.522E+01 -.521E+01 -.359E-03 -.927E-03 -.147E-03 -.943E+00 -.528E+02 0.307E+02 0.741E+00 0.581E+02 -.255E+02 0.182E+00 -.522E+01 -.521E+01 -.359E-03 0.927E-03 -.147E-03 -.421E+02 -.685E+01 0.731E+02 0.449E+02 0.522E+01 -.807E+02 -.275E+01 0.167E+01 0.757E+01 0.264E-03 0.171E-03 0.506E-03 -.421E+02 0.685E+01 0.731E+02 0.449E+02 -.522E+01 -.807E+02 -.275E+01 -.167E+01 0.757E+01 0.264E-03 -.171E-03 0.506E-03 0.202E+02 -.444E+02 -.187E+02 -.272E+02 0.478E+02 0.182E+02 0.706E+01 -.337E+01 0.510E+00 0.888E-04 0.291E-03 0.546E-03 0.202E+02 0.444E+02 -.187E+02 -.272E+02 -.478E+02 0.182E+02 0.706E+01 0.337E+01 0.510E+00 0.888E-04 -.291E-03 0.546E-03 -.634E+02 0.267E+02 -.681E+02 0.712E+02 -.257E+02 0.700E+02 -.777E+01 -.106E+01 -.193E+01 0.535E-03 -.800E-03 0.332E-03 -.634E+02 -.267E+02 -.681E+02 0.712E+02 0.257E+02 0.700E+02 -.777E+01 0.106E+01 -.193E+01 0.535E-03 0.800E-03 0.332E-03 -.517E+01 0.509E+02 0.530E+02 0.455E+01 -.547E+02 -.604E+02 0.656E+00 0.377E+01 0.733E+01 -.266E-03 -.620E-03 0.293E-03 -.517E+01 -.509E+02 0.530E+02 0.455E+01 0.547E+02 -.604E+02 0.656E+00 -.377E+01 0.733E+01 -.266E-03 0.620E-03 0.293E-03 0.866E+01 0.886E+02 0.977E+02 -.872E+01 -.966E+02 -.990E+02 0.832E-01 0.788E+01 0.134E+01 0.418E-03 -.946E-03 0.508E-03 0.866E+01 -.886E+02 0.977E+02 -.872E+01 0.966E+02 -.990E+02 0.832E-01 -.788E+01 0.134E+01 0.418E-03 0.946E-03 0.508E-03 -.151E+02 0.284E+01 0.140E+02 0.186E+02 -.164E+01 -.794E+01 -.349E+01 -.121E+01 -.598E+01 0.170E-03 -.112E-02 0.370E-03 -.151E+02 -.284E+01 0.140E+02 0.186E+02 0.164E+01 -.794E+01 -.349E+01 0.121E+01 -.598E+01 0.170E-03 0.112E-02 0.370E-03 -.356E+02 0.248E-13 -.218E+03 0.365E+02 -.123E-14 0.227E+03 -.840E+00 0.000E+00 -.849E+01 -.144E-02 0.360E-12 0.818E-03 -.934E+02 -.294E-12 -.543E+02 0.101E+03 0.235E-14 0.508E+02 -.774E+01 0.000E+00 0.362E+01 0.190E-03 0.184E-12 0.129E-02 0.439E+02 0.292E-12 0.529E+02 -.467E+02 -.130E-14 -.605E+02 0.276E+01 0.000E+00 0.762E+01 0.494E-04 -.376E-12 0.437E-03 -.396E+02 0.284E-12 -.180E+03 0.405E+02 0.178E-14 0.187E+03 -.891E+00 0.000E+00 -.697E+01 0.102E-02 -.357E-12 0.217E-03 0.933E+02 0.372E-12 -.115E+03 -.100E+03 0.136E-14 0.121E+03 0.667E+01 0.000E+00 -.522E+01 -.688E-04 -.413E-12 0.313E-03 -.106E+03 0.103E-12 -.544E+02 0.113E+03 -.179E-14 0.508E+02 -.769E+01 0.000E+00 0.363E+01 -.962E-04 -.178E-12 0.933E-03 -.505E+02 0.220E+02 0.965E+02 0.556E+02 -.244E+02 -.927E+02 -.508E+01 0.235E+01 -.381E+01 0.161E-03 -.129E-03 -.633E-03 -.505E+02 -.220E+02 0.965E+02 0.556E+02 0.244E+02 -.927E+02 -.508E+01 -.235E+01 -.381E+01 0.161E-03 0.129E-03 -.633E-03 0.200E+02 0.491E+02 0.193E+03 -.221E+02 -.553E+02 -.197E+03 0.211E+01 0.611E+01 0.398E+01 0.258E-03 -.327E-03 -.598E-03 0.200E+02 -.491E+02 0.193E+03 -.221E+02 0.553E+02 -.197E+03 0.211E+01 -.611E+01 0.398E+01 0.258E-03 0.327E-03 -.598E-03 0.630E+02 -.193E+02 -.164E+03 -.698E+02 0.175E+02 0.169E+03 0.671E+01 0.185E+01 -.431E+01 -.249E-03 -.186E-03 0.717E-03 0.630E+02 0.193E+02 -.164E+03 -.698E+02 -.175E+02 0.169E+03 0.671E+01 -.185E+01 -.431E+01 -.249E-03 0.186E-03 0.717E-03 -.923E+01 -.464E+02 -.163E+03 0.149E+02 0.498E+02 0.166E+03 -.572E+01 -.341E+01 -.390E+01 0.101E-03 -.641E-04 0.527E-03 -.923E+01 0.464E+02 -.163E+03 0.149E+02 -.498E+02 0.166E+03 -.572E+01 0.341E+01 -.390E+01 0.101E-03 0.641E-04 0.527E-03 0.435E+02 0.152E+02 -.191E+03 -.480E+02 -.125E+02 0.197E+03 0.445E+01 -.268E+01 -.633E+01 0.575E-03 -.962E-03 0.138E-03 0.435E+02 -.152E+02 -.191E+03 -.480E+02 0.125E+02 0.197E+03 0.445E+01 0.268E+01 -.633E+01 0.575E-03 0.962E-03 0.138E-03 -.116E+02 0.501E+02 -.133E+03 0.172E+02 -.533E+02 0.135E+03 -.560E+01 0.318E+01 -.211E+01 0.624E-03 -.879E-03 0.463E-03 -.116E+02 -.501E+02 -.133E+03 0.172E+02 0.533E+02 0.135E+03 -.560E+01 -.318E+01 -.211E+01 0.624E-03 0.879E-03 0.463E-03 0.176E+02 0.695E+02 0.167E+03 -.189E+02 -.771E+02 -.169E+03 0.127E+01 0.756E+01 0.170E+01 0.353E-03 -.102E-03 -.107E-02 0.176E+02 -.695E+02 0.167E+03 -.189E+02 0.771E+02 -.169E+03 0.127E+01 -.756E+01 0.170E+01 0.353E-03 0.102E-03 -.107E-02 0.457E+02 -.370E+02 0.197E+03 -.501E+02 0.418E+02 -.202E+03 0.440E+01 -.489E+01 0.435E+01 0.921E-04 0.123E-03 -.136E-02 0.457E+02 0.370E+02 0.197E+03 -.501E+02 -.418E+02 -.202E+03 0.440E+01 0.489E+01 0.435E+01 0.921E-04 -.123E-03 -.136E-02 -.170E+02 -.575E-12 0.146E+03 0.198E+02 -.111E-14 -.153E+03 -.277E+01 0.000E+00 0.678E+01 0.517E-04 -.134E-13 0.108E-03 0.648E+02 0.549E-12 -.206E+03 -.723E+02 -.149E-15 0.209E+03 0.756E+01 0.000E+00 -.385E+01 0.816E-03 -.287E-12 0.926E-03 0.848E+02 0.107E-11 0.520E+02 -.931E+02 0.466E-14 -.526E+02 0.822E+01 0.000E+00 0.557E+00 -.201E-03 0.569E-13 0.639E-04 -.805E+02 -.142E-13 -.210E+03 0.868E+02 0.575E-15 0.216E+03 -.631E+01 0.000E+00 -.570E+01 0.144E-02 -.230E-12 -.148E-02 ----------------------------------------------------------------------------------------------- 0.661E+02 -.327E-10 0.130E+03 0.128E-12 -.216E-12 -.728E-11 -.661E+02 0.000E+00 -.130E+03 -.145E-01 0.143E-11 0.163E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.95477 8.02780 1.53924 -0.002290 0.000000 0.000480 4.45586 8.02780 4.07293 0.005068 0.000000 -0.000661 5.58685 13.20200 4.56610 0.003575 -0.002989 0.008317 5.58685 2.85360 4.56610 0.003575 0.002989 0.008317 0.02046 0.00000 4.20615 0.001965 0.000000 -0.004503 3.41188 0.00000 1.34521 0.001190 0.000000 0.000832 2.87257 4.94975 2.17696 0.002738 0.001206 0.003140 2.87257 11.10585 2.17696 0.002738 -0.001206 0.003140 8.87652 12.17470 3.26221 0.003585 -0.001055 -0.007651 8.87652 3.88090 3.26221 0.003585 0.001055 -0.007651 1.39770 12.19538 7.97941 0.001327 0.003733 0.001594 1.39770 3.86022 7.97941 0.001327 -0.003733 0.001594 8.39317 0.00000 8.23255 -0.003748 0.000000 0.001857 3.45958 8.02780 7.97316 0.007695 0.000000 -0.000812 6.16888 11.79359 8.21087 0.005273 0.008143 0.003132 6.16888 4.26201 8.21087 0.005273 -0.008143 0.003132 8.53427 13.35098 6.15809 0.004885 -0.007048 0.012894 8.53427 2.70462 6.15809 0.004885 0.007048 0.012894 3.78851 10.75281 5.93855 -0.004783 0.003696 0.006301 3.78851 5.30279 5.93855 -0.004783 -0.003696 0.006301 8.52434 13.28421 9.90538 -0.006918 0.000784 -0.014692 8.52434 2.77139 9.90538 -0.006918 -0.000784 -0.014692 3.56941 10.76259 9.81413 0.000210 -0.003472 -0.021955 3.56941 5.29301 9.81413 0.000210 0.003472 -0.021955 1.38046 8.02780 2.77123 -0.000133 0.000000 0.001743 7.55509 8.02780 4.89791 0.000896 0.000000 -0.004464 2.76509 14.11967 3.69379 -0.001092 -0.000854 -0.000812 2.76509 1.93593 3.69379 -0.001092 0.000854 -0.000812 6.45127 0.00000 2.00115 -0.006005 0.000000 0.008511 0.40952 0.00000 1.02788 -0.003432 0.000000 -0.004961 5.69199 5.71284 1.17166 0.000819 -0.002766 0.003358 5.69199 10.34276 1.17166 0.000819 0.002766 0.003358 4.76239 11.65027 6.59719 0.009579 -0.010749 -0.003453 4.76239 4.40533 6.59719 0.009579 0.010749 -0.003453 9.50046 12.28109 6.44653 0.017304 -0.004694 -0.003019 9.50046 3.77451 6.44653 0.017304 0.004694 -0.003019 7.19551 13.04639 6.66395 -0.025556 0.003189 -0.009840 7.19551 3.00921 6.66395 -0.025556 -0.003189 -0.009840 9.03162 14.67981 6.61276 -0.002143 0.006353 -0.014358 9.03162 1.37579 6.61276 -0.002143 -0.006353 -0.014358 3.94955 9.35540 6.39577 0.008844 -0.003195 -0.006940 3.94955 6.70020 6.39577 0.008844 0.003195 -0.006940 2.38543 11.23747 6.19051 -0.014456 0.007750 0.007423 2.38543 4.81813 6.19051 -0.014456 -0.007750 0.007423 8.42363 13.47689 4.63030 -0.005980 0.013683 0.017095 8.42363 2.57871 4.63030 -0.005980 -0.013683 0.017095 4.03691 10.78244 4.45923 0.009450 -0.000646 -0.000058 4.03691 5.27316 4.45923 0.009450 0.000646 -0.000058 1.48163 8.02780 7.12717 -0.009193 0.000000 -0.002160 7.80800 10.48656 3.19007 0.020952 0.012681 0.001608 7.80800 5.56904 3.19007 0.020952 -0.012681 0.001608 2.08832 14.03476 7.10917 0.002979 -0.003804 0.000426 2.08832 2.02084 7.10917 0.002979 0.003804 0.000426 7.31987 10.12217 7.51086 0.000978 0.004607 -0.000574 7.31987 5.93343 7.51086 0.000978 -0.004607 -0.000574 0.80743 10.99480 4.00942 -0.010553 0.006529 -0.016403 0.80743 5.06080 4.00942 -0.010553 -0.006529 -0.016403 2.97872 11.99345 9.15569 0.007325 -0.003304 0.011693 2.97872 4.06215 9.15569 0.007325 0.003304 0.011693 7.75034 12.07044 9.43464 -0.004763 -0.007719 0.019217 7.75034 3.98516 9.43464 -0.004763 0.007719 0.019217 0.24587 13.24551 9.21167 0.011998 0.001220 0.003382 0.24587 2.81009 9.21167 0.011998 -0.001220 0.003382 7.77434 14.50778 9.37974 -0.000136 -0.002105 0.017657 7.77434 1.54782 9.37974 -0.000136 0.002105 0.017657 2.85630 9.56779 9.14922 -0.008283 0.001093 -0.000003 2.85630 6.48781 9.14922 -0.008283 -0.001093 -0.000003 5.00620 10.70883 9.42380 -0.000545 -0.003790 0.005831 5.00620 5.34677 9.42380 -0.000545 0.003790 0.005831 8.64445 13.32846 11.34012 -0.009938 0.001269 -0.030335 8.64445 2.72714 11.34012 -0.009938 -0.001269 -0.030335 3.36399 10.74496 11.23545 -0.000842 -0.001186 0.012006 3.36399 5.31064 11.23545 -0.000842 0.001186 0.012006 5.35714 8.02780 8.68656 -0.009746 0.000000 -0.021612 6.51222 0.00000 7.33200 -0.002347 0.000000 -0.000004 0.74230 0.00000 8.82432 -0.005922 0.000000 -0.017066 0.58719 2.95840 2.00771 -0.010303 0.007515 -0.005249 0.58719 13.09720 2.00771 -0.010303 -0.007515 -0.005249 5.28602 13.62563 8.71673 0.003303 -0.003726 -0.001342 5.28602 2.42997 8.71673 0.003303 0.003726 -0.001342 0.42920 10.39305 8.63335 0.000062 -0.004006 -0.000665 0.42920 5.66255 8.63335 0.000062 0.004006 -0.000665 7.28530 3.11785 2.07163 -0.001782 0.002318 0.005332 7.28530 12.93775 2.07163 -0.001782 -0.002318 0.005332 5.33430 0.00000 4.82033 0.004243 0.000000 -0.001184 0.92164 0.00000 11.40709 -0.010295 0.000000 -0.000008 1.24912 8.02780 6.18672 -0.000656 0.000000 -0.005856 0.65338 8.02780 7.63538 -0.004035 0.000000 0.014077 6.95697 10.44952 2.64843 -0.016217 -0.004091 -0.015376 6.95697 5.60608 2.64843 -0.016217 0.004091 -0.015376 7.76726 9.77130 3.88546 0.003413 -0.017393 0.008688 7.76726 6.28430 3.88546 0.003413 0.017393 0.008688 2.39020 13.84476 6.19886 0.001110 -0.001862 -0.001121 2.39020 2.21084 6.19886 0.001110 0.001862 -0.001121 1.19793 14.45544 7.00904 0.000955 -0.001745 0.001171 1.19793 1.60016 7.00904 0.000955 0.001745 0.001171 8.27568 10.24010 7.71927 0.010281 0.008921 0.007293 8.27568 5.81550 7.71927 0.010281 -0.008921 0.007293 7.26554 9.68313 6.64168 0.009715 -0.001050 -0.002502 7.26554 6.37247 6.64168 0.009715 0.001050 -0.002502 0.80314 10.02243 3.85393 0.000316 -0.014657 -0.001366 0.80314 6.03317 3.85393 0.000316 0.014657 -0.001366 1.32056 11.14743 4.86985 0.009406 0.009487 0.019214 1.32056 4.90817 4.86985 0.009406 -0.009487 0.019214 5.47420 8.02780 9.65063 0.014292 0.000000 -0.006964 6.24119 8.02780 8.29012 -0.000215 0.000000 0.009224 6.16293 0.00000 6.41604 0.004640 0.000000 -0.006725 0.88654 0.00000 9.82275 -0.014277 0.000000 0.005272 5.73586 0.00000 7.91614 0.005729 0.000000 0.009566 1.61996 0.00000 8.41593 0.014804 0.000000 0.004545 1.34515 2.59937 2.57729 0.005960 -0.004392 0.003951 1.34515 13.45623 2.57729 0.005960 0.004392 0.003951 0.31452 2.14684 1.49636 -0.001251 -0.003596 -0.003682 0.31452 13.90876 1.49636 -0.001251 0.003596 -0.003682 4.49937 13.41348 9.26366 0.006974 -0.004967 -0.001517 4.49937 2.64212 9.26366 0.006974 0.004967 -0.001517 6.00433 14.06072 9.24810 -0.010397 -0.008689 -0.004161 6.00433 1.99488 9.24810 -0.010397 0.008689 -0.004161 9.51588 10.70709 9.40815 -0.000267 -0.002004 -0.002378 9.51588 5.34851 9.40815 -0.000267 0.002004 -0.002378 1.26844 9.92625 8.97039 0.001186 0.006014 0.001256 1.26844 6.12935 8.97039 0.001186 -0.006014 0.001256 7.11060 2.17122 1.84161 -0.002465 0.000043 0.001794 7.11060 13.88438 1.84161 -0.002465 -0.000043 0.001794 6.72556 3.71344 1.51674 -0.004386 -0.000575 -0.004539 6.72556 12.34216 1.51674 -0.004386 0.000575 -0.004539 5.68777 0.00000 3.88542 -0.004885 0.000000 0.002302 0.06910 0.00000 11.87366 -0.006941 0.000000 -0.008666 4.36059 0.00000 4.73262 -0.004363 0.000000 -0.001165 1.62446 0.00000 12.07299 -0.014928 0.000000 0.008842 ----------------------------------------------------------------------------------- total drift: -0.006228 -0.000000 0.009730 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4788568831 eV energy without entropy= -680.4788568831 energy(sigma->0) = -680.47885688 d Force = 0.3671523E-03[ 0.284E-03, 0.450E-03] d Energy = 0.3685915E-03-0.144E-05 d Force = 0.8844328E-01[ 0.888E-01, 0.881E-01] d Ewald = 0.8844325E-01 0.346E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000369 1 .order -0.000367 -0.000450 -0.000284 (g-gl).g = 0.147E-02 g.g = 0.225E-02 gl.gl = 0.311E-02 g(Force) = 0.225E-02 g(Stress)= 0.000E+00 ortho = 0.312E-03 gamma = 0.47102 trial = 0.18791 opt step = 0.50819 (harmonic = 0.50819) maximal distance =0.00281108 next E = -680.479097 (d E = -0.00061) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2871527E-03 (-0.1238040E-01) number of electron 559.9999996 magnetization augmentation part 34.9619628 magnetization free energy = -0.670951088647E+03 energy without entropy= -0.670951088647E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2289048E-03 (-0.2658040E-03) number of electron 559.9999996 magnetization augmentation part 34.9616543 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0187 1.0187 free energy = -0.670951317552E+03 energy without entropy= -0.670951317552E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1755385E-04 (-0.7235270E-05) number of electron 559.9999996 magnetization augmentation part 34.9618473 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4581 1.0508 1.8654 free energy = -0.670951299998E+03 energy without entropy= -0.670951299998E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.3372319E-05 (-0.3946199E-05) number of electron 559.9999996 magnetization augmentation part 34.9618473 magnetization free energy = -0.670951296626E+03 energy without entropy= -0.670951296626E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1001 2 -39.8119 3 -39.5851 4 -39.5851 5 -39.9210 6 -40.5822 7 -40.4950 8 -40.4950 9 -44.2041 10 -44.2041 11 -42.4012 12 -42.4012 13 -42.3408 14 -42.3775 15 -42.3187 16 -42.3187 17 -99.0811 18 -99.0811 19 -98.7292 20 -98.7292 21 -97.1045 22 -97.1045 23 -97.2229 24 -97.2229 25 -98.1637 26 -98.3634 27 -98.1849 28 -98.1849 29 -98.0974 30 -97.5070 31 -98.1285 32 -98.1285 33 -78.2778 34 -78.2778 35 -78.5285 36 -78.5285 37 -78.5244 38 -78.5244 39 -78.6962 40 -78.6962 41 -78.2783 42 -78.2783 43 -78.4102 44 -78.4102 45 -78.9783 46 -78.9783 47 -78.2516 48 -78.2516 49 -79.4033 50 -80.2990 51 -80.2990 52 -78.9168 53 -78.9168 54 -79.0081 55 -79.0081 56 -79.9848 57 -79.9848 58 -77.0283 59 -77.0283 60 -76.8758 61 -76.8758 62 -76.8295 63 -76.8295 64 -76.9905 65 -76.9905 66 -77.2128 67 -77.2128 68 -76.9330 69 -76.9330 70 -76.1900 71 -76.1900 72 -76.2959 73 -76.2959 74 -78.5315 75 -78.6458 76 -77.9764 77 -80.2105 78 -80.2105 79 -78.1361 80 -78.1361 81 -78.5432 82 -78.5432 83 -80.3654 84 -80.3654 85 -79.5776 86 -77.9233 87 -43.4587 88 -43.2340 89 -43.3106 90 -43.3106 91 -43.5288 92 -43.5288 93 -42.7774 94 -42.7774 95 -42.4231 96 -42.4231 97 -42.3941 98 -42.3941 99 -42.8942 100 -42.8942 101 -43.6394 102 -43.6394 103 -42.6340 104 -42.6340 105 -42.3501 106 -42.4903 107 -42.3605 108 -40.8452 109 -42.5850 110 -42.2664 111 -43.2206 112 -43.2206 113 -43.4018 114 -43.4018 115 -41.7186 116 -41.7186 117 -41.4407 118 -41.4407 119 -42.1665 120 -42.1665 121 -41.3556 122 -41.3556 123 -43.6859 124 -43.6859 125 -43.7819 126 -43.7819 127 -42.9120 128 -41.7261 129 -43.4491 130 -41.9982 E-fermi : -2.6594 XC(G=0): -3.8693 alpha+bet : -3.0568 Fermi energy: -2.6594308420 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8004 2.00000 2 -33.2972 2.00000 3 -33.2171 2.00000 4 -33.2171 2.00000 5 -32.6370 2.00000 6 -32.5386 2.00000 7 -32.3277 2.00000 8 -32.3272 2.00000 9 -27.5142 2.00000 10 -27.5071 2.00000 11 -27.0997 2.00000 12 -27.0917 2.00000 13 -25.5810 2.00000 14 -25.5747 2.00000 15 -25.4483 2.00000 16 -25.4426 2.00000 17 -24.9974 2.00000 18 -24.9955 2.00000 19 -24.7887 2.00000 20 -24.7857 2.00000 21 -24.7553 2.00000 22 -24.7534 2.00000 23 -24.5033 2.00000 24 -24.5016 2.00000 25 -24.2507 2.00000 26 -24.1216 2.00000 27 -23.7425 2.00000 28 -23.7117 2.00000 29 -23.6824 2.00000 30 -23.6665 2.00000 31 -23.4051 2.00000 32 -23.3563 2.00000 33 -23.3425 2.00000 34 -23.3123 2.00000 35 -23.3077 2.00000 36 -23.2555 2.00000 37 -23.2021 2.00000 38 -23.1864 2.00000 39 -23.1014 2.00000 40 -23.0944 2.00000 41 -23.0227 2.00000 42 -22.9649 2.00000 43 -22.9029 2.00000 44 -22.8849 2.00000 45 -22.8363 2.00000 46 -22.7585 2.00000 47 -22.7552 2.00000 48 -22.7395 2.00000 49 -22.7339 2.00000 50 -22.3926 2.00000 51 -21.5039 2.00000 52 -21.4918 2.00000 53 -21.4182 2.00000 54 -21.4155 2.00000 55 -21.3809 2.00000 56 -21.3593 2.00000 57 -21.3259 2.00000 58 -21.3104 2.00000 59 -21.2615 2.00000 60 -21.2505 2.00000 61 -21.2398 2.00000 62 -21.2259 2.00000 63 -17.9920 2.00000 64 -17.8868 2.00000 65 -17.8179 2.00000 66 -17.7803 2.00000 67 -17.7644 2.00000 68 -17.6699 2.00000 69 -17.6538 2.00000 70 -17.3172 2.00000 71 -17.2410 2.00000 72 -17.1763 2.00000 73 -17.1471 2.00000 74 -16.8251 2.00000 75 -16.7795 2.00000 76 -16.7602 2.00000 77 -16.7339 2.00000 78 -16.7187 2.00000 79 -16.7100 2.00000 80 -16.6466 2.00000 81 -16.6450 2.00000 82 -16.5369 2.00000 83 -16.1639 2.00000 84 -16.1529 2.00000 85 -16.0725 2.00000 86 -16.0648 2.00000 87 -16.0386 2.00000 88 -16.0198 2.00000 89 -15.8893 2.00000 90 -15.8720 2.00000 91 -15.8505 2.00000 92 -15.8423 2.00000 93 -15.8312 2.00000 94 -15.8262 2.00000 95 -13.4776 2.00000 96 -13.3216 2.00000 97 -13.1979 2.00000 98 -13.1166 2.00000 99 -12.9956 2.00000 100 -12.8207 2.00000 101 -12.6446 2.00000 102 -12.5485 2.00000 103 -12.4059 2.00000 104 -12.3564 2.00000 105 -12.2318 2.00000 106 -12.2156 2.00000 107 -12.1892 2.00000 108 -12.0406 2.00000 109 -11.8369 2.00000 110 -11.8302 2.00000 111 -11.7361 2.00000 112 -11.6713 2.00000 113 -11.6614 2.00000 114 -11.5974 2.00000 115 -11.5378 2.00000 116 -11.3447 2.00000 117 -11.3151 2.00000 118 -11.1693 2.00000 119 -11.0940 2.00000 120 -11.0256 2.00000 121 -10.9632 2.00000 122 -10.9531 2.00000 123 -10.8907 2.00000 124 -10.8433 2.00000 125 -10.7587 2.00000 126 -10.7499 2.00000 127 -10.6990 2.00000 128 -10.6572 2.00000 129 -10.5922 2.00000 130 -10.5846 2.00000 131 -10.4965 2.00000 132 -10.4091 2.00000 133 -10.4026 2.00000 134 -10.2072 2.00000 135 -10.1639 2.00000 136 -10.0953 2.00000 137 -10.0800 2.00000 138 -10.0480 2.00000 139 -9.9564 2.00000 140 -9.9258 2.00000 141 -9.6935 2.00000 142 -9.6564 2.00000 143 -9.5474 2.00000 144 -9.4203 2.00000 145 -9.3704 2.00000 146 -9.3687 2.00000 147 -9.3485 2.00000 148 -9.2763 2.00000 149 -9.2471 2.00000 150 -8.9871 2.00000 151 -8.9672 2.00000 152 -8.9068 2.00000 153 -8.8921 2.00000 154 -8.7144 2.00000 155 -8.3999 2.00000 156 -8.3558 2.00000 157 -8.3454 2.00000 158 -8.3163 2.00000 159 -8.2186 2.00000 160 -8.1639 2.00000 161 -8.0517 2.00000 162 -8.0056 2.00000 163 -7.9659 2.00000 164 -7.9012 2.00000 165 -7.8943 2.00000 166 -7.8389 2.00000 167 -7.8047 2.00000 168 -7.7705 2.00000 169 -7.7411 2.00000 170 -7.6659 2.00000 171 -7.6643 2.00000 172 -7.5825 2.00000 173 -7.5068 2.00000 174 -7.4522 2.00000 175 -7.4446 2.00000 176 -7.3329 2.00000 177 -7.3243 2.00000 178 -7.2858 2.00000 179 -7.2798 2.00000 180 -7.2419 2.00000 181 -7.2255 2.00000 182 -7.1978 2.00000 183 -7.1765 2.00000 184 -7.1042 2.00000 185 -7.0680 2.00000 186 -7.0639 2.00000 187 -7.0015 2.00000 188 -6.9821 2.00000 189 -6.9287 2.00000 190 -6.9060 2.00000 191 -6.8986 2.00000 192 -6.8338 2.00000 193 -6.7578 2.00000 194 -6.7030 2.00000 195 -6.6989 2.00000 196 -6.6451 2.00000 197 -6.6086 2.00000 198 -6.5342 2.00000 199 -6.4506 2.00000 200 -6.4366 2.00000 201 -6.4162 2.00000 202 -6.3371 2.00000 203 -6.2382 2.00000 204 -6.2191 2.00000 205 -6.1959 2.00000 206 -6.1238 2.00000 207 -6.1134 2.00000 208 -6.0851 2.00000 209 -6.0753 2.00000 210 -6.0615 2.00000 211 -6.0495 2.00000 212 -6.0244 2.00000 213 -6.0155 2.00000 214 -6.0059 2.00000 215 -6.0040 2.00000 216 -5.9750 2.00000 217 -5.9481 2.00000 218 -5.9336 2.00000 219 -5.9115 2.00000 220 -5.8828 2.00000 221 -5.8779 2.00000 222 -5.8771 2.00000 223 -5.8192 2.00000 224 -5.8096 2.00000 225 -5.7800 2.00000 226 -5.7772 2.00000 227 -5.7585 2.00000 228 -5.7299 2.00000 229 -5.6967 2.00000 230 -5.6834 2.00000 231 -5.6545 2.00000 232 -5.6366 2.00000 233 -5.6246 2.00000 234 -5.5397 2.00000 235 -5.5200 2.00000 236 -5.4669 2.00000 237 -5.4145 2.00000 238 -5.3173 2.00000 239 -5.2889 2.00000 240 -5.2593 2.00000 241 -5.2161 2.00000 242 -5.1875 2.00000 243 -5.1606 2.00000 244 -5.1485 2.00000 245 -5.1370 2.00000 246 -5.1018 2.00000 247 -5.0895 2.00000 248 -5.0814 2.00000 249 -5.0610 2.00000 250 -5.0411 2.00000 251 -5.0173 2.00000 252 -5.0144 2.00000 253 -4.9982 2.00000 254 -4.9869 2.00000 255 -4.9654 2.00000 256 -4.9241 2.00000 257 -4.8749 2.00000 258 -4.8230 2.00000 259 -4.8069 2.00000 260 -4.7857 2.00000 261 -4.7840 2.00000 262 -4.7373 2.00000 263 -4.7292 2.00000 264 -4.7020 2.00000 265 -4.6786 2.00000 266 -4.5750 2.00000 267 -4.4571 2.00000 268 -4.3274 2.00000 269 -3.9056 2.00000 270 -3.7345 2.00000 271 -3.6022 2.00000 272 -3.4635 2.00000 273 -3.1544 2.00000 274 -3.0989 2.00000 275 -3.0947 2.00000 276 -3.0681 2.00000 277 -3.0277 2.00000 278 -2.9461 2.00000 279 -2.9194 2.00000 280 -2.9002 2.00000 281 -0.5630 0.00000 282 0.2187 0.00000 283 0.2562 0.00000 284 0.6949 0.00000 285 1.1221 0.00000 286 1.1785 0.00000 287 1.1983 0.00000 288 1.3633 0.00000 289 1.4598 0.00000 290 1.5493 0.00000 291 1.7293 0.00000 292 1.7591 0.00000 293 1.8138 0.00000 294 1.8538 0.00000 295 1.9802 0.00000 296 2.0476 0.00000 297 2.0883 0.00000 298 2.1810 0.00000 299 2.2372 0.00000 300 2.2580 0.00000 301 2.3530 0.00000 302 2.3839 0.00000 303 2.4372 0.00000 304 2.4768 0.00000 305 2.5816 0.00000 306 2.6374 0.00000 307 2.6996 0.00000 308 2.7805 0.00000 309 2.7946 0.00000 310 2.8032 0.00000 311 2.8543 0.00000 312 2.8782 0.00000 313 2.9111 0.00000 314 2.9658 0.00000 315 3.0552 0.00000 316 3.0654 0.00000 317 3.1403 0.00000 318 3.1697 0.00000 319 3.1870 0.00000 320 3.1995 0.00000 321 3.2891 0.00000 322 3.2930 0.00000 323 3.3408 0.00000 324 3.3839 0.00000 325 3.4235 0.00000 326 3.4315 0.00000 327 3.5040 0.00000 328 3.5131 0.00000 329 3.5517 0.00000 330 3.5582 0.00000 331 3.6199 0.00000 332 3.6726 0.00000 333 3.6736 0.00000 334 3.7258 0.00000 335 3.7293 0.00000 336 3.7662 0.00000 337 3.7954 0.00000 338 3.8339 0.00000 339 3.8779 0.00000 340 3.8928 0.00000 341 3.9402 0.00000 342 3.9437 0.00000 343 3.9879 0.00000 344 4.0176 0.00000 345 4.0278 0.00000 346 4.0504 0.00000 347 4.0571 0.00000 348 4.0888 0.00000 349 4.1263 0.00000 350 4.1411 0.00000 351 4.1774 0.00000 352 4.1803 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8004 2.00000 2 -33.2972 2.00000 3 -33.2171 2.00000 4 -33.2171 2.00000 5 -32.6370 2.00000 6 -32.5386 2.00000 7 -32.3277 2.00000 8 -32.3272 2.00000 9 -27.5141 2.00000 10 -27.5070 2.00000 11 -27.0999 2.00000 12 -27.0918 2.00000 13 -25.5804 2.00000 14 -25.5741 2.00000 15 -25.4489 2.00000 16 -25.4433 2.00000 17 -24.9975 2.00000 18 -24.9956 2.00000 19 -24.7887 2.00000 20 -24.7857 2.00000 21 -24.7553 2.00000 22 -24.7535 2.00000 23 -24.5029 2.00000 24 -24.5012 2.00000 25 -24.2507 2.00000 26 -24.1217 2.00000 27 -23.7418 2.00000 28 -23.7112 2.00000 29 -23.6848 2.00000 30 -23.6684 2.00000 31 -23.4045 2.00000 32 -23.3554 2.00000 33 -23.3403 2.00000 34 -23.3128 2.00000 35 -23.3066 2.00000 36 -23.2551 2.00000 37 -23.2022 2.00000 38 -23.1866 2.00000 39 -23.0991 2.00000 40 -23.0931 2.00000 41 -23.0227 2.00000 42 -22.9661 2.00000 43 -22.9053 2.00000 44 -22.8864 2.00000 45 -22.8362 2.00000 46 -22.7580 2.00000 47 -22.7545 2.00000 48 -22.7404 2.00000 49 -22.7348 2.00000 50 -22.3926 2.00000 51 -21.5012 2.00000 52 -21.4894 2.00000 53 -21.4096 2.00000 54 -21.4092 2.00000 55 -21.3805 2.00000 56 -21.3561 2.00000 57 -21.3359 2.00000 58 -21.3203 2.00000 59 -21.2630 2.00000 60 -21.2527 2.00000 61 -21.2401 2.00000 62 -21.2258 2.00000 63 -17.9953 2.00000 64 -17.8868 2.00000 65 -17.8181 2.00000 66 -17.7740 2.00000 67 -17.7648 2.00000 68 -17.6803 2.00000 69 -17.6602 2.00000 70 -17.3168 2.00000 71 -17.2407 2.00000 72 -17.1473 2.00000 73 -17.1433 2.00000 74 -16.8250 2.00000 75 -16.7792 2.00000 76 -16.7601 2.00000 77 -16.7332 2.00000 78 -16.7189 2.00000 79 -16.7116 2.00000 80 -16.6455 2.00000 81 -16.6444 2.00000 82 -16.5574 2.00000 83 -16.1629 2.00000 84 -16.1535 2.00000 85 -16.0728 2.00000 86 -16.0663 2.00000 87 -16.0392 2.00000 88 -16.0197 2.00000 89 -15.8886 2.00000 90 -15.8724 2.00000 91 -15.8504 2.00000 92 -15.8404 2.00000 93 -15.8320 2.00000 94 -15.8262 2.00000 95 -13.4290 2.00000 96 -13.2714 2.00000 97 -13.1891 2.00000 98 -13.1207 2.00000 99 -13.0552 2.00000 100 -12.9025 2.00000 101 -12.6411 2.00000 102 -12.5480 2.00000 103 -12.4027 2.00000 104 -12.3543 2.00000 105 -12.2336 2.00000 106 -12.2154 2.00000 107 -12.1898 2.00000 108 -12.0382 2.00000 109 -11.8678 2.00000 110 -11.8587 2.00000 111 -11.7527 2.00000 112 -11.6585 2.00000 113 -11.6255 2.00000 114 -11.5260 2.00000 115 -11.5220 2.00000 116 -11.3357 2.00000 117 -11.3219 2.00000 118 -11.1965 2.00000 119 -11.1046 2.00000 120 -11.0655 2.00000 121 -10.9330 2.00000 122 -10.9026 2.00000 123 -10.8988 2.00000 124 -10.8474 2.00000 125 -10.7956 2.00000 126 -10.7941 2.00000 127 -10.7385 2.00000 128 -10.6580 2.00000 129 -10.5798 2.00000 130 -10.5694 2.00000 131 -10.4429 2.00000 132 -10.4195 2.00000 133 -10.3778 2.00000 134 -10.1693 2.00000 135 -10.1587 2.00000 136 -10.0914 2.00000 137 -10.0866 2.00000 138 -10.0505 2.00000 139 -9.9693 2.00000 140 -9.9212 2.00000 141 -9.7131 2.00000 142 -9.6794 2.00000 143 -9.5573 2.00000 144 -9.4235 2.00000 145 -9.4077 2.00000 146 -9.3533 2.00000 147 -9.3190 2.00000 148 -9.2739 2.00000 149 -9.1347 2.00000 150 -9.0374 2.00000 151 -8.9772 2.00000 152 -8.9468 2.00000 153 -8.8862 2.00000 154 -8.6898 2.00000 155 -8.4470 2.00000 156 -8.4050 2.00000 157 -8.3696 2.00000 158 -8.2919 2.00000 159 -8.2123 2.00000 160 -8.1606 2.00000 161 -7.9905 2.00000 162 -7.9857 2.00000 163 -7.9604 2.00000 164 -7.9556 2.00000 165 -7.9181 2.00000 166 -7.8406 2.00000 167 -7.7705 2.00000 168 -7.7626 2.00000 169 -7.7321 2.00000 170 -7.6467 2.00000 171 -7.6398 2.00000 172 -7.5703 2.00000 173 -7.4946 2.00000 174 -7.4865 2.00000 175 -7.4717 2.00000 176 -7.4084 2.00000 177 -7.3896 2.00000 178 -7.2840 2.00000 179 -7.2348 2.00000 180 -7.2134 2.00000 181 -7.1739 2.00000 182 -7.1556 2.00000 183 -7.1209 2.00000 184 -7.0801 2.00000 185 -7.0562 2.00000 186 -7.0454 2.00000 187 -7.0230 2.00000 188 -6.9403 2.00000 189 -6.9377 2.00000 190 -6.8873 2.00000 191 -6.8857 2.00000 192 -6.8183 2.00000 193 -6.8182 2.00000 194 -6.7167 2.00000 195 -6.7163 2.00000 196 -6.6910 2.00000 197 -6.6642 2.00000 198 -6.5323 2.00000 199 -6.4474 2.00000 200 -6.4073 2.00000 201 -6.3540 2.00000 202 -6.3066 2.00000 203 -6.2729 2.00000 204 -6.2192 2.00000 205 -6.1880 2.00000 206 -6.1439 2.00000 207 -6.1079 2.00000 208 -6.0809 2.00000 209 -6.0509 2.00000 210 -6.0470 2.00000 211 -6.0286 2.00000 212 -6.0243 2.00000 213 -6.0187 2.00000 214 -6.0013 2.00000 215 -5.9905 2.00000 216 -5.9863 2.00000 217 -5.9712 2.00000 218 -5.9571 2.00000 219 -5.9256 2.00000 220 -5.9099 2.00000 221 -5.8658 2.00000 222 -5.8647 2.00000 223 -5.8489 2.00000 224 -5.8090 2.00000 225 -5.7905 2.00000 226 -5.7729 2.00000 227 -5.7634 2.00000 228 -5.7511 2.00000 229 -5.7106 2.00000 230 -5.6872 2.00000 231 -5.6775 2.00000 232 -5.6246 2.00000 233 -5.6098 2.00000 234 -5.5020 2.00000 235 -5.4901 2.00000 236 -5.4627 2.00000 237 -5.4008 2.00000 238 -5.3402 2.00000 239 -5.2821 2.00000 240 -5.2726 2.00000 241 -5.1966 2.00000 242 -5.1899 2.00000 243 -5.1718 2.00000 244 -5.1590 2.00000 245 -5.1554 2.00000 246 -5.1167 2.00000 247 -5.1145 2.00000 248 -5.0999 2.00000 249 -5.0790 2.00000 250 -5.0501 2.00000 251 -5.0454 2.00000 252 -5.0146 2.00000 253 -5.0137 2.00000 254 -4.9596 2.00000 255 -4.9205 2.00000 256 -4.9113 2.00000 257 -4.8808 2.00000 258 -4.8737 2.00000 259 -4.8173 2.00000 260 -4.7976 2.00000 261 -4.7752 2.00000 262 -4.7450 2.00000 263 -4.7310 2.00000 264 -4.7045 2.00000 265 -4.6868 2.00000 266 -4.5719 2.00000 267 -4.4560 2.00000 268 -4.3300 2.00000 269 -3.8580 2.00000 270 -3.6944 2.00000 271 -3.6425 2.00000 272 -3.5037 2.00000 273 -3.1569 2.00000 274 -3.0987 2.00000 275 -3.0958 2.00000 276 -3.0729 2.00000 277 -3.0084 2.00000 278 -2.9346 2.00000 279 -2.9343 2.00000 280 -2.9111 2.00000 281 -0.0718 0.00000 282 -0.0400 0.00000 283 0.5447 0.00000 284 0.7174 0.00000 285 0.7493 0.00000 286 0.9014 0.00000 287 0.9251 0.00000 288 1.2256 0.00000 289 1.6105 0.00000 290 1.7081 0.00000 291 1.7236 0.00000 292 1.7723 0.00000 293 1.8661 0.00000 294 1.8919 0.00000 295 1.9779 0.00000 296 2.0814 0.00000 297 2.1200 0.00000 298 2.1467 0.00000 299 2.2269 0.00000 300 2.3492 0.00000 301 2.3751 0.00000 302 2.4224 0.00000 303 2.5127 0.00000 304 2.5577 0.00000 305 2.5891 0.00000 306 2.6391 0.00000 307 2.6915 0.00000 308 2.6935 0.00000 309 2.7742 0.00000 310 2.7987 0.00000 311 2.8310 0.00000 312 2.8962 0.00000 313 2.9204 0.00000 314 3.0051 0.00000 315 3.0296 0.00000 316 3.0952 0.00000 317 3.1726 0.00000 318 3.1738 0.00000 319 3.2193 0.00000 320 3.2309 0.00000 321 3.2392 0.00000 322 3.2640 0.00000 323 3.2779 0.00000 324 3.3634 0.00000 325 3.4000 0.00000 326 3.4250 0.00000 327 3.4605 0.00000 328 3.4798 0.00000 329 3.5339 0.00000 330 3.5908 0.00000 331 3.6079 0.00000 332 3.6522 0.00000 333 3.6706 0.00000 334 3.7355 0.00000 335 3.7608 0.00000 336 3.7615 0.00000 337 3.7769 0.00000 338 3.8068 0.00000 339 3.8089 0.00000 340 3.8209 0.00000 341 3.8722 0.00000 342 3.9112 0.00000 343 3.9127 0.00000 344 3.9332 0.00000 345 3.9754 0.00000 346 4.0565 0.00000 347 4.0598 0.00000 348 4.0984 0.00000 349 4.1155 0.00000 350 4.1224 0.00000 351 4.1663 0.00000 352 4.1720 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.522 -1.095 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.095 -1.335 0.000 0.003 -0.001 0.000 0.003 -0.001 0.000 0.000 -18.262 -0.000 0.000 -17.963 -0.000 0.000 0.001 0.003 -0.000 -18.268 0.007 -0.000 -17.968 0.007 -0.001 -0.001 0.000 0.007 -18.260 0.000 0.007 -17.960 0.000 0.000 -17.963 -0.000 0.000 -17.661 -0.000 0.000 0.001 0.003 -0.000 -17.968 0.007 -0.000 -17.666 0.007 -0.001 -0.001 0.000 0.007 -17.960 0.000 0.007 -17.659 0.000 0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.000 -0.000 0.002 0.000 -0.000 0.002 0.000 -0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.006 0.001 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.021 0.000 -0.048 0.021 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.195 0.000 -0.223 0.087 0.000 0.190 -0.073 0.000 0.000 -0.009 0.008 0.001 0.000 0.000 3.141 0.000 0.000 -1.129 0.000 0.000 0.056 -0.039 0.000 0.000 0.000 0.047 -0.223 0.000 2.599 0.367 0.000 -0.652 -0.295 0.000 0.000 -0.038 0.005 0.008 -0.021 0.087 0.000 0.367 3.169 0.000 -0.295 -1.137 0.000 0.000 -0.015 -0.026 -0.026 0.000 0.000 -1.129 0.000 0.000 1.128 0.000 0.000 -0.048 0.032 0.000 0.000 0.000 -0.048 0.190 0.000 -0.652 -0.295 0.000 0.715 0.226 0.000 0.000 0.029 -0.003 -0.007 0.021 -0.073 0.000 -0.295 -1.137 0.000 0.226 1.115 0.000 0.000 0.012 0.020 0.025 0.000 0.000 0.056 0.000 0.000 -0.048 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.039 0.000 0.000 0.032 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.009 0.000 -0.038 -0.015 0.000 0.029 0.012 0.000 0.000 0.005 -0.001 -0.001 -0.004 0.008 0.000 0.005 -0.026 0.000 -0.003 0.020 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.008 -0.026 0.000 -0.007 0.025 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130501 Edisp (eV): -9.52780 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127406.15446126710.66775************ 0.00000 0.00000 711.41674 Hartree136413.65683136405.21450************ -0.00000 -0.00000 440.49261 E(xc) -2505.58069 -2509.42442 -2506.58096 0.00000 0.00000 2.14255 Local ************************254693.05633 0.00000 0.00000 -1102.19585 n-local -683.07038 -691.88728 -680.60533 -0.00000 0.00000 -2.72740 augment 154.45538 170.06357 155.96947 0.00000 0.00000 -2.64594 Kinetic 10155.71521 10374.57298 10178.32883 -0.00000 -0.00000 -47.07393 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.70822 -11.20973 -8.36112 -0.00000 -0.00000 0.41625 ------------------------------------------------------------------------------------- Total -5.33385 -5.82715 -3.85329 0.00000 0.00000 -0.17497 in kB -2.21733 -2.42240 -1.60185 0.00000 0.00000 -0.07274 external pressure = -2.08 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.601E+02 -.101E-10 0.133E+04 0.596E+02 0.335E-12 -.133E+04 0.576E+00 0.000E+00 -.136E+01 -.118E-02 -.346E-11 -.586E-02 -.509E+02 0.800E-12 0.874E+03 0.503E+02 0.799E-12 -.870E+03 0.527E+00 0.000E+00 -.317E+01 0.297E-03 -.303E-11 -.537E-03 0.862E+02 -.655E+02 0.668E+03 -.864E+02 0.651E+02 -.665E+03 0.129E+00 0.413E+00 -.240E+01 -.221E-02 -.419E-03 0.261E-02 0.862E+02 0.655E+02 0.668E+03 -.864E+02 -.651E+02 -.665E+03 0.129E+00 -.413E+00 -.240E+01 -.221E-02 0.419E-03 0.261E-02 -.828E+02 0.460E-11 0.773E+03 0.825E+02 -.104E-11 -.773E+03 0.330E+00 0.000E+00 -.604E+00 0.132E-02 0.140E-11 0.597E-03 -.605E+02 -.779E-12 0.135E+04 0.592E+02 -.537E-12 -.134E+04 0.130E+01 0.000E+00 -.255E+01 0.351E-03 0.120E-11 -.317E-02 -.603E+01 -.443E+02 0.135E+04 0.716E+01 0.448E+02 -.135E+04 -.104E+01 -.438E+00 -.306E+01 0.241E-02 0.217E-02 -.286E-02 -.603E+01 0.443E+02 0.135E+04 0.716E+01 -.448E+02 -.135E+04 -.104E+01 0.438E+00 -.306E+01 0.241E-02 -.217E-02 -.286E-02 -.470E+01 0.212E+02 0.230E+03 0.441E+01 -.205E+02 -.229E+03 0.296E+00 -.638E+00 -.109E+01 0.130E-03 -.449E-03 -.513E-03 -.470E+01 -.212E+02 0.230E+03 0.441E+01 0.205E+02 -.229E+03 0.296E+00 0.638E+00 -.109E+01 0.130E-03 0.449E-03 -.513E-03 -.139E+02 0.640E+01 -.130E+03 0.139E+02 -.579E+01 0.132E+03 0.709E-01 -.600E+00 -.191E+01 0.431E-03 -.117E-02 0.119E-02 -.139E+02 -.640E+01 -.130E+03 0.139E+02 0.579E+01 0.132E+03 0.709E-01 0.600E+00 -.191E+01 0.431E-03 0.117E-02 0.119E-02 0.113E+02 -.237E-12 -.152E+03 -.116E+02 -.183E-12 0.153E+03 0.291E+00 0.000E+00 -.154E+01 0.256E-05 -.167E-12 0.143E-02 0.531E+01 0.843E-12 -.136E+03 -.495E+01 0.394E-12 0.137E+03 -.351E+00 0.000E+00 -.122E+01 -.102E-02 -.951E-15 0.207E-02 -.705E+00 0.195E+02 -.151E+03 0.437E+00 -.194E+02 0.153E+03 0.263E+00 -.118E+00 -.189E+01 -.345E-03 -.457E-03 0.142E-02 -.705E+00 -.195E+02 -.151E+03 0.437E+00 0.194E+02 0.153E+03 0.263E+00 0.118E+00 -.189E+01 -.345E-03 0.457E-03 0.142E-02 0.603E+01 0.269E+02 0.789E+02 -.627E+01 -.290E+02 -.748E+02 0.275E+00 0.205E+01 -.416E+01 -.176E-03 -.664E-03 0.519E-02 0.603E+01 -.269E+02 0.789E+02 -.627E+01 0.290E+02 -.748E+02 0.275E+00 -.205E+01 -.416E+01 -.176E-03 0.664E-03 0.519E-02 -.324E+01 0.132E+02 0.109E+03 0.454E+01 -.139E+02 -.109E+03 -.129E+01 0.646E+00 -.579E+00 -.176E-02 -.119E-02 0.299E-02 -.324E+01 -.132E+02 0.109E+03 0.454E+01 0.139E+02 -.109E+03 -.129E+01 -.646E+00 -.579E+00 -.176E-02 0.119E-02 0.299E-02 0.224E+02 0.433E+02 -.860E+03 -.208E+02 -.439E+02 0.867E+03 -.165E+01 0.511E+00 -.682E+01 -.119E-02 0.671E-04 0.546E-03 0.224E+02 -.433E+02 -.860E+03 -.208E+02 0.439E+02 0.867E+03 -.165E+01 -.511E+00 -.682E+01 -.119E-02 -.671E-04 0.546E-03 -.832E+01 0.158E+02 -.845E+03 0.911E+01 -.144E+02 0.853E+03 -.791E+00 -.131E+01 -.778E+01 -.204E-02 -.501E-02 0.159E-02 -.832E+01 -.158E+02 -.845E+03 0.911E+01 0.144E+02 0.853E+03 -.791E+00 0.131E+01 -.778E+01 -.204E-02 0.501E-02 0.159E-02 0.117E+02 -.518E-11 0.866E+03 -.115E+02 0.857E-13 -.866E+03 -.164E+00 0.000E+00 0.122E+00 0.242E-03 -.252E-11 -.194E-02 -.638E+02 -.286E-11 0.287E+03 0.639E+02 0.609E-12 -.287E+03 -.129E+00 0.000E+00 -.787E+00 0.161E-02 -.272E-11 0.240E-02 -.487E+02 -.546E+02 0.622E+03 0.491E+02 0.549E+02 -.621E+03 -.337E+00 -.234E+00 -.695E+00 0.781E-03 0.763E-04 0.876E-03 -.487E+02 0.546E+02 0.622E+03 0.491E+02 -.549E+02 -.621E+03 -.337E+00 0.234E+00 -.695E+00 0.781E-03 -.763E-04 0.876E-03 0.129E+02 -.216E-11 0.100E+04 -.124E+02 -.423E-12 -.100E+04 -.617E+00 0.000E+00 0.570E+00 -.206E-02 0.139E-11 -.501E-03 0.281E+02 -.239E-12 0.110E+04 -.286E+02 -.370E-12 -.110E+04 0.553E+00 0.000E+00 0.612E+00 -.261E-03 0.184E-11 -.289E-02 0.482E+02 -.329E+02 0.110E+04 -.488E+02 0.333E+02 -.110E+04 0.534E+00 -.406E+00 0.103E+01 -.631E-03 0.152E-02 -.291E-02 0.482E+02 0.329E+02 0.110E+04 -.488E+02 -.333E+02 -.110E+04 0.534E+00 0.406E+00 0.103E+01 -.631E-03 -.152E-02 -.291E-02 -.145E+03 -.135E+03 -.143E+03 0.172E+03 0.164E+03 0.161E+03 -.262E+02 -.282E+02 -.184E+02 -.389E-02 -.195E-02 0.276E-02 -.145E+03 0.135E+03 -.143E+03 0.172E+03 -.164E+03 0.161E+03 -.262E+02 0.282E+02 -.184E+02 -.389E-02 0.195E-02 0.276E-02 -.128E+03 0.246E+03 -.303E+02 0.155E+03 -.281E+03 0.361E+02 -.272E+02 0.358E+02 -.584E+01 0.139E-02 -.321E-02 0.426E-02 -.128E+03 -.246E+03 -.303E+02 0.155E+03 0.281E+03 0.361E+02 -.272E+02 -.358E+02 -.584E+01 0.139E-02 0.321E-02 0.426E-02 0.234E+03 0.656E+02 -.131E+03 -.277E+03 -.725E+02 0.147E+03 0.425E+02 0.686E+01 -.161E+02 -.136E-02 0.635E-03 0.401E-02 0.234E+03 -.656E+02 -.131E+03 -.277E+03 0.725E+02 0.147E+03 0.425E+02 -.686E+01 -.161E+02 -.136E-02 -.635E-03 0.401E-02 -.878E+02 -.200E+03 -.850E+02 0.102E+03 0.238E+03 0.966E+02 -.139E+02 -.381E+02 -.117E+02 0.530E-03 0.438E-03 0.452E-02 -.878E+02 0.200E+03 -.850E+02 0.102E+03 -.238E+03 0.966E+02 -.139E+02 0.381E+02 -.117E+02 0.530E-03 -.438E-03 0.452E-02 -.551E+02 0.216E+03 -.586E+02 0.620E+02 -.256E+03 0.698E+02 -.686E+01 0.402E+02 -.113E+02 -.148E-02 0.104E-02 0.492E-02 -.551E+02 -.216E+03 -.586E+02 0.620E+02 0.256E+03 0.698E+02 -.686E+01 -.402E+02 -.113E+02 -.148E-02 -.104E-02 0.492E-02 0.199E+03 -.387E+02 0.117E+02 -.237E+03 0.512E+02 -.459E+01 0.372E+02 -.125E+02 -.710E+01 0.221E-03 -.334E-02 0.537E-02 0.199E+03 0.387E+02 0.117E+02 -.237E+03 -.512E+02 -.459E+01 0.372E+02 0.125E+02 -.710E+01 0.221E-03 0.334E-02 0.537E-02 0.167E+02 -.185E+02 0.610E+03 -.220E+02 0.289E+02 -.643E+03 0.526E+01 -.104E+02 0.329E+02 -.967E-04 0.109E-03 0.189E-02 0.167E+02 0.185E+02 0.610E+03 -.220E+02 -.289E+02 -.643E+03 0.526E+01 0.104E+02 0.329E+02 -.967E-04 -.109E-03 0.189E-02 -.691E+02 0.176E+02 0.654E+03 0.770E+02 -.165E+02 -.695E+03 -.793E+01 -.114E+01 0.412E+02 -.314E-03 -.200E-02 0.200E-02 -.691E+02 -.176E+02 0.654E+03 0.770E+02 0.165E+02 -.695E+03 -.793E+01 0.114E+01 0.412E+02 -.314E-03 0.200E-02 0.200E-02 0.129E+03 0.303E-11 -.169E+03 -.921E+02 0.100E-11 0.185E+03 -.365E+02 0.000E+00 -.155E+02 -.113E-02 -.648E-12 0.589E-02 -.371E+02 0.437E+02 0.629E+03 0.595E+02 -.265E+02 -.635E+03 -.224E+02 -.172E+02 0.594E+01 -.129E-02 -.313E-02 -.190E-02 -.371E+02 -.437E+02 0.629E+03 0.595E+02 0.265E+02 -.635E+03 -.224E+02 0.172E+02 0.594E+01 -.129E-02 0.313E-02 -.190E-02 -.188E+03 -.112E+03 -.223E+03 0.211E+03 0.110E+03 0.260E+03 -.225E+02 0.246E+01 -.366E+02 0.965E-03 -.345E-03 0.320E-02 -.188E+03 0.112E+03 -.223E+03 0.211E+03 -.110E+03 0.260E+03 -.225E+02 -.246E+01 -.366E+02 0.965E-03 0.345E-03 0.320E-02 -.189E+02 0.156E+03 -.307E+03 -.100E+02 -.149E+03 0.332E+03 0.289E+02 -.740E+01 -.251E+02 0.102E-02 -.254E-02 0.384E-02 -.189E+02 -.156E+03 -.307E+03 -.100E+02 0.149E+03 0.332E+03 0.289E+02 0.740E+01 -.251E+02 0.102E-02 0.254E-02 0.384E-02 0.488E+02 0.677E+02 0.539E+03 -.589E+02 -.429E+02 -.555E+03 0.101E+02 -.249E+02 0.158E+02 0.151E-02 -.219E-02 0.189E-02 0.488E+02 -.677E+02 0.539E+03 -.589E+02 0.429E+02 -.555E+03 0.101E+02 0.249E+02 0.158E+02 0.151E-02 0.219E-02 0.189E-02 0.720E+02 -.249E+03 -.643E+03 -.820E+02 0.284E+03 0.631E+03 0.100E+02 -.343E+02 0.120E+02 -.201E-02 -.472E-02 0.287E-02 0.720E+02 0.249E+03 -.643E+03 -.820E+02 -.284E+03 0.631E+03 0.100E+02 0.343E+02 0.120E+02 -.201E-02 0.472E-02 0.287E-02 0.133E+03 0.288E+03 -.749E+03 -.149E+03 -.321E+03 0.743E+03 0.161E+02 0.336E+02 0.625E+01 0.649E-03 -.137E-02 0.208E-02 0.133E+03 -.288E+03 -.749E+03 -.149E+03 0.321E+03 0.743E+03 0.161E+02 -.336E+02 0.625E+01 0.649E-03 0.137E-02 0.208E-02 -.263E+03 0.220E+02 -.654E+03 0.299E+03 -.170E+02 0.641E+03 -.361E+02 -.497E+01 0.134E+02 -.403E-04 -.127E-02 0.301E-02 -.263E+03 -.220E+02 -.654E+03 0.299E+03 0.170E+02 0.641E+03 -.361E+02 0.497E+01 0.134E+02 -.403E-04 0.127E-02 0.301E-02 0.186E+03 -.196E+03 -.721E+03 -.207E+03 0.224E+03 0.712E+03 0.210E+02 -.278E+02 0.844E+01 0.985E-03 0.108E-02 0.200E-02 0.186E+03 0.196E+03 -.721E+03 -.207E+03 -.224E+03 0.712E+03 0.210E+02 0.278E+02 0.844E+01 0.985E-03 -.108E-02 0.200E-02 0.131E+03 0.221E+03 -.659E+03 -.148E+03 -.248E+03 0.648E+03 0.168E+02 0.266E+02 0.110E+02 -.232E-02 -.412E-02 0.380E-02 0.131E+03 -.221E+03 -.659E+03 -.148E+03 0.248E+03 0.648E+03 0.168E+02 -.266E+02 0.110E+02 -.232E-02 0.412E-02 0.380E-02 -.280E+03 0.561E+02 -.750E+03 0.320E+03 -.636E+02 0.745E+03 -.401E+02 0.744E+01 0.482E+01 -.260E-02 -.206E-02 0.227E-02 -.280E+03 -.561E+02 -.750E+03 0.320E+03 0.636E+02 0.745E+03 -.401E+02 -.744E+01 0.482E+01 -.260E-02 0.206E-02 0.227E-02 0.118E+01 0.489E+02 -.125E+04 0.330E+01 -.477E+02 0.131E+04 -.451E+01 -.124E+01 -.531E+02 0.865E-03 -.110E-02 -.131E-02 0.118E+01 -.489E+02 -.125E+04 0.330E+01 0.477E+02 0.131E+04 -.451E+01 0.124E+01 -.531E+02 0.865E-03 0.110E-02 -.131E-02 0.346E+02 0.192E+02 -.125E+04 -.422E+02 -.199E+02 0.130E+04 0.764E+01 0.634E+00 -.536E+02 -.177E-02 -.332E-02 -.548E-03 0.346E+02 -.192E+02 -.125E+04 -.422E+02 0.199E+02 0.130E+04 0.764E+01 -.634E+00 -.536E+02 -.177E-02 0.332E-02 -.548E-03 -.127E+03 0.306E-11 -.589E+03 0.954E+02 0.765E-12 0.571E+03 0.313E+02 0.000E+00 0.181E+02 -.234E-02 0.147E-11 0.199E-02 0.138E+03 -.539E-12 -.259E+03 -.102E+03 -.714E-12 0.268E+03 -.356E+02 0.000E+00 -.851E+01 -.133E-03 -.279E-12 0.315E-02 -.146E+03 -.414E-11 -.570E+03 0.116E+03 0.177E-11 0.560E+03 0.305E+02 0.000E+00 0.108E+02 -.120E-03 -.602E-12 0.286E-02 -.146E+01 -.646E+02 0.901E+03 -.667E+01 0.970E+02 -.907E+03 0.815E+01 -.324E+02 0.575E+01 0.695E-04 0.491E-03 -.271E-02 -.146E+01 0.646E+02 0.901E+03 -.667E+01 -.970E+02 -.907E+03 0.815E+01 0.324E+02 0.575E+01 0.695E-04 -.491E-03 -.271E-02 0.123E+03 -.129E+03 -.568E+03 -.122E+03 0.127E+03 0.530E+03 -.109E+01 0.111E+01 0.383E+02 -.461E-03 -.123E-02 0.194E-02 0.123E+03 0.129E+03 -.568E+03 -.122E+03 -.127E+03 0.530E+03 -.109E+01 -.111E+01 0.383E+02 -.461E-03 0.123E-02 0.194E-02 0.101E+03 0.166E+03 -.545E+03 -.109E+03 -.167E+03 0.509E+03 0.797E+01 0.115E+01 0.354E+02 0.237E-02 -.420E-02 0.302E-02 0.101E+03 -.166E+03 -.545E+03 -.109E+03 0.167E+03 0.509E+03 0.797E+01 -.115E+01 0.354E+02 0.237E-02 0.420E-02 0.302E-02 0.149E+02 0.602E+01 0.862E+03 0.589E+01 0.369E+01 -.838E+03 -.208E+02 -.970E+01 -.240E+02 -.648E-03 0.128E-02 -.375E-02 0.149E+02 -.602E+01 0.862E+03 0.589E+01 -.369E+01 -.838E+03 -.208E+02 0.970E+01 -.240E+02 -.648E-03 -.128E-02 -.375E-02 0.612E+02 0.510E-12 0.274E+03 -.382E+02 -.663E-12 -.242E+03 -.229E+02 0.000E+00 -.321E+02 -.572E-03 0.995E-12 0.136E-02 -.135E+03 -.215E-11 -.948E+03 0.139E+03 -.418E-12 0.908E+03 -.464E+01 0.000E+00 0.396E+02 -.356E-02 -.157E-12 -.487E-03 0.416E+02 0.140E-12 0.874E+02 -.435E+02 0.823E-13 -.957E+02 0.184E+01 0.000E+00 0.830E+01 -.202E-04 -.184E-12 0.102E-02 0.898E+02 0.155E-12 -.921E+02 -.969E+02 0.171E-12 0.967E+02 0.710E+01 0.000E+00 -.463E+01 0.444E-03 -.490E-13 0.579E-03 0.537E+02 0.962E+01 0.149E+03 -.595E+02 -.978E+01 -.153E+03 0.580E+01 0.143E+00 0.373E+01 -.321E-03 -.424E-03 -.608E-03 0.537E+02 -.962E+01 0.149E+03 -.595E+02 0.978E+01 -.153E+03 0.580E+01 -.143E+00 0.373E+01 -.321E-03 0.424E-03 -.608E-03 -.940E+00 0.528E+02 0.308E+02 0.740E+00 -.581E+02 -.256E+02 0.183E+00 0.522E+01 -.519E+01 -.326E-04 -.591E-03 0.995E-04 -.940E+00 -.528E+02 0.308E+02 0.740E+00 0.581E+02 -.256E+02 0.183E+00 -.522E+01 -.519E+01 -.326E-04 0.591E-03 0.995E-04 -.421E+02 -.688E+01 0.731E+02 0.449E+02 0.525E+01 -.807E+02 -.274E+01 0.167E+01 0.757E+01 0.182E-03 -.872E-04 0.618E-03 -.421E+02 0.688E+01 0.731E+02 0.449E+02 -.525E+01 -.807E+02 -.274E+01 -.167E+01 0.757E+01 0.182E-03 0.872E-04 0.618E-03 0.202E+02 -.444E+02 -.187E+02 -.272E+02 0.478E+02 0.182E+02 0.706E+01 -.337E+01 0.509E+00 0.241E-03 0.412E-04 0.628E-03 0.202E+02 0.444E+02 -.187E+02 -.272E+02 -.478E+02 0.182E+02 0.706E+01 0.337E+01 0.509E+00 0.241E-03 -.412E-04 0.628E-03 -.632E+02 0.268E+02 -.682E+02 0.710E+02 -.258E+02 0.701E+02 -.774E+01 -.105E+01 -.193E+01 0.660E-03 -.556E-03 0.639E-03 -.632E+02 -.268E+02 -.682E+02 0.710E+02 0.258E+02 0.701E+02 -.774E+01 0.105E+01 -.193E+01 0.660E-03 0.556E-03 0.639E-03 -.526E+01 0.509E+02 0.530E+02 0.465E+01 -.548E+02 -.604E+02 0.644E+00 0.377E+01 0.733E+01 -.852E-05 -.592E-03 0.404E-03 -.526E+01 -.509E+02 0.530E+02 0.465E+01 0.548E+02 -.604E+02 0.644E+00 -.377E+01 0.733E+01 -.852E-05 0.592E-03 0.404E-03 0.860E+01 0.886E+02 0.976E+02 -.866E+01 -.965E+02 -.990E+02 0.775E-01 0.787E+01 0.133E+01 0.104E-03 -.434E-03 0.307E-03 0.860E+01 -.886E+02 0.976E+02 -.866E+01 0.965E+02 -.990E+02 0.775E-01 -.787E+01 0.133E+01 0.104E-03 0.434E-03 0.307E-03 -.151E+02 0.289E+01 0.140E+02 0.186E+02 -.170E+01 -.806E+01 -.348E+01 -.121E+01 -.596E+01 0.265E-03 -.449E-03 0.711E-03 -.151E+02 -.289E+01 0.140E+02 0.186E+02 0.170E+01 -.806E+01 -.348E+01 0.121E+01 -.596E+01 0.265E-03 0.449E-03 0.711E-03 -.356E+02 -.299E-12 -.218E+03 0.365E+02 0.105E-12 0.226E+03 -.840E+00 0.000E+00 -.848E+01 -.567E-03 0.156E-12 0.465E-03 -.934E+02 -.308E-12 -.543E+02 0.101E+03 0.124E-12 0.507E+02 -.775E+01 0.000E+00 0.363E+01 -.349E-03 0.151E-12 0.735E-03 0.440E+02 -.726E-13 0.529E+02 -.468E+02 -.115E-12 -.605E+02 0.277E+01 0.000E+00 0.762E+01 -.488E-05 0.124E-13 0.790E-03 -.396E+02 -.558E-13 -.180E+03 0.405E+02 -.168E-13 0.187E+03 -.888E+00 0.000E+00 -.696E+01 -.208E-03 -.615E-13 -.202E-04 0.934E+02 -.634E-12 -.115E+03 -.100E+03 -.107E-12 0.121E+03 0.667E+01 0.000E+00 -.522E+01 0.142E-03 -.125E-12 0.310E-03 -.106E+03 0.329E-12 -.546E+02 0.113E+03 0.138E-11 0.510E+02 -.769E+01 0.000E+00 0.361E+01 -.385E-03 -.108E-12 0.483E-03 -.505E+02 0.220E+02 0.965E+02 0.556E+02 -.244E+02 -.927E+02 -.507E+01 0.235E+01 -.381E+01 0.206E-04 0.831E-04 -.363E-03 -.505E+02 -.220E+02 0.965E+02 0.556E+02 0.244E+02 -.927E+02 -.507E+01 -.235E+01 -.381E+01 0.206E-04 -.831E-04 -.363E-03 0.200E+02 0.491E+02 0.193E+03 -.221E+02 -.553E+02 -.197E+03 0.210E+01 0.611E+01 0.398E+01 0.500E-04 0.133E-03 -.427E-03 0.200E+02 -.491E+02 0.193E+03 -.221E+02 0.553E+02 -.197E+03 0.210E+01 -.611E+01 0.398E+01 0.500E-04 -.133E-03 -.427E-03 0.630E+02 -.193E+02 -.164E+03 -.697E+02 0.174E+02 0.169E+03 0.670E+01 0.186E+01 -.431E+01 0.972E-04 -.218E-03 0.218E-03 0.630E+02 0.193E+02 -.164E+03 -.697E+02 -.174E+02 0.169E+03 0.670E+01 -.186E+01 -.431E+01 0.972E-04 0.218E-03 0.218E-03 -.925E+01 -.464E+02 -.163E+03 0.150E+02 0.498E+02 0.166E+03 -.572E+01 -.341E+01 -.391E+01 0.509E-04 -.180E-03 0.148E-03 -.925E+01 0.464E+02 -.163E+03 0.150E+02 -.498E+02 0.166E+03 -.572E+01 0.341E+01 -.391E+01 0.509E-04 0.180E-03 0.148E-03 0.435E+02 0.152E+02 -.191E+03 -.480E+02 -.125E+02 0.197E+03 0.444E+01 -.268E+01 -.633E+01 0.373E-03 -.595E-03 0.345E-03 0.435E+02 -.152E+02 -.191E+03 -.480E+02 0.125E+02 0.197E+03 0.444E+01 0.268E+01 -.633E+01 0.373E-03 0.595E-03 0.345E-03 -.116E+02 0.501E+02 -.133E+03 0.172E+02 -.532E+02 0.135E+03 -.559E+01 0.318E+01 -.211E+01 0.626E-03 -.712E-03 0.577E-03 -.116E+02 -.501E+02 -.133E+03 0.172E+02 0.532E+02 0.135E+03 -.559E+01 -.318E+01 -.211E+01 0.626E-03 0.712E-03 0.577E-03 0.176E+02 0.695E+02 0.167E+03 -.189E+02 -.770E+02 -.169E+03 0.126E+01 0.755E+01 0.170E+01 -.507E-04 0.754E-04 -.524E-03 0.176E+02 -.695E+02 0.167E+03 -.189E+02 0.770E+02 -.169E+03 0.126E+01 -.755E+01 0.170E+01 -.507E-04 -.754E-04 -.524E-03 0.456E+02 -.369E+02 0.198E+03 -.500E+02 0.418E+02 -.202E+03 0.439E+01 -.489E+01 0.435E+01 -.148E-03 0.338E-03 -.661E-03 0.456E+02 0.369E+02 0.198E+03 -.500E+02 -.418E+02 -.202E+03 0.439E+01 0.489E+01 0.435E+01 -.148E-03 -.338E-03 -.661E-03 -.170E+02 -.726E-12 0.146E+03 0.198E+02 -.996E-13 -.153E+03 -.277E+01 0.000E+00 0.678E+01 -.600E-04 0.217E-12 -.138E-03 0.649E+02 -.510E-12 -.206E+03 -.725E+02 -.576E-13 0.210E+03 0.759E+01 0.000E+00 -.386E+01 0.387E-03 0.526E-14 -.795E-04 0.848E+02 0.382E-12 0.520E+02 -.930E+02 -.824E-13 -.526E+02 0.822E+01 0.000E+00 0.556E+00 -.116E-03 0.163E-12 0.209E-03 -.805E+02 -.478E-13 -.210E+03 0.867E+02 -.640E-13 0.216E+03 -.630E+01 0.000E+00 -.570E+01 0.151E-03 -.174E-13 0.151E-04 ----------------------------------------------------------------------------------------------- 0.660E+02 -.729E-10 0.130E+03 -.853E-12 0.279E-12 -.324E-11 -.660E+02 0.000E+00 -.130E+03 -.296E-01 0.767E-11 0.134E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.95511 8.02780 1.53836 -0.002009 0.000000 0.000947 4.45606 8.02780 4.07228 0.004996 0.000000 0.000398 5.58680 13.20186 4.56669 0.003453 -0.001764 0.006105 5.58680 2.85374 4.56669 0.003453 0.001764 0.006105 0.02042 0.00000 4.20587 0.001126 0.000000 -0.003404 3.41181 0.00000 1.34533 0.001034 0.000000 0.001275 2.87281 4.94975 2.17689 0.001690 0.000526 0.003909 2.87281 11.10585 2.17689 0.001690 -0.000526 0.003909 8.87651 12.17443 3.26207 0.002237 0.004078 -0.004618 8.87651 3.88117 3.26207 0.002237 -0.004078 -0.004618 1.39769 12.19550 7.97964 0.002027 0.005833 0.000088 1.39769 3.86010 7.97964 0.002027 -0.005833 0.000088 8.39315 0.00000 8.23238 -0.006910 0.000000 0.000154 3.45936 8.02780 7.97297 0.011257 0.000000 -0.004186 6.16901 11.79323 8.21097 0.005968 0.008384 0.002553 6.16901 4.26237 8.21097 0.005968 -0.008384 0.002553 8.53414 13.35098 6.15828 0.029960 -0.016769 0.000266 8.53414 2.70462 6.15828 0.029960 0.016769 0.000266 3.78856 10.75293 5.93867 -0.008522 -0.003716 -0.023090 3.78856 5.30267 5.93867 -0.008522 0.003716 -0.023090 8.52409 13.28440 9.90534 0.000792 -0.012159 -0.015360 8.52409 2.77120 9.90534 0.000792 0.012159 -0.015360 3.56930 10.76225 9.81423 0.026391 0.020801 -0.040545 3.56930 5.29335 9.81423 0.026391 -0.020801 -0.040545 1.38043 8.02780 2.77070 -0.000626 0.000000 0.001076 7.55527 8.02780 4.89787 0.001307 0.000000 -0.005916 2.76505 14.11965 3.69391 -0.002270 -0.001050 -0.001876 2.76505 1.93595 3.69391 -0.002270 0.001050 -0.001876 6.45070 0.00000 2.00191 -0.004253 0.000000 0.005570 0.40919 0.00000 1.02784 -0.002575 0.000000 -0.005268 5.69186 5.71277 1.17185 0.002124 -0.001136 0.002870 5.69186 10.34283 1.17185 0.002124 0.001136 0.002870 4.76291 11.64932 6.59703 0.017992 0.005759 0.009034 4.76291 4.40628 6.59703 0.017992 -0.005759 0.009034 9.50095 12.28115 6.44670 0.003984 0.005499 -0.005505 9.50095 3.77445 6.44670 0.003984 -0.005499 -0.005505 7.19567 13.04600 6.66388 -0.036240 0.002456 -0.002273 7.19567 3.00960 6.66388 -0.036240 -0.002456 -0.002273 9.03148 14.67990 6.61256 -0.004285 0.007398 -0.009940 9.03148 1.37570 6.61256 -0.004285 -0.007398 -0.009940 3.94921 9.35544 6.39542 0.005493 -0.009801 -0.002911 3.94921 6.70016 6.39542 0.005493 0.009801 -0.002911 2.38565 11.23810 6.19033 -0.015901 0.005828 0.011073 2.38565 4.81750 6.19033 -0.015901 -0.005828 0.011073 8.42363 13.47683 4.63037 -0.006146 0.011544 0.019577 8.42363 2.57877 4.63037 -0.006146 -0.011544 0.019577 4.03697 10.78284 4.45902 0.006667 -0.003649 0.011049 4.03697 5.27276 4.45902 0.006667 0.003649 0.011049 1.48121 8.02780 7.12760 -0.016773 0.000000 -0.001174 7.80847 10.48684 3.18989 -0.006460 -0.010568 -0.000524 7.80847 5.56876 3.18989 -0.006460 0.010568 -0.000524 2.08830 14.03464 7.10931 0.002499 -0.001011 -0.005799 2.08830 2.02096 7.10931 0.002499 0.001011 -0.005799 7.32032 10.12215 7.51105 0.040187 0.008123 0.008429 7.32032 5.93345 7.51105 0.040187 -0.008123 0.008429 0.80707 10.99501 4.00909 0.008997 -0.004649 0.007884 0.80707 5.06059 4.00909 0.008997 0.004649 0.007884 2.97929 11.99372 9.15557 0.006397 -0.013271 0.015356 2.97929 4.06188 9.15557 0.006397 0.013271 0.015356 7.75037 12.07029 9.43474 -0.004868 -0.003707 0.019385 7.75037 3.98531 9.43474 -0.004868 0.003707 0.019385 0.24587 13.24535 9.21186 0.006608 0.005684 0.004162 0.24587 2.81025 9.21186 0.006608 -0.005684 0.004162 7.77401 14.50763 9.37981 0.000459 0.005956 0.012216 7.77401 1.54797 9.37981 0.000459 -0.005956 0.012216 2.85634 9.56800 9.14916 -0.013222 -0.009456 -0.004042 2.85634 6.48760 9.14916 -0.013222 0.009456 -0.004042 5.00650 10.70861 9.42392 -0.017094 -0.006826 0.011173 5.00650 5.34699 9.42392 -0.017094 0.006826 0.011173 8.64434 13.32871 11.33999 -0.010738 0.001104 -0.023810 8.64434 2.72689 11.33999 -0.010738 -0.001104 -0.023810 3.36396 10.74485 11.23531 -0.005161 -0.003651 0.026161 3.36396 5.31075 11.23531 -0.005161 0.003651 0.026161 5.35749 8.02780 8.68543 -0.026867 0.000000 0.001583 6.51230 0.00000 7.33205 0.000450 0.000000 -0.004052 0.74175 0.00000 8.82383 0.026431 0.000000 -0.006636 0.58685 2.95853 2.00762 -0.001426 -0.002175 -0.003348 0.58685 13.09707 2.00762 -0.001426 0.002175 -0.003348 5.28606 13.62557 8.71640 -0.007302 -0.011596 -0.008623 5.28606 2.43003 8.71640 -0.007302 0.011596 -0.008623 0.42951 10.39330 8.63375 0.000935 -0.006861 0.000505 0.42951 5.66230 8.63375 0.000935 0.006861 0.000505 7.28486 3.11815 2.07216 -0.011240 -0.001521 -0.007972 7.28486 12.93745 2.07216 -0.011240 0.001521 -0.007972 5.33409 0.00000 4.82041 -0.002769 0.000000 0.002287 0.91950 0.00000 11.40741 0.057795 0.000000 -0.014203 1.24793 8.02780 6.18733 0.002293 0.000000 -0.007525 0.65284 8.02780 7.63586 0.001801 0.000000 0.014212 6.95699 10.44894 2.64756 0.004845 0.000178 -0.002468 6.95699 5.60666 2.64756 0.004845 -0.000178 -0.002468 7.76766 9.77062 3.88500 0.005862 -0.003452 -0.002318 7.76766 6.28498 3.88500 0.005862 0.003452 -0.002318 2.39000 13.84491 6.19875 -0.000826 -0.001370 0.004428 2.39000 2.21069 6.19875 -0.000826 0.001370 0.004428 1.19805 14.45580 7.00932 0.003238 -0.004036 0.001938 1.19805 1.59980 7.00932 0.003238 0.004036 0.001938 8.27684 10.24005 7.72039 -0.025921 0.006029 0.000952 8.27684 5.81555 7.72039 -0.025921 -0.006029 0.000952 7.26731 9.68307 6.64188 0.007184 -0.001812 -0.005905 7.26731 6.37253 6.64188 0.007184 0.001812 -0.005905 0.80345 10.02233 3.85414 -0.002281 -0.005481 -0.003655 0.80345 6.03327 3.85414 -0.002281 0.005481 -0.003655 1.32084 11.14747 4.87002 -0.002198 0.010435 0.000071 1.32084 4.90813 4.87002 -0.002198 -0.010435 0.000071 5.47462 8.02780 9.64979 0.013570 0.000000 -0.022555 6.24123 8.02780 8.28901 0.013696 0.000000 0.002848 6.16265 0.00000 6.41624 0.006484 0.000000 -0.009498 0.88560 0.00000 9.82269 -0.018600 0.000000 -0.005148 5.73602 0.00000 7.91606 0.000609 0.000000 0.015843 1.62053 0.00000 8.41664 -0.009369 0.000000 0.011373 1.34500 2.59928 2.57732 -0.000599 -0.000360 -0.000478 1.34500 13.45632 2.57732 -0.000599 0.000360 -0.000478 0.31430 2.14677 1.49624 -0.000446 0.000916 -0.001152 0.31430 13.90883 1.49624 -0.000446 -0.000916 -0.001152 4.49928 13.41270 9.26302 0.008520 -0.003751 -0.002133 4.49928 2.64290 9.26302 0.008520 0.003751 -0.002133 6.00406 14.06035 9.24781 -0.003040 -0.002991 0.003397 6.00406 1.99525 9.24781 -0.003040 0.002991 0.003397 9.51652 10.70718 9.40883 -0.000356 -0.001433 -0.002572 9.51652 5.34842 9.40883 -0.000356 0.001433 -0.002572 1.26897 9.92638 8.97041 -0.002967 0.007400 0.000244 1.26897 6.12922 8.97041 -0.002967 -0.007400 0.000244 7.11043 2.17130 1.84183 -0.001115 0.009722 0.004540 7.11043 13.88430 1.84183 -0.001115 -0.009722 0.004540 6.72515 3.71379 1.51669 0.003758 -0.008915 0.004332 6.72515 12.34181 1.51669 0.003758 0.008915 0.004332 5.68738 0.00000 3.88548 -0.003931 0.000000 0.000865 0.06745 0.00000 11.87273 -0.053770 0.000000 0.017117 4.36025 0.00000 4.73284 0.001856 0.000000 -0.000739 1.62218 0.00000 12.07405 -0.031541 0.000000 -0.006807 ----------------------------------------------------------------------------------- total drift: -0.000041 -0.000000 0.012544 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4791007888 eV energy without entropy= -680.4791007887 energy(sigma->0) = -680.47910079 d Force = 0.2274934E-03[-0.289E-04, 0.484E-03] d Energy = 0.2439057E-03-0.164E-04 d Force = 0.1522470E+00[ 0.153E+00, 0.151E+00] d Ewald = 0.1522459E+00 0.110E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4442347E-03 (-0.6165272E-02) number of electron 559.9999997 magnetization augmentation part 34.9610436 magnetization free energy = -0.670951744233E+03 energy without entropy= -0.670951744233E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1196984E-03 (-0.1429379E-03) number of electron 559.9999997 magnetization augmentation part 34.9609503 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0272 1.0272 free energy = -0.670951863931E+03 energy without entropy= -0.670951863931E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.6519178E-05 (-0.4223969E-05) number of electron 559.9999997 magnetization augmentation part 34.9609503 magnetization free energy = -0.670951857412E+03 energy without entropy= -0.670951857412E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1009 2 -39.8124 3 -39.5836 4 -39.5836 5 -39.9201 6 -40.5818 7 -40.4946 8 -40.4946 9 -44.2026 10 -44.2026 11 -42.4016 12 -42.4016 13 -42.3413 14 -42.3787 15 -42.3188 16 -42.3188 17 -99.0803 18 -99.0803 19 -98.7296 20 -98.7296 21 -97.1046 22 -97.1046 23 -97.2233 24 -97.2233 25 -98.1636 26 -98.3640 27 -98.1843 28 -98.1843 29 -98.0966 30 -97.5067 31 -98.1296 32 -98.1296 33 -78.2759 34 -78.2759 35 -78.5315 36 -78.5315 37 -78.5220 38 -78.5220 39 -78.6948 40 -78.6948 41 -78.2772 42 -78.2772 43 -78.4119 44 -78.4119 45 -78.9754 46 -78.9754 47 -78.2533 48 -78.2533 49 -79.4036 50 -80.2966 51 -80.2966 52 -78.9169 53 -78.9169 54 -79.0071 55 -79.0071 56 -79.9837 57 -79.9837 58 -77.0303 59 -77.0303 60 -76.8773 61 -76.8773 62 -76.8294 63 -76.8294 64 -76.9920 65 -76.9920 66 -77.2146 67 -77.2146 68 -76.9369 69 -76.9369 70 -76.1877 71 -76.1877 72 -76.2907 73 -76.2907 74 -78.5328 75 -78.6459 76 -77.9777 77 -80.2101 78 -80.2101 79 -78.1368 80 -78.1368 81 -78.5435 82 -78.5435 83 -80.3646 84 -80.3646 85 -79.5762 86 -77.9224 87 -43.4590 88 -43.2355 89 -43.3042 90 -43.3042 91 -43.5241 92 -43.5241 93 -42.7775 94 -42.7775 95 -42.4227 96 -42.4227 97 -42.3956 98 -42.3956 99 -42.8913 100 -42.8913 101 -43.6363 102 -43.6363 103 -42.6291 104 -42.6291 105 -42.3496 106 -42.4893 107 -42.3599 108 -40.8436 109 -42.5846 110 -42.2682 111 -43.2174 112 -43.2174 113 -43.4006 114 -43.4006 115 -41.7192 116 -41.7192 117 -41.4419 118 -41.4419 119 -42.1674 120 -42.1674 121 -41.3567 122 -41.3567 123 -43.6850 124 -43.6850 125 -43.7812 126 -43.7812 127 -42.9108 128 -41.7206 129 -43.4478 130 -42.0011 E-fermi : -2.6594 XC(G=0): -3.8716 alpha+bet : -3.0568 Fermi energy: -2.6594239545 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8012 2.00000 2 -33.2968 2.00000 3 -33.2168 2.00000 4 -33.2167 2.00000 5 -32.6360 2.00000 6 -32.5391 2.00000 7 -32.3262 2.00000 8 -32.3257 2.00000 9 -27.5123 2.00000 10 -27.5052 2.00000 11 -27.0992 2.00000 12 -27.0912 2.00000 13 -25.5816 2.00000 14 -25.5753 2.00000 15 -25.4496 2.00000 16 -25.4440 2.00000 17 -24.9951 2.00000 18 -24.9932 2.00000 19 -24.7854 2.00000 20 -24.7824 2.00000 21 -24.7534 2.00000 22 -24.7515 2.00000 23 -24.5001 2.00000 24 -24.4984 2.00000 25 -24.2494 2.00000 26 -24.1223 2.00000 27 -23.7419 2.00000 28 -23.7112 2.00000 29 -23.6816 2.00000 30 -23.6657 2.00000 31 -23.4053 2.00000 32 -23.3532 2.00000 33 -23.3404 2.00000 34 -23.3125 2.00000 35 -23.3086 2.00000 36 -23.2559 2.00000 37 -23.1998 2.00000 38 -23.1841 2.00000 39 -23.1022 2.00000 40 -23.0951 2.00000 41 -23.0210 2.00000 42 -22.9630 2.00000 43 -22.9028 2.00000 44 -22.8850 2.00000 45 -22.8360 2.00000 46 -22.7597 2.00000 47 -22.7563 2.00000 48 -22.7406 2.00000 49 -22.7350 2.00000 50 -22.3926 2.00000 51 -21.5078 2.00000 52 -21.4957 2.00000 53 -21.4188 2.00000 54 -21.4145 2.00000 55 -21.3768 2.00000 56 -21.3568 2.00000 57 -21.3274 2.00000 58 -21.3114 2.00000 59 -21.2630 2.00000 60 -21.2524 2.00000 61 -21.2402 2.00000 62 -21.2264 2.00000 63 -17.9925 2.00000 64 -17.8862 2.00000 65 -17.8174 2.00000 66 -17.7812 2.00000 67 -17.7656 2.00000 68 -17.6695 2.00000 69 -17.6538 2.00000 70 -17.3181 2.00000 71 -17.2418 2.00000 72 -17.1758 2.00000 73 -17.1478 2.00000 74 -16.8246 2.00000 75 -16.7790 2.00000 76 -16.7598 2.00000 77 -16.7335 2.00000 78 -16.7184 2.00000 79 -16.7096 2.00000 80 -16.6463 2.00000 81 -16.6446 2.00000 82 -16.5365 2.00000 83 -16.1629 2.00000 84 -16.1519 2.00000 85 -16.0730 2.00000 86 -16.0639 2.00000 87 -16.0391 2.00000 88 -16.0203 2.00000 89 -15.8879 2.00000 90 -15.8706 2.00000 91 -15.8490 2.00000 92 -15.8408 2.00000 93 -15.8298 2.00000 94 -15.8247 2.00000 95 -13.4769 2.00000 96 -13.3208 2.00000 97 -13.1955 2.00000 98 -13.1147 2.00000 99 -12.9950 2.00000 100 -12.8196 2.00000 101 -12.6413 2.00000 102 -12.5448 2.00000 103 -12.4038 2.00000 104 -12.3541 2.00000 105 -12.2287 2.00000 106 -12.2128 2.00000 107 -12.1895 2.00000 108 -12.0392 2.00000 109 -11.8367 2.00000 110 -11.8306 2.00000 111 -11.7365 2.00000 112 -11.6713 2.00000 113 -11.6617 2.00000 114 -11.5970 2.00000 115 -11.5376 2.00000 116 -11.3446 2.00000 117 -11.3145 2.00000 118 -11.1679 2.00000 119 -11.0926 2.00000 120 -11.0247 2.00000 121 -10.9635 2.00000 122 -10.9537 2.00000 123 -10.8911 2.00000 124 -10.8434 2.00000 125 -10.7589 2.00000 126 -10.7503 2.00000 127 -10.6991 2.00000 128 -10.6577 2.00000 129 -10.5914 2.00000 130 -10.5843 2.00000 131 -10.4963 2.00000 132 -10.4084 2.00000 133 -10.4000 2.00000 134 -10.2071 2.00000 135 -10.1640 2.00000 136 -10.0952 2.00000 137 -10.0799 2.00000 138 -10.0476 2.00000 139 -9.9560 2.00000 140 -9.9255 2.00000 141 -9.6926 2.00000 142 -9.6557 2.00000 143 -9.5481 2.00000 144 -9.4202 2.00000 145 -9.3708 2.00000 146 -9.3693 2.00000 147 -9.3482 2.00000 148 -9.2767 2.00000 149 -9.2480 2.00000 150 -8.9868 2.00000 151 -8.9679 2.00000 152 -8.9075 2.00000 153 -8.8927 2.00000 154 -8.7149 2.00000 155 -8.4007 2.00000 156 -8.3575 2.00000 157 -8.3452 2.00000 158 -8.3172 2.00000 159 -8.2185 2.00000 160 -8.1639 2.00000 161 -8.0522 2.00000 162 -8.0061 2.00000 163 -7.9657 2.00000 164 -7.9012 2.00000 165 -7.8943 2.00000 166 -7.8379 2.00000 167 -7.8036 2.00000 168 -7.7697 2.00000 169 -7.7402 2.00000 170 -7.6661 2.00000 171 -7.6639 2.00000 172 -7.5810 2.00000 173 -7.5060 2.00000 174 -7.4519 2.00000 175 -7.4441 2.00000 176 -7.3318 2.00000 177 -7.3240 2.00000 178 -7.2845 2.00000 179 -7.2797 2.00000 180 -7.2414 2.00000 181 -7.2250 2.00000 182 -7.1971 2.00000 183 -7.1755 2.00000 184 -7.1041 2.00000 185 -7.0672 2.00000 186 -7.0634 2.00000 187 -7.0011 2.00000 188 -6.9810 2.00000 189 -6.9280 2.00000 190 -6.9054 2.00000 191 -6.8976 2.00000 192 -6.8334 2.00000 193 -6.7573 2.00000 194 -6.7030 2.00000 195 -6.6982 2.00000 196 -6.6447 2.00000 197 -6.6085 2.00000 198 -6.5344 2.00000 199 -6.4515 2.00000 200 -6.4374 2.00000 201 -6.4162 2.00000 202 -6.3373 2.00000 203 -6.2393 2.00000 204 -6.2191 2.00000 205 -6.1956 2.00000 206 -6.1242 2.00000 207 -6.1130 2.00000 208 -6.0848 2.00000 209 -6.0761 2.00000 210 -6.0613 2.00000 211 -6.0497 2.00000 212 -6.0251 2.00000 213 -6.0153 2.00000 214 -6.0057 2.00000 215 -6.0043 2.00000 216 -5.9756 2.00000 217 -5.9488 2.00000 218 -5.9332 2.00000 219 -5.9115 2.00000 220 -5.8828 2.00000 221 -5.8777 2.00000 222 -5.8768 2.00000 223 -5.8189 2.00000 224 -5.8101 2.00000 225 -5.7805 2.00000 226 -5.7766 2.00000 227 -5.7593 2.00000 228 -5.7297 2.00000 229 -5.6971 2.00000 230 -5.6842 2.00000 231 -5.6552 2.00000 232 -5.6374 2.00000 233 -5.6241 2.00000 234 -5.5402 2.00000 235 -5.5207 2.00000 236 -5.4666 2.00000 237 -5.4152 2.00000 238 -5.3174 2.00000 239 -5.2885 2.00000 240 -5.2586 2.00000 241 -5.2156 2.00000 242 -5.1873 2.00000 243 -5.1598 2.00000 244 -5.1484 2.00000 245 -5.1366 2.00000 246 -5.1016 2.00000 247 -5.0902 2.00000 248 -5.0816 2.00000 249 -5.0610 2.00000 250 -5.0406 2.00000 251 -5.0175 2.00000 252 -5.0143 2.00000 253 -4.9984 2.00000 254 -4.9874 2.00000 255 -4.9654 2.00000 256 -4.9245 2.00000 257 -4.8750 2.00000 258 -4.8237 2.00000 259 -4.8073 2.00000 260 -4.7857 2.00000 261 -4.7847 2.00000 262 -4.7374 2.00000 263 -4.7294 2.00000 264 -4.7019 2.00000 265 -4.6788 2.00000 266 -4.5753 2.00000 267 -4.4580 2.00000 268 -4.3269 2.00000 269 -3.9077 2.00000 270 -3.7366 2.00000 271 -3.6033 2.00000 272 -3.4645 2.00000 273 -3.1525 2.00000 274 -3.0975 2.00000 275 -3.0932 2.00000 276 -3.0666 2.00000 277 -3.0270 2.00000 278 -2.9455 2.00000 279 -2.9190 2.00000 280 -2.8998 2.00000 281 -0.5629 0.00000 282 0.2188 0.00000 283 0.2564 0.00000 284 0.6946 0.00000 285 1.1221 0.00000 286 1.1789 0.00000 287 1.1984 0.00000 288 1.3633 0.00000 289 1.4594 0.00000 290 1.5497 0.00000 291 1.7291 0.00000 292 1.7591 0.00000 293 1.8138 0.00000 294 1.8537 0.00000 295 1.9800 0.00000 296 2.0479 0.00000 297 2.0886 0.00000 298 2.1803 0.00000 299 2.2369 0.00000 300 2.2574 0.00000 301 2.3531 0.00000 302 2.3841 0.00000 303 2.4365 0.00000 304 2.4770 0.00000 305 2.5812 0.00000 306 2.6374 0.00000 307 2.6988 0.00000 308 2.7803 0.00000 309 2.7945 0.00000 310 2.8027 0.00000 311 2.8538 0.00000 312 2.8775 0.00000 313 2.9095 0.00000 314 2.9651 0.00000 315 3.0555 0.00000 316 3.0628 0.00000 317 3.1402 0.00000 318 3.1696 0.00000 319 3.1864 0.00000 320 3.1984 0.00000 321 3.2892 0.00000 322 3.2923 0.00000 323 3.3400 0.00000 324 3.3829 0.00000 325 3.4224 0.00000 326 3.4292 0.00000 327 3.5041 0.00000 328 3.5113 0.00000 329 3.5509 0.00000 330 3.5566 0.00000 331 3.6186 0.00000 332 3.6720 0.00000 333 3.6735 0.00000 334 3.7255 0.00000 335 3.7285 0.00000 336 3.7637 0.00000 337 3.7929 0.00000 338 3.8330 0.00000 339 3.8787 0.00000 340 3.8924 0.00000 341 3.9395 0.00000 342 3.9426 0.00000 343 3.9871 0.00000 344 4.0172 0.00000 345 4.0272 0.00000 346 4.0487 0.00000 347 4.0566 0.00000 348 4.0881 0.00000 349 4.1246 0.00000 350 4.1409 0.00000 351 4.1766 0.00000 352 4.1804 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8012 2.00000 2 -33.2968 2.00000 3 -33.2168 2.00000 4 -33.2167 2.00000 5 -32.6360 2.00000 6 -32.5391 2.00000 7 -32.3262 2.00000 8 -32.3257 2.00000 9 -27.5122 2.00000 10 -27.5051 2.00000 11 -27.0994 2.00000 12 -27.0913 2.00000 13 -25.5810 2.00000 14 -25.5746 2.00000 15 -25.4503 2.00000 16 -25.4446 2.00000 17 -24.9952 2.00000 18 -24.9933 2.00000 19 -24.7854 2.00000 20 -24.7824 2.00000 21 -24.7535 2.00000 22 -24.7516 2.00000 23 -24.4997 2.00000 24 -24.4980 2.00000 25 -24.2494 2.00000 26 -24.1223 2.00000 27 -23.7413 2.00000 28 -23.7107 2.00000 29 -23.6840 2.00000 30 -23.6676 2.00000 31 -23.4048 2.00000 32 -23.3522 2.00000 33 -23.3380 2.00000 34 -23.3132 2.00000 35 -23.3076 2.00000 36 -23.2554 2.00000 37 -23.1999 2.00000 38 -23.1844 2.00000 39 -23.0998 2.00000 40 -23.0939 2.00000 41 -23.0211 2.00000 42 -22.9642 2.00000 43 -22.9052 2.00000 44 -22.8865 2.00000 45 -22.8359 2.00000 46 -22.7592 2.00000 47 -22.7556 2.00000 48 -22.7415 2.00000 49 -22.7359 2.00000 50 -22.3926 2.00000 51 -21.5051 2.00000 52 -21.4933 2.00000 53 -21.4092 2.00000 54 -21.4075 2.00000 55 -21.3779 2.00000 56 -21.3547 2.00000 57 -21.3370 2.00000 58 -21.3211 2.00000 59 -21.2645 2.00000 60 -21.2544 2.00000 61 -21.2403 2.00000 62 -21.2263 2.00000 63 -17.9958 2.00000 64 -17.8862 2.00000 65 -17.8176 2.00000 66 -17.7750 2.00000 67 -17.7659 2.00000 68 -17.6798 2.00000 69 -17.6602 2.00000 70 -17.3177 2.00000 71 -17.2415 2.00000 72 -17.1475 2.00000 73 -17.1432 2.00000 74 -16.8246 2.00000 75 -16.7787 2.00000 76 -16.7598 2.00000 77 -16.7329 2.00000 78 -16.7186 2.00000 79 -16.7112 2.00000 80 -16.6451 2.00000 81 -16.6440 2.00000 82 -16.5570 2.00000 83 -16.1620 2.00000 84 -16.1525 2.00000 85 -16.0732 2.00000 86 -16.0654 2.00000 87 -16.0397 2.00000 88 -16.0202 2.00000 89 -15.8871 2.00000 90 -15.8709 2.00000 91 -15.8489 2.00000 92 -15.8389 2.00000 93 -15.8305 2.00000 94 -15.8248 2.00000 95 -13.4281 2.00000 96 -13.2703 2.00000 97 -13.1868 2.00000 98 -13.1193 2.00000 99 -13.0545 2.00000 100 -12.9018 2.00000 101 -12.6378 2.00000 102 -12.5444 2.00000 103 -12.4006 2.00000 104 -12.3520 2.00000 105 -12.2306 2.00000 106 -12.2125 2.00000 107 -12.1900 2.00000 108 -12.0368 2.00000 109 -11.8683 2.00000 110 -11.8587 2.00000 111 -11.7530 2.00000 112 -11.6582 2.00000 113 -11.6259 2.00000 114 -11.5258 2.00000 115 -11.5218 2.00000 116 -11.3354 2.00000 117 -11.3213 2.00000 118 -11.1953 2.00000 119 -11.1031 2.00000 120 -11.0645 2.00000 121 -10.9331 2.00000 122 -10.9034 2.00000 123 -10.8996 2.00000 124 -10.8471 2.00000 125 -10.7959 2.00000 126 -10.7946 2.00000 127 -10.7389 2.00000 128 -10.6576 2.00000 129 -10.5793 2.00000 130 -10.5691 2.00000 131 -10.4421 2.00000 132 -10.4177 2.00000 133 -10.3769 2.00000 134 -10.1695 2.00000 135 -10.1587 2.00000 136 -10.0911 2.00000 137 -10.0864 2.00000 138 -10.0501 2.00000 139 -9.9689 2.00000 140 -9.9209 2.00000 141 -9.7122 2.00000 142 -9.6787 2.00000 143 -9.5579 2.00000 144 -9.4233 2.00000 145 -9.4083 2.00000 146 -9.3530 2.00000 147 -9.3197 2.00000 148 -9.2746 2.00000 149 -9.1350 2.00000 150 -9.0378 2.00000 151 -8.9779 2.00000 152 -8.9467 2.00000 153 -8.8868 2.00000 154 -8.6903 2.00000 155 -8.4476 2.00000 156 -8.4050 2.00000 157 -8.3706 2.00000 158 -8.2937 2.00000 159 -8.2123 2.00000 160 -8.1607 2.00000 161 -7.9907 2.00000 162 -7.9860 2.00000 163 -7.9608 2.00000 164 -7.9557 2.00000 165 -7.9178 2.00000 166 -7.8393 2.00000 167 -7.7694 2.00000 168 -7.7619 2.00000 169 -7.7309 2.00000 170 -7.6464 2.00000 171 -7.6398 2.00000 172 -7.5687 2.00000 173 -7.4944 2.00000 174 -7.4857 2.00000 175 -7.4716 2.00000 176 -7.4078 2.00000 177 -7.3890 2.00000 178 -7.2827 2.00000 179 -7.2332 2.00000 180 -7.2128 2.00000 181 -7.1730 2.00000 182 -7.1553 2.00000 183 -7.1203 2.00000 184 -7.0797 2.00000 185 -7.0555 2.00000 186 -7.0448 2.00000 187 -7.0229 2.00000 188 -6.9395 2.00000 189 -6.9367 2.00000 190 -6.8866 2.00000 191 -6.8850 2.00000 192 -6.8178 2.00000 193 -6.8177 2.00000 194 -6.7167 2.00000 195 -6.7159 2.00000 196 -6.6910 2.00000 197 -6.6638 2.00000 198 -6.5322 2.00000 199 -6.4476 2.00000 200 -6.4080 2.00000 201 -6.3547 2.00000 202 -6.3070 2.00000 203 -6.2742 2.00000 204 -6.2191 2.00000 205 -6.1880 2.00000 206 -6.1450 2.00000 207 -6.1076 2.00000 208 -6.0813 2.00000 209 -6.0513 2.00000 210 -6.0474 2.00000 211 -6.0288 2.00000 212 -6.0240 2.00000 213 -6.0183 2.00000 214 -6.0017 2.00000 215 -5.9902 2.00000 216 -5.9862 2.00000 217 -5.9712 2.00000 218 -5.9578 2.00000 219 -5.9256 2.00000 220 -5.9096 2.00000 221 -5.8661 2.00000 222 -5.8644 2.00000 223 -5.8483 2.00000 224 -5.8095 2.00000 225 -5.7901 2.00000 226 -5.7733 2.00000 227 -5.7639 2.00000 228 -5.7519 2.00000 229 -5.7108 2.00000 230 -5.6875 2.00000 231 -5.6782 2.00000 232 -5.6241 2.00000 233 -5.6108 2.00000 234 -5.5022 2.00000 235 -5.4907 2.00000 236 -5.4624 2.00000 237 -5.4017 2.00000 238 -5.3401 2.00000 239 -5.2815 2.00000 240 -5.2723 2.00000 241 -5.1961 2.00000 242 -5.1894 2.00000 243 -5.1716 2.00000 244 -5.1580 2.00000 245 -5.1551 2.00000 246 -5.1166 2.00000 247 -5.1149 2.00000 248 -5.0998 2.00000 249 -5.0796 2.00000 250 -5.0497 2.00000 251 -5.0454 2.00000 252 -5.0148 2.00000 253 -5.0133 2.00000 254 -4.9600 2.00000 255 -4.9207 2.00000 256 -4.9117 2.00000 257 -4.8810 2.00000 258 -4.8743 2.00000 259 -4.8177 2.00000 260 -4.7980 2.00000 261 -4.7752 2.00000 262 -4.7457 2.00000 263 -4.7312 2.00000 264 -4.7046 2.00000 265 -4.6868 2.00000 266 -4.5722 2.00000 267 -4.4569 2.00000 268 -4.3295 2.00000 269 -3.8603 2.00000 270 -3.6968 2.00000 271 -3.6434 2.00000 272 -3.5046 2.00000 273 -3.1551 2.00000 274 -3.0974 2.00000 275 -3.0944 2.00000 276 -3.0714 2.00000 277 -3.0077 2.00000 278 -2.9341 2.00000 279 -2.9338 2.00000 280 -2.9107 2.00000 281 -0.0718 0.00000 282 -0.0398 0.00000 283 0.5450 0.00000 284 0.7177 0.00000 285 0.7493 0.00000 286 0.9013 0.00000 287 0.9246 0.00000 288 1.2260 0.00000 289 1.6105 0.00000 290 1.7080 0.00000 291 1.7232 0.00000 292 1.7727 0.00000 293 1.8662 0.00000 294 1.8922 0.00000 295 1.9774 0.00000 296 2.0820 0.00000 297 2.1202 0.00000 298 2.1466 0.00000 299 2.2270 0.00000 300 2.3490 0.00000 301 2.3753 0.00000 302 2.4220 0.00000 303 2.5125 0.00000 304 2.5582 0.00000 305 2.5885 0.00000 306 2.6387 0.00000 307 2.6913 0.00000 308 2.6935 0.00000 309 2.7740 0.00000 310 2.7979 0.00000 311 2.8307 0.00000 312 2.8953 0.00000 313 2.9206 0.00000 314 3.0036 0.00000 315 3.0292 0.00000 316 3.0933 0.00000 317 3.1706 0.00000 318 3.1737 0.00000 319 3.2188 0.00000 320 3.2294 0.00000 321 3.2387 0.00000 322 3.2634 0.00000 323 3.2774 0.00000 324 3.3616 0.00000 325 3.3970 0.00000 326 3.4237 0.00000 327 3.4586 0.00000 328 3.4795 0.00000 329 3.5336 0.00000 330 3.5892 0.00000 331 3.6069 0.00000 332 3.6509 0.00000 333 3.6696 0.00000 334 3.7344 0.00000 335 3.7580 0.00000 336 3.7606 0.00000 337 3.7774 0.00000 338 3.8061 0.00000 339 3.8062 0.00000 340 3.8195 0.00000 341 3.8718 0.00000 342 3.9079 0.00000 343 3.9114 0.00000 344 3.9333 0.00000 345 3.9744 0.00000 346 4.0544 0.00000 347 4.0575 0.00000 348 4.0934 0.00000 349 4.1152 0.00000 350 4.1210 0.00000 351 4.1657 0.00000 352 4.1717 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.522 -1.095 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.095 -1.335 0.000 0.003 -0.001 0.000 0.003 -0.001 0.000 0.000 -18.263 -0.000 0.000 -17.963 -0.000 0.000 0.001 0.003 -0.000 -18.268 0.007 -0.000 -17.968 0.007 -0.001 -0.001 0.000 0.007 -18.260 0.000 0.007 -17.960 0.000 0.000 -17.963 -0.000 0.000 -17.661 -0.000 0.000 0.001 0.003 -0.000 -17.968 0.007 -0.000 -17.666 0.007 -0.001 -0.001 0.000 0.007 -17.960 0.000 0.007 -17.659 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.000 -0.000 0.002 0.000 0.000 0.002 0.000 0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.006 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.021 0.000 -0.048 0.021 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.195 0.000 -0.224 0.087 0.000 0.190 -0.073 0.000 0.000 -0.009 0.008 0.001 0.000 0.000 3.141 0.000 0.000 -1.129 0.000 0.000 0.056 -0.039 0.000 0.000 0.000 0.047 -0.224 0.000 2.598 0.367 0.000 -0.652 -0.295 0.000 0.000 -0.038 0.005 0.008 -0.021 0.087 0.000 0.367 3.170 0.000 -0.295 -1.137 0.000 0.000 -0.015 -0.026 -0.026 0.000 0.000 -1.129 0.000 0.000 1.128 0.000 0.000 -0.048 0.032 0.000 0.000 0.000 -0.048 0.190 0.000 -0.652 -0.295 0.000 0.714 0.226 0.000 0.000 0.029 -0.003 -0.007 0.021 -0.073 0.000 -0.295 -1.137 0.000 0.226 1.115 0.000 0.000 0.012 0.020 0.025 0.000 0.000 0.056 0.000 0.000 -0.048 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.039 0.000 0.000 0.032 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.009 0.000 -0.038 -0.015 0.000 0.029 0.012 0.000 0.000 0.005 -0.001 -0.001 -0.004 0.008 0.000 0.005 -0.026 0.000 -0.003 0.020 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.008 -0.026 0.000 -0.007 0.025 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130498 Edisp (eV): -9.52761 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127407.50132126711.29599************ -0.00000 -0.00000 711.88373 Hartree136414.41504136405.31077************ -0.00000 -0.00000 440.61982 E(xc) -2505.56884 -2509.41246 -2506.57070 0.00000 0.00000 2.14432 Local ************************254695.37885 -0.00000 -0.00000 -1102.73972 n-local -683.03438 -691.84234 -680.60599 -0.00000 0.00000 -2.71410 augment 154.44853 170.05403 155.97057 -0.00000 -0.00000 -2.64561 Kinetic 10155.59158 10374.43079 10178.41019 0.00000 -0.00000 -47.11971 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.70603 -11.20903 -8.36085 -0.00000 -0.00000 0.41592 ------------------------------------------------------------------------------------- Total -5.41100 -5.84453 -3.91085 0.00000 0.00000 -0.15534 in kB -2.24940 -2.42963 -1.62578 0.00000 0.00000 -0.06458 external pressure = -2.10 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.601E+02 -.181E-11 0.133E+04 0.595E+02 0.133E-11 -.133E+04 0.575E+00 0.000E+00 -.136E+01 -.518E-02 0.315E-11 0.791E-03 -.508E+02 -.193E-11 0.874E+03 0.503E+02 0.399E-13 -.870E+03 0.527E+00 0.000E+00 -.317E+01 -.199E-02 0.235E-11 0.247E-02 0.862E+02 -.656E+02 0.668E+03 -.864E+02 0.651E+02 -.665E+03 0.126E+00 0.414E+00 -.240E+01 -.419E-02 -.147E-02 -.249E-02 0.862E+02 0.656E+02 0.668E+03 -.864E+02 -.651E+02 -.665E+03 0.126E+00 -.414E+00 -.240E+01 -.419E-02 0.147E-02 -.249E-02 -.828E+02 0.190E-11 0.773E+03 0.824E+02 -.103E-12 -.773E+03 0.331E+00 0.000E+00 -.605E+00 0.336E-02 -.330E-11 0.695E-04 -.605E+02 0.115E-11 0.135E+04 0.591E+02 0.169E-11 -.134E+04 0.130E+01 0.000E+00 -.255E+01 -.185E-02 -.315E-12 -.429E-02 -.598E+01 -.443E+02 0.135E+04 0.712E+01 0.448E+02 -.135E+04 -.104E+01 -.438E+00 -.306E+01 0.469E-03 0.283E-02 -.206E-02 -.598E+01 0.443E+02 0.135E+04 0.712E+01 -.448E+02 -.135E+04 -.104E+01 0.438E+00 -.306E+01 0.469E-03 -.283E-02 -.206E-02 -.469E+01 0.212E+02 0.230E+03 0.441E+01 -.205E+02 -.229E+03 0.294E+00 -.631E+00 -.108E+01 0.398E-03 0.270E-05 -.203E-03 -.469E+01 -.212E+02 0.230E+03 0.441E+01 0.205E+02 -.229E+03 0.294E+00 0.631E+00 -.108E+01 0.398E-03 -.270E-05 -.203E-03 -.140E+02 0.641E+01 -.130E+03 0.139E+02 -.579E+01 0.132E+03 0.752E-01 -.602E+00 -.191E+01 0.682E-03 -.649E-03 0.868E-03 -.140E+02 -.641E+01 -.130E+03 0.139E+02 0.579E+01 0.132E+03 0.752E-01 0.602E+00 -.191E+01 0.682E-03 0.649E-03 0.868E-03 0.113E+02 -.410E-12 -.152E+03 -.116E+02 -.933E-12 0.153E+03 0.290E+00 0.000E+00 -.154E+01 0.670E-03 -.105E-11 0.113E-02 0.532E+01 0.643E-12 -.136E+03 -.497E+01 -.148E-12 0.137E+03 -.355E+00 0.000E+00 -.122E+01 -.237E-03 0.864E-12 0.546E-05 -.703E+00 0.196E+02 -.151E+03 0.437E+00 -.194E+02 0.153E+03 0.261E+00 -.121E+00 -.189E+01 -.816E-03 -.968E-03 0.851E-03 -.703E+00 -.196E+02 -.151E+03 0.437E+00 0.194E+02 0.153E+03 0.261E+00 0.121E+00 -.189E+01 -.816E-03 0.968E-03 0.851E-03 0.609E+01 0.270E+02 0.787E+02 -.632E+01 -.290E+02 -.746E+02 0.251E+00 0.205E+01 -.414E+01 0.255E-02 -.233E-02 0.441E-02 0.609E+01 -.270E+02 0.787E+02 -.632E+01 0.290E+02 -.746E+02 0.251E+00 -.205E+01 -.414E+01 0.255E-02 0.233E-02 0.441E-02 -.309E+01 0.132E+02 0.109E+03 0.440E+01 -.139E+02 -.108E+03 -.130E+01 0.651E+00 -.573E+00 -.379E-02 -.209E-02 0.417E-02 -.309E+01 -.132E+02 0.109E+03 0.440E+01 0.139E+02 -.108E+03 -.130E+01 -.651E+00 -.573E+00 -.379E-02 0.209E-02 0.417E-02 0.224E+02 0.433E+02 -.859E+03 -.208E+02 -.439E+02 0.866E+03 -.165E+01 0.508E+00 -.684E+01 0.292E-02 0.651E-04 -.248E-02 0.224E+02 -.433E+02 -.859E+03 -.208E+02 0.439E+02 0.866E+03 -.165E+01 -.508E+00 -.684E+01 0.292E-02 -.651E-04 -.248E-02 -.827E+01 0.158E+02 -.845E+03 0.906E+01 -.145E+02 0.853E+03 -.805E+00 -.132E+01 -.774E+01 -.177E-02 -.102E-03 -.492E-02 -.827E+01 -.158E+02 -.845E+03 0.906E+01 0.145E+02 0.853E+03 -.805E+00 0.132E+01 -.774E+01 -.177E-02 0.102E-03 -.492E-02 0.116E+02 -.132E-12 0.866E+03 -.115E+02 0.152E-11 -.866E+03 -.163E+00 0.000E+00 0.126E+00 0.141E-02 0.215E-11 0.443E-02 -.637E+02 0.326E-11 0.287E+03 0.638E+02 -.954E-12 -.287E+03 -.130E+00 0.000E+00 -.787E+00 -.153E-02 0.506E-11 0.239E-02 -.486E+02 -.546E+02 0.622E+03 0.491E+02 0.549E+02 -.621E+03 -.337E+00 -.234E+00 -.697E+00 0.381E-04 -.448E-03 -.158E-02 -.486E+02 0.546E+02 0.622E+03 0.491E+02 -.549E+02 -.621E+03 -.337E+00 0.234E+00 -.697E+00 0.381E-04 0.448E-03 -.158E-02 0.128E+02 -.108E-11 0.100E+04 -.123E+02 0.405E-12 -.100E+04 -.611E+00 0.000E+00 0.561E+00 0.455E-02 -.288E-11 -.105E-01 0.281E+02 -.169E-11 0.110E+04 -.286E+02 0.799E-11 -.110E+04 0.556E+00 0.000E+00 0.613E+00 0.307E-02 -.181E-11 -.158E-02 0.482E+02 -.329E+02 0.110E+04 -.488E+02 0.333E+02 -.110E+04 0.535E+00 -.404E+00 0.103E+01 0.101E-03 0.382E-02 -.632E-02 0.482E+02 0.329E+02 0.110E+04 -.488E+02 -.333E+02 -.110E+04 0.535E+00 0.404E+00 0.103E+01 0.101E-03 -.382E-02 -.632E-02 -.145E+03 -.135E+03 -.143E+03 0.172E+03 0.163E+03 0.161E+03 -.263E+02 -.282E+02 -.184E+02 -.172E-01 0.888E-02 0.443E-02 -.145E+03 0.135E+03 -.143E+03 0.172E+03 -.163E+03 0.161E+03 -.263E+02 0.282E+02 -.184E+02 -.172E-01 -.888E-02 0.443E-02 -.128E+03 0.246E+03 -.303E+02 0.155E+03 -.281E+03 0.362E+02 -.272E+02 0.358E+02 -.583E+01 -.508E-02 -.441E-02 0.199E-02 -.128E+03 -.246E+03 -.303E+02 0.155E+03 0.281E+03 0.362E+02 -.272E+02 -.358E+02 -.583E+01 -.508E-02 0.441E-02 0.199E-02 0.234E+03 0.656E+02 -.131E+03 -.277E+03 -.724E+02 0.147E+03 0.425E+02 0.685E+01 -.160E+02 0.123E-01 0.472E-02 0.450E-02 0.234E+03 -.656E+02 -.131E+03 -.277E+03 0.724E+02 0.147E+03 0.425E+02 -.685E+01 -.160E+02 0.123E-01 -.472E-02 0.450E-02 -.878E+02 -.200E+03 -.850E+02 0.102E+03 0.238E+03 0.965E+02 -.139E+02 -.381E+02 -.116E+02 0.562E-02 -.478E-02 0.908E-02 -.878E+02 0.200E+03 -.850E+02 0.102E+03 -.238E+03 0.965E+02 -.139E+02 0.381E+02 -.116E+02 0.562E-02 0.478E-02 0.908E-02 -.550E+02 0.216E+03 -.585E+02 0.619E+02 -.256E+03 0.697E+02 -.687E+01 0.402E+02 -.113E+02 0.518E-03 0.402E-03 0.710E-02 -.550E+02 -.216E+03 -.585E+02 0.619E+02 0.256E+03 0.697E+02 -.687E+01 -.402E+02 -.113E+02 0.518E-03 -.402E-03 0.710E-02 0.199E+03 -.387E+02 0.117E+02 -.237E+03 0.512E+02 -.459E+01 0.372E+02 -.125E+02 -.711E+01 0.328E-02 -.136E-01 0.297E-02 0.199E+03 0.387E+02 0.117E+02 -.237E+03 -.512E+02 -.459E+01 0.372E+02 0.125E+02 -.711E+01 0.328E-02 0.136E-01 0.297E-02 0.167E+02 -.185E+02 0.610E+03 -.220E+02 0.289E+02 -.643E+03 0.527E+01 -.104E+02 0.329E+02 0.453E-02 -.377E-02 -.764E-02 0.167E+02 0.185E+02 0.610E+03 -.220E+02 -.289E+02 -.643E+03 0.527E+01 0.104E+02 0.329E+02 0.453E-02 0.377E-02 -.764E-02 -.691E+02 0.176E+02 0.654E+03 0.770E+02 -.165E+02 -.695E+03 -.794E+01 -.115E+01 0.412E+02 -.520E-02 -.832E-02 0.672E-03 -.691E+02 -.176E+02 0.654E+03 0.770E+02 0.165E+02 -.695E+03 -.794E+01 0.115E+01 0.412E+02 -.520E-02 0.832E-02 0.672E-03 0.128E+03 0.134E-11 -.169E+03 -.920E+02 -.778E-12 0.185E+03 -.365E+02 0.000E+00 -.155E+02 0.115E-01 0.348E-11 -.673E-02 -.371E+02 0.437E+02 0.629E+03 0.594E+02 -.265E+02 -.635E+03 -.224E+02 -.173E+02 0.591E+01 -.799E-02 -.840E-02 -.828E-04 -.371E+02 -.437E+02 0.629E+03 0.594E+02 0.265E+02 -.635E+03 -.224E+02 0.173E+02 0.591E+01 -.799E-02 0.840E-02 -.828E-04 -.188E+03 -.112E+03 -.223E+03 0.211E+03 0.110E+03 0.260E+03 -.225E+02 0.247E+01 -.366E+02 0.985E-04 0.110E-02 0.286E-02 -.188E+03 0.112E+03 -.223E+03 0.211E+03 -.110E+03 0.260E+03 -.225E+02 -.247E+01 -.366E+02 0.985E-04 -.110E-02 0.286E-02 -.188E+02 0.156E+03 -.307E+03 -.101E+02 -.149E+03 0.332E+03 0.290E+02 -.741E+01 -.251E+02 -.182E-01 -.702E-02 -.466E-02 -.188E+02 -.156E+03 -.307E+03 -.101E+02 0.149E+03 0.332E+03 0.290E+02 0.741E+01 -.251E+02 -.182E-01 0.702E-02 -.466E-02 0.488E+02 0.678E+02 0.539E+03 -.589E+02 -.429E+02 -.555E+03 0.101E+02 -.249E+02 0.158E+02 0.713E-02 -.515E-02 0.646E-02 0.488E+02 -.678E+02 0.539E+03 -.589E+02 0.429E+02 -.555E+03 0.101E+02 0.249E+02 0.158E+02 0.713E-02 0.515E-02 0.646E-02 0.721E+02 -.249E+03 -.643E+03 -.821E+02 0.284E+03 0.632E+03 0.101E+02 -.344E+02 0.120E+02 -.116E-01 -.218E-03 -.670E-02 0.721E+02 0.249E+03 -.643E+03 -.821E+02 -.284E+03 0.632E+03 0.101E+02 0.344E+02 0.120E+02 -.116E-01 0.218E-03 -.670E-02 0.133E+03 0.288E+03 -.749E+03 -.149E+03 -.321E+03 0.743E+03 0.161E+02 0.336E+02 0.623E+01 0.682E-03 0.138E-02 -.603E-02 0.133E+03 -.288E+03 -.749E+03 -.149E+03 0.321E+03 0.743E+03 0.161E+02 -.336E+02 0.623E+01 0.682E-03 -.138E-02 -.603E-02 -.263E+03 0.219E+02 -.654E+03 0.299E+03 -.170E+02 0.641E+03 -.362E+02 -.497E+01 0.134E+02 -.704E-04 0.852E-03 -.464E-02 -.263E+03 -.219E+02 -.654E+03 0.299E+03 0.170E+02 0.641E+03 -.362E+02 0.497E+01 0.134E+02 -.704E-04 -.852E-03 -.464E-02 0.186E+03 -.196E+03 -.721E+03 -.207E+03 0.224E+03 0.712E+03 0.210E+02 -.278E+02 0.842E+01 0.618E-02 0.230E-02 -.500E-02 0.186E+03 0.196E+03 -.721E+03 -.207E+03 -.224E+03 0.712E+03 0.210E+02 0.278E+02 0.842E+01 0.618E-02 -.230E-02 -.500E-02 0.131E+03 0.221E+03 -.659E+03 -.148E+03 -.248E+03 0.648E+03 0.168E+02 0.266E+02 0.110E+02 0.373E-02 -.958E-03 -.253E-02 0.131E+03 -.221E+03 -.659E+03 -.148E+03 0.248E+03 0.648E+03 0.168E+02 -.266E+02 0.110E+02 0.373E-02 0.958E-03 -.253E-02 -.280E+03 0.562E+02 -.750E+03 0.320E+03 -.636E+02 0.745E+03 -.401E+02 0.744E+01 0.481E+01 0.149E-02 0.321E-02 -.810E-02 -.280E+03 -.562E+02 -.750E+03 0.320E+03 0.636E+02 0.745E+03 -.401E+02 -.744E+01 0.481E+01 0.149E-02 -.321E-02 -.810E-02 0.117E+01 0.489E+02 -.125E+04 0.331E+01 -.476E+02 0.131E+04 -.451E+01 -.125E+01 -.531E+02 0.529E-02 -.393E-02 0.936E-02 0.117E+01 -.489E+02 -.125E+04 0.331E+01 0.476E+02 0.131E+04 -.451E+01 0.125E+01 -.531E+02 0.529E-02 0.393E-02 0.936E-02 0.346E+02 0.193E+02 -.125E+04 -.422E+02 -.199E+02 0.130E+04 0.764E+01 0.636E+00 -.536E+02 0.183E-02 0.236E-02 -.133E-01 0.346E+02 -.193E+02 -.125E+04 -.422E+02 0.199E+02 0.130E+04 0.764E+01 -.636E+00 -.536E+02 0.183E-02 -.236E-02 -.133E-01 -.127E+03 -.899E-12 -.589E+03 0.954E+02 -.584E-12 0.571E+03 0.313E+02 0.000E+00 0.181E+02 -.689E-03 0.242E-11 0.177E-01 0.138E+03 0.256E-11 -.259E+03 -.102E+03 -.207E-11 0.268E+03 -.356E+02 0.000E+00 -.850E+01 -.255E-02 -.312E-11 0.429E-02 -.146E+03 0.234E-11 -.570E+03 0.116E+03 -.564E-12 0.560E+03 0.305E+02 0.000E+00 0.108E+02 0.177E-02 -.247E-11 0.125E-01 -.148E+01 -.646E+02 0.901E+03 -.665E+01 0.970E+02 -.907E+03 0.814E+01 -.324E+02 0.575E+01 0.749E-02 -.203E-02 0.818E-03 -.148E+01 0.646E+02 0.901E+03 -.665E+01 -.970E+02 -.907E+03 0.814E+01 0.324E+02 0.575E+01 0.749E-02 0.203E-02 0.818E-03 0.123E+03 -.129E+03 -.568E+03 -.122E+03 0.127E+03 0.530E+03 -.108E+01 0.109E+01 0.383E+02 -.805E-03 0.115E-02 0.794E-02 0.123E+03 0.129E+03 -.568E+03 -.122E+03 -.127E+03 0.530E+03 -.108E+01 -.109E+01 0.383E+02 -.805E-03 -.115E-02 0.794E-02 0.101E+03 0.166E+03 -.545E+03 -.109E+03 -.167E+03 0.510E+03 0.798E+01 0.116E+01 0.353E+02 -.230E-02 -.223E-02 -.626E-02 0.101E+03 -.166E+03 -.545E+03 -.109E+03 0.167E+03 0.510E+03 0.798E+01 -.116E+01 0.353E+02 -.230E-02 0.223E-02 -.626E-02 0.150E+02 0.607E+01 0.862E+03 0.585E+01 0.365E+01 -.838E+03 -.208E+02 -.970E+01 -.240E+02 0.916E-02 -.460E-02 -.102E-01 0.150E+02 -.607E+01 0.862E+03 0.585E+01 -.365E+01 -.838E+03 -.208E+02 0.970E+01 -.240E+02 0.916E-02 0.460E-02 -.102E-01 0.612E+02 -.496E-12 0.274E+03 -.382E+02 -.335E-12 -.242E+03 -.229E+02 0.000E+00 -.321E+02 0.141E-02 -.398E-11 0.264E-03 -.135E+03 0.368E-12 -.948E+03 0.139E+03 0.115E-12 0.908E+03 -.467E+01 0.000E+00 0.396E+02 0.150E-01 -.919E-12 -.405E-02 0.416E+02 -.147E-12 0.874E+02 -.435E+02 -.117E-12 -.957E+02 0.185E+01 0.000E+00 0.830E+01 0.103E-02 0.560E-12 0.225E-03 0.897E+02 -.140E-12 -.921E+02 -.969E+02 -.160E-12 0.967E+02 0.710E+01 0.000E+00 -.464E+01 0.399E-03 0.541E-12 -.263E-03 0.536E+02 0.965E+01 0.149E+03 -.594E+02 -.981E+01 -.153E+03 0.579E+01 0.146E+00 0.373E+01 -.333E-03 -.922E-03 -.427E-03 0.536E+02 -.965E+01 0.149E+03 -.594E+02 0.981E+01 -.153E+03 0.579E+01 -.146E+00 0.373E+01 -.333E-03 0.922E-03 -.427E-03 -.949E+00 0.528E+02 0.309E+02 0.750E+00 -.581E+02 -.257E+02 0.182E+00 0.521E+01 -.518E+01 -.363E-03 -.791E-03 -.108E-04 -.949E+00 -.528E+02 0.309E+02 0.750E+00 0.581E+02 -.257E+02 0.182E+00 -.521E+01 -.518E+01 -.363E-03 0.791E-03 -.108E-04 -.421E+02 -.690E+01 0.731E+02 0.449E+02 0.527E+01 -.807E+02 -.274E+01 0.167E+01 0.757E+01 0.940E-04 -.601E-04 0.474E-03 -.421E+02 0.690E+01 0.731E+02 0.449E+02 -.527E+01 -.807E+02 -.274E+01 -.167E+01 0.757E+01 0.940E-04 0.601E-04 0.474E-03 0.201E+02 -.445E+02 -.187E+02 -.272E+02 0.478E+02 0.182E+02 0.706E+01 -.338E+01 0.507E+00 0.199E-03 -.150E-03 0.445E-03 0.201E+02 0.445E+02 -.187E+02 -.272E+02 -.478E+02 0.182E+02 0.706E+01 0.338E+01 0.507E+00 0.199E-03 0.150E-03 0.445E-03 -.632E+02 0.268E+02 -.682E+02 0.710E+02 -.258E+02 0.702E+02 -.774E+01 -.105E+01 -.193E+01 0.466E-03 -.503E-03 0.364E-04 -.632E+02 -.268E+02 -.682E+02 0.710E+02 0.258E+02 0.702E+02 -.774E+01 0.105E+01 -.193E+01 0.466E-03 0.503E-03 0.364E-04 -.529E+01 0.510E+02 0.530E+02 0.469E+01 -.548E+02 -.604E+02 0.639E+00 0.377E+01 0.733E+01 -.110E-02 -.500E-03 0.720E-03 -.529E+01 -.510E+02 0.530E+02 0.469E+01 0.548E+02 -.604E+02 0.639E+00 -.377E+01 0.733E+01 -.110E-02 0.500E-03 0.720E-03 0.857E+01 0.886E+02 0.976E+02 -.863E+01 -.965E+02 -.989E+02 0.746E-01 0.787E+01 0.133E+01 0.609E-03 -.658E-03 0.500E-03 0.857E+01 -.886E+02 0.976E+02 -.863E+01 0.965E+02 -.989E+02 0.746E-01 -.787E+01 0.133E+01 0.609E-03 0.658E-03 0.500E-03 -.151E+02 0.291E+01 0.141E+02 0.185E+02 -.171E+01 -.812E+01 -.348E+01 -.121E+01 -.595E+01 0.341E-03 -.847E-03 0.344E-03 -.151E+02 -.291E+01 0.141E+02 0.185E+02 0.171E+01 -.812E+01 -.348E+01 0.121E+01 -.595E+01 0.341E-03 0.847E-03 0.344E-03 -.357E+02 0.843E-12 -.218E+03 0.366E+02 -.664E-13 0.226E+03 -.844E+00 0.000E+00 -.848E+01 -.421E-03 0.315E-12 -.971E-05 -.933E+02 -.484E-12 -.543E+02 0.101E+03 -.126E-12 0.507E+02 -.774E+01 0.000E+00 0.362E+01 0.219E-03 0.462E-12 0.111E-02 0.440E+02 0.177E-13 0.528E+02 -.468E+02 -.321E-12 -.605E+02 0.277E+01 0.000E+00 0.762E+01 -.231E-03 -.573E-12 0.649E-03 -.395E+02 0.370E-12 -.180E+03 0.404E+02 -.981E-14 0.187E+03 -.882E+00 0.000E+00 -.696E+01 0.503E-03 -.314E-12 -.332E-03 0.934E+02 0.142E-13 -.115E+03 -.100E+03 -.759E-13 0.121E+03 0.667E+01 0.000E+00 -.522E+01 -.290E-03 -.377E-12 0.460E-03 -.106E+03 0.326E-12 -.547E+02 0.113E+03 -.560E-13 0.511E+02 -.769E+01 0.000E+00 0.360E+01 0.160E-03 -.305E-12 0.476E-03 -.505E+02 0.220E+02 0.965E+02 0.556E+02 -.244E+02 -.928E+02 -.507E+01 0.235E+01 -.380E+01 0.231E-03 0.529E-04 -.370E-03 -.505E+02 -.220E+02 0.965E+02 0.556E+02 0.244E+02 -.928E+02 -.507E+01 -.235E+01 -.380E+01 0.231E-03 -.529E-04 -.370E-03 0.200E+02 0.491E+02 0.193E+03 -.221E+02 -.553E+02 -.197E+03 0.210E+01 0.611E+01 0.398E+01 0.315E-03 -.301E-03 -.383E-03 0.200E+02 -.491E+02 0.193E+03 -.221E+02 0.553E+02 -.197E+03 0.210E+01 -.611E+01 0.398E+01 0.315E-03 0.301E-03 -.383E-03 0.630E+02 -.193E+02 -.164E+03 -.697E+02 0.174E+02 0.169E+03 0.671E+01 0.186E+01 -.431E+01 -.346E-03 -.179E-03 0.436E-03 0.630E+02 0.193E+02 -.164E+03 -.697E+02 -.174E+02 0.169E+03 0.671E+01 -.186E+01 -.431E+01 -.346E-03 0.179E-03 0.436E-03 -.926E+01 -.464E+02 -.163E+03 0.150E+02 0.498E+02 0.167E+03 -.572E+01 -.342E+01 -.391E+01 -.255E-03 -.105E-03 0.382E-03 -.926E+01 0.464E+02 -.163E+03 0.150E+02 -.498E+02 0.167E+03 -.572E+01 0.342E+01 -.391E+01 -.255E-03 0.105E-03 0.382E-03 0.435E+02 0.152E+02 -.191E+03 -.479E+02 -.125E+02 0.197E+03 0.444E+01 -.268E+01 -.633E+01 0.382E-04 -.285E-03 -.609E-03 0.435E+02 -.152E+02 -.191E+03 -.479E+02 0.125E+02 0.197E+03 0.444E+01 0.268E+01 -.633E+01 0.382E-04 0.285E-03 -.609E-03 -.116E+02 0.501E+02 -.133E+03 0.172E+02 -.532E+02 0.135E+03 -.559E+01 0.318E+01 -.211E+01 0.138E-03 -.132E-03 -.482E-03 -.116E+02 -.501E+02 -.133E+03 0.172E+02 0.532E+02 0.135E+03 -.559E+01 -.318E+01 -.211E+01 0.138E-03 0.132E-03 -.482E-03 0.176E+02 0.695E+02 0.167E+03 -.188E+02 -.771E+02 -.169E+03 0.126E+01 0.755E+01 0.170E+01 0.592E-03 -.786E-04 -.981E-03 0.176E+02 -.695E+02 0.167E+03 -.188E+02 0.771E+02 -.169E+03 0.126E+01 -.755E+01 0.170E+01 0.592E-03 0.786E-04 -.981E-03 0.456E+02 -.369E+02 0.198E+03 -.500E+02 0.417E+02 -.202E+03 0.439E+01 -.488E+01 0.435E+01 0.904E-04 0.336E-03 -.137E-02 0.456E+02 0.369E+02 0.198E+03 -.500E+02 -.417E+02 -.202E+03 0.439E+01 0.488E+01 0.435E+01 0.904E-04 -.336E-03 -.137E-02 -.170E+02 0.168E-12 0.146E+03 0.198E+02 -.302E-13 -.153E+03 -.277E+01 0.000E+00 0.678E+01 -.859E-04 -.619E-12 0.112E-03 0.649E+02 0.421E-12 -.206E+03 -.725E+02 0.165E-13 0.209E+03 0.758E+01 0.000E+00 -.385E+01 0.138E-02 -.218E-12 0.263E-03 0.848E+02 -.779E-13 0.520E+02 -.930E+02 0.112E-13 -.525E+02 0.822E+01 0.000E+00 0.555E+00 -.611E-03 -.543E-12 -.160E-04 -.804E+02 -.708E-14 -.210E+03 0.867E+02 0.144E-13 0.216E+03 -.630E+01 0.000E+00 -.571E+01 0.137E-02 -.887E-13 -.107E-02 ----------------------------------------------------------------------------------------------- 0.661E+02 0.635E-11 0.130E+03 0.284E-12 0.509E-12 -.577E-11 -.662E+02 0.000E+00 -.130E+03 0.284E-01 -.259E-10 -.355E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.95532 8.02780 1.53777 -0.001969 0.000000 0.001002 4.45625 8.02780 4.07183 0.004541 0.000000 0.001232 5.58681 13.20175 4.56716 0.003794 -0.000938 0.005267 5.58681 2.85385 4.56716 0.003794 0.000938 0.005267 0.02040 0.00000 4.20565 0.000691 0.000000 -0.002920 3.41178 0.00000 1.34543 0.000643 0.000000 0.001288 2.87299 4.94975 2.17688 0.000184 -0.000147 0.003271 2.87299 11.10585 2.17688 0.000184 0.000147 0.003271 8.87653 12.17430 3.26192 0.000396 0.007322 -0.001674 8.87653 3.88130 3.26192 0.000396 -0.007322 -0.001674 1.39770 12.19564 7.97979 0.003765 0.005810 0.000639 1.39770 3.85996 7.97979 0.003765 -0.005810 0.000639 8.39307 0.00000 8.23226 -0.007515 0.000000 -0.000656 3.45932 8.02780 7.97279 0.009587 0.000000 -0.005325 6.16916 11.79307 8.21107 0.006998 0.007796 0.000715 6.16916 4.26253 8.21107 0.006998 -0.007796 0.000715 8.53437 13.35080 6.15842 0.009123 -0.010836 -0.000992 8.53437 2.70480 6.15842 0.009123 0.010836 -0.000992 3.78851 10.75296 5.93852 -0.003821 -0.003916 -0.016645 3.78851 5.30264 5.93852 -0.003821 0.003916 -0.016645 8.52393 13.28440 9.90515 0.004661 -0.012671 -0.012201 8.52393 2.77120 9.90515 0.004661 0.012671 -0.012201 3.56950 10.76223 9.81387 0.014299 0.016225 0.003167 3.56950 5.29337 9.81387 0.014299 -0.016225 0.003167 1.38041 8.02780 2.77035 -0.000304 0.000000 0.001684 7.55541 8.02780 4.89778 0.001495 0.000000 -0.006383 2.76499 14.11963 3.69397 -0.002775 -0.001250 -0.002531 2.76499 1.93597 3.69397 -0.002775 0.001250 -0.002531 6.45027 0.00000 2.00248 -0.002684 0.000000 0.003609 0.40895 0.00000 1.02776 -0.002073 0.000000 -0.005131 5.69179 5.71271 1.17201 0.002182 0.000060 0.002833 5.69179 10.34289 1.17201 0.002182 -0.000060 0.002833 4.76346 11.64873 6.59702 0.011623 0.005522 0.007582 4.76346 4.40687 6.59702 0.011623 -0.005522 0.007582 9.50132 12.28125 6.44675 0.005513 0.001782 -0.003375 9.50132 3.77435 6.44675 0.005513 -0.001782 -0.003375 7.19541 13.04575 6.66380 -0.017819 0.003270 -0.003066 7.19541 3.00985 6.66380 -0.017819 -0.003270 -0.003066 9.03135 14.68005 6.61233 -0.003701 0.003989 -0.005391 9.03135 1.37555 6.61233 -0.003701 -0.003989 -0.005391 3.94904 9.35537 6.39516 0.001563 -0.008379 -0.004560 3.94904 6.70023 6.39516 0.001563 0.008379 -0.004560 2.38563 11.23859 6.19032 -0.010180 0.003268 0.008754 2.38563 4.81701 6.19032 -0.010180 -0.003268 0.008754 8.42357 13.47690 4.63062 -0.003644 0.006134 0.013105 8.42357 2.57870 4.63062 -0.003644 -0.006134 0.013105 4.03708 10.78308 4.45899 0.004549 -0.003750 0.007912 4.03708 5.27252 4.45899 0.004549 0.003750 0.007912 1.48074 8.02780 7.12787 -0.018004 0.000000 -0.001156 7.80872 10.48691 3.18976 -0.019395 -0.020815 -0.003259 7.80872 5.56869 3.18976 -0.019395 0.020815 -0.003259 2.08830 14.03455 7.10935 0.001470 0.000366 -0.004688 2.08830 2.02105 7.10935 0.001470 -0.000366 -0.004688 7.32105 10.12222 7.51126 0.036533 0.003702 0.002996 7.32105 5.93338 7.51126 0.036533 -0.003702 0.002996 0.80692 10.99510 4.00895 0.017835 -0.011292 0.018877 0.80692 5.06050 4.00895 0.017835 0.011292 0.018877 2.97975 11.99376 9.15565 0.001956 -0.007598 0.008154 2.97975 4.06184 9.15565 0.001956 0.007598 0.008154 7.75034 12.07015 9.43501 -0.006012 -0.004448 0.014748 7.75034 3.98545 9.43501 -0.006012 0.004448 0.014748 0.24594 13.24529 9.21203 0.003661 0.006006 0.001330 0.24594 2.81031 9.21203 0.003661 -0.006006 0.001330 7.77380 14.50759 9.37998 0.000069 0.007516 0.006330 7.77380 1.54801 9.37998 0.000069 -0.007516 0.006330 2.85622 9.56804 9.14908 -0.010966 -0.009763 -0.007588 2.85622 6.48756 9.14908 -0.010966 0.009763 -0.007588 5.00653 10.70839 9.42411 -0.006417 -0.007309 0.005419 5.00653 5.34721 9.42411 -0.006417 0.007309 0.005419 8.64415 13.32888 11.33965 -0.010238 0.001498 -0.014561 8.64415 2.72672 11.33965 -0.010238 -0.001498 -0.014561 3.36388 10.74474 11.23548 -0.000415 -0.003358 -0.004187 3.36388 5.31086 11.23548 -0.000415 0.003358 -0.004187 5.35745 8.02780 8.68468 -0.014233 0.000000 -0.001920 6.51236 0.00000 7.33204 -0.002210 0.000000 -0.003739 0.74165 0.00000 8.82342 0.023843 0.000000 0.004388 0.58660 2.95859 2.00752 0.003611 -0.007011 -0.001148 0.58660 13.09701 2.00752 0.003611 0.007011 -0.001148 5.28601 13.62540 8.71608 -0.006593 -0.013041 -0.010355 5.28601 2.43020 8.71608 -0.006593 0.013041 -0.010355 0.42974 10.39340 8.63402 -0.001147 -0.004688 0.001297 0.42974 5.66220 8.63402 -0.001147 0.004688 0.001297 7.28445 3.11834 2.07244 -0.011848 -0.001124 -0.007182 7.28445 12.93726 2.07244 -0.011848 0.001124 -0.007182 5.33392 0.00000 4.82049 -0.005621 0.000000 0.004324 0.91864 0.00000 11.40749 0.019250 0.000000 -0.015092 1.24715 8.02780 6.18767 0.002869 0.000000 -0.007036 0.65250 8.02780 7.63634 0.002483 0.000000 0.014147 6.95705 10.44854 2.64694 0.015855 0.002230 0.005005 6.95705 5.60706 2.64694 0.015855 -0.002230 0.005005 7.76800 9.77013 3.88466 0.006668 0.003874 -0.007900 7.76800 6.28547 3.88466 0.006668 -0.003874 -0.007900 2.38985 13.84500 6.19873 -0.000385 -0.001839 0.003719 2.38985 2.21060 6.19873 -0.000385 0.001839 0.003719 1.19816 14.45601 7.00953 0.004017 -0.004493 0.002350 1.19816 1.59959 7.00953 0.004017 0.004493 0.002350 8.27736 10.24007 7.72115 -0.022019 0.006645 0.001465 8.27736 5.81553 7.72115 -0.022019 -0.006645 0.001465 7.26859 9.68301 6.64195 0.006861 0.001493 0.000286 7.26859 6.37259 6.64195 0.006861 -0.001493 0.000286 0.80363 10.02222 3.85425 -0.003309 0.001691 -0.003965 0.80363 6.03338 3.85425 -0.003309 -0.001691 -0.003965 1.32100 11.14760 4.87013 -0.008011 0.010039 -0.009543 1.32100 4.90800 4.87013 -0.008011 -0.010039 -0.009543 5.47505 8.02780 9.64898 0.011434 0.000000 -0.020498 6.24140 8.02780 8.28828 0.005033 0.000000 0.004218 6.16253 0.00000 6.41627 0.007214 0.000000 -0.009078 0.88476 0.00000 9.82259 -0.017794 0.000000 -0.011188 5.73614 0.00000 7.91617 0.001730 0.000000 0.015076 1.62083 0.00000 8.41724 -0.007587 0.000000 0.008920 1.34488 2.59921 2.57734 -0.005026 0.002354 -0.003623 1.34488 13.45639 2.57734 -0.005026 -0.002354 -0.003623 0.31414 2.14674 1.49616 -0.000242 0.002715 -0.000131 0.31414 13.90886 1.49616 -0.000242 -0.002715 -0.000131 4.49932 13.41213 9.26256 0.005970 -0.003327 -0.000162 4.49932 2.64347 9.26256 0.005970 0.003327 -0.000162 6.00384 14.06008 9.24765 -0.001217 -0.001392 0.004983 6.00384 1.99552 9.24765 -0.001217 0.001392 0.004983 9.51694 10.70723 9.40926 0.000024 -0.001460 -0.002523 9.51694 5.34837 9.40926 0.000024 0.001460 -0.002523 1.26930 9.92654 8.97042 -0.001737 0.006152 0.001194 1.26930 6.12906 8.97042 -0.001737 -0.006152 0.001194 7.11030 2.17146 1.84202 -0.001480 0.010153 0.004546 7.11030 13.88414 1.84202 -0.001480 -0.010153 0.004546 6.72491 3.71393 1.51670 0.004530 -0.009935 0.005478 6.72491 12.34167 1.51670 0.004530 0.009935 0.005478 5.68707 0.00000 3.88552 -0.002873 0.000000 -0.000194 0.06578 0.00000 11.87228 -0.033371 0.000000 0.005676 4.36004 0.00000 4.73298 0.003759 0.000000 -0.000296 1.62030 0.00000 12.07469 -0.016964 0.000000 0.004701 ----------------------------------------------------------------------------------- total drift: -0.007393 -0.000000 0.001713 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4794648606 eV energy without entropy= -680.4794648606 energy(sigma->0) = -680.47946486 d Force = 0.3485183E-03[ 0.259E-03, 0.438E-03] d Energy = 0.3640719E-03-0.156E-04 d Force =-0.2309520E+00[-0.230E+00,-0.232E+00] d Ewald =-0.2309520E+00 0.370E-08 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000364 1 .order -0.000349 -0.000438 -0.000259 (g-gl).g = 0.227E-02 g.g = 0.212E-02 gl.gl = 0.225E-02 g(Force) = 0.212E-02 g(Stress)= 0.000E+00 ortho =-0.901E-04 gamma = 1.00847 trial = 0.21527 opt step = 0.52887 (harmonic = 0.52887) maximal distance =0.00313357 next E = -680.479638 (d E = -0.00054) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2429822E-03 (-0.1294471E-01) number of electron 559.9999997 magnetization augmentation part 34.9598314 magnetization free energy = -0.670952106913E+03 energy without entropy= -0.670952106913E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2350946E-03 (-0.2881777E-03) number of electron 559.9999997 magnetization augmentation part 34.9596974 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0600 1.0600 free energy = -0.670952342008E+03 energy without entropy= -0.670952342008E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1522716E-04 (-0.9609887E-05) number of electron 559.9999997 magnetization augmentation part 34.9597626 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4309 1.0285 1.8333 free energy = -0.670952326781E+03 energy without entropy= -0.670952326781E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1644323E-05 (-0.4550029E-05) number of electron 559.9999997 magnetization augmentation part 34.9597626 magnetization free energy = -0.670952325136E+03 energy without entropy= -0.670952325136E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1033 2 -39.8146 3 -39.5807 4 -39.5807 5 -39.9187 6 -40.5816 7 -40.4950 8 -40.4950 9 -44.2008 10 -44.2008 11 -42.4033 12 -42.4033 13 -42.3424 14 -42.3804 15 -42.3193 16 -42.3193 17 -99.0798 18 -99.0798 19 -98.7310 20 -98.7310 21 -97.1038 22 -97.1038 23 -97.2235 24 -97.2235 25 -98.1644 26 -98.3660 27 -98.1844 28 -98.1844 29 -98.0959 30 -97.5070 31 -98.1323 32 -98.1323 33 -78.2764 34 -78.2764 35 -78.5335 36 -78.5335 37 -78.5179 38 -78.5179 39 -78.6935 40 -78.6935 41 -78.2783 42 -78.2783 43 -78.4134 44 -78.4134 45 -78.9745 46 -78.9745 47 -78.2549 48 -78.2549 49 -79.4050 50 -80.2933 51 -80.2933 52 -78.9172 53 -78.9172 54 -79.0074 55 -79.0074 56 -79.9825 57 -79.9825 58 -77.0345 59 -77.0345 60 -76.8774 61 -76.8774 62 -76.8301 63 -76.8301 64 -76.9926 65 -76.9926 66 -77.2158 67 -77.2158 68 -76.9403 69 -76.9403 70 -76.1870 71 -76.1870 72 -76.2831 73 -76.2831 74 -78.5345 75 -78.6452 76 -77.9789 77 -80.2091 78 -80.2091 79 -78.1367 80 -78.1367 81 -78.5445 82 -78.5445 83 -80.3636 84 -80.3636 85 -79.5737 86 -77.9217 87 -43.4600 88 -43.2356 89 -43.2957 90 -43.2957 91 -43.5180 92 -43.5180 93 -42.7782 94 -42.7782 95 -42.4227 96 -42.4227 97 -42.3952 98 -42.3952 99 -42.8890 100 -42.8890 101 -43.6330 102 -43.6330 103 -42.6237 104 -42.6237 105 -42.3522 106 -42.4875 107 -42.3586 108 -40.8428 109 -42.5839 110 -42.2708 111 -43.2142 112 -43.2142 113 -43.3992 114 -43.3992 115 -41.7204 116 -41.7204 117 -41.4442 118 -41.4442 119 -42.1682 120 -42.1682 121 -41.3571 122 -41.3571 123 -43.6848 124 -43.6848 125 -43.7801 126 -43.7801 127 -42.9083 128 -41.7100 129 -43.4450 130 -42.0068 E-fermi : -2.6598 XC(G=0): -3.8724 alpha+bet : -3.0568 Fermi energy: -2.6597625088 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8035 2.00000 2 -33.2967 2.00000 3 -33.2172 2.00000 4 -33.2171 2.00000 5 -32.6346 2.00000 6 -32.5411 2.00000 7 -32.3234 2.00000 8 -32.3229 2.00000 9 -27.5100 2.00000 10 -27.5029 2.00000 11 -27.0994 2.00000 12 -27.0913 2.00000 13 -25.5820 2.00000 14 -25.5756 2.00000 15 -25.4513 2.00000 16 -25.4456 2.00000 17 -24.9921 2.00000 18 -24.9903 2.00000 19 -24.7810 2.00000 20 -24.7780 2.00000 21 -24.7511 2.00000 22 -24.7492 2.00000 23 -24.4961 2.00000 24 -24.4944 2.00000 25 -24.2469 2.00000 26 -24.1231 2.00000 27 -23.7414 2.00000 28 -23.7109 2.00000 29 -23.6810 2.00000 30 -23.6651 2.00000 31 -23.4055 2.00000 32 -23.3488 2.00000 33 -23.3381 2.00000 34 -23.3122 2.00000 35 -23.3096 2.00000 36 -23.2572 2.00000 37 -23.1975 2.00000 38 -23.1819 2.00000 39 -23.1033 2.00000 40 -23.0962 2.00000 41 -23.0203 2.00000 42 -22.9620 2.00000 43 -22.9034 2.00000 44 -22.8858 2.00000 45 -22.8356 2.00000 46 -22.7616 2.00000 47 -22.7580 2.00000 48 -22.7423 2.00000 49 -22.7364 2.00000 50 -22.3924 2.00000 51 -21.5125 2.00000 52 -21.5006 2.00000 53 -21.4210 2.00000 54 -21.4143 2.00000 55 -21.3691 2.00000 56 -21.3517 2.00000 57 -21.3294 2.00000 58 -21.3129 2.00000 59 -21.2646 2.00000 60 -21.2542 2.00000 61 -21.2405 2.00000 62 -21.2270 2.00000 63 -17.9943 2.00000 64 -17.8860 2.00000 65 -17.8172 2.00000 66 -17.7837 2.00000 67 -17.7683 2.00000 68 -17.6694 2.00000 69 -17.6546 2.00000 70 -17.3204 2.00000 71 -17.2442 2.00000 72 -17.1757 2.00000 73 -17.1499 2.00000 74 -16.8245 2.00000 75 -16.7790 2.00000 76 -16.7602 2.00000 77 -16.7340 2.00000 78 -16.7188 2.00000 79 -16.7099 2.00000 80 -16.6467 2.00000 81 -16.6451 2.00000 82 -16.5365 2.00000 83 -16.1616 2.00000 84 -16.1506 2.00000 85 -16.0749 2.00000 86 -16.0626 2.00000 87 -16.0410 2.00000 88 -16.0224 2.00000 89 -15.8851 2.00000 90 -15.8679 2.00000 91 -15.8464 2.00000 92 -15.8381 2.00000 93 -15.8272 2.00000 94 -15.8221 2.00000 95 -13.4764 2.00000 96 -13.3202 2.00000 97 -13.1925 2.00000 98 -13.1125 2.00000 99 -12.9948 2.00000 100 -12.8186 2.00000 101 -12.6369 2.00000 102 -12.5400 2.00000 103 -12.4013 2.00000 104 -12.3511 2.00000 105 -12.2249 2.00000 106 -12.2093 2.00000 107 -12.1898 2.00000 108 -12.0366 2.00000 109 -11.8365 2.00000 110 -11.8313 2.00000 111 -11.7370 2.00000 112 -11.6714 2.00000 113 -11.6621 2.00000 114 -11.5965 2.00000 115 -11.5376 2.00000 116 -11.3445 2.00000 117 -11.3136 2.00000 118 -11.1665 2.00000 119 -11.0911 2.00000 120 -11.0238 2.00000 121 -10.9639 2.00000 122 -10.9547 2.00000 123 -10.8918 2.00000 124 -10.8438 2.00000 125 -10.7591 2.00000 126 -10.7506 2.00000 127 -10.6995 2.00000 128 -10.6583 2.00000 129 -10.5906 2.00000 130 -10.5840 2.00000 131 -10.4962 2.00000 132 -10.4076 2.00000 133 -10.3962 2.00000 134 -10.2072 2.00000 135 -10.1644 2.00000 136 -10.0955 2.00000 137 -10.0802 2.00000 138 -10.0471 2.00000 139 -9.9555 2.00000 140 -9.9261 2.00000 141 -9.6916 2.00000 142 -9.6548 2.00000 143 -9.5490 2.00000 144 -9.4202 2.00000 145 -9.3716 2.00000 146 -9.3701 2.00000 147 -9.3479 2.00000 148 -9.2770 2.00000 149 -9.2488 2.00000 150 -8.9858 2.00000 151 -8.9686 2.00000 152 -8.9081 2.00000 153 -8.8932 2.00000 154 -8.7160 2.00000 155 -8.4020 2.00000 156 -8.3603 2.00000 157 -8.3460 2.00000 158 -8.3188 2.00000 159 -8.2184 2.00000 160 -8.1642 2.00000 161 -8.0528 2.00000 162 -8.0067 2.00000 163 -7.9655 2.00000 164 -7.9012 2.00000 165 -7.8943 2.00000 166 -7.8367 2.00000 167 -7.8024 2.00000 168 -7.7693 2.00000 169 -7.7393 2.00000 170 -7.6665 2.00000 171 -7.6635 2.00000 172 -7.5791 2.00000 173 -7.5051 2.00000 174 -7.4515 2.00000 175 -7.4435 2.00000 176 -7.3307 2.00000 177 -7.3235 2.00000 178 -7.2829 2.00000 179 -7.2793 2.00000 180 -7.2410 2.00000 181 -7.2242 2.00000 182 -7.1964 2.00000 183 -7.1744 2.00000 184 -7.1043 2.00000 185 -7.0665 2.00000 186 -7.0634 2.00000 187 -7.0009 2.00000 188 -6.9798 2.00000 189 -6.9279 2.00000 190 -6.9053 2.00000 191 -6.8964 2.00000 192 -6.8333 2.00000 193 -6.7569 2.00000 194 -6.7031 2.00000 195 -6.6972 2.00000 196 -6.6448 2.00000 197 -6.6089 2.00000 198 -6.5353 2.00000 199 -6.4528 2.00000 200 -6.4387 2.00000 201 -6.4164 2.00000 202 -6.3385 2.00000 203 -6.2407 2.00000 204 -6.2197 2.00000 205 -6.1959 2.00000 206 -6.1256 2.00000 207 -6.1129 2.00000 208 -6.0848 2.00000 209 -6.0775 2.00000 210 -6.0615 2.00000 211 -6.0504 2.00000 212 -6.0270 2.00000 213 -6.0158 2.00000 214 -6.0059 2.00000 215 -6.0049 2.00000 216 -5.9774 2.00000 217 -5.9509 2.00000 218 -5.9331 2.00000 219 -5.9122 2.00000 220 -5.8832 2.00000 221 -5.8779 2.00000 222 -5.8768 2.00000 223 -5.8191 2.00000 224 -5.8115 2.00000 225 -5.7822 2.00000 226 -5.7760 2.00000 227 -5.7614 2.00000 228 -5.7299 2.00000 229 -5.6984 2.00000 230 -5.6854 2.00000 231 -5.6563 2.00000 232 -5.6385 2.00000 233 -5.6240 2.00000 234 -5.5406 2.00000 235 -5.5217 2.00000 236 -5.4668 2.00000 237 -5.4163 2.00000 238 -5.3175 2.00000 239 -5.2880 2.00000 240 -5.2576 2.00000 241 -5.2145 2.00000 242 -5.1870 2.00000 243 -5.1586 2.00000 244 -5.1480 2.00000 245 -5.1367 2.00000 246 -5.1012 2.00000 247 -5.0909 2.00000 248 -5.0818 2.00000 249 -5.0609 2.00000 250 -5.0397 2.00000 251 -5.0174 2.00000 252 -5.0145 2.00000 253 -4.9984 2.00000 254 -4.9878 2.00000 255 -4.9651 2.00000 256 -4.9246 2.00000 257 -4.8758 2.00000 258 -4.8248 2.00000 259 -4.8077 2.00000 260 -4.7866 2.00000 261 -4.7859 2.00000 262 -4.7377 2.00000 263 -4.7305 2.00000 264 -4.7025 2.00000 265 -4.6793 2.00000 266 -4.5762 2.00000 267 -4.4593 2.00000 268 -4.3262 2.00000 269 -3.9106 2.00000 270 -3.7395 2.00000 271 -3.6045 2.00000 272 -3.4657 2.00000 273 -3.1487 2.00000 274 -3.0944 2.00000 275 -3.0905 2.00000 276 -3.0638 2.00000 277 -3.0262 2.00000 278 -2.9449 2.00000 279 -2.9186 2.00000 280 -2.8995 2.00000 281 -0.5633 0.00000 282 0.2184 0.00000 283 0.2562 0.00000 284 0.6940 0.00000 285 1.1220 0.00000 286 1.1789 0.00000 287 1.1979 0.00000 288 1.3628 0.00000 289 1.4587 0.00000 290 1.5497 0.00000 291 1.7285 0.00000 292 1.7585 0.00000 293 1.8129 0.00000 294 1.8534 0.00000 295 1.9791 0.00000 296 2.0480 0.00000 297 2.0884 0.00000 298 2.1788 0.00000 299 2.2359 0.00000 300 2.2560 0.00000 301 2.3526 0.00000 302 2.3842 0.00000 303 2.4350 0.00000 304 2.4772 0.00000 305 2.5811 0.00000 306 2.6368 0.00000 307 2.6982 0.00000 308 2.7799 0.00000 309 2.7945 0.00000 310 2.8017 0.00000 311 2.8526 0.00000 312 2.8764 0.00000 313 2.9072 0.00000 314 2.9636 0.00000 315 3.0557 0.00000 316 3.0594 0.00000 317 3.1396 0.00000 318 3.1692 0.00000 319 3.1858 0.00000 320 3.1974 0.00000 321 3.2893 0.00000 322 3.2915 0.00000 323 3.3389 0.00000 324 3.3816 0.00000 325 3.4215 0.00000 326 3.4264 0.00000 327 3.5039 0.00000 328 3.5098 0.00000 329 3.5498 0.00000 330 3.5548 0.00000 331 3.6164 0.00000 332 3.6711 0.00000 333 3.6733 0.00000 334 3.7246 0.00000 335 3.7280 0.00000 336 3.7607 0.00000 337 3.7899 0.00000 338 3.8313 0.00000 339 3.8795 0.00000 340 3.8921 0.00000 341 3.9385 0.00000 342 3.9414 0.00000 343 3.9856 0.00000 344 4.0165 0.00000 345 4.0259 0.00000 346 4.0478 0.00000 347 4.0552 0.00000 348 4.0874 0.00000 349 4.1249 0.00000 350 4.1418 0.00000 351 4.1753 0.00000 352 4.1805 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8035 2.00000 2 -33.2967 2.00000 3 -33.2172 2.00000 4 -33.2171 2.00000 5 -32.6346 2.00000 6 -32.5411 2.00000 7 -32.3234 2.00000 8 -32.3229 2.00000 9 -27.5099 2.00000 10 -27.5028 2.00000 11 -27.0996 2.00000 12 -27.0915 2.00000 13 -25.5814 2.00000 14 -25.5750 2.00000 15 -25.4519 2.00000 16 -25.4463 2.00000 17 -24.9922 2.00000 18 -24.9904 2.00000 19 -24.7810 2.00000 20 -24.7780 2.00000 21 -24.7512 2.00000 22 -24.7493 2.00000 23 -24.4957 2.00000 24 -24.4940 2.00000 25 -24.2469 2.00000 26 -24.1232 2.00000 27 -23.7408 2.00000 28 -23.7103 2.00000 29 -23.6834 2.00000 30 -23.6671 2.00000 31 -23.4049 2.00000 32 -23.3479 2.00000 33 -23.3354 2.00000 34 -23.3131 2.00000 35 -23.3086 2.00000 36 -23.2567 2.00000 37 -23.1976 2.00000 38 -23.1821 2.00000 39 -23.1009 2.00000 40 -23.0950 2.00000 41 -23.0203 2.00000 42 -22.9632 2.00000 43 -22.9058 2.00000 44 -22.8873 2.00000 45 -22.8355 2.00000 46 -22.7611 2.00000 47 -22.7573 2.00000 48 -22.7432 2.00000 49 -22.7373 2.00000 50 -22.3924 2.00000 51 -21.5099 2.00000 52 -21.4982 2.00000 53 -21.4108 2.00000 54 -21.4063 2.00000 55 -21.3718 2.00000 56 -21.3512 2.00000 57 -21.3383 2.00000 58 -21.3220 2.00000 59 -21.2660 2.00000 60 -21.2560 2.00000 61 -21.2405 2.00000 62 -21.2268 2.00000 63 -17.9976 2.00000 64 -17.8861 2.00000 65 -17.8175 2.00000 66 -17.7775 2.00000 67 -17.7686 2.00000 68 -17.6795 2.00000 69 -17.6612 2.00000 70 -17.3200 2.00000 71 -17.2438 2.00000 72 -17.1491 2.00000 73 -17.1437 2.00000 74 -16.8245 2.00000 75 -16.7787 2.00000 76 -16.7602 2.00000 77 -16.7333 2.00000 78 -16.7190 2.00000 79 -16.7116 2.00000 80 -16.6456 2.00000 81 -16.6444 2.00000 82 -16.5570 2.00000 83 -16.1606 2.00000 84 -16.1512 2.00000 85 -16.0751 2.00000 86 -16.0641 2.00000 87 -16.0416 2.00000 88 -16.0223 2.00000 89 -15.8844 2.00000 90 -15.8682 2.00000 91 -15.8463 2.00000 92 -15.8362 2.00000 93 -15.8279 2.00000 94 -15.8222 2.00000 95 -13.4272 2.00000 96 -13.2691 2.00000 97 -13.1838 2.00000 98 -13.1179 2.00000 99 -13.0540 2.00000 100 -12.9015 2.00000 101 -12.6333 2.00000 102 -12.5395 2.00000 103 -12.3981 2.00000 104 -12.3491 2.00000 105 -12.2269 2.00000 106 -12.2089 2.00000 107 -12.1901 2.00000 108 -12.0342 2.00000 109 -11.8689 2.00000 110 -11.8587 2.00000 111 -11.7533 2.00000 112 -11.6580 2.00000 113 -11.6265 2.00000 114 -11.5254 2.00000 115 -11.5218 2.00000 116 -11.3351 2.00000 117 -11.3204 2.00000 118 -11.1940 2.00000 119 -11.1016 2.00000 120 -11.0635 2.00000 121 -10.9334 2.00000 122 -10.9044 2.00000 123 -10.9006 2.00000 124 -10.8470 2.00000 125 -10.7963 2.00000 126 -10.7953 2.00000 127 -10.7396 2.00000 128 -10.6574 2.00000 129 -10.5788 2.00000 130 -10.5687 2.00000 131 -10.4413 2.00000 132 -10.4151 2.00000 133 -10.3755 2.00000 134 -10.1702 2.00000 135 -10.1590 2.00000 136 -10.0913 2.00000 137 -10.0867 2.00000 138 -10.0497 2.00000 139 -9.9684 2.00000 140 -9.9215 2.00000 141 -9.7112 2.00000 142 -9.6779 2.00000 143 -9.5588 2.00000 144 -9.4231 2.00000 145 -9.4088 2.00000 146 -9.3528 2.00000 147 -9.3207 2.00000 148 -9.2752 2.00000 149 -9.1355 2.00000 150 -9.0380 2.00000 151 -8.9788 2.00000 152 -8.9463 2.00000 153 -8.8871 2.00000 154 -8.6915 2.00000 155 -8.4491 2.00000 156 -8.4059 2.00000 157 -8.3721 2.00000 158 -8.2964 2.00000 159 -8.2123 2.00000 160 -8.1609 2.00000 161 -7.9909 2.00000 162 -7.9864 2.00000 163 -7.9613 2.00000 164 -7.9558 2.00000 165 -7.9175 2.00000 166 -7.8379 2.00000 167 -7.7682 2.00000 168 -7.7614 2.00000 169 -7.7296 2.00000 170 -7.6461 2.00000 171 -7.6399 2.00000 172 -7.5667 2.00000 173 -7.4943 2.00000 174 -7.4847 2.00000 175 -7.4717 2.00000 176 -7.4071 2.00000 177 -7.3884 2.00000 178 -7.2811 2.00000 179 -7.2310 2.00000 180 -7.2122 2.00000 181 -7.1723 2.00000 182 -7.1552 2.00000 183 -7.1196 2.00000 184 -7.0799 2.00000 185 -7.0550 2.00000 186 -7.0441 2.00000 187 -7.0231 2.00000 188 -6.9391 2.00000 189 -6.9361 2.00000 190 -6.8854 2.00000 191 -6.8841 2.00000 192 -6.8176 2.00000 193 -6.8173 2.00000 194 -6.7172 2.00000 195 -6.7156 2.00000 196 -6.6915 2.00000 197 -6.6634 2.00000 198 -6.5328 2.00000 199 -6.4481 2.00000 200 -6.4093 2.00000 201 -6.3557 2.00000 202 -6.3082 2.00000 203 -6.2760 2.00000 204 -6.2196 2.00000 205 -6.1888 2.00000 206 -6.1466 2.00000 207 -6.1077 2.00000 208 -6.0827 2.00000 209 -6.0526 2.00000 210 -6.0481 2.00000 211 -6.0299 2.00000 212 -6.0242 2.00000 213 -6.0184 2.00000 214 -6.0030 2.00000 215 -5.9903 2.00000 216 -5.9866 2.00000 217 -5.9716 2.00000 218 -5.9599 2.00000 219 -5.9265 2.00000 220 -5.9098 2.00000 221 -5.8668 2.00000 222 -5.8647 2.00000 223 -5.8480 2.00000 224 -5.8111 2.00000 225 -5.7899 2.00000 226 -5.7740 2.00000 227 -5.7654 2.00000 228 -5.7541 2.00000 229 -5.7119 2.00000 230 -5.6881 2.00000 231 -5.6793 2.00000 232 -5.6240 2.00000 233 -5.6122 2.00000 234 -5.5021 2.00000 235 -5.4917 2.00000 236 -5.4626 2.00000 237 -5.4029 2.00000 238 -5.3396 2.00000 239 -5.2807 2.00000 240 -5.2719 2.00000 241 -5.1952 2.00000 242 -5.1884 2.00000 243 -5.1714 2.00000 244 -5.1568 2.00000 245 -5.1548 2.00000 246 -5.1166 2.00000 247 -5.1155 2.00000 248 -5.1001 2.00000 249 -5.0802 2.00000 250 -5.0489 2.00000 251 -5.0451 2.00000 252 -5.0147 2.00000 253 -5.0123 2.00000 254 -4.9603 2.00000 255 -4.9205 2.00000 256 -4.9120 2.00000 257 -4.8819 2.00000 258 -4.8751 2.00000 259 -4.8185 2.00000 260 -4.7991 2.00000 261 -4.7757 2.00000 262 -4.7464 2.00000 263 -4.7323 2.00000 264 -4.7054 2.00000 265 -4.6873 2.00000 266 -4.5731 2.00000 267 -4.4581 2.00000 268 -4.3288 2.00000 269 -3.8634 2.00000 270 -3.6999 2.00000 271 -3.6444 2.00000 272 -3.5055 2.00000 273 -3.1513 2.00000 274 -3.0949 2.00000 275 -3.0912 2.00000 276 -3.0687 2.00000 277 -3.0066 2.00000 278 -2.9335 2.00000 279 -2.9334 2.00000 280 -2.9103 2.00000 281 -0.0723 0.00000 282 -0.0400 0.00000 283 0.5447 0.00000 284 0.7176 0.00000 285 0.7487 0.00000 286 0.9005 0.00000 287 0.9236 0.00000 288 1.2263 0.00000 289 1.6099 0.00000 290 1.7074 0.00000 291 1.7224 0.00000 292 1.7733 0.00000 293 1.8659 0.00000 294 1.8922 0.00000 295 1.9761 0.00000 296 2.0824 0.00000 297 2.1200 0.00000 298 2.1456 0.00000 299 2.2270 0.00000 300 2.3487 0.00000 301 2.3750 0.00000 302 2.4212 0.00000 303 2.5117 0.00000 304 2.5588 0.00000 305 2.5872 0.00000 306 2.6380 0.00000 307 2.6908 0.00000 308 2.6930 0.00000 309 2.7735 0.00000 310 2.7962 0.00000 311 2.8303 0.00000 312 2.8947 0.00000 313 2.9203 0.00000 314 3.0013 0.00000 315 3.0278 0.00000 316 3.0897 0.00000 317 3.1686 0.00000 318 3.1732 0.00000 319 3.2179 0.00000 320 3.2279 0.00000 321 3.2377 0.00000 322 3.2628 0.00000 323 3.2766 0.00000 324 3.3603 0.00000 325 3.3942 0.00000 326 3.4216 0.00000 327 3.4574 0.00000 328 3.4792 0.00000 329 3.5333 0.00000 330 3.5887 0.00000 331 3.6064 0.00000 332 3.6494 0.00000 333 3.6684 0.00000 334 3.7334 0.00000 335 3.7552 0.00000 336 3.7594 0.00000 337 3.7781 0.00000 338 3.8006 0.00000 339 3.8059 0.00000 340 3.8167 0.00000 341 3.8713 0.00000 342 3.9037 0.00000 343 3.9095 0.00000 344 3.9347 0.00000 345 3.9727 0.00000 346 4.0544 0.00000 347 4.0566 0.00000 348 4.0886 0.00000 349 4.1139 0.00000 350 4.1199 0.00000 351 4.1644 0.00000 352 4.1712 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.522 -1.096 -0.000 0.001 -0.001 -0.000 0.001 -0.001 -1.096 -1.335 -0.000 0.003 -0.001 -0.000 0.003 -0.001 -0.000 -0.000 -18.263 0.000 0.000 -17.964 0.000 0.000 0.001 0.003 0.000 -18.268 0.007 0.000 -17.969 0.007 -0.001 -0.001 0.000 0.007 -18.260 0.000 0.007 -17.961 -0.000 -0.000 -17.964 0.000 0.000 -17.662 0.000 0.000 0.001 0.003 0.000 -17.969 0.007 0.000 -17.667 0.007 -0.001 -0.001 0.000 0.007 -17.961 0.000 0.007 -17.659 0.000 0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 0.000 0.000 0.002 -0.000 -0.000 0.002 -0.000 -0.000 -0.003 -0.001 0.000 0.003 0.001 0.000 0.003 0.001 0.006 0.001 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.021 0.000 -0.048 0.021 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.195 0.000 -0.223 0.086 0.000 0.190 -0.073 0.000 0.000 -0.009 0.008 0.001 0.000 0.000 3.140 0.000 0.000 -1.128 0.000 0.000 0.056 -0.039 0.000 0.000 0.000 0.047 -0.223 0.000 2.597 0.367 0.000 -0.651 -0.295 0.000 0.000 -0.038 0.005 0.008 -0.021 0.086 0.000 0.367 3.170 0.000 -0.295 -1.137 0.000 0.000 -0.015 -0.026 -0.026 0.000 0.000 -1.128 0.000 0.000 1.127 0.000 0.000 -0.048 0.032 0.000 0.000 0.000 -0.048 0.190 0.000 -0.651 -0.295 0.000 0.713 0.226 0.000 0.000 0.029 -0.003 -0.007 0.021 -0.073 0.000 -0.295 -1.137 0.000 0.226 1.115 0.000 0.000 0.012 0.020 0.025 0.000 0.000 0.056 0.000 0.000 -0.048 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.039 0.000 0.000 0.032 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.009 0.000 -0.038 -0.015 0.000 0.029 0.012 0.000 0.000 0.005 -0.001 -0.001 -0.004 0.008 0.000 0.005 -0.026 0.000 -0.003 0.020 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.008 -0.026 0.000 -0.007 0.025 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130492 Edisp (eV): -9.52732 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127409.46025126712.20931************ 0.00000 -0.00000 712.56406 Hartree136415.45740136405.41916************ -0.00000 -0.00000 440.79647 E(xc) -2505.55136 -2509.39464 -2506.55520 0.00000 -0.00000 2.14671 Local ************************254698.66785 0.00000 -0.00000 -1103.51659 n-local -682.96292 -691.77186 -680.60620 0.00000 0.00000 -2.69608 augment 154.43775 170.03974 155.97022 -0.00000 -0.00000 -2.64490 Kinetic 10155.42052 10374.23223 10178.52084 -0.00000 -0.00000 -47.18520 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.70284 -11.20801 -8.36045 -0.00000 -0.00000 0.41545 ------------------------------------------------------------------------------------- Total -5.48446 -5.85144 -4.02662 0.00000 0.00000 -0.12007 in kB -2.27994 -2.43250 -1.67390 0.00000 0.00000 -0.04992 external pressure = -2.13 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.601E+02 0.187E-11 0.133E+04 0.595E+02 0.756E-11 -.133E+04 0.570E+00 0.000E+00 -.136E+01 -.102E-02 0.181E-11 -.418E-02 -.508E+02 -.120E-11 0.874E+03 0.503E+02 0.639E-12 -.870E+03 0.528E+00 0.000E+00 -.317E+01 -.641E-04 -.914E-12 -.278E-02 0.862E+02 -.656E+02 0.668E+03 -.864E+02 0.652E+02 -.665E+03 0.121E+00 0.416E+00 -.240E+01 -.347E-02 -.308E-02 0.892E-03 0.862E+02 0.656E+02 0.668E+03 -.864E+02 -.652E+02 -.665E+03 0.121E+00 -.416E+00 -.240E+01 -.347E-02 0.308E-02 0.892E-03 -.828E+02 -.404E-11 0.774E+03 0.824E+02 0.147E-11 -.773E+03 0.333E+00 0.000E+00 -.606E+00 0.336E-02 -.238E-12 -.593E-03 -.604E+02 -.224E-11 0.135E+04 0.591E+02 0.806E-12 -.134E+04 0.130E+01 0.000E+00 -.255E+01 -.614E-03 -.385E-12 -.212E-02 -.592E+01 -.443E+02 0.135E+04 0.705E+01 0.447E+02 -.135E+04 -.104E+01 -.436E+00 -.306E+01 0.190E-02 0.304E-02 -.116E-02 -.592E+01 0.443E+02 0.135E+04 0.705E+01 -.447E+02 -.135E+04 -.104E+01 0.436E+00 -.306E+01 0.190E-02 -.304E-02 -.116E-02 -.468E+01 0.211E+02 0.230E+03 0.440E+01 -.205E+02 -.229E+03 0.291E+00 -.621E+00 -.107E+01 0.515E-03 -.858E-03 -.576E-03 -.468E+01 -.211E+02 0.230E+03 0.440E+01 0.205E+02 -.229E+03 0.291E+00 0.621E+00 -.107E+01 0.515E-03 0.858E-03 -.576E-03 -.140E+02 0.641E+01 -.130E+03 0.139E+02 -.580E+01 0.132E+03 0.814E-01 -.604E+00 -.190E+01 -.104E-03 -.450E-03 -.551E-03 -.140E+02 -.641E+01 -.130E+03 0.139E+02 0.580E+01 0.132E+03 0.814E-01 0.604E+00 -.190E+01 -.104E-03 0.450E-03 -.551E-03 0.113E+02 0.177E-13 -.152E+03 -.116E+02 0.185E-12 0.153E+03 0.290E+00 0.000E+00 -.153E+01 0.397E-03 0.492E-12 0.105E-02 0.535E+01 0.129E-11 -.136E+03 -.499E+01 0.355E-12 0.137E+03 -.359E+00 0.000E+00 -.122E+01 -.547E-04 -.631E-12 -.927E-04 -.701E+00 0.196E+02 -.151E+03 0.438E+00 -.195E+02 0.153E+03 0.260E+00 -.125E+00 -.189E+01 0.447E-04 -.276E-03 0.709E-03 -.701E+00 -.196E+02 -.151E+03 0.438E+00 0.195E+02 0.153E+03 0.260E+00 0.125E+00 -.189E+01 0.447E-04 0.276E-03 0.709E-03 0.618E+01 0.271E+02 0.784E+02 -.641E+01 -.291E+02 -.743E+02 0.217E+00 0.205E+01 -.412E+01 0.390E-02 -.390E-02 0.396E-02 0.618E+01 -.271E+02 0.784E+02 -.641E+01 0.291E+02 -.743E+02 0.217E+00 -.205E+01 -.412E+01 0.390E-02 0.390E-02 0.396E-02 -.287E+01 0.132E+02 0.109E+03 0.420E+01 -.139E+02 -.108E+03 -.131E+01 0.656E+00 -.559E+00 -.352E-02 -.664E-03 -.102E-02 -.287E+01 -.132E+02 0.109E+03 0.420E+01 0.139E+02 -.108E+03 -.131E+01 -.656E+00 -.559E+00 -.352E-02 0.664E-03 -.102E-02 0.224E+02 0.433E+02 -.859E+03 -.208E+02 -.439E+02 0.866E+03 -.164E+01 0.504E+00 -.686E+01 -.115E-02 -.933E-03 -.506E-02 0.224E+02 -.433E+02 -.859E+03 -.208E+02 0.439E+02 0.866E+03 -.164E+01 -.504E+00 -.686E+01 -.115E-02 0.933E-03 -.506E-02 -.820E+01 0.159E+02 -.845E+03 0.899E+01 -.146E+02 0.853E+03 -.829E+00 -.133E+01 -.767E+01 0.124E-02 -.603E-03 -.649E-02 -.820E+01 -.159E+02 -.845E+03 0.899E+01 0.146E+02 0.853E+03 -.829E+00 0.133E+01 -.767E+01 0.124E-02 0.603E-03 -.649E-02 0.116E+02 0.495E-12 0.866E+03 -.115E+02 0.511E-12 -.866E+03 -.162E+00 0.000E+00 0.124E+00 0.673E-03 0.117E-12 -.138E-02 -.637E+02 -.738E-11 0.287E+03 0.638E+02 0.581E-11 -.287E+03 -.126E+00 0.000E+00 -.790E+00 0.144E-02 -.167E-12 0.112E-03 -.486E+02 -.546E+02 0.622E+03 0.491E+02 0.549E+02 -.621E+03 -.341E+00 -.234E+00 -.697E+00 -.512E-03 -.133E-02 0.579E-03 -.486E+02 0.546E+02 0.622E+03 0.491E+02 -.549E+02 -.621E+03 -.341E+00 0.234E+00 -.697E+00 -.512E-03 0.133E-02 0.579E-03 0.128E+02 -.215E-11 0.100E+04 -.123E+02 0.138E-11 -.100E+04 -.614E+00 0.000E+00 0.565E+00 -.189E-02 -.195E-12 -.114E-02 0.281E+02 -.399E-11 0.110E+04 -.286E+02 0.926E-12 -.110E+04 0.554E+00 0.000E+00 0.611E+00 0.185E-03 -.373E-12 -.219E-02 0.483E+02 -.329E+02 0.110E+04 -.488E+02 0.333E+02 -.110E+04 0.537E+00 -.401E+00 0.103E+01 -.828E-03 0.188E-02 -.157E-02 0.483E+02 0.329E+02 0.110E+04 -.488E+02 -.333E+02 -.110E+04 0.537E+00 0.401E+00 0.103E+01 -.828E-03 -.188E-02 -.157E-02 -.145E+03 -.135E+03 -.143E+03 0.172E+03 0.163E+03 0.161E+03 -.263E+02 -.282E+02 -.184E+02 -.337E-02 -.114E-02 0.712E-03 -.145E+03 0.135E+03 -.143E+03 0.172E+03 -.163E+03 0.161E+03 -.263E+02 0.282E+02 -.184E+02 -.337E-02 0.114E-02 0.712E-03 -.128E+03 0.245E+03 -.304E+02 0.155E+03 -.281E+03 0.362E+02 -.272E+02 0.358E+02 -.582E+01 0.510E-02 -.552E-02 0.197E-02 -.128E+03 -.245E+03 -.304E+02 0.155E+03 0.281E+03 0.362E+02 -.272E+02 -.358E+02 -.582E+01 0.510E-02 0.552E-02 0.197E-02 0.234E+03 0.655E+02 -.131E+03 -.276E+03 -.724E+02 0.146E+03 0.424E+02 0.683E+01 -.160E+02 -.177E-02 -.152E-02 0.325E-02 0.234E+03 -.655E+02 -.131E+03 -.276E+03 0.724E+02 0.146E+03 0.424E+02 -.683E+01 -.160E+02 -.177E-02 0.152E-02 0.325E-02 -.877E+02 -.200E+03 -.849E+02 0.102E+03 0.238E+03 0.964E+02 -.139E+02 -.381E+02 -.116E+02 0.290E-02 -.359E-03 0.266E-02 -.877E+02 0.200E+03 -.849E+02 0.102E+03 -.238E+03 0.964E+02 -.139E+02 0.381E+02 -.116E+02 0.290E-02 0.359E-03 0.266E-02 -.549E+02 0.216E+03 -.583E+02 0.618E+02 -.256E+03 0.695E+02 -.687E+01 0.402E+02 -.113E+02 0.662E-04 -.204E-04 0.544E-03 -.549E+02 -.216E+03 -.583E+02 0.618E+02 0.256E+03 0.695E+02 -.687E+01 -.402E+02 -.113E+02 0.662E-04 0.204E-04 0.544E-03 0.199E+03 -.387E+02 0.117E+02 -.236E+03 0.513E+02 -.458E+01 0.372E+02 -.126E+02 -.712E+01 -.367E-02 -.105E-02 0.140E-02 0.199E+03 0.387E+02 0.117E+02 -.236E+03 -.513E+02 -.458E+01 0.372E+02 0.126E+02 -.712E+01 -.367E-02 0.105E-02 0.140E-02 0.167E+02 -.185E+02 0.610E+03 -.220E+02 0.289E+02 -.643E+03 0.529E+01 -.104E+02 0.329E+02 0.219E-02 -.167E-02 0.159E-02 0.167E+02 0.185E+02 0.610E+03 -.220E+02 -.289E+02 -.643E+03 0.529E+01 0.104E+02 0.329E+02 0.219E-02 0.167E-02 0.159E-02 -.690E+02 0.177E+02 0.654E+03 0.770E+02 -.165E+02 -.695E+03 -.796E+01 -.116E+01 0.413E+02 -.118E-02 -.269E-02 -.110E-02 -.690E+02 -.177E+02 0.654E+03 0.770E+02 0.165E+02 -.695E+03 -.796E+01 0.116E+01 0.413E+02 -.118E-02 0.269E-02 -.110E-02 0.128E+03 0.357E-11 -.169E+03 -.919E+02 0.487E-12 0.185E+03 -.365E+02 0.000E+00 -.155E+02 -.198E-02 -.110E-11 0.689E-03 -.370E+02 0.438E+02 0.629E+03 0.593E+02 -.265E+02 -.635E+03 -.224E+02 -.173E+02 0.588E+01 -.930E-03 -.347E-02 -.171E-02 -.370E+02 -.438E+02 0.629E+03 0.593E+02 0.265E+02 -.635E+03 -.224E+02 0.173E+02 0.588E+01 -.930E-03 0.347E-02 -.171E-02 -.188E+03 -.112E+03 -.224E+03 0.211E+03 0.110E+03 0.260E+03 -.225E+02 0.249E+01 -.366E+02 0.199E-03 -.132E-02 0.118E-02 -.188E+03 0.112E+03 -.224E+03 0.211E+03 -.110E+03 0.260E+03 -.225E+02 -.249E+01 -.366E+02 0.199E-03 0.132E-02 0.118E-02 -.186E+02 0.156E+03 -.307E+03 -.103E+02 -.149E+03 0.332E+03 0.290E+02 -.742E+01 -.250E+02 0.235E-02 -.176E-02 0.231E-02 -.186E+02 -.156E+03 -.307E+03 -.103E+02 0.149E+03 0.332E+03 0.290E+02 0.742E+01 -.250E+02 0.235E-02 0.176E-02 0.231E-02 0.487E+02 0.678E+02 0.539E+03 -.588E+02 -.430E+02 -.555E+03 0.102E+02 -.248E+02 0.158E+02 0.204E-02 -.212E-02 0.187E-02 0.487E+02 -.678E+02 0.539E+03 -.588E+02 0.430E+02 -.555E+03 0.102E+02 0.248E+02 0.158E+02 0.204E-02 0.212E-02 0.187E-02 0.721E+02 -.250E+03 -.643E+03 -.821E+02 0.284E+03 0.632E+03 0.101E+02 -.344E+02 0.120E+02 -.190E-02 -.781E-03 -.379E-02 0.721E+02 0.250E+03 -.643E+03 -.821E+02 -.284E+03 0.632E+03 0.101E+02 0.344E+02 0.120E+02 -.190E-02 0.781E-03 -.379E-02 0.133E+03 0.288E+03 -.749E+03 -.149E+03 -.321E+03 0.743E+03 0.161E+02 0.336E+02 0.620E+01 0.639E-03 -.664E-03 -.354E-05 0.133E+03 -.288E+03 -.749E+03 -.149E+03 0.321E+03 0.743E+03 0.161E+02 -.336E+02 0.620E+01 0.639E-03 0.664E-03 -.354E-05 -.263E+03 0.219E+02 -.655E+03 0.299E+03 -.170E+02 0.641E+03 -.362E+02 -.497E+01 0.133E+02 -.712E-03 -.632E-03 0.948E-04 -.263E+03 -.219E+02 -.655E+03 0.299E+03 0.170E+02 0.641E+03 -.362E+02 0.497E+01 0.133E+02 -.712E-03 0.632E-03 0.948E-04 0.186E+03 -.196E+03 -.721E+03 -.207E+03 0.224E+03 0.712E+03 0.210E+02 -.278E+02 0.839E+01 0.180E-02 -.743E-03 0.170E-02 0.186E+03 0.196E+03 -.721E+03 -.207E+03 -.224E+03 0.712E+03 0.210E+02 0.278E+02 0.839E+01 0.180E-02 0.743E-03 0.170E-02 0.131E+03 0.221E+03 -.659E+03 -.148E+03 -.248E+03 0.648E+03 0.168E+02 0.266E+02 0.110E+02 -.655E-03 -.857E-03 -.432E-02 0.131E+03 -.221E+03 -.659E+03 -.148E+03 0.248E+03 0.648E+03 0.168E+02 -.266E+02 0.110E+02 -.655E-03 0.857E-03 -.432E-02 -.280E+03 0.563E+02 -.750E+03 0.320E+03 -.638E+02 0.745E+03 -.401E+02 0.745E+01 0.478E+01 0.176E-02 0.276E-03 -.378E-02 -.280E+03 -.563E+02 -.750E+03 0.320E+03 0.638E+02 0.745E+03 -.401E+02 -.745E+01 0.478E+01 0.176E-02 -.276E-03 -.378E-02 0.117E+01 0.488E+02 -.125E+04 0.332E+01 -.476E+02 0.131E+04 -.450E+01 -.126E+01 -.531E+02 -.814E-03 -.435E-04 -.993E-02 0.117E+01 -.488E+02 -.125E+04 0.332E+01 0.476E+02 0.131E+04 -.450E+01 0.126E+01 -.531E+02 -.814E-03 0.435E-04 -.993E-02 0.346E+02 0.193E+02 -.125E+04 -.422E+02 -.199E+02 0.130E+04 0.764E+01 0.642E+00 -.535E+02 0.417E-03 0.102E-02 -.528E-02 0.346E+02 -.193E+02 -.125E+04 -.422E+02 0.199E+02 0.130E+04 0.764E+01 -.642E+00 -.535E+02 0.417E-03 -.102E-02 -.528E-02 -.127E+03 0.200E-11 -.589E+03 0.954E+02 0.150E-11 0.570E+03 0.313E+02 0.000E+00 0.181E+02 0.103E-02 -.311E-11 -.177E-02 0.138E+03 0.354E-11 -.259E+03 -.102E+03 0.431E-11 0.268E+03 -.356E+02 0.000E+00 -.848E+01 -.378E-03 0.168E-11 0.298E-02 -.146E+03 0.264E-11 -.570E+03 0.116E+03 -.782E-13 0.559E+03 0.305E+02 0.000E+00 0.108E+02 0.227E-03 0.124E-11 -.926E-04 -.149E+01 -.646E+02 0.901E+03 -.662E+01 0.969E+02 -.907E+03 0.814E+01 -.324E+02 0.575E+01 0.574E-03 0.145E-02 -.203E-02 -.149E+01 0.646E+02 0.901E+03 -.662E+01 -.969E+02 -.907E+03 0.814E+01 0.324E+02 0.575E+01 0.574E-03 -.145E-02 -.203E-02 0.123E+03 -.129E+03 -.568E+03 -.122E+03 0.128E+03 0.529E+03 -.108E+01 0.106E+01 0.383E+02 -.384E-04 -.126E-02 0.359E-04 0.123E+03 0.129E+03 -.568E+03 -.122E+03 -.128E+03 0.529E+03 -.108E+01 -.106E+01 0.383E+02 -.384E-04 0.126E-02 0.359E-04 0.101E+03 0.166E+03 -.545E+03 -.109E+03 -.167E+03 0.510E+03 0.799E+01 0.116E+01 0.353E+02 -.711E-03 -.556E-03 -.250E-02 0.101E+03 -.166E+03 -.545E+03 -.109E+03 0.167E+03 0.510E+03 0.799E+01 -.116E+01 0.353E+02 -.711E-03 0.556E-03 -.250E-02 0.150E+02 0.612E+01 0.862E+03 0.579E+01 0.361E+01 -.838E+03 -.208E+02 -.972E+01 -.241E+02 -.140E-03 0.263E-02 -.382E-02 0.150E+02 -.612E+01 0.862E+03 0.579E+01 -.361E+01 -.838E+03 -.208E+02 0.972E+01 -.241E+02 -.140E-03 -.263E-02 -.382E-02 0.612E+02 -.152E-11 0.274E+03 -.382E+02 0.849E-12 -.242E+03 -.230E+02 0.000E+00 -.321E+02 -.193E-02 0.172E-11 0.465E-04 -.135E+03 0.112E-11 -.947E+03 0.139E+03 -.247E-12 0.908E+03 -.470E+01 0.000E+00 0.396E+02 -.254E-02 0.289E-12 -.216E-02 0.416E+02 0.193E-12 0.874E+02 -.435E+02 0.655E-13 -.957E+02 0.185E+01 0.000E+00 0.829E+01 -.145E-03 -.110E-12 -.180E-03 0.897E+02 0.176E-12 -.922E+02 -.968E+02 0.744E-13 0.968E+02 0.710E+01 0.000E+00 -.464E+01 -.164E-03 -.190E-12 -.180E-03 0.535E+02 0.969E+01 0.149E+03 -.593E+02 -.986E+01 -.153E+03 0.577E+01 0.150E+00 0.372E+01 -.429E-03 -.500E-03 -.604E-03 0.535E+02 -.969E+01 0.149E+03 -.593E+02 0.986E+01 -.153E+03 0.577E+01 -.150E+00 0.372E+01 -.429E-03 0.500E-03 -.604E-03 -.961E+00 0.528E+02 0.310E+02 0.764E+00 -.581E+02 -.258E+02 0.181E+00 0.521E+01 -.517E+01 0.125E-04 -.673E-03 0.636E-04 -.961E+00 -.528E+02 0.310E+02 0.764E+00 0.581E+02 -.258E+02 0.181E+00 -.521E+01 -.517E+01 0.125E-04 0.673E-03 0.636E-04 -.421E+02 -.692E+01 0.731E+02 0.448E+02 0.530E+01 -.807E+02 -.274E+01 0.167E+01 0.757E+01 -.840E-04 -.291E-03 0.394E-03 -.421E+02 0.692E+01 0.731E+02 0.448E+02 -.530E+01 -.807E+02 -.274E+01 -.167E+01 0.757E+01 -.840E-04 0.291E-03 0.394E-03 0.201E+02 -.445E+02 -.188E+02 -.272E+02 0.478E+02 0.183E+02 0.705E+01 -.338E+01 0.505E+00 0.433E-03 -.291E-03 0.306E-03 0.201E+02 0.445E+02 -.188E+02 -.272E+02 -.478E+02 0.183E+02 0.705E+01 0.338E+01 0.505E+00 0.433E-03 0.291E-03 0.306E-03 -.632E+02 0.268E+02 -.683E+02 0.709E+02 -.258E+02 0.703E+02 -.774E+01 -.105E+01 -.194E+01 0.641E-03 -.185E-03 0.118E-03 -.632E+02 -.268E+02 -.683E+02 0.709E+02 0.258E+02 0.703E+02 -.774E+01 0.105E+01 -.194E+01 0.641E-03 0.185E-03 0.118E-03 -.534E+01 0.510E+02 0.530E+02 0.474E+01 -.547E+02 -.603E+02 0.631E+00 0.377E+01 0.733E+01 0.986E-04 -.658E-03 -.213E-03 -.534E+01 -.510E+02 0.530E+02 0.474E+01 0.547E+02 -.603E+02 0.631E+00 -.377E+01 0.733E+01 0.986E-04 0.658E-03 -.213E-03 0.853E+01 0.886E+02 0.976E+02 -.859E+01 -.965E+02 -.989E+02 0.705E-01 0.786E+01 0.133E+01 0.221E-03 -.341E-03 0.161E-03 0.853E+01 -.886E+02 0.976E+02 -.859E+01 0.965E+02 -.989E+02 0.705E-01 -.786E+01 0.133E+01 0.221E-03 0.341E-03 0.161E-03 -.150E+02 0.293E+01 0.142E+02 0.185E+02 -.174E+01 -.822E+01 -.347E+01 -.120E+01 -.594E+01 0.326E-03 -.279E-03 0.673E-03 -.150E+02 -.293E+01 0.142E+02 0.185E+02 0.174E+01 -.822E+01 -.347E+01 0.120E+01 -.594E+01 0.326E-03 0.279E-03 0.673E-03 -.357E+02 -.513E-13 -.218E+03 0.366E+02 0.236E-12 0.226E+03 -.851E+00 0.000E+00 -.848E+01 0.568E-04 -.414E-12 -.680E-03 -.933E+02 -.201E-12 -.542E+02 0.101E+03 0.232E-12 0.506E+02 -.773E+01 0.000E+00 0.362E+01 -.295E-03 -.419E-12 0.258E-03 0.440E+02 -.673E-13 0.528E+02 -.468E+02 0.359E-12 -.604E+02 0.277E+01 0.000E+00 0.762E+01 -.160E-03 0.264E-12 0.475E-03 -.394E+02 0.266E-12 -.180E+03 0.403E+02 -.303E-13 0.187E+03 -.873E+00 0.000E+00 -.695E+01 -.192E-03 0.163E-12 -.735E-03 0.933E+02 0.389E-13 -.115E+03 -.100E+03 0.191E-11 0.121E+03 0.667E+01 0.000E+00 -.522E+01 -.152E-03 0.290E-12 0.336E-03 -.106E+03 0.743E-13 -.549E+02 0.114E+03 0.243E-13 0.513E+02 -.770E+01 0.000E+00 0.359E+01 -.395E-03 0.183E-12 -.234E-04 -.505E+02 0.220E+02 0.966E+02 0.555E+02 -.244E+02 -.928E+02 -.506E+01 0.235E+01 -.380E+01 0.712E-04 0.288E-03 -.270E-03 -.505E+02 -.220E+02 0.966E+02 0.555E+02 0.244E+02 -.928E+02 -.506E+01 -.235E+01 -.380E+01 0.712E-04 -.288E-03 -.270E-03 0.200E+02 0.491E+02 0.193E+03 -.221E+02 -.553E+02 -.197E+03 0.210E+01 0.611E+01 0.398E+01 0.141E-03 0.295E-03 -.272E-03 0.200E+02 -.491E+02 0.193E+03 -.221E+02 0.553E+02 -.197E+03 0.210E+01 -.611E+01 0.398E+01 0.141E-03 -.295E-03 -.272E-03 0.630E+02 -.192E+02 -.164E+03 -.697E+02 0.174E+02 0.169E+03 0.671E+01 0.187E+01 -.431E+01 0.339E-03 -.578E-04 -.483E-03 0.630E+02 0.192E+02 -.164E+03 -.697E+02 -.174E+02 0.169E+03 0.671E+01 -.187E+01 -.431E+01 0.339E-03 0.578E-04 -.483E-03 -.926E+01 -.464E+02 -.163E+03 0.150E+02 0.499E+02 0.167E+03 -.572E+01 -.342E+01 -.391E+01 -.913E-05 -.349E-03 -.240E-03 -.926E+01 0.464E+02 -.163E+03 0.150E+02 -.499E+02 0.167E+03 -.572E+01 0.342E+01 -.391E+01 -.913E-05 0.349E-03 -.240E-03 0.435E+02 0.152E+02 -.191E+03 -.479E+02 -.125E+02 0.197E+03 0.444E+01 -.268E+01 -.634E+01 -.319E-03 0.399E-04 -.465E-03 0.435E+02 -.152E+02 -.191E+03 -.479E+02 0.125E+02 0.197E+03 0.444E+01 0.268E+01 -.634E+01 -.319E-03 -.399E-04 -.465E-03 -.116E+02 0.501E+02 -.133E+03 0.172E+02 -.532E+02 0.135E+03 -.559E+01 0.318E+01 -.210E+01 0.865E-04 -.158E-03 -.497E-03 -.116E+02 -.501E+02 -.133E+03 0.172E+02 0.532E+02 0.135E+03 -.559E+01 -.318E+01 -.210E+01 0.865E-04 0.158E-03 -.497E-03 0.175E+02 0.695E+02 0.167E+03 -.188E+02 -.771E+02 -.169E+03 0.126E+01 0.755E+01 0.170E+01 0.423E-04 0.403E-03 -.530E-03 0.175E+02 -.695E+02 0.167E+03 -.188E+02 0.771E+02 -.169E+03 0.126E+01 -.755E+01 0.170E+01 0.423E-04 -.403E-03 -.530E-03 0.456E+02 -.369E+02 0.198E+03 -.500E+02 0.417E+02 -.202E+03 0.439E+01 -.488E+01 0.435E+01 -.606E-04 0.431E-03 -.506E-03 0.456E+02 0.369E+02 0.198E+03 -.500E+02 -.417E+02 -.202E+03 0.439E+01 0.488E+01 0.435E+01 -.606E-04 -.431E-03 -.506E-03 -.170E+02 -.547E-12 0.146E+03 0.197E+02 0.169E-12 -.153E+03 -.277E+01 0.000E+00 0.678E+01 -.176E-03 0.130E-12 -.344E-03 0.649E+02 -.248E-13 -.205E+03 -.725E+02 -.411E-13 0.209E+03 0.757E+01 0.000E+00 -.383E+01 0.215E-03 0.742E-13 -.167E-03 0.848E+02 -.120E-12 0.520E+02 -.930E+02 0.102E-12 -.525E+02 0.822E+01 0.000E+00 0.554E+00 -.466E-03 0.191E-12 0.150E-04 -.804E+02 -.131E-12 -.210E+03 0.867E+02 -.370E-13 0.216E+03 -.630E+01 0.000E+00 -.574E+01 0.434E-03 0.572E-13 -.174E-03 ----------------------------------------------------------------------------------------------- 0.663E+02 -.215E-10 0.130E+03 -.151E-11 0.501E-13 0.173E-11 -.664E+02 0.000E+00 -.130E+03 0.274E-02 0.949E-11 -.782E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.95563 8.02780 1.53691 -0.002774 0.000000 0.000704 4.45653 8.02780 4.07119 0.004924 0.000000 0.003006 5.58682 13.20159 4.56784 0.004767 0.000722 0.004695 5.58682 2.85401 4.56784 0.004767 -0.000722 0.004695 0.02038 0.00000 4.20532 0.000134 0.000000 -0.002343 3.41173 0.00000 1.34557 -0.000171 0.000000 0.001045 2.87325 4.94975 2.17686 -0.001366 -0.000664 0.003557 2.87325 11.10585 2.17686 -0.001366 0.000664 0.003557 8.87655 12.17409 3.26170 -0.002819 0.012614 0.003089 8.87655 3.88151 3.26170 -0.002819 -0.012614 0.003089 1.39771 12.19585 7.98002 0.006476 0.005629 0.001991 1.39771 3.85975 7.98002 0.006476 -0.005629 0.001991 8.39294 0.00000 8.23210 -0.009054 0.000000 -0.002035 3.45927 8.02780 7.97254 0.006659 0.000000 -0.006456 6.16939 11.79285 8.21120 0.008559 0.006989 -0.002147 6.16939 4.26275 8.21120 0.008559 -0.006989 -0.002147 8.53469 13.35054 6.15861 -0.023385 0.001201 -0.001170 8.53469 2.70506 6.15861 -0.023385 -0.001201 -0.001170 3.78843 10.75302 5.93829 0.003789 -0.004080 -0.007067 3.78843 5.30258 5.93829 0.003789 0.004080 -0.007067 8.52370 13.28440 9.90487 0.010318 -0.014006 -0.006101 8.52370 2.77120 9.90487 0.010318 0.014006 -0.006101 3.56979 10.76221 9.81336 -0.004968 0.007237 0.072733 3.56979 5.29339 9.81336 -0.004968 -0.007237 0.072733 1.38038 8.02780 2.76985 0.000342 0.000000 0.003065 7.55560 8.02780 4.89765 0.001672 0.000000 -0.006685 2.76491 14.11960 3.69406 -0.004146 -0.001595 -0.003461 2.76491 1.93600 3.69406 -0.004146 0.001595 -0.003461 6.44964 0.00000 2.00331 -0.001114 0.000000 0.002534 0.40859 0.00000 1.02765 -0.002131 0.000000 -0.006579 5.69168 5.71262 1.17225 0.003128 0.001897 0.001944 5.69168 10.34298 1.17225 0.003128 -0.001897 0.001944 4.76425 11.64788 6.59701 0.001920 0.005966 0.006381 4.76425 4.40772 6.59701 0.001920 -0.005966 0.006381 9.50186 12.28140 6.44683 0.004218 -0.003437 -0.000461 9.50186 3.77420 6.44683 0.004218 0.003437 -0.000461 7.19503 13.04540 6.66370 0.012168 0.006531 -0.005007 7.19503 3.01020 6.66370 0.012168 -0.006531 -0.005007 9.03115 14.68026 6.61198 -0.002105 -0.002184 0.001896 9.03115 1.37534 6.61198 -0.002105 0.002184 0.001896 3.94879 9.35527 6.39477 -0.004075 -0.006348 -0.005684 3.94879 6.70033 6.39477 -0.004075 0.006348 -0.005684 2.38560 11.23930 6.19030 -0.001521 -0.002022 0.006407 2.38560 4.81630 6.19030 -0.001521 0.002022 0.006407 8.42348 13.47701 4.63099 0.000724 -0.002565 0.002401 8.42348 2.57859 4.63099 0.000724 0.002565 0.002401 4.03723 10.78343 4.45895 0.000725 -0.005018 0.002921 4.03723 5.27217 4.45895 0.000725 0.005018 0.002921 1.48007 8.02780 7.12828 -0.017022 0.000000 -0.004751 7.80908 10.48702 3.18957 -0.039542 -0.037554 -0.006027 7.80908 5.56858 3.18957 -0.039542 0.037554 -0.006027 2.08832 14.03442 7.10941 0.000178 0.003043 -0.003165 2.08832 2.02118 7.10941 0.000178 -0.003043 -0.003165 7.32210 10.12232 7.51157 0.026184 -0.004757 -0.009372 7.32210 5.93328 7.51157 0.026184 0.004757 -0.009372 0.80670 10.99523 4.00875 0.031345 -0.022247 0.035322 0.80670 5.06037 4.00875 0.031345 0.022247 0.035322 2.98041 11.99382 9.15577 -0.005970 0.001309 -0.003887 2.98041 4.06178 9.15577 -0.005970 -0.001309 -0.003887 7.75029 12.06995 9.43540 -0.008571 -0.006518 0.006857 7.75029 3.98565 9.43540 -0.008571 0.006518 0.006857 0.24604 13.24522 9.21227 -0.000672 0.007176 -0.003512 0.24604 2.81038 9.21227 -0.000672 -0.007176 -0.003512 7.77349 14.50754 9.38024 0.001236 0.011918 -0.004319 7.77349 1.54806 9.38024 0.001236 -0.011918 -0.004319 2.85605 9.56811 9.14896 -0.007755 -0.010660 -0.013209 2.85605 6.48749 9.14896 -0.007755 0.010660 -0.013209 5.00658 10.70806 9.42440 0.010507 -0.007595 -0.004294 5.00658 5.34754 9.42440 0.010507 0.007595 -0.004294 8.64387 13.32914 11.33915 -0.007316 0.000596 0.001236 8.64387 2.72646 11.33915 -0.007316 -0.000596 0.001236 3.36376 10.74457 11.23574 0.006010 -0.002734 -0.049653 3.36376 5.31103 11.23574 0.006010 0.002734 -0.049653 5.35739 8.02780 8.68358 0.002528 0.000000 -0.001092 6.51245 0.00000 7.33202 -0.006278 0.000000 -0.003051 0.74151 0.00000 8.82284 0.021470 0.000000 0.024137 0.58624 2.95869 2.00738 0.012413 -0.014250 0.002874 0.58624 13.09691 2.00738 0.012413 0.014250 0.002874 5.28594 13.62516 8.71562 -0.005100 -0.015402 -0.014844 5.28594 2.43044 8.71562 -0.005100 0.015402 -0.014844 0.43007 10.39355 8.63442 -0.004235 -0.002687 0.000210 0.43007 5.66205 8.63442 -0.004235 0.002687 0.000210 7.28385 3.11862 2.07284 -0.010795 -0.001593 -0.009169 7.28385 12.93698 2.07284 -0.010795 0.001593 -0.009169 5.33367 0.00000 4.82061 -0.010216 0.000000 0.006681 0.91740 0.00000 11.40759 -0.030106 0.000000 -0.016736 1.24601 8.02780 6.18816 0.003957 0.000000 -0.005586 0.65199 8.02780 7.63703 0.002821 0.000000 0.015000 6.95714 10.44797 2.64605 0.032318 0.005436 0.016035 6.95714 5.60763 2.64605 0.032318 -0.005436 0.016035 7.76848 9.76941 3.88416 0.007954 0.014829 -0.016570 7.76848 6.28619 3.88416 0.007954 -0.014829 -0.016570 2.38963 13.84513 6.19869 0.000152 -0.002569 0.002390 2.38963 2.21047 6.19869 0.000152 0.002569 0.002390 1.19832 14.45631 7.00984 0.004860 -0.004824 0.002768 1.19832 1.59929 7.00984 0.004860 0.004824 0.002768 8.27812 10.24011 7.72226 -0.016295 0.007530 0.002939 8.27812 5.81549 7.72226 -0.016295 -0.007530 0.002939 7.27045 9.68292 6.64206 0.006637 0.007544 0.010989 7.27045 6.37268 6.64206 0.006637 -0.007544 0.010989 0.80390 10.02204 3.85441 -0.005002 0.012464 -0.004395 0.80390 6.03356 3.85441 -0.005002 -0.012464 -0.004395 1.32123 11.14779 4.87029 -0.016709 0.009505 -0.024032 1.32123 4.90781 4.87029 -0.016709 -0.009505 -0.024032 5.47567 8.02780 9.64780 0.008466 0.000000 -0.018937 6.24165 8.02780 8.28723 -0.006931 0.000000 0.005919 6.16235 0.00000 6.41633 0.008152 0.000000 -0.008666 0.88354 0.00000 9.82245 -0.017039 0.000000 -0.020261 5.73632 0.00000 7.91633 0.003331 0.000000 0.013859 1.62126 0.00000 8.41811 -0.003724 0.000000 0.004866 1.34472 2.59912 2.57736 -0.011705 0.006235 -0.008420 1.34472 13.45648 2.57736 -0.011705 -0.006235 -0.008420 0.31392 2.14668 1.49603 0.000013 0.004882 0.001020 0.31392 13.90892 1.49603 0.000013 -0.004882 0.001020 4.49937 13.41130 9.26188 0.001372 -0.003055 0.003252 4.49937 2.64430 9.26188 0.001372 0.003055 0.003252 6.00353 14.05967 9.24742 0.001656 0.001186 0.007513 6.00353 1.99593 9.24742 0.001656 -0.001186 0.007513 9.51756 10.70730 9.40988 0.000665 -0.001713 -0.002864 9.51756 5.34830 9.40988 0.000665 0.001713 -0.002864 1.26978 9.92678 8.97043 0.000315 0.004011 0.002633 1.26978 6.12882 8.97043 0.000315 -0.004011 0.002633 7.11012 2.17170 1.84230 -0.002356 0.010794 0.004530 7.11012 13.88390 1.84230 -0.002356 -0.010794 0.004530 6.72455 3.71414 1.51671 0.005199 -0.011294 0.006922 6.72455 12.34146 1.51671 0.005199 0.011294 0.006922 5.68663 0.00000 3.88559 -0.001758 0.000000 -0.001150 0.06334 0.00000 11.87162 -0.004324 0.000000 -0.011178 4.35973 0.00000 4.73319 0.006647 0.000000 0.000159 1.61757 0.00000 12.07563 0.002746 0.000000 0.021188 ----------------------------------------------------------------------------------- total drift: -0.006797 -0.000000 0.000288 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4796454053 eV energy without entropy= -680.4796454053 energy(sigma->0) = -680.47964541 d Force = 0.1549127E-03[-0.682E-04, 0.378E-03] d Energy = 0.1805447E-03-0.256E-04 d Force =-0.3340578E+00[-0.333E+00,-0.335E+00] d Ewald =-0.3340572E+00-0.620E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.3878726E-03 (-0.7525937E-02) number of electron 559.9999997 magnetization augmentation part 34.9603843 magnetization free energy = -0.670952714653E+03 energy without entropy= -0.670952714653E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1463479E-03 (-0.1720023E-03) number of electron 559.9999997 magnetization augmentation part 34.9602835 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9919 0.9919 free energy = -0.670952861001E+03 energy without entropy= -0.670952861001E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.6747337E-05 (-0.4707806E-05) number of electron 559.9999997 magnetization augmentation part 34.9602835 magnetization free energy = -0.670952854254E+03 energy without entropy= -0.670952854254E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1043 2 -39.8153 3 -39.5795 4 -39.5795 5 -39.9180 6 -40.5816 7 -40.4953 8 -40.4953 9 -44.2014 10 -44.2014 11 -42.4034 12 -42.4034 13 -42.3424 14 -42.3797 15 -42.3193 16 -42.3193 17 -99.0792 18 -99.0792 19 -98.7308 20 -98.7308 21 -97.1042 22 -97.1042 23 -97.2235 24 -97.2235 25 -98.1646 26 -98.3657 27 -98.1839 28 -98.1839 29 -98.0954 30 -97.5070 31 -98.1328 32 -98.1328 33 -78.2739 34 -78.2739 35 -78.5352 36 -78.5352 37 -78.5187 38 -78.5187 39 -78.6915 40 -78.6915 41 -78.2769 42 -78.2769 43 -78.4139 44 -78.4139 45 -78.9721 46 -78.9721 47 -78.2571 48 -78.2571 49 -79.4036 50 -80.2930 51 -80.2930 52 -78.9176 53 -78.9176 54 -79.0061 55 -79.0061 56 -79.9828 57 -79.9828 58 -77.0336 59 -77.0336 60 -76.8803 61 -76.8803 62 -76.8320 63 -76.8320 64 -76.9927 65 -76.9927 66 -77.2132 67 -77.2132 68 -76.9409 69 -76.9409 70 -76.1835 71 -76.1835 72 -76.2871 73 -76.2871 74 -78.5357 75 -78.6449 76 -77.9803 77 -80.2102 78 -80.2102 79 -78.1374 80 -78.1374 81 -78.5435 82 -78.5435 83 -80.3643 84 -80.3643 85 -79.5725 86 -77.9195 87 -43.4597 88 -43.2368 89 -43.2983 90 -43.2983 91 -43.5197 92 -43.5197 93 -42.7789 94 -42.7789 95 -42.4234 96 -42.4234 97 -42.4011 98 -42.4011 99 -42.8890 100 -42.8890 101 -43.6343 102 -43.6343 103 -42.6266 104 -42.6266 105 -42.3535 106 -42.4879 107 -42.3578 108 -40.8461 109 -42.5829 110 -42.2745 111 -43.2152 112 -43.2152 113 -43.4004 114 -43.4004 115 -41.7205 116 -41.7205 117 -41.4424 118 -41.4424 119 -42.1691 120 -42.1691 121 -41.3561 122 -41.3561 123 -43.6867 124 -43.6867 125 -43.7831 126 -43.7831 127 -42.9060 128 -41.7063 129 -43.4458 130 -42.0026 E-fermi : -2.6593 XC(G=0): -3.8722 alpha+bet : -3.0568 Fermi energy: -2.6592970532 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8046 2.00000 2 -33.2966 2.00000 3 -33.2175 2.00000 4 -33.2174 2.00000 5 -32.6340 2.00000 6 -32.5419 2.00000 7 -32.3222 2.00000 8 -32.3218 2.00000 9 -27.5089 2.00000 10 -27.5018 2.00000 11 -27.0980 2.00000 12 -27.0900 2.00000 13 -25.5826 2.00000 14 -25.5763 2.00000 15 -25.4523 2.00000 16 -25.4466 2.00000 17 -24.9937 2.00000 18 -24.9918 2.00000 19 -24.7823 2.00000 20 -24.7792 2.00000 21 -24.7526 2.00000 22 -24.7506 2.00000 23 -24.4975 2.00000 24 -24.4958 2.00000 25 -24.2461 2.00000 26 -24.1225 2.00000 27 -23.7418 2.00000 28 -23.7113 2.00000 29 -23.6824 2.00000 30 -23.6665 2.00000 31 -23.4048 2.00000 32 -23.3481 2.00000 33 -23.3384 2.00000 34 -23.3113 2.00000 35 -23.3096 2.00000 36 -23.2587 2.00000 37 -23.1959 2.00000 38 -23.1800 2.00000 39 -23.1031 2.00000 40 -23.0960 2.00000 41 -23.0179 2.00000 42 -22.9591 2.00000 43 -22.9017 2.00000 44 -22.8844 2.00000 45 -22.8356 2.00000 46 -22.7632 2.00000 47 -22.7592 2.00000 48 -22.7430 2.00000 49 -22.7367 2.00000 50 -22.3917 2.00000 51 -21.5110 2.00000 52 -21.4998 2.00000 53 -21.4215 2.00000 54 -21.4160 2.00000 55 -21.3729 2.00000 56 -21.3538 2.00000 57 -21.3298 2.00000 58 -21.3130 2.00000 59 -21.2666 2.00000 60 -21.2565 2.00000 61 -21.2397 2.00000 62 -21.2255 2.00000 63 -17.9943 2.00000 64 -17.8855 2.00000 65 -17.8168 2.00000 66 -17.7844 2.00000 67 -17.7691 2.00000 68 -17.6694 2.00000 69 -17.6547 2.00000 70 -17.3214 2.00000 71 -17.2452 2.00000 72 -17.1755 2.00000 73 -17.1509 2.00000 74 -16.8244 2.00000 75 -16.7790 2.00000 76 -16.7605 2.00000 77 -16.7343 2.00000 78 -16.7191 2.00000 79 -16.7101 2.00000 80 -16.6470 2.00000 81 -16.6454 2.00000 82 -16.5365 2.00000 83 -16.1609 2.00000 84 -16.1499 2.00000 85 -16.0756 2.00000 86 -16.0620 2.00000 87 -16.0417 2.00000 88 -16.0232 2.00000 89 -15.8840 2.00000 90 -15.8668 2.00000 91 -15.8453 2.00000 92 -15.8371 2.00000 93 -15.8262 2.00000 94 -15.8211 2.00000 95 -13.4760 2.00000 96 -13.3199 2.00000 97 -13.1948 2.00000 98 -13.1146 2.00000 99 -12.9953 2.00000 100 -12.8190 2.00000 101 -12.6396 2.00000 102 -12.5428 2.00000 103 -12.4027 2.00000 104 -12.3527 2.00000 105 -12.2270 2.00000 106 -12.2113 2.00000 107 -12.1902 2.00000 108 -12.0355 2.00000 109 -11.8376 2.00000 110 -11.8322 2.00000 111 -11.7371 2.00000 112 -11.6718 2.00000 113 -11.6623 2.00000 114 -11.5972 2.00000 115 -11.5383 2.00000 116 -11.3449 2.00000 117 -11.3138 2.00000 118 -11.1659 2.00000 119 -11.0902 2.00000 120 -11.0234 2.00000 121 -10.9638 2.00000 122 -10.9545 2.00000 123 -10.8915 2.00000 124 -10.8446 2.00000 125 -10.7594 2.00000 126 -10.7506 2.00000 127 -10.6993 2.00000 128 -10.6578 2.00000 129 -10.5898 2.00000 130 -10.5834 2.00000 131 -10.4957 2.00000 132 -10.4068 2.00000 133 -10.3932 2.00000 134 -10.2067 2.00000 135 -10.1639 2.00000 136 -10.0953 2.00000 137 -10.0801 2.00000 138 -10.0469 2.00000 139 -9.9555 2.00000 140 -9.9253 2.00000 141 -9.6912 2.00000 142 -9.6545 2.00000 143 -9.5485 2.00000 144 -9.4198 2.00000 145 -9.3717 2.00000 146 -9.3704 2.00000 147 -9.3477 2.00000 148 -9.2772 2.00000 149 -9.2486 2.00000 150 -8.9854 2.00000 151 -8.9691 2.00000 152 -8.9088 2.00000 153 -8.8938 2.00000 154 -8.7140 2.00000 155 -8.4016 2.00000 156 -8.3616 2.00000 157 -8.3448 2.00000 158 -8.3185 2.00000 159 -8.2181 2.00000 160 -8.1640 2.00000 161 -8.0520 2.00000 162 -8.0063 2.00000 163 -7.9651 2.00000 164 -7.9004 2.00000 165 -7.8936 2.00000 166 -7.8362 2.00000 167 -7.8024 2.00000 168 -7.7687 2.00000 169 -7.7387 2.00000 170 -7.6660 2.00000 171 -7.6630 2.00000 172 -7.5788 2.00000 173 -7.5047 2.00000 174 -7.4518 2.00000 175 -7.4438 2.00000 176 -7.3304 2.00000 177 -7.3237 2.00000 178 -7.2825 2.00000 179 -7.2797 2.00000 180 -7.2409 2.00000 181 -7.2242 2.00000 182 -7.1962 2.00000 183 -7.1745 2.00000 184 -7.1046 2.00000 185 -7.0654 2.00000 186 -7.0629 2.00000 187 -7.0004 2.00000 188 -6.9792 2.00000 189 -6.9274 2.00000 190 -6.9045 2.00000 191 -6.8960 2.00000 192 -6.8329 2.00000 193 -6.7567 2.00000 194 -6.7028 2.00000 195 -6.6967 2.00000 196 -6.6443 2.00000 197 -6.6087 2.00000 198 -6.5353 2.00000 199 -6.4524 2.00000 200 -6.4382 2.00000 201 -6.4161 2.00000 202 -6.3382 2.00000 203 -6.2405 2.00000 204 -6.2196 2.00000 205 -6.1957 2.00000 206 -6.1256 2.00000 207 -6.1126 2.00000 208 -6.0844 2.00000 209 -6.0776 2.00000 210 -6.0613 2.00000 211 -6.0500 2.00000 212 -6.0275 2.00000 213 -6.0159 2.00000 214 -6.0058 2.00000 215 -6.0051 2.00000 216 -5.9779 2.00000 217 -5.9514 2.00000 218 -5.9326 2.00000 219 -5.9123 2.00000 220 -5.8829 2.00000 221 -5.8776 2.00000 222 -5.8766 2.00000 223 -5.8189 2.00000 224 -5.8119 2.00000 225 -5.7825 2.00000 226 -5.7756 2.00000 227 -5.7619 2.00000 228 -5.7294 2.00000 229 -5.6983 2.00000 230 -5.6851 2.00000 231 -5.6564 2.00000 232 -5.6384 2.00000 233 -5.6236 2.00000 234 -5.5403 2.00000 235 -5.5210 2.00000 236 -5.4669 2.00000 237 -5.4159 2.00000 238 -5.3172 2.00000 239 -5.2884 2.00000 240 -5.2574 2.00000 241 -5.2149 2.00000 242 -5.1876 2.00000 243 -5.1581 2.00000 244 -5.1485 2.00000 245 -5.1367 2.00000 246 -5.1010 2.00000 247 -5.0912 2.00000 248 -5.0821 2.00000 249 -5.0615 2.00000 250 -5.0401 2.00000 251 -5.0181 2.00000 252 -5.0147 2.00000 253 -4.9985 2.00000 254 -4.9883 2.00000 255 -4.9654 2.00000 256 -4.9251 2.00000 257 -4.8761 2.00000 258 -4.8252 2.00000 259 -4.8083 2.00000 260 -4.7865 2.00000 261 -4.7862 2.00000 262 -4.7388 2.00000 263 -4.7302 2.00000 264 -4.7023 2.00000 265 -4.6796 2.00000 266 -4.5759 2.00000 267 -4.4602 2.00000 268 -4.3248 2.00000 269 -3.9107 2.00000 270 -3.7395 2.00000 271 -3.6059 2.00000 272 -3.4670 2.00000 273 -3.1506 2.00000 274 -3.0962 2.00000 275 -3.0920 2.00000 276 -3.0651 2.00000 277 -3.0252 2.00000 278 -2.9440 2.00000 279 -2.9187 2.00000 280 -2.8996 2.00000 281 -0.5634 0.00000 282 0.2183 0.00000 283 0.2560 0.00000 284 0.6942 0.00000 285 1.1223 0.00000 286 1.1787 0.00000 287 1.1981 0.00000 288 1.3628 0.00000 289 1.4584 0.00000 290 1.5499 0.00000 291 1.7284 0.00000 292 1.7592 0.00000 293 1.8129 0.00000 294 1.8538 0.00000 295 1.9791 0.00000 296 2.0483 0.00000 297 2.0886 0.00000 298 2.1786 0.00000 299 2.2363 0.00000 300 2.2559 0.00000 301 2.3526 0.00000 302 2.3843 0.00000 303 2.4350 0.00000 304 2.4775 0.00000 305 2.5810 0.00000 306 2.6371 0.00000 307 2.6977 0.00000 308 2.7798 0.00000 309 2.7948 0.00000 310 2.8019 0.00000 311 2.8523 0.00000 312 2.8760 0.00000 313 2.9069 0.00000 314 2.9633 0.00000 315 3.0558 0.00000 316 3.0579 0.00000 317 3.1394 0.00000 318 3.1693 0.00000 319 3.1855 0.00000 320 3.1967 0.00000 321 3.2896 0.00000 322 3.2914 0.00000 323 3.3387 0.00000 324 3.3811 0.00000 325 3.4208 0.00000 326 3.4249 0.00000 327 3.5040 0.00000 328 3.5087 0.00000 329 3.5502 0.00000 330 3.5542 0.00000 331 3.6167 0.00000 332 3.6709 0.00000 333 3.6733 0.00000 334 3.7242 0.00000 335 3.7290 0.00000 336 3.7596 0.00000 337 3.7907 0.00000 338 3.8307 0.00000 339 3.8803 0.00000 340 3.8918 0.00000 341 3.9385 0.00000 342 3.9413 0.00000 343 3.9860 0.00000 344 4.0163 0.00000 345 4.0261 0.00000 346 4.0479 0.00000 347 4.0546 0.00000 348 4.0878 0.00000 349 4.1253 0.00000 350 4.1420 0.00000 351 4.1754 0.00000 352 4.1813 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8046 2.00000 2 -33.2966 2.00000 3 -33.2175 2.00000 4 -33.2174 2.00000 5 -32.6340 2.00000 6 -32.5419 2.00000 7 -32.3222 2.00000 8 -32.3218 2.00000 9 -27.5088 2.00000 10 -27.5018 2.00000 11 -27.0982 2.00000 12 -27.0901 2.00000 13 -25.5819 2.00000 14 -25.5756 2.00000 15 -25.4529 2.00000 16 -25.4473 2.00000 17 -24.9938 2.00000 18 -24.9919 2.00000 19 -24.7823 2.00000 20 -24.7793 2.00000 21 -24.7526 2.00000 22 -24.7507 2.00000 23 -24.4971 2.00000 24 -24.4954 2.00000 25 -24.2461 2.00000 26 -24.1225 2.00000 27 -23.7412 2.00000 28 -23.7107 2.00000 29 -23.6848 2.00000 30 -23.6684 2.00000 31 -23.4042 2.00000 32 -23.3471 2.00000 33 -23.3358 2.00000 34 -23.3123 2.00000 35 -23.3086 2.00000 36 -23.2582 2.00000 37 -23.1960 2.00000 38 -23.1803 2.00000 39 -23.1008 2.00000 40 -23.0948 2.00000 41 -23.0179 2.00000 42 -22.9603 2.00000 43 -22.9041 2.00000 44 -22.8859 2.00000 45 -22.8355 2.00000 46 -22.7627 2.00000 47 -22.7585 2.00000 48 -22.7440 2.00000 49 -22.7376 2.00000 50 -22.3917 2.00000 51 -21.5084 2.00000 52 -21.4974 2.00000 53 -21.4115 2.00000 54 -21.4086 2.00000 55 -21.3747 2.00000 56 -21.3525 2.00000 57 -21.3392 2.00000 58 -21.3226 2.00000 59 -21.2682 2.00000 60 -21.2584 2.00000 61 -21.2395 2.00000 62 -21.2253 2.00000 63 -17.9976 2.00000 64 -17.8856 2.00000 65 -17.8170 2.00000 66 -17.7783 2.00000 67 -17.7694 2.00000 68 -17.6794 2.00000 69 -17.6614 2.00000 70 -17.3211 2.00000 71 -17.2449 2.00000 72 -17.1499 2.00000 73 -17.1437 2.00000 74 -16.8244 2.00000 75 -16.7787 2.00000 76 -16.7605 2.00000 77 -16.7336 2.00000 78 -16.7193 2.00000 79 -16.7118 2.00000 80 -16.6459 2.00000 81 -16.6447 2.00000 82 -16.5570 2.00000 83 -16.1600 2.00000 84 -16.1505 2.00000 85 -16.0758 2.00000 86 -16.0635 2.00000 87 -16.0423 2.00000 88 -16.0231 2.00000 89 -15.8833 2.00000 90 -15.8671 2.00000 91 -15.8452 2.00000 92 -15.8352 2.00000 93 -15.8269 2.00000 94 -15.8212 2.00000 95 -13.4266 2.00000 96 -13.2689 2.00000 97 -13.1858 2.00000 98 -13.1195 2.00000 99 -13.0552 2.00000 100 -12.9022 2.00000 101 -12.6361 2.00000 102 -12.5423 2.00000 103 -12.3995 2.00000 104 -12.3505 2.00000 105 -12.2288 2.00000 106 -12.2109 2.00000 107 -12.1906 2.00000 108 -12.0331 2.00000 109 -11.8699 2.00000 110 -11.8598 2.00000 111 -11.7533 2.00000 112 -11.6586 2.00000 113 -11.6266 2.00000 114 -11.5262 2.00000 115 -11.5224 2.00000 116 -11.3358 2.00000 117 -11.3206 2.00000 118 -11.1934 2.00000 119 -11.1007 2.00000 120 -11.0630 2.00000 121 -10.9334 2.00000 122 -10.9045 2.00000 123 -10.9005 2.00000 124 -10.8469 2.00000 125 -10.7962 2.00000 126 -10.7948 2.00000 127 -10.7394 2.00000 128 -10.6568 2.00000 129 -10.5781 2.00000 130 -10.5687 2.00000 131 -10.4405 2.00000 132 -10.4129 2.00000 133 -10.3747 2.00000 134 -10.1700 2.00000 135 -10.1587 2.00000 136 -10.0908 2.00000 137 -10.0862 2.00000 138 -10.0496 2.00000 139 -9.9684 2.00000 140 -9.9207 2.00000 141 -9.7109 2.00000 142 -9.6775 2.00000 143 -9.5583 2.00000 144 -9.4227 2.00000 145 -9.4090 2.00000 146 -9.3524 2.00000 147 -9.3206 2.00000 148 -9.2753 2.00000 149 -9.1355 2.00000 150 -9.0385 2.00000 151 -8.9795 2.00000 152 -8.9462 2.00000 153 -8.8876 2.00000 154 -8.6896 2.00000 155 -8.4486 2.00000 156 -8.4047 2.00000 157 -8.3720 2.00000 158 -8.2978 2.00000 159 -8.2122 2.00000 160 -8.1607 2.00000 161 -7.9904 2.00000 162 -7.9857 2.00000 163 -7.9607 2.00000 164 -7.9550 2.00000 165 -7.9169 2.00000 166 -7.8374 2.00000 167 -7.7682 2.00000 168 -7.7611 2.00000 169 -7.7289 2.00000 170 -7.6455 2.00000 171 -7.6392 2.00000 172 -7.5663 2.00000 173 -7.4945 2.00000 174 -7.4843 2.00000 175 -7.4719 2.00000 176 -7.4071 2.00000 177 -7.3887 2.00000 178 -7.2807 2.00000 179 -7.2306 2.00000 180 -7.2123 2.00000 181 -7.1719 2.00000 182 -7.1551 2.00000 183 -7.1193 2.00000 184 -7.0796 2.00000 185 -7.0547 2.00000 186 -7.0442 2.00000 187 -7.0227 2.00000 188 -6.9382 2.00000 189 -6.9353 2.00000 190 -6.8855 2.00000 191 -6.8841 2.00000 192 -6.8170 2.00000 193 -6.8169 2.00000 194 -6.7169 2.00000 195 -6.7153 2.00000 196 -6.6911 2.00000 197 -6.6629 2.00000 198 -6.5325 2.00000 199 -6.4479 2.00000 200 -6.4089 2.00000 201 -6.3552 2.00000 202 -6.3080 2.00000 203 -6.2759 2.00000 204 -6.2194 2.00000 205 -6.1886 2.00000 206 -6.1468 2.00000 207 -6.1075 2.00000 208 -6.0828 2.00000 209 -6.0529 2.00000 210 -6.0477 2.00000 211 -6.0300 2.00000 212 -6.0241 2.00000 213 -6.0181 2.00000 214 -6.0033 2.00000 215 -5.9900 2.00000 216 -5.9864 2.00000 217 -5.9715 2.00000 218 -5.9604 2.00000 219 -5.9266 2.00000 220 -5.9094 2.00000 221 -5.8664 2.00000 222 -5.8641 2.00000 223 -5.8477 2.00000 224 -5.8115 2.00000 225 -5.7897 2.00000 226 -5.7742 2.00000 227 -5.7656 2.00000 228 -5.7545 2.00000 229 -5.7119 2.00000 230 -5.6876 2.00000 231 -5.6793 2.00000 232 -5.6235 2.00000 233 -5.6114 2.00000 234 -5.5018 2.00000 235 -5.4914 2.00000 236 -5.4627 2.00000 237 -5.4026 2.00000 238 -5.3394 2.00000 239 -5.2804 2.00000 240 -5.2720 2.00000 241 -5.1960 2.00000 242 -5.1893 2.00000 243 -5.1716 2.00000 244 -5.1559 2.00000 245 -5.1548 2.00000 246 -5.1165 2.00000 247 -5.1158 2.00000 248 -5.1001 2.00000 249 -5.0807 2.00000 250 -5.0491 2.00000 251 -5.0459 2.00000 252 -5.0152 2.00000 253 -5.0128 2.00000 254 -4.9607 2.00000 255 -4.9208 2.00000 256 -4.9132 2.00000 257 -4.8822 2.00000 258 -4.8752 2.00000 259 -4.8195 2.00000 260 -4.7993 2.00000 261 -4.7757 2.00000 262 -4.7470 2.00000 263 -4.7320 2.00000 264 -4.7050 2.00000 265 -4.6877 2.00000 266 -4.5728 2.00000 267 -4.4590 2.00000 268 -4.3274 2.00000 269 -3.8633 2.00000 270 -3.6996 2.00000 271 -3.6461 2.00000 272 -3.5071 2.00000 273 -3.1531 2.00000 274 -3.0960 2.00000 275 -3.0930 2.00000 276 -3.0700 2.00000 277 -3.0062 2.00000 278 -2.9334 2.00000 279 -2.9327 2.00000 280 -2.9103 2.00000 281 -0.0726 0.00000 282 -0.0399 0.00000 283 0.5446 0.00000 284 0.7173 0.00000 285 0.7486 0.00000 286 0.9007 0.00000 287 0.9234 0.00000 288 1.2271 0.00000 289 1.6105 0.00000 290 1.7075 0.00000 291 1.7224 0.00000 292 1.7738 0.00000 293 1.8661 0.00000 294 1.8922 0.00000 295 1.9760 0.00000 296 2.0831 0.00000 297 2.1201 0.00000 298 2.1455 0.00000 299 2.2273 0.00000 300 2.3485 0.00000 301 2.3752 0.00000 302 2.4210 0.00000 303 2.5121 0.00000 304 2.5593 0.00000 305 2.5873 0.00000 306 2.6377 0.00000 307 2.6909 0.00000 308 2.6933 0.00000 309 2.7736 0.00000 310 2.7962 0.00000 311 2.8302 0.00000 312 2.8946 0.00000 313 2.9206 0.00000 314 3.0011 0.00000 315 3.0275 0.00000 316 3.0884 0.00000 317 3.1676 0.00000 318 3.1731 0.00000 319 3.2181 0.00000 320 3.2275 0.00000 321 3.2374 0.00000 322 3.2625 0.00000 323 3.2765 0.00000 324 3.3583 0.00000 325 3.3922 0.00000 326 3.4211 0.00000 327 3.4564 0.00000 328 3.4793 0.00000 329 3.5332 0.00000 330 3.5879 0.00000 331 3.6063 0.00000 332 3.6486 0.00000 333 3.6677 0.00000 334 3.7327 0.00000 335 3.7541 0.00000 336 3.7587 0.00000 337 3.7784 0.00000 338 3.7986 0.00000 339 3.8056 0.00000 340 3.8167 0.00000 341 3.8715 0.00000 342 3.9048 0.00000 343 3.9090 0.00000 344 3.9359 0.00000 345 3.9722 0.00000 346 4.0528 0.00000 347 4.0587 0.00000 348 4.0849 0.00000 349 4.1140 0.00000 350 4.1193 0.00000 351 4.1643 0.00000 352 4.1712 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.522 -1.096 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.096 -1.335 0.000 0.003 -0.001 0.000 0.003 -0.001 0.000 0.000 -18.263 0.000 0.000 -17.964 0.000 0.000 0.001 0.003 0.000 -18.269 0.007 0.000 -17.969 0.007 -0.001 -0.001 0.000 0.007 -18.261 0.000 0.007 -17.961 0.000 0.000 -17.964 0.000 0.000 -17.662 0.000 0.000 0.001 0.003 0.000 -17.969 0.007 0.000 -17.667 0.007 -0.001 -0.001 0.000 0.007 -17.961 0.000 0.007 -17.660 0.000 0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 0.000 0.000 0.002 0.000 -0.000 0.002 0.000 -0.000 -0.003 -0.001 0.000 0.003 0.001 0.000 0.003 0.001 0.006 0.001 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.020 0.000 -0.048 0.021 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.195 0.000 -0.224 0.086 0.000 0.190 -0.073 0.000 0.000 -0.009 0.008 0.001 0.000 0.000 3.140 0.000 0.000 -1.128 0.000 0.000 0.056 -0.039 0.000 0.000 0.000 0.047 -0.224 0.000 2.597 0.367 0.000 -0.651 -0.295 0.000 0.000 -0.037 0.005 0.008 -0.020 0.086 0.000 0.367 3.170 0.000 -0.295 -1.137 0.000 0.000 -0.015 -0.026 -0.026 0.000 0.000 -1.128 0.000 0.000 1.127 0.000 0.000 -0.048 0.032 0.000 0.000 0.000 -0.048 0.190 0.000 -0.651 -0.295 0.000 0.713 0.225 0.000 0.000 0.029 -0.003 -0.007 0.021 -0.073 0.000 -0.295 -1.137 0.000 0.225 1.115 0.000 0.000 0.012 0.020 0.025 0.000 0.000 0.056 0.000 0.000 -0.048 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.039 0.000 0.000 0.032 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.009 0.000 -0.037 -0.015 0.000 0.029 0.012 0.000 0.000 0.005 -0.001 -0.001 -0.004 0.008 0.000 0.005 -0.026 0.000 -0.003 0.020 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.008 -0.026 0.000 -0.007 0.025 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130491 Edisp (eV): -9.52716 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127410.94262126712.92287************ 0.00000 0.00000 712.60236 Hartree136417.66662136407.30773************ -0.00000 -0.00000 440.84328 E(xc) -2505.56168 -2509.40446 -2506.56549 -0.00000 -0.00000 2.14786 Local ************************254701.89211 -0.00000 -0.00000 -1103.55543 n-local -682.99799 -691.82954 -680.60241 -0.00000 0.00000 -2.71981 augment 154.43937 170.03799 155.97744 -0.00000 0.00000 -2.64776 Kinetic 10155.48636 10374.30295 10178.58844 0.00000 -0.00000 -47.18394 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.70136 -11.20716 -8.36042 -0.00000 -0.00000 0.41504 ------------------------------------------------------------------------------------- Total -5.49546 -5.87221 -3.82506 0.00000 0.00000 -0.09841 in kB -2.28452 -2.44113 -1.59011 0.00000 0.00000 -0.04091 external pressure = -2.11 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.601E+02 0.935E-12 0.133E+04 0.595E+02 -.397E-13 -.133E+04 0.570E+00 0.000E+00 -.136E+01 -.245E-02 0.977E-12 -.602E-04 -.507E+02 0.199E-11 0.874E+03 0.502E+02 -.117E-12 -.870E+03 0.528E+00 0.000E+00 -.317E+01 -.255E-02 0.394E-11 -.258E-02 0.863E+02 -.657E+02 0.668E+03 -.864E+02 0.653E+02 -.665E+03 0.119E+00 0.417E+00 -.240E+01 -.101E-02 -.859E-03 -.621E-02 0.863E+02 0.657E+02 0.668E+03 -.864E+02 -.653E+02 -.665E+03 0.119E+00 -.417E+00 -.240E+01 -.101E-02 0.859E-03 -.621E-02 -.828E+02 -.409E-11 0.774E+03 0.824E+02 0.279E-12 -.773E+03 0.334E+00 0.000E+00 -.607E+00 0.173E-02 -.103E-11 -.306E-02 -.604E+02 0.510E-12 0.135E+04 0.591E+02 0.870E-13 -.134E+04 0.130E+01 0.000E+00 -.255E+01 -.231E-02 -.846E-12 -.525E-02 -.586E+01 -.442E+02 0.135E+04 0.700E+01 0.447E+02 -.135E+04 -.104E+01 -.436E+00 -.306E+01 -.272E-02 0.131E-02 -.346E-02 -.586E+01 0.442E+02 0.135E+04 0.700E+01 -.447E+02 -.135E+04 -.104E+01 0.436E+00 -.306E+01 -.272E-02 -.131E-02 -.346E-02 -.468E+01 0.211E+02 0.230E+03 0.439E+01 -.205E+02 -.229E+03 0.289E+00 -.622E+00 -.107E+01 0.362E-03 -.113E-03 -.981E-03 -.468E+01 -.211E+02 0.230E+03 0.439E+01 0.205E+02 -.229E+03 0.289E+00 0.622E+00 -.107E+01 0.362E-03 0.113E-03 -.981E-03 -.140E+02 0.641E+01 -.130E+03 0.140E+02 -.579E+01 0.132E+03 0.841E-01 -.606E+00 -.190E+01 -.187E-04 0.726E-03 0.122E-02 -.140E+02 -.641E+01 -.130E+03 0.140E+02 0.579E+01 0.132E+03 0.841E-01 0.606E+00 -.190E+01 -.187E-04 -.726E-03 0.122E-02 0.113E+02 0.321E-12 -.152E+03 -.116E+02 0.592E-13 0.153E+03 0.294E+00 0.000E+00 -.153E+01 0.739E-03 -.190E-13 0.789E-03 0.535E+01 0.896E-12 -.136E+03 -.500E+01 -.518E-13 0.137E+03 -.362E+00 0.000E+00 -.122E+01 0.658E-03 0.496E-12 -.182E-03 -.698E+00 0.196E+02 -.151E+03 0.434E+00 -.195E+02 0.153E+03 0.259E+00 -.129E+00 -.188E+01 0.171E-03 -.143E-03 0.760E-03 -.698E+00 -.196E+02 -.151E+03 0.434E+00 0.195E+02 0.153E+03 0.259E+00 0.129E+00 -.188E+01 0.171E-03 0.143E-03 0.760E-03 0.615E+01 0.272E+02 0.782E+02 -.638E+01 -.292E+02 -.742E+02 0.218E+00 0.204E+01 -.410E+01 0.135E-02 -.200E-02 0.158E-02 0.615E+01 -.272E+02 0.782E+02 -.638E+01 0.292E+02 -.742E+02 0.218E+00 -.204E+01 -.410E+01 0.135E-02 0.200E-02 0.158E-02 -.274E+01 0.132E+02 0.109E+03 0.408E+01 -.139E+02 -.108E+03 -.132E+01 0.665E+00 -.546E+00 -.183E-02 0.391E-03 -.117E-02 -.274E+01 -.132E+02 0.109E+03 0.408E+01 0.139E+02 -.108E+03 -.132E+01 -.665E+00 -.546E+00 -.183E-02 -.391E-03 -.117E-02 0.224E+02 0.433E+02 -.859E+03 -.207E+02 -.439E+02 0.866E+03 -.164E+01 0.506E+00 -.688E+01 0.309E-02 -.390E-03 -.218E-02 0.224E+02 -.433E+02 -.859E+03 -.207E+02 0.439E+02 0.866E+03 -.164E+01 -.506E+00 -.688E+01 0.309E-02 0.390E-03 -.218E-02 -.821E+01 0.160E+02 -.845E+03 0.901E+01 -.146E+02 0.853E+03 -.827E+00 -.134E+01 -.772E+01 -.994E-03 0.374E-02 0.412E-02 -.821E+01 -.160E+02 -.845E+03 0.901E+01 0.146E+02 0.853E+03 -.827E+00 0.134E+01 -.772E+01 -.994E-03 -.374E-02 0.412E-02 0.116E+02 -.150E-11 0.866E+03 -.115E+02 -.108E-12 -.866E+03 -.161E+00 0.000E+00 0.128E+00 0.282E-03 0.134E-11 0.139E-02 -.636E+02 -.767E-11 0.287E+03 0.637E+02 -.147E-12 -.287E+03 -.126E+00 0.000E+00 -.787E+00 -.152E-02 0.116E-11 -.857E-03 -.486E+02 -.546E+02 0.622E+03 0.490E+02 0.548E+02 -.621E+03 -.340E+00 -.234E+00 -.698E+00 -.477E-03 -.616E-03 -.350E-02 -.486E+02 0.546E+02 0.622E+03 0.490E+02 -.548E+02 -.621E+03 -.340E+00 0.234E+00 -.698E+00 -.477E-03 0.616E-03 -.350E-02 0.127E+02 -.610E-12 0.100E+04 -.122E+02 0.782E-13 -.100E+04 -.609E+00 0.000E+00 0.558E+00 0.626E-02 -.141E-11 -.113E-01 0.281E+02 -.374E-11 0.110E+04 -.286E+02 0.644E-13 -.110E+04 0.556E+00 0.000E+00 0.612E+00 0.256E-02 -.103E-11 -.563E-03 0.483E+02 -.329E+02 0.110E+04 -.488E+02 0.333E+02 -.110E+04 0.537E+00 -.399E+00 0.103E+01 0.116E-02 0.196E-02 -.652E-02 0.483E+02 0.329E+02 0.110E+04 -.488E+02 -.333E+02 -.110E+04 0.537E+00 0.399E+00 0.103E+01 0.116E-02 -.196E-02 -.652E-02 -.145E+03 -.135E+03 -.143E+03 0.172E+03 0.163E+03 0.161E+03 -.263E+02 -.281E+02 -.184E+02 -.156E-01 0.101E-01 -.120E-02 -.145E+03 0.135E+03 -.143E+03 0.172E+03 -.163E+03 0.161E+03 -.263E+02 0.281E+02 -.184E+02 -.156E-01 -.101E-01 -.120E-02 -.128E+03 0.245E+03 -.304E+02 0.155E+03 -.281E+03 0.362E+02 -.272E+02 0.358E+02 -.581E+01 -.110E-01 0.585E-03 -.117E-02 -.128E+03 -.245E+03 -.304E+02 0.155E+03 0.281E+03 0.362E+02 -.272E+02 -.358E+02 -.581E+01 -.110E-01 -.585E-03 -.117E-02 0.234E+03 0.655E+02 -.131E+03 -.276E+03 -.724E+02 0.146E+03 0.424E+02 0.683E+01 -.160E+02 0.769E-02 0.371E-02 0.457E-02 0.234E+03 -.655E+02 -.131E+03 -.276E+03 0.724E+02 0.146E+03 0.424E+02 -.683E+01 -.160E+02 0.769E-02 -.371E-02 0.457E-02 -.877E+02 -.200E+03 -.848E+02 0.102E+03 0.238E+03 0.963E+02 -.139E+02 -.381E+02 -.116E+02 0.490E-02 -.501E-02 0.720E-02 -.877E+02 0.200E+03 -.848E+02 0.102E+03 -.238E+03 0.963E+02 -.139E+02 0.381E+02 -.116E+02 0.490E-02 0.501E-02 0.720E-02 -.548E+02 0.216E+03 -.582E+02 0.617E+02 -.256E+03 0.694E+02 -.687E+01 0.402E+02 -.113E+02 0.433E-02 0.333E-02 0.347E-02 -.548E+02 -.216E+03 -.582E+02 0.617E+02 0.256E+03 0.694E+02 -.687E+01 -.402E+02 -.113E+02 0.433E-02 -.333E-02 0.347E-02 0.199E+03 -.387E+02 0.117E+02 -.236E+03 0.513E+02 -.455E+01 0.372E+02 -.126E+02 -.712E+01 0.403E-02 -.106E-01 -.297E-02 0.199E+03 0.387E+02 0.117E+02 -.236E+03 -.513E+02 -.455E+01 0.372E+02 0.126E+02 -.712E+01 0.403E-02 0.106E-01 -.297E-02 0.167E+02 -.185E+02 0.611E+03 -.220E+02 0.289E+02 -.643E+03 0.529E+01 -.104E+02 0.329E+02 0.331E-02 -.423E-02 -.123E-01 0.167E+02 0.185E+02 0.611E+03 -.220E+02 -.289E+02 -.643E+03 0.529E+01 0.104E+02 0.329E+02 0.331E-02 0.423E-02 -.123E-01 -.690E+02 0.177E+02 0.654E+03 0.770E+02 -.165E+02 -.695E+03 -.797E+01 -.116E+01 0.413E+02 -.451E-02 -.577E-02 -.472E-02 -.690E+02 -.177E+02 0.654E+03 0.770E+02 0.165E+02 -.695E+03 -.797E+01 0.116E+01 0.413E+02 -.451E-02 0.577E-02 -.472E-02 0.128E+03 0.167E-11 -.169E+03 -.918E+02 -.224E-12 0.185E+03 -.365E+02 0.000E+00 -.155E+02 0.138E-01 0.800E-12 -.995E-02 -.370E+02 0.437E+02 0.629E+03 0.593E+02 -.264E+02 -.635E+03 -.223E+02 -.173E+02 0.586E+01 0.704E-02 0.655E-02 0.238E-03 -.370E+02 -.437E+02 0.629E+03 0.593E+02 0.264E+02 -.635E+03 -.223E+02 0.173E+02 0.586E+01 0.704E-02 -.655E-02 0.238E-03 -.188E+03 -.112E+03 -.224E+03 0.211E+03 0.110E+03 0.260E+03 -.225E+02 0.251E+01 -.366E+02 -.635E-03 0.274E-02 0.307E-02 -.188E+03 0.112E+03 -.224E+03 0.211E+03 -.110E+03 0.260E+03 -.225E+02 -.251E+01 -.366E+02 -.635E-03 -.274E-02 0.307E-02 -.185E+02 0.156E+03 -.307E+03 -.105E+02 -.149E+03 0.332E+03 0.290E+02 -.742E+01 -.250E+02 -.269E-01 -.241E-02 -.324E-02 -.185E+02 -.156E+03 -.307E+03 -.105E+02 0.149E+03 0.332E+03 0.290E+02 0.742E+01 -.250E+02 -.269E-01 0.241E-02 -.324E-02 0.488E+02 0.678E+02 0.539E+03 -.589E+02 -.430E+02 -.555E+03 0.102E+02 -.248E+02 0.158E+02 -.444E-02 0.265E-02 -.943E-02 0.488E+02 -.678E+02 0.539E+03 -.589E+02 0.430E+02 -.555E+03 0.102E+02 0.248E+02 0.158E+02 -.444E-02 -.265E-02 -.943E-02 0.721E+02 -.250E+03 -.643E+03 -.821E+02 0.284E+03 0.632E+03 0.101E+02 -.344E+02 0.120E+02 -.103E-01 0.983E-03 0.275E-02 0.721E+02 0.250E+03 -.643E+03 -.821E+02 -.284E+03 0.632E+03 0.101E+02 0.344E+02 0.120E+02 -.103E-01 -.983E-03 0.275E-02 0.133E+03 0.288E+03 -.749E+03 -.149E+03 -.321E+03 0.743E+03 0.161E+02 0.336E+02 0.617E+01 0.354E-02 0.527E-02 -.709E-02 0.133E+03 -.288E+03 -.749E+03 -.149E+03 0.321E+03 0.743E+03 0.161E+02 -.336E+02 0.617E+01 0.354E-02 -.527E-02 -.709E-02 -.263E+03 0.219E+02 -.655E+03 0.299E+03 -.169E+02 0.641E+03 -.362E+02 -.497E+01 0.133E+02 -.469E-03 0.427E-04 -.284E-02 -.263E+03 -.219E+02 -.655E+03 0.299E+03 0.169E+02 0.641E+03 -.362E+02 0.497E+01 0.133E+02 -.469E-03 -.427E-04 -.284E-02 0.186E+03 -.196E+03 -.721E+03 -.207E+03 0.224E+03 0.712E+03 0.210E+02 -.278E+02 0.837E+01 0.690E-02 -.365E-02 -.382E-02 0.186E+03 0.196E+03 -.721E+03 -.207E+03 -.224E+03 0.712E+03 0.210E+02 0.278E+02 0.837E+01 0.690E-02 0.365E-02 -.382E-02 0.131E+03 0.221E+03 -.659E+03 -.148E+03 -.248E+03 0.648E+03 0.168E+02 0.265E+02 0.110E+02 0.889E-02 0.857E-02 0.100E-01 0.131E+03 -.221E+03 -.659E+03 -.148E+03 0.248E+03 0.648E+03 0.168E+02 -.265E+02 0.110E+02 0.889E-02 -.857E-02 0.100E-01 -.280E+03 0.564E+02 -.750E+03 0.320E+03 -.639E+02 0.745E+03 -.401E+02 0.746E+01 0.479E+01 -.267E-02 0.792E-02 0.385E-03 -.280E+03 -.564E+02 -.750E+03 0.320E+03 0.639E+02 0.745E+03 -.401E+02 -.746E+01 0.479E+01 -.267E-02 -.792E-02 0.385E-03 0.118E+01 0.488E+02 -.125E+04 0.330E+01 -.475E+02 0.131E+04 -.450E+01 -.128E+01 -.531E+02 0.722E-02 -.525E-02 0.961E-02 0.118E+01 -.488E+02 -.125E+04 0.330E+01 0.475E+02 0.131E+04 -.450E+01 0.128E+01 -.531E+02 0.722E-02 0.525E-02 0.961E-02 0.347E+02 0.193E+02 -.125E+04 -.423E+02 -.200E+02 0.130E+04 0.766E+01 0.650E+00 -.536E+02 -.454E-03 0.558E-02 0.157E-01 0.347E+02 -.193E+02 -.125E+04 -.423E+02 0.200E+02 0.130E+04 0.766E+01 -.650E+00 -.536E+02 -.454E-03 -.558E-02 0.157E-01 -.127E+03 0.255E-11 -.588E+03 0.953E+02 -.127E-12 0.570E+03 0.314E+02 0.000E+00 0.181E+02 0.151E-02 0.158E-11 0.199E-01 0.138E+03 -.167E-11 -.259E+03 -.102E+03 0.153E-12 0.268E+03 -.356E+02 0.000E+00 -.847E+01 -.194E-02 -.674E-12 0.344E-02 -.146E+03 0.843E-12 -.570E+03 0.116E+03 -.363E-12 0.559E+03 0.305E+02 0.000E+00 0.109E+02 -.383E-02 0.174E-12 0.484E-02 -.147E+01 -.646E+02 0.901E+03 -.664E+01 0.969E+02 -.907E+03 0.814E+01 -.324E+02 0.575E+01 0.162E-02 0.333E-02 -.157E-03 -.147E+01 0.646E+02 0.901E+03 -.664E+01 -.969E+02 -.907E+03 0.814E+01 0.324E+02 0.575E+01 0.162E-02 -.333E-02 -.157E-03 0.123E+03 -.129E+03 -.568E+03 -.122E+03 0.128E+03 0.529E+03 -.108E+01 0.104E+01 0.383E+02 0.309E-02 0.730E-02 0.134E-01 0.123E+03 0.129E+03 -.568E+03 -.122E+03 -.128E+03 0.529E+03 -.108E+01 -.104E+01 0.383E+02 0.309E-02 -.730E-02 0.134E-01 0.101E+03 0.166E+03 -.545E+03 -.109E+03 -.167E+03 0.510E+03 0.800E+01 0.117E+01 0.353E+02 -.513E-02 0.307E-02 -.435E-02 0.101E+03 -.166E+03 -.545E+03 -.109E+03 0.167E+03 0.510E+03 0.800E+01 -.117E+01 0.353E+02 -.513E-02 -.307E-02 -.435E-02 0.150E+02 0.615E+01 0.862E+03 0.580E+01 0.358E+01 -.838E+03 -.208E+02 -.972E+01 -.241E+02 0.159E-01 -.420E-02 -.659E-02 0.150E+02 -.615E+01 0.862E+03 0.580E+01 -.358E+01 -.838E+03 -.208E+02 0.972E+01 -.241E+02 0.159E-01 0.420E-02 -.659E-02 0.612E+02 -.282E-13 0.274E+03 -.382E+02 0.144E-12 -.242E+03 -.230E+02 0.000E+00 -.320E+02 0.681E-02 -.302E-11 -.349E-02 -.135E+03 0.269E-11 -.948E+03 0.139E+03 0.887E-13 0.908E+03 -.475E+01 0.000E+00 0.396E+02 0.285E-01 0.139E-11 0.278E-02 0.416E+02 -.319E-12 0.874E+02 -.435E+02 -.346E-13 -.957E+02 0.185E+01 0.000E+00 0.829E+01 0.101E-02 0.109E-12 -.859E-03 0.897E+02 -.991E-13 -.922E+02 -.968E+02 -.356E-13 0.969E+02 0.710E+01 0.000E+00 -.464E+01 -.175E-03 0.770E-13 -.388E-03 0.535E+02 0.970E+01 0.149E+03 -.593E+02 -.986E+01 -.153E+03 0.577E+01 0.151E+00 0.372E+01 0.198E-03 0.442E-04 -.660E-03 0.535E+02 -.970E+01 0.149E+03 -.593E+02 0.986E+01 -.153E+03 0.577E+01 -.151E+00 0.372E+01 0.198E-03 -.442E-04 -.660E-03 -.100E+01 0.529E+02 0.310E+02 0.807E+00 -.581E+02 -.258E+02 0.177E+00 0.521E+01 -.517E+01 0.390E-03 0.294E-03 -.410E-03 -.100E+01 -.529E+02 0.310E+02 0.807E+00 0.581E+02 -.258E+02 0.177E+00 -.521E+01 -.517E+01 0.390E-03 -.294E-03 -.410E-03 -.421E+02 -.693E+01 0.731E+02 0.448E+02 0.531E+01 -.808E+02 -.274E+01 0.167E+01 0.757E+01 0.239E-04 0.252E-03 0.646E-04 -.421E+02 0.693E+01 0.731E+02 0.448E+02 -.531E+01 -.808E+02 -.274E+01 -.167E+01 0.757E+01 0.239E-04 -.252E-03 0.646E-04 0.202E+02 -.445E+02 -.188E+02 -.272E+02 0.479E+02 0.183E+02 0.706E+01 -.338E+01 0.504E+00 -.486E-04 0.110E-03 0.412E-03 0.202E+02 0.445E+02 -.188E+02 -.272E+02 -.479E+02 0.183E+02 0.706E+01 0.338E+01 0.504E+00 -.486E-04 -.110E-03 0.412E-03 -.632E+02 0.268E+02 -.684E+02 0.710E+02 -.257E+02 0.704E+02 -.775E+01 -.106E+01 -.195E+01 -.674E-05 0.204E-03 0.120E-03 -.632E+02 -.268E+02 -.684E+02 0.710E+02 0.257E+02 0.704E+02 -.775E+01 0.106E+01 -.195E+01 -.674E-05 -.204E-03 0.120E-03 -.535E+01 0.510E+02 0.530E+02 0.475E+01 -.548E+02 -.603E+02 0.629E+00 0.377E+01 0.733E+01 -.155E-02 0.144E-04 0.384E-03 -.535E+01 -.510E+02 0.530E+02 0.475E+01 0.548E+02 -.603E+02 0.629E+00 -.377E+01 0.733E+01 -.155E-02 -.144E-04 0.384E-03 0.853E+01 0.886E+02 0.976E+02 -.859E+01 -.965E+02 -.989E+02 0.707E-01 0.786E+01 0.133E+01 -.135E-03 0.146E-03 -.803E-03 0.853E+01 -.886E+02 0.976E+02 -.859E+01 0.965E+02 -.989E+02 0.707E-01 -.786E+01 0.133E+01 -.135E-03 -.146E-03 -.803E-03 -.151E+02 0.290E+01 0.141E+02 0.185E+02 -.171E+01 -.819E+01 -.348E+01 -.121E+01 -.594E+01 -.114E-03 -.167E-03 -.822E-03 -.151E+02 -.290E+01 0.141E+02 0.185E+02 0.171E+01 -.819E+01 -.348E+01 0.121E+01 -.594E+01 -.114E-03 0.167E-03 -.822E-03 -.358E+02 0.301E-12 -.218E+03 0.367E+02 -.163E-13 0.226E+03 -.857E+00 0.000E+00 -.849E+01 -.818E-04 0.308E-12 0.108E-02 -.933E+02 0.119E-12 -.542E+02 0.101E+03 -.207E-13 0.506E+02 -.773E+01 0.000E+00 0.361E+01 0.756E-03 0.229E-12 0.116E-02 0.440E+02 -.361E-12 0.528E+02 -.468E+02 0.286E-13 -.604E+02 0.277E+01 0.000E+00 0.762E+01 0.377E-04 -.168E-12 0.370E-03 -.394E+02 -.209E-12 -.180E+03 0.403E+02 0.264E-13 0.187E+03 -.866E+00 0.000E+00 -.696E+01 0.549E-03 0.869E-13 -.176E-03 0.933E+02 -.127E-12 -.115E+03 -.100E+03 0.329E-13 0.121E+03 0.667E+01 0.000E+00 -.522E+01 -.189E-03 -.171E-12 0.412E-03 -.106E+03 -.354E-14 -.549E+02 0.114E+03 -.206E-12 0.514E+02 -.771E+01 0.000E+00 0.359E+01 0.156E-04 -.924E-13 0.986E-04 -.505E+02 0.220E+02 0.966E+02 0.555E+02 -.244E+02 -.928E+02 -.507E+01 0.235E+01 -.380E+01 -.256E-03 0.424E-03 -.555E-03 -.505E+02 -.220E+02 0.966E+02 0.555E+02 0.244E+02 -.928E+02 -.507E+01 -.235E+01 -.380E+01 -.256E-03 -.424E-03 -.555E-03 0.200E+02 0.491E+02 0.193E+03 -.221E+02 -.553E+02 -.197E+03 0.210E+01 0.611E+01 0.398E+01 -.503E-05 0.152E-03 -.272E-03 0.200E+02 -.491E+02 0.193E+03 -.221E+02 0.553E+02 -.197E+03 0.210E+01 -.611E+01 0.398E+01 -.503E-05 -.152E-03 -.272E-03 0.630E+02 -.192E+02 -.164E+03 -.697E+02 0.174E+02 0.169E+03 0.671E+01 0.187E+01 -.431E+01 -.238E-03 0.343E-03 0.128E-02 0.630E+02 0.192E+02 -.164E+03 -.697E+02 -.174E+02 0.169E+03 0.671E+01 -.187E+01 -.431E+01 -.238E-03 -.343E-03 0.128E-02 -.924E+01 -.464E+02 -.163E+03 0.149E+02 0.498E+02 0.167E+03 -.572E+01 -.341E+01 -.392E+01 -.293E-03 -.190E-05 0.613E-03 -.924E+01 0.464E+02 -.163E+03 0.149E+02 -.498E+02 0.167E+03 -.572E+01 0.341E+01 -.392E+01 -.293E-03 0.190E-05 0.613E-03 0.435E+02 0.152E+02 -.191E+03 -.479E+02 -.125E+02 0.197E+03 0.444E+01 -.268E+01 -.634E+01 -.432E-03 0.610E-03 0.165E-03 0.435E+02 -.152E+02 -.191E+03 -.479E+02 0.125E+02 0.197E+03 0.444E+01 0.268E+01 -.634E+01 -.432E-03 -.610E-03 0.165E-03 -.116E+02 0.500E+02 -.133E+03 0.172E+02 -.532E+02 0.135E+03 -.560E+01 0.318E+01 -.210E+01 -.460E-03 0.637E-03 0.345E-03 -.116E+02 -.500E+02 -.133E+03 0.172E+02 0.532E+02 0.135E+03 -.560E+01 -.318E+01 -.210E+01 -.460E-03 -.637E-03 0.345E-03 0.175E+02 0.695E+02 0.167E+03 -.188E+02 -.771E+02 -.169E+03 0.125E+01 0.756E+01 0.170E+01 0.107E-02 0.111E-03 -.815E-03 0.175E+02 -.695E+02 0.167E+03 -.188E+02 0.771E+02 -.169E+03 0.125E+01 -.756E+01 0.170E+01 0.107E-02 -.111E-03 -.815E-03 0.456E+02 -.369E+02 0.198E+03 -.500E+02 0.417E+02 -.202E+03 0.439E+01 -.489E+01 0.436E+01 0.670E-03 0.213E-03 -.112E-02 0.456E+02 0.369E+02 0.198E+03 -.500E+02 -.417E+02 -.202E+03 0.439E+01 0.489E+01 0.436E+01 0.670E-03 -.213E-03 -.112E-02 -.170E+02 0.669E-12 0.146E+03 0.197E+02 0.160E-13 -.153E+03 -.277E+01 0.000E+00 0.678E+01 0.231E-03 -.352E-12 -.566E-05 0.649E+02 -.191E-12 -.205E+03 -.725E+02 0.137E-13 0.209E+03 0.756E+01 0.000E+00 -.382E+01 0.151E-02 0.233E-12 0.987E-03 0.848E+02 -.347E-12 0.520E+02 -.930E+02 0.229E-13 -.525E+02 0.822E+01 0.000E+00 0.555E+00 -.618E-03 -.418E-12 -.431E-03 -.803E+02 0.301E-13 -.210E+03 0.866E+02 0.104E-13 0.216E+03 -.630E+01 0.000E+00 -.574E+01 0.153E-02 0.130E-12 -.125E-02 ----------------------------------------------------------------------------------------------- 0.663E+02 -.310E-10 0.130E+03 0.256E-12 0.843E-13 0.375E-11 -.664E+02 0.000E+00 -.130E+03 0.412E-01 0.664E-11 -.189E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.95582 8.02780 1.53632 -0.003021 0.000000 0.001208 4.45677 8.02780 4.07077 0.005310 0.000000 0.003966 5.58686 13.20148 4.56835 0.004115 0.001737 0.003754 5.58686 2.85412 4.56835 0.004115 -0.001737 0.003754 0.02036 0.00000 4.20507 0.000306 0.000000 -0.000552 3.41169 0.00000 1.34568 -0.000633 0.000000 0.001132 2.87342 4.94974 2.17688 -0.001847 -0.000908 0.003590 2.87342 11.10586 2.17688 -0.001847 0.000908 0.003590 8.87654 12.17407 3.26158 -0.004703 0.012245 0.005641 8.87654 3.88153 3.26158 -0.004703 -0.012245 0.005641 1.39778 12.19604 7.98019 0.008565 0.003999 0.001733 1.39778 3.85956 7.98019 0.008565 -0.003999 0.001733 8.39277 0.00000 8.23197 -0.008157 0.000000 -0.002934 3.45930 8.02780 7.97230 0.003717 0.000000 -0.005614 6.16962 11.79276 8.21128 0.007281 0.004454 -0.003437 6.16962 4.26284 8.21128 0.007281 -0.004454 -0.003437 8.53471 13.35037 6.15874 -0.022424 0.008204 -0.002918 8.53471 2.70523 6.15874 -0.022424 -0.008204 -0.002918 3.78842 10.75302 5.93807 0.006661 -0.001625 0.007039 3.78842 5.30258 5.93807 0.006661 0.001625 0.007039 8.52363 13.28427 9.90463 0.007084 -0.005982 0.002801 8.52363 2.77133 9.90463 0.007084 0.005982 0.002801 3.56995 10.76226 9.81366 -0.006819 -0.002281 0.035709 3.56995 5.29334 9.81366 -0.006819 0.002281 0.035709 1.38036 8.02780 2.76952 0.000605 0.000000 0.003071 7.55576 8.02780 4.89750 0.002415 0.000000 -0.006573 2.76482 14.11957 3.69409 -0.004495 -0.001729 -0.003663 2.76482 1.93603 3.69409 -0.004495 0.001729 -0.003663 6.44920 0.00000 2.00391 -0.001075 0.000000 0.002023 0.40832 0.00000 1.02751 -0.002130 0.000000 -0.007091 5.69164 5.71257 1.17243 0.002640 0.002885 0.000167 5.69164 10.34303 1.17243 0.002640 -0.002885 0.000167 4.76482 11.64735 6.59706 -0.003659 0.001638 0.001608 4.76482 4.40825 6.59706 -0.003659 -0.001638 0.001608 9.50228 12.28147 6.44689 -0.000946 -0.000734 0.000170 9.50228 3.77413 6.44689 -0.000946 0.000734 0.000170 7.19487 13.04521 6.66358 0.016632 0.004194 -0.002129 7.19487 3.01039 6.66358 0.016632 -0.004194 -0.002129 9.03099 14.68039 6.61176 -0.003178 -0.005425 0.004803 9.03099 1.37521 6.61176 -0.003178 0.005425 0.004803 3.94857 9.35514 6.39445 -0.007409 -0.003657 -0.008465 3.94857 6.70046 6.39445 -0.007409 0.003657 -0.008465 2.38557 11.23978 6.19035 0.008346 -0.004585 0.003744 2.38557 4.81582 6.19035 0.008346 0.004585 0.003744 8.42343 13.47707 4.63126 0.001228 -0.006805 -0.004405 8.42343 2.57853 4.63126 0.001228 0.006805 -0.004405 4.03734 10.78363 4.45895 -0.000486 -0.004077 -0.002623 4.03734 5.27197 4.45895 -0.000486 0.004077 -0.002623 1.47945 8.02780 7.12852 -0.013313 0.000000 -0.003855 7.80897 10.48676 3.18939 -0.027644 -0.029402 -0.006660 7.80897 5.56884 3.18939 -0.027644 0.029402 -0.006660 2.08833 14.03436 7.10943 0.001238 0.003623 -0.000560 2.08833 2.02124 7.10943 0.001238 -0.003623 -0.000560 7.32307 10.12235 7.51171 0.009081 -0.005285 -0.009012 7.32307 5.93325 7.51171 0.009081 0.005285 -0.009012 0.80683 10.99513 4.00893 0.024934 -0.017407 0.026293 0.80683 5.06047 4.00893 0.024934 0.017407 0.026293 2.98082 11.99388 9.15581 -0.006103 0.001967 -0.002882 2.98082 4.06172 9.15581 -0.006103 -0.001967 -0.002882 7.75018 12.06974 9.43574 -0.007560 -0.006911 0.002810 7.75018 3.98586 9.43574 -0.007560 0.006911 0.002810 0.24610 13.24523 9.21241 -0.001157 0.005871 -0.006798 0.24610 2.81037 9.21241 -0.001157 -0.005871 -0.006798 7.77328 14.50761 9.38037 0.002035 0.008033 -0.007963 7.77328 1.54799 9.38037 0.002035 -0.008033 -0.007963 2.85586 9.56805 9.14876 -0.002412 -0.002318 -0.007585 2.85586 6.48755 9.14876 -0.002412 0.002318 -0.007585 5.00670 10.70777 9.42456 0.010523 -0.007038 -0.003041 5.00670 5.34783 9.42456 0.010523 0.007038 -0.003041 8.64361 13.32932 11.33882 -0.005702 -0.000070 0.007205 8.64361 2.72628 11.33882 -0.005702 0.000070 0.007205 3.36374 10.74443 11.23546 0.002446 -0.002547 -0.020483 3.36374 5.31117 11.23546 0.002446 0.002547 -0.020483 5.35737 8.02780 8.68281 0.011091 0.000000 -0.011802 6.51246 0.00000 7.33198 -0.007570 0.000000 -0.001805 0.74161 0.00000 8.82265 0.008893 0.000000 0.019641 0.58610 2.95862 2.00731 0.010164 -0.011161 0.002302 0.58610 13.09698 2.00731 0.010164 0.011161 0.002302 5.28584 13.62485 8.71516 0.000809 -0.012147 -0.011272 5.28584 2.43075 8.71516 0.000809 0.012147 -0.011272 0.43025 10.39363 8.63470 -0.005524 -0.000327 -0.000595 0.43025 5.66197 8.63470 -0.005524 0.000327 -0.000595 7.28333 3.11879 2.07303 -0.004200 -0.000140 -0.001743 7.28333 12.93681 2.07303 -0.004200 0.000140 -0.001743 5.33340 0.00000 4.82075 -0.005712 0.000000 0.005787 0.91626 0.00000 11.40751 -0.044077 0.000000 -0.005282 1.24526 8.02780 6.18845 0.002294 0.000000 -0.006080 0.65166 8.02780 7.63765 0.000742 0.000000 0.014411 6.95750 10.44762 2.64557 0.025100 0.004693 0.014076 6.95750 5.60798 2.64557 0.025100 -0.004693 0.014076 7.76889 9.76904 3.88367 0.005842 0.010835 -0.012483 7.76889 6.28656 3.88367 0.005842 -0.010835 -0.012483 2.38948 13.84519 6.19868 0.000942 -0.003259 -0.000048 2.38948 2.21041 6.19868 0.000942 0.003259 -0.000048 1.19848 14.45647 7.01008 0.002895 -0.003949 0.002270 1.19848 1.59913 7.01008 0.002895 0.003949 0.002270 8.27850 10.24021 7.72306 0.001607 0.008865 0.005190 8.27850 5.81539 7.72306 0.001607 -0.008865 0.005190 7.27180 9.68292 6.64223 0.007108 0.006646 0.008714 7.27180 6.37268 6.64223 0.007108 -0.006646 0.008714 0.80403 10.02204 3.85448 -0.004453 0.009348 -0.003828 0.80403 6.03356 3.85448 -0.004453 -0.009348 -0.003828 1.32125 11.14801 4.87018 -0.012987 0.009087 -0.017104 1.32125 4.90759 4.87018 -0.012987 -0.009087 -0.017104 5.47618 8.02780 9.64681 0.006299 0.000000 -0.009587 6.24176 8.02780 8.28655 -0.011394 0.000000 0.004525 6.16230 0.00000 6.41629 0.007389 0.000000 -0.007489 0.88254 0.00000 9.82217 -0.012466 0.000000 -0.013175 5.73647 0.00000 7.91657 0.004671 0.000000 0.010974 1.62152 0.00000 8.41877 0.004329 0.000000 0.001072 1.34449 2.59911 2.57730 -0.009630 0.005183 -0.007270 1.34449 13.45649 2.57730 -0.009630 -0.005183 -0.007270 0.31376 2.14669 1.49595 -0.000185 0.003382 0.000225 0.31376 13.90891 1.49595 -0.000185 -0.003382 0.000225 4.49941 13.41069 9.26145 -0.001626 -0.003460 0.003639 4.49941 2.64491 9.26145 -0.001626 0.003460 0.003639 6.00332 14.05940 9.24732 -0.001471 -0.000649 0.003467 6.00332 1.99620 9.24732 -0.001471 0.000649 0.003467 9.51800 10.70733 9.41029 0.000254 -0.001604 -0.001682 9.51800 5.34827 9.41029 0.000254 0.001604 -0.001682 1.27012 9.92698 8.97047 0.003388 0.002032 0.003446 1.27012 6.12862 8.97047 0.003388 -0.002032 0.003446 7.10997 2.17196 1.84254 -0.004043 0.005533 0.002730 7.10997 13.88364 1.84254 -0.004043 -0.005533 0.002730 6.72436 3.71418 1.51678 0.000723 -0.007234 0.002730 6.72436 12.34142 1.51678 0.000723 0.007234 0.002730 5.68631 0.00000 3.88563 -0.001983 0.000000 0.001064 0.06160 0.00000 11.87106 0.008426 0.000000 -0.018413 4.35957 0.00000 4.73333 0.001794 0.000000 0.000205 1.61570 0.00000 12.07648 0.001297 0.000000 0.016758 ----------------------------------------------------------------------------------- total drift: -0.009470 -0.000000 0.007533 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4800148859 eV energy without entropy= -680.4800148859 energy(sigma->0) = -680.48001489 d Force = 0.3471333E-03[ 0.273E-03, 0.421E-03] d Energy = 0.3694806E-03-0.223E-04 d Force =-0.1325482E+01[-0.132E+01,-0.133E+01] d Ewald =-0.1325483E+01 0.525E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000369 1 .order -0.000347 -0.000421 -0.000273 (g-gl).g = 0.246E-02 g.g = 0.248E-02 gl.gl = 0.212E-02 g(Force) = 0.248E-02 g(Stress)= 0.000E+00 ortho =-0.217E-03 gamma = 1.15670 trial = 0.18891 opt step = 0.53751 (harmonic = 0.53751) maximal distance =0.00385593 next E = -680.480245 (d E = -0.00060) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.6286085E-04 (-0.2532508E-01) number of electron 559.9999999 magnetization augmentation part 34.9615441 magnetization free energy = -0.670952923862E+03 energy without entropy= -0.670952923862E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4661263E-03 (-0.5534023E-03) number of electron 559.9999999 magnetization augmentation part 34.9613561 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0130 1.0130 free energy = -0.670953389988E+03 energy without entropy= -0.670953389988E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2629034E-04 (-0.1644259E-04) number of electron 559.9999999 magnetization augmentation part 34.9613063 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4678 1.0301 1.9055 free energy = -0.670953363698E+03 energy without entropy= -0.670953363698E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2027111E-05 (-0.1019878E-04) number of electron 559.9999999 magnetization augmentation part 34.9613930 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3343 2.2094 0.8968 0.8968 free energy = -0.670953361671E+03 energy without entropy= -0.670953361671E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.7398630E-06 (-0.1659510E-05) number of electron 559.9999999 magnetization augmentation part 34.9613930 magnetization free energy = -0.670953362411E+03 energy without entropy= -0.670953362411E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1062 2 -39.8160 3 -39.5761 4 -39.5761 5 -39.9161 6 -40.5812 7 -40.4958 8 -40.4958 9 -44.2044 10 -44.2044 11 -42.4025 12 -42.4025 13 -42.3415 14 -42.3751 15 -42.3183 16 -42.3183 17 -99.0779 18 -99.0779 19 -98.7293 20 -98.7293 21 -97.1037 22 -97.1037 23 -97.2232 24 -97.2232 25 -98.1645 26 -98.3639 27 -98.1826 28 -98.1826 29 -98.0948 30 -97.5074 31 -98.1331 32 -98.1331 33 -78.2699 34 -78.2699 35 -78.5344 36 -78.5344 37 -78.5179 38 -78.5179 39 -78.6876 40 -78.6876 41 -78.2740 42 -78.2740 43 -78.4107 44 -78.4107 45 -78.9712 46 -78.9712 47 -78.2588 48 -78.2588 49 -79.3991 50 -80.2930 51 -80.2930 52 -78.9166 53 -78.9166 54 -79.0047 55 -79.0047 56 -79.9838 57 -79.9838 58 -77.0336 59 -77.0336 60 -76.8819 61 -76.8819 62 -76.8350 63 -76.8350 64 -76.9909 65 -76.9909 66 -77.2057 67 -77.2057 68 -76.9394 69 -76.9394 70 -76.1805 71 -76.1805 72 -76.2958 73 -76.2958 74 -78.5352 75 -78.6431 76 -77.9817 77 -80.2122 78 -80.2122 79 -78.1359 80 -78.1359 81 -78.5399 82 -78.5399 83 -80.3658 84 -80.3658 85 -79.5687 86 -77.9159 87 -43.4564 88 -43.2325 89 -43.3018 90 -43.3018 91 -43.5217 92 -43.5217 93 -42.7791 94 -42.7791 95 -42.4237 96 -42.4237 97 -42.4052 98 -42.4052 99 -42.8886 100 -42.8886 101 -43.6364 102 -43.6364 103 -42.6304 104 -42.6304 105 -42.3578 106 -42.4853 107 -42.3553 108 -40.8516 109 -42.5805 110 -42.2798 111 -43.2179 112 -43.2179 113 -43.4028 114 -43.4028 115 -41.7196 116 -41.7196 117 -41.4397 118 -41.4397 119 -42.1680 120 -42.1680 121 -41.3502 122 -41.3502 123 -43.6912 124 -43.6912 125 -43.7874 126 -43.7874 127 -42.9006 128 -41.6942 129 -43.4444 130 -41.9986 E-fermi : -2.6561 XC(G=0): -3.8677 alpha+bet : -3.0568 Fermi energy: -2.6560838746 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8064 2.00000 2 -33.2962 2.00000 3 -33.2179 2.00000 4 -33.2179 2.00000 5 -32.6321 2.00000 6 -32.5425 2.00000 7 -32.3190 2.00000 8 -32.3185 2.00000 9 -27.5065 2.00000 10 -27.4994 2.00000 11 -27.0942 2.00000 12 -27.0861 2.00000 13 -25.5833 2.00000 14 -25.5770 2.00000 15 -25.4534 2.00000 16 -25.4477 2.00000 17 -24.9967 2.00000 18 -24.9949 2.00000 19 -24.7848 2.00000 20 -24.7817 2.00000 21 -24.7555 2.00000 22 -24.7536 2.00000 23 -24.5000 2.00000 24 -24.4983 2.00000 25 -24.2429 2.00000 26 -24.1179 2.00000 27 -23.7412 2.00000 28 -23.7109 2.00000 29 -23.6836 2.00000 30 -23.6677 2.00000 31 -23.4023 2.00000 32 -23.3460 2.00000 33 -23.3376 2.00000 34 -23.3090 2.00000 35 -23.3081 2.00000 36 -23.2598 2.00000 37 -23.1936 2.00000 38 -23.1771 2.00000 39 -23.1005 2.00000 40 -23.0934 2.00000 41 -23.0126 2.00000 42 -22.9531 2.00000 43 -22.8967 2.00000 44 -22.8797 2.00000 45 -22.8353 2.00000 46 -22.7645 2.00000 47 -22.7600 2.00000 48 -22.7428 2.00000 49 -22.7359 2.00000 50 -22.3899 2.00000 51 -21.5071 2.00000 52 -21.4975 2.00000 53 -21.4240 2.00000 54 -21.4208 2.00000 55 -21.3780 2.00000 56 -21.3561 2.00000 57 -21.3296 2.00000 58 -21.3123 2.00000 59 -21.2691 2.00000 60 -21.2591 2.00000 61 -21.2376 2.00000 62 -21.2224 2.00000 63 -17.9931 2.00000 64 -17.8841 2.00000 65 -17.8154 2.00000 66 -17.7853 2.00000 67 -17.7701 2.00000 68 -17.6691 2.00000 69 -17.6547 2.00000 70 -17.3232 2.00000 71 -17.2470 2.00000 72 -17.1754 2.00000 73 -17.1524 2.00000 74 -16.8241 2.00000 75 -16.7788 2.00000 76 -16.7609 2.00000 77 -16.7347 2.00000 78 -16.7196 2.00000 79 -16.7104 2.00000 80 -16.6474 2.00000 81 -16.6458 2.00000 82 -16.5364 2.00000 83 -16.1590 2.00000 84 -16.1481 2.00000 85 -16.0759 2.00000 86 -16.0601 2.00000 87 -16.0422 2.00000 88 -16.0239 2.00000 89 -15.8808 2.00000 90 -15.8637 2.00000 91 -15.8421 2.00000 92 -15.8340 2.00000 93 -15.8232 2.00000 94 -15.8180 2.00000 95 -13.4748 2.00000 96 -13.3190 2.00000 97 -13.1990 2.00000 98 -13.1182 2.00000 99 -12.9951 2.00000 100 -12.8188 2.00000 101 -12.6444 2.00000 102 -12.5478 2.00000 103 -12.4056 2.00000 104 -12.3556 2.00000 105 -12.2302 2.00000 106 -12.2145 2.00000 107 -12.1883 2.00000 108 -12.0320 2.00000 109 -11.8382 2.00000 110 -11.8325 2.00000 111 -11.7359 2.00000 112 -11.6714 2.00000 113 -11.6618 2.00000 114 -11.5972 2.00000 115 -11.5382 2.00000 116 -11.3444 2.00000 117 -11.3131 2.00000 118 -11.1632 2.00000 119 -11.0886 2.00000 120 -11.0223 2.00000 121 -10.9621 2.00000 122 -10.9527 2.00000 123 -10.8896 2.00000 124 -10.8451 2.00000 125 -10.7585 2.00000 126 -10.7491 2.00000 127 -10.6977 2.00000 128 -10.6557 2.00000 129 -10.5887 2.00000 130 -10.5821 2.00000 131 -10.4941 2.00000 132 -10.4045 2.00000 133 -10.3871 2.00000 134 -10.2047 2.00000 135 -10.1619 2.00000 136 -10.0934 2.00000 137 -10.0781 2.00000 138 -10.0470 2.00000 139 -9.9557 2.00000 140 -9.9226 2.00000 141 -9.6910 2.00000 142 -9.6541 2.00000 143 -9.5463 2.00000 144 -9.4194 2.00000 145 -9.3717 2.00000 146 -9.3701 2.00000 147 -9.3474 2.00000 148 -9.2764 2.00000 149 -9.2468 2.00000 150 -8.9834 2.00000 151 -8.9691 2.00000 152 -8.9090 2.00000 153 -8.8939 2.00000 154 -8.7085 2.00000 155 -8.4004 2.00000 156 -8.3624 2.00000 157 -8.3427 2.00000 158 -8.3172 2.00000 159 -8.2167 2.00000 160 -8.1626 2.00000 161 -8.0505 2.00000 162 -8.0055 2.00000 163 -7.9637 2.00000 164 -7.8993 2.00000 165 -7.8926 2.00000 166 -7.8353 2.00000 167 -7.8025 2.00000 168 -7.7679 2.00000 169 -7.7372 2.00000 170 -7.6640 2.00000 171 -7.6613 2.00000 172 -7.5783 2.00000 173 -7.5037 2.00000 174 -7.4519 2.00000 175 -7.4440 2.00000 176 -7.3295 2.00000 177 -7.3229 2.00000 178 -7.2812 2.00000 179 -7.2790 2.00000 180 -7.2400 2.00000 181 -7.2235 2.00000 182 -7.1953 2.00000 183 -7.1746 2.00000 184 -7.1040 2.00000 185 -7.0622 2.00000 186 -7.0607 2.00000 187 -6.9988 2.00000 188 -6.9776 2.00000 189 -6.9256 2.00000 190 -6.9022 2.00000 191 -6.8944 2.00000 192 -6.8310 2.00000 193 -6.7549 2.00000 194 -6.7007 2.00000 195 -6.6945 2.00000 196 -6.6422 2.00000 197 -6.6072 2.00000 198 -6.5339 2.00000 199 -6.4502 2.00000 200 -6.4359 2.00000 201 -6.4151 2.00000 202 -6.3368 2.00000 203 -6.2388 2.00000 204 -6.2186 2.00000 205 -6.1947 2.00000 206 -6.1246 2.00000 207 -6.1116 2.00000 208 -6.0831 2.00000 209 -6.0768 2.00000 210 -6.0604 2.00000 211 -6.0480 2.00000 212 -6.0277 2.00000 213 -6.0156 2.00000 214 -6.0045 2.00000 215 -6.0043 2.00000 216 -5.9783 2.00000 217 -5.9519 2.00000 218 -5.9312 2.00000 219 -5.9120 2.00000 220 -5.8816 2.00000 221 -5.8761 2.00000 222 -5.8758 2.00000 223 -5.8178 2.00000 224 -5.8121 2.00000 225 -5.7824 2.00000 226 -5.7747 2.00000 227 -5.7622 2.00000 228 -5.7277 2.00000 229 -5.6973 2.00000 230 -5.6836 2.00000 231 -5.6554 2.00000 232 -5.6374 2.00000 233 -5.6222 2.00000 234 -5.5386 2.00000 235 -5.5184 2.00000 236 -5.4672 2.00000 237 -5.4138 2.00000 238 -5.3157 2.00000 239 -5.2888 2.00000 240 -5.2563 2.00000 241 -5.2151 2.00000 242 -5.1881 2.00000 243 -5.1566 2.00000 244 -5.1491 2.00000 245 -5.1369 2.00000 246 -5.1004 2.00000 247 -5.0906 2.00000 248 -5.0818 2.00000 249 -5.0623 2.00000 250 -5.0404 2.00000 251 -5.0185 2.00000 252 -5.0149 2.00000 253 -4.9978 2.00000 254 -4.9887 2.00000 255 -4.9645 2.00000 256 -4.9255 2.00000 257 -4.8753 2.00000 258 -4.8254 2.00000 259 -4.8079 2.00000 260 -4.7854 2.00000 261 -4.7854 2.00000 262 -4.7407 2.00000 263 -4.7279 2.00000 264 -4.7007 2.00000 265 -4.6787 2.00000 266 -4.5738 2.00000 267 -4.4612 2.00000 268 -4.3219 2.00000 269 -3.9096 2.00000 270 -3.7382 2.00000 271 -3.6073 2.00000 272 -3.4682 2.00000 273 -3.1542 2.00000 274 -3.0997 2.00000 275 -3.0956 2.00000 276 -3.0680 2.00000 277 -3.0233 2.00000 278 -2.9422 2.00000 279 -2.9189 2.00000 280 -2.8997 2.00000 281 -0.5633 0.00000 282 0.2187 0.00000 283 0.2557 0.00000 284 0.6958 0.00000 285 1.1238 0.00000 286 1.1783 0.00000 287 1.1987 0.00000 288 1.3628 0.00000 289 1.4594 0.00000 290 1.5508 0.00000 291 1.7293 0.00000 292 1.7613 0.00000 293 1.8130 0.00000 294 1.8556 0.00000 295 1.9801 0.00000 296 2.0493 0.00000 297 2.0895 0.00000 298 2.1799 0.00000 299 2.2377 0.00000 300 2.2572 0.00000 301 2.3530 0.00000 302 2.3852 0.00000 303 2.4366 0.00000 304 2.4795 0.00000 305 2.5839 0.00000 306 2.6381 0.00000 307 2.7015 0.00000 308 2.7810 0.00000 309 2.7964 0.00000 310 2.8041 0.00000 311 2.8536 0.00000 312 2.8797 0.00000 313 2.9115 0.00000 314 2.9640 0.00000 315 3.0569 0.00000 316 3.0636 0.00000 317 3.1401 0.00000 318 3.1700 0.00000 319 3.1882 0.00000 320 3.1998 0.00000 321 3.2908 0.00000 322 3.2931 0.00000 323 3.3397 0.00000 324 3.3834 0.00000 325 3.4233 0.00000 326 3.4298 0.00000 327 3.5046 0.00000 328 3.5123 0.00000 329 3.5516 0.00000 330 3.5565 0.00000 331 3.6204 0.00000 332 3.6724 0.00000 333 3.6736 0.00000 334 3.7247 0.00000 335 3.7307 0.00000 336 3.7629 0.00000 337 3.7966 0.00000 338 3.8339 0.00000 339 3.8821 0.00000 340 3.8933 0.00000 341 3.9417 0.00000 342 3.9431 0.00000 343 3.9904 0.00000 344 4.0178 0.00000 345 4.0313 0.00000 346 4.0522 0.00000 347 4.0541 0.00000 348 4.0888 0.00000 349 4.1281 0.00000 350 4.1437 0.00000 351 4.1766 0.00000 352 4.1857 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8064 2.00000 2 -33.2962 2.00000 3 -33.2179 2.00000 4 -33.2179 2.00000 5 -32.6321 2.00000 6 -32.5425 2.00000 7 -32.3190 2.00000 8 -32.3185 2.00000 9 -27.5064 2.00000 10 -27.4993 2.00000 11 -27.0943 2.00000 12 -27.0862 2.00000 13 -25.5826 2.00000 14 -25.5764 2.00000 15 -25.4540 2.00000 16 -25.4484 2.00000 17 -24.9968 2.00000 18 -24.9949 2.00000 19 -24.7848 2.00000 20 -24.7817 2.00000 21 -24.7556 2.00000 22 -24.7537 2.00000 23 -24.4996 2.00000 24 -24.4979 2.00000 25 -24.2429 2.00000 26 -24.1180 2.00000 27 -23.7406 2.00000 28 -23.7103 2.00000 29 -23.6859 2.00000 30 -23.6696 2.00000 31 -23.4017 2.00000 32 -23.3451 2.00000 33 -23.3350 2.00000 34 -23.3099 2.00000 35 -23.3072 2.00000 36 -23.2594 2.00000 37 -23.1937 2.00000 38 -23.1773 2.00000 39 -23.0982 2.00000 40 -23.0922 2.00000 41 -23.0126 2.00000 42 -22.9543 2.00000 43 -22.8991 2.00000 44 -22.8812 2.00000 45 -22.8351 2.00000 46 -22.7640 2.00000 47 -22.7592 2.00000 48 -22.7438 2.00000 49 -22.7368 2.00000 50 -22.3899 2.00000 51 -21.5045 2.00000 52 -21.4951 2.00000 53 -21.4151 2.00000 54 -21.4143 2.00000 55 -21.3775 2.00000 56 -21.3530 2.00000 57 -21.3401 2.00000 58 -21.3225 2.00000 59 -21.2710 2.00000 60 -21.2611 2.00000 61 -21.2373 2.00000 62 -21.2223 2.00000 63 -17.9964 2.00000 64 -17.8842 2.00000 65 -17.8157 2.00000 66 -17.7791 2.00000 67 -17.7704 2.00000 68 -17.6791 2.00000 69 -17.6614 2.00000 70 -17.3228 2.00000 71 -17.2467 2.00000 72 -17.1513 2.00000 73 -17.1438 2.00000 74 -16.8240 2.00000 75 -16.7785 2.00000 76 -16.7608 2.00000 77 -16.7341 2.00000 78 -16.7198 2.00000 79 -16.7121 2.00000 80 -16.6463 2.00000 81 -16.6451 2.00000 82 -16.5568 2.00000 83 -16.1581 2.00000 84 -16.1487 2.00000 85 -16.0762 2.00000 86 -16.0616 2.00000 87 -16.0428 2.00000 88 -16.0238 2.00000 89 -15.8801 2.00000 90 -15.8640 2.00000 91 -15.8420 2.00000 92 -15.8321 2.00000 93 -15.8240 2.00000 94 -15.8181 2.00000 95 -13.4251 2.00000 96 -13.2685 2.00000 97 -13.1892 2.00000 98 -13.1220 2.00000 99 -13.0565 2.00000 100 -12.9024 2.00000 101 -12.6409 2.00000 102 -12.5473 2.00000 103 -12.4024 2.00000 104 -12.3534 2.00000 105 -12.2318 2.00000 106 -12.2141 2.00000 107 -12.1889 2.00000 108 -12.0297 2.00000 109 -11.8701 2.00000 110 -11.8602 2.00000 111 -11.7522 2.00000 112 -11.6584 2.00000 113 -11.6259 2.00000 114 -11.5263 2.00000 115 -11.5223 2.00000 116 -11.3360 2.00000 117 -11.3200 2.00000 118 -11.1906 2.00000 119 -11.0992 2.00000 120 -11.0620 2.00000 121 -10.9322 2.00000 122 -10.9030 2.00000 123 -10.8985 2.00000 124 -10.8454 2.00000 125 -10.7948 2.00000 126 -10.7925 2.00000 127 -10.7381 2.00000 128 -10.6555 2.00000 129 -10.5771 2.00000 130 -10.5677 2.00000 131 -10.4382 2.00000 132 -10.4082 2.00000 133 -10.3716 2.00000 134 -10.1680 2.00000 135 -10.1568 2.00000 136 -10.0889 2.00000 137 -10.0842 2.00000 138 -10.0495 2.00000 139 -9.9687 2.00000 140 -9.9179 2.00000 141 -9.7107 2.00000 142 -9.6772 2.00000 143 -9.5563 2.00000 144 -9.4223 2.00000 145 -9.4082 2.00000 146 -9.3522 2.00000 147 -9.3198 2.00000 148 -9.2745 2.00000 149 -9.1349 2.00000 150 -9.0381 2.00000 151 -8.9797 2.00000 152 -8.9449 2.00000 153 -8.8872 2.00000 154 -8.6842 2.00000 155 -8.4469 2.00000 156 -8.4024 2.00000 157 -8.3712 2.00000 158 -8.2989 2.00000 159 -8.2110 2.00000 160 -8.1593 2.00000 161 -7.9892 2.00000 162 -7.9844 2.00000 163 -7.9594 2.00000 164 -7.9539 2.00000 165 -7.9156 2.00000 166 -7.8366 2.00000 167 -7.7687 2.00000 168 -7.7607 2.00000 169 -7.7276 2.00000 170 -7.6435 2.00000 171 -7.6370 2.00000 172 -7.5659 2.00000 173 -7.4939 2.00000 174 -7.4835 2.00000 175 -7.4714 2.00000 176 -7.4067 2.00000 177 -7.3884 2.00000 178 -7.2795 2.00000 179 -7.2300 2.00000 180 -7.2119 2.00000 181 -7.1707 2.00000 182 -7.1535 2.00000 183 -7.1179 2.00000 184 -7.0779 2.00000 185 -7.0535 2.00000 186 -7.0437 2.00000 187 -7.0204 2.00000 188 -6.9360 2.00000 189 -6.9329 2.00000 190 -6.8843 2.00000 191 -6.8829 2.00000 192 -6.8149 2.00000 193 -6.8148 2.00000 194 -6.7150 2.00000 195 -6.7135 2.00000 196 -6.6891 2.00000 197 -6.6606 2.00000 198 -6.5305 2.00000 199 -6.4468 2.00000 200 -6.4068 2.00000 201 -6.3530 2.00000 202 -6.3067 2.00000 203 -6.2745 2.00000 204 -6.2183 2.00000 205 -6.1875 2.00000 206 -6.1462 2.00000 207 -6.1064 2.00000 208 -6.0822 2.00000 209 -6.0529 2.00000 210 -6.0455 2.00000 211 -6.0297 2.00000 212 -6.0236 2.00000 213 -6.0172 2.00000 214 -6.0032 2.00000 215 -5.9888 2.00000 216 -5.9852 2.00000 217 -5.9701 2.00000 218 -5.9609 2.00000 219 -5.9264 2.00000 220 -5.9081 2.00000 221 -5.8645 2.00000 222 -5.8623 2.00000 223 -5.8470 2.00000 224 -5.8118 2.00000 225 -5.7891 2.00000 226 -5.7735 2.00000 227 -5.7656 2.00000 228 -5.7549 2.00000 229 -5.7113 2.00000 230 -5.6857 2.00000 231 -5.6785 2.00000 232 -5.6221 2.00000 233 -5.6086 2.00000 234 -5.5003 2.00000 235 -5.4896 2.00000 236 -5.4630 2.00000 237 -5.4006 2.00000 238 -5.3381 2.00000 239 -5.2792 2.00000 240 -5.2713 2.00000 241 -5.1973 2.00000 242 -5.1911 2.00000 243 -5.1717 2.00000 244 -5.1547 2.00000 245 -5.1540 2.00000 246 -5.1160 2.00000 247 -5.1157 2.00000 248 -5.1002 2.00000 249 -5.0806 2.00000 250 -5.0488 2.00000 251 -5.0470 2.00000 252 -5.0150 2.00000 253 -5.0128 2.00000 254 -4.9602 2.00000 255 -4.9204 2.00000 256 -4.9150 2.00000 257 -4.8813 2.00000 258 -4.8747 2.00000 259 -4.8211 2.00000 260 -4.7981 2.00000 261 -4.7743 2.00000 262 -4.7472 2.00000 263 -4.7297 2.00000 264 -4.7032 2.00000 265 -4.6871 2.00000 266 -4.5708 2.00000 267 -4.4598 2.00000 268 -4.3244 2.00000 269 -3.8616 2.00000 270 -3.6976 2.00000 271 -3.6480 2.00000 272 -3.5090 2.00000 273 -3.1566 2.00000 274 -3.0988 2.00000 275 -3.0963 2.00000 276 -3.0729 2.00000 277 -3.0054 2.00000 278 -2.9333 2.00000 279 -2.9313 2.00000 280 -2.9101 2.00000 281 -0.0730 0.00000 282 -0.0393 0.00000 283 0.5444 0.00000 284 0.7166 0.00000 285 0.7487 0.00000 286 0.9015 0.00000 287 0.9244 0.00000 288 1.2294 0.00000 289 1.6128 0.00000 290 1.7080 0.00000 291 1.7236 0.00000 292 1.7758 0.00000 293 1.8671 0.00000 294 1.8921 0.00000 295 1.9774 0.00000 296 2.0851 0.00000 297 2.1206 0.00000 298 2.1457 0.00000 299 2.2284 0.00000 300 2.3500 0.00000 301 2.3756 0.00000 302 2.4223 0.00000 303 2.5141 0.00000 304 2.5598 0.00000 305 2.5886 0.00000 306 2.6386 0.00000 307 2.6920 0.00000 308 2.6946 0.00000 309 2.7759 0.00000 310 2.7990 0.00000 311 2.8314 0.00000 312 2.8974 0.00000 313 2.9225 0.00000 314 3.0056 0.00000 315 3.0276 0.00000 316 3.0943 0.00000 317 3.1727 0.00000 318 3.1740 0.00000 319 3.2203 0.00000 320 3.2317 0.00000 321 3.2396 0.00000 322 3.2637 0.00000 323 3.2784 0.00000 324 3.3633 0.00000 325 3.3988 0.00000 326 3.4243 0.00000 327 3.4594 0.00000 328 3.4812 0.00000 329 3.5351 0.00000 330 3.5938 0.00000 331 3.6095 0.00000 332 3.6516 0.00000 333 3.6672 0.00000 334 3.7353 0.00000 335 3.7606 0.00000 336 3.7613 0.00000 337 3.7790 0.00000 338 3.8056 0.00000 339 3.8067 0.00000 340 3.8199 0.00000 341 3.8735 0.00000 342 3.9102 0.00000 343 3.9117 0.00000 344 3.9394 0.00000 345 3.9745 0.00000 346 4.0516 0.00000 347 4.0602 0.00000 348 4.0967 0.00000 349 4.1165 0.00000 350 4.1241 0.00000 351 4.1653 0.00000 352 4.1727 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.522 -1.096 -0.000 0.001 -0.001 -0.000 0.001 -0.001 -1.096 -1.334 -0.000 0.003 -0.001 -0.000 0.003 -0.001 -0.000 -0.000 -18.264 -0.000 -0.000 -17.964 -0.000 -0.000 0.001 0.003 -0.000 -18.269 0.007 -0.000 -17.970 0.007 -0.001 -0.001 -0.000 0.007 -18.261 -0.000 0.007 -17.962 -0.000 -0.000 -17.964 -0.000 -0.000 -17.663 -0.000 -0.000 0.001 0.003 -0.000 -17.970 0.007 -0.000 -17.668 0.007 -0.001 -0.001 -0.000 0.007 -17.962 -0.000 0.007 -17.660 -0.000 -0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.000 -0.000 0.002 -0.000 0.000 0.002 -0.000 0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.006 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.048 -0.020 0.000 -0.048 0.021 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.195 0.000 -0.223 0.086 0.000 0.190 -0.072 0.000 0.000 -0.009 0.008 0.001 0.000 0.000 3.139 0.000 0.000 -1.127 0.000 0.000 0.056 -0.039 0.000 0.000 0.000 0.048 -0.223 0.000 2.596 0.367 0.000 -0.650 -0.295 0.000 0.000 -0.037 0.005 0.008 -0.020 0.086 0.000 0.367 3.170 0.000 -0.295 -1.137 0.000 0.000 -0.015 -0.026 -0.026 0.000 0.000 -1.127 0.000 0.000 1.126 0.000 0.000 -0.048 0.032 0.000 0.000 0.000 -0.048 0.190 0.000 -0.650 -0.295 0.000 0.712 0.225 0.000 0.000 0.029 -0.003 -0.007 0.021 -0.072 0.000 -0.295 -1.137 0.000 0.225 1.115 0.000 0.000 0.012 0.020 0.025 0.000 0.000 0.056 0.000 0.000 -0.048 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.039 0.000 0.000 0.032 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.009 0.000 -0.037 -0.015 0.000 0.029 0.012 0.000 0.000 0.005 -0.001 -0.001 -0.004 0.008 0.000 0.005 -0.026 0.000 -0.003 0.020 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.008 -0.026 0.000 -0.007 0.025 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130476 Edisp (eV): -9.52687 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127413.67331126714.23770************ 0.00000 0.00000 712.67069 Hartree136420.92533136409.98658************ -0.00000 -0.00000 440.93113 E(xc) -2505.58407 -2509.42642 -2506.58598 -0.00000 0.00000 2.14917 Local ************************254706.93697 0.00000 0.00000 -1103.63623 n-local -683.07386 -691.94636 -680.60629 -0.00000 -0.00000 -2.77018 augment 154.44175 170.03320 155.98934 -0.00000 -0.00000 -2.65283 Kinetic 10155.61722 10374.42542 10178.70261 0.00000 -0.00000 -47.18247 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.69863 -11.20559 -8.36036 -0.00000 -0.00000 0.41428 ------------------------------------------------------------------------------------- Total -5.50201 -5.93926 -3.47938 0.00000 0.00000 -0.07643 in kB -2.28724 -2.46901 -1.44641 0.00000 0.00000 -0.03177 external pressure = -2.07 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.601E+02 0.106E-10 0.134E+04 0.596E+02 0.214E-13 -.133E+04 0.568E+00 0.000E+00 -.136E+01 0.111E-02 -.144E-11 -.526E-02 -.507E+02 -.283E-11 0.874E+03 0.502E+02 0.276E-13 -.871E+03 0.527E+00 0.000E+00 -.317E+01 0.875E-03 -.147E-11 -.616E-02 0.863E+02 -.658E+02 0.667E+03 -.865E+02 0.654E+02 -.665E+03 0.116E+00 0.419E+00 -.241E+01 -.478E-04 -.825E-03 -.287E-03 0.863E+02 0.658E+02 0.667E+03 -.865E+02 -.654E+02 -.665E+03 0.116E+00 -.419E+00 -.241E+01 -.478E-04 0.825E-03 -.287E-03 -.827E+02 -.843E-12 0.774E+03 0.824E+02 0.355E-14 -.773E+03 0.335E+00 0.000E+00 -.611E+00 0.124E-02 0.386E-11 -.324E-02 -.603E+02 -.118E-11 0.135E+04 0.590E+02 -.195E-13 -.134E+04 0.129E+01 0.000E+00 -.255E+01 -.896E-03 0.308E-12 -.186E-02 -.575E+01 -.442E+02 0.135E+04 0.689E+01 0.446E+02 -.135E+04 -.105E+01 -.436E+00 -.306E+01 -.216E-03 0.702E-03 -.279E-02 -.575E+01 0.442E+02 0.135E+04 0.689E+01 -.446E+02 -.135E+04 -.105E+01 0.436E+00 -.306E+01 -.216E-03 -.702E-03 -.279E-02 -.468E+01 0.211E+02 0.230E+03 0.439E+01 -.205E+02 -.229E+03 0.286E+00 -.623E+00 -.107E+01 0.261E-03 -.350E-03 -.919E-03 -.468E+01 -.211E+02 0.230E+03 0.439E+01 0.205E+02 -.229E+03 0.286E+00 0.623E+00 -.107E+01 0.261E-03 0.350E-03 -.919E-03 -.140E+02 0.640E+01 -.130E+03 0.140E+02 -.579E+01 0.132E+03 0.895E-01 -.610E+00 -.190E+01 -.241E-03 0.256E-03 0.219E-03 -.140E+02 -.640E+01 -.130E+03 0.140E+02 0.579E+01 0.132E+03 0.895E-01 0.610E+00 -.190E+01 -.241E-03 -.256E-03 0.219E-03 0.113E+02 -.118E-12 -.152E+03 -.116E+02 -.411E-14 0.153E+03 0.300E+00 0.000E+00 -.153E+01 0.293E-03 0.666E-12 0.697E-03 0.537E+01 -.361E-12 -.136E+03 -.501E+01 -.859E-14 0.137E+03 -.367E+00 0.000E+00 -.122E+01 0.258E-03 0.235E-13 0.919E-03 -.691E+00 0.197E+02 -.151E+03 0.426E+00 -.196E+02 0.153E+03 0.258E+00 -.138E+00 -.188E+01 0.134E-03 0.273E-03 0.976E-03 -.691E+00 -.197E+02 -.151E+03 0.426E+00 0.196E+02 0.153E+03 0.258E+00 0.138E+00 -.188E+01 0.134E-03 -.273E-03 0.976E-03 0.610E+01 0.274E+02 0.778E+02 -.633E+01 -.294E+02 -.738E+02 0.218E+00 0.203E+01 -.409E+01 0.858E-03 -.190E-02 0.115E-02 0.610E+01 -.274E+02 0.778E+02 -.633E+01 0.294E+02 -.738E+02 0.218E+00 -.203E+01 -.409E+01 0.858E-03 0.190E-02 0.115E-02 -.252E+01 0.132E+02 0.109E+03 0.387E+01 -.139E+02 -.108E+03 -.133E+01 0.678E+00 -.517E+00 -.141E-02 0.980E-03 -.205E-02 -.252E+01 -.132E+02 0.109E+03 0.387E+01 0.139E+02 -.108E+03 -.133E+01 -.678E+00 -.517E+00 -.141E-02 -.980E-03 -.205E-02 0.223E+02 0.433E+02 -.858E+03 -.207E+02 -.439E+02 0.865E+03 -.164E+01 0.514E+00 -.689E+01 -.206E-03 -.133E-02 -.592E-03 0.223E+02 -.433E+02 -.858E+03 -.207E+02 0.439E+02 0.865E+03 -.164E+01 -.514E+00 -.689E+01 -.206E-03 0.133E-02 -.592E-03 -.824E+01 0.161E+02 -.845E+03 0.903E+01 -.148E+02 0.853E+03 -.828E+00 -.136E+01 -.780E+01 0.144E-02 0.516E-03 0.311E-02 -.824E+01 -.161E+02 -.845E+03 0.903E+01 0.148E+02 0.853E+03 -.828E+00 0.136E+01 -.780E+01 0.144E-02 -.516E-03 0.311E-02 0.115E+02 -.946E-12 0.866E+03 -.114E+02 -.130E-13 -.866E+03 -.161E+00 0.000E+00 0.122E+00 -.739E-03 -.874E-12 -.395E-02 -.636E+02 0.101E-12 0.288E+03 0.637E+02 -.356E-13 -.287E+03 -.119E+00 0.000E+00 -.790E+00 0.198E-02 -.241E-11 -.359E-02 -.486E+02 -.546E+02 0.622E+03 0.490E+02 0.548E+02 -.621E+03 -.343E+00 -.235E+00 -.698E+00 -.152E-02 -.581E-03 -.111E-02 -.486E+02 0.546E+02 0.622E+03 0.490E+02 -.548E+02 -.621E+03 -.343E+00 0.235E+00 -.698E+00 -.152E-02 0.581E-03 -.111E-02 0.127E+02 -.169E-12 0.100E+04 -.121E+02 0.800E-14 -.100E+04 -.612E+00 0.000E+00 0.563E+00 -.140E-02 0.109E-11 0.264E-03 0.282E+02 0.204E-12 0.110E+04 -.286E+02 0.102E-13 -.110E+04 0.551E+00 0.000E+00 0.609E+00 -.908E-03 0.837E-12 -.192E-02 0.483E+02 -.329E+02 0.110E+04 -.488E+02 0.333E+02 -.110E+04 0.535E+00 -.397E+00 0.102E+01 0.580E-03 0.219E-04 -.592E-03 0.483E+02 0.329E+02 0.110E+04 -.488E+02 -.333E+02 -.110E+04 0.535E+00 0.397E+00 0.102E+01 0.580E-03 -.219E-04 -.592E-03 -.145E+03 -.134E+03 -.143E+03 0.172E+03 0.162E+03 0.161E+03 -.263E+02 -.281E+02 -.184E+02 0.217E-02 -.244E-03 0.102E-02 -.145E+03 0.134E+03 -.143E+03 0.172E+03 -.162E+03 0.161E+03 -.263E+02 0.281E+02 -.184E+02 0.217E-02 0.244E-03 0.102E-02 -.128E+03 0.245E+03 -.304E+02 0.155E+03 -.281E+03 0.362E+02 -.273E+02 0.358E+02 -.580E+01 0.335E-02 -.145E-02 0.336E-03 -.128E+03 -.245E+03 -.304E+02 0.155E+03 0.281E+03 0.362E+02 -.273E+02 -.358E+02 -.580E+01 0.335E-02 0.145E-02 0.336E-03 0.234E+03 0.655E+02 -.131E+03 -.276E+03 -.724E+02 0.146E+03 0.425E+02 0.682E+01 -.159E+02 -.148E-02 -.811E-03 0.673E-03 0.234E+03 -.655E+02 -.131E+03 -.276E+03 0.724E+02 0.146E+03 0.425E+02 -.682E+01 -.159E+02 -.148E-02 0.811E-03 0.673E-03 -.876E+02 -.200E+03 -.847E+02 0.101E+03 0.238E+03 0.962E+02 -.138E+02 -.381E+02 -.115E+02 0.536E-03 -.818E-04 -.467E-04 -.876E+02 0.200E+03 -.847E+02 0.101E+03 -.238E+03 0.962E+02 -.138E+02 0.381E+02 -.115E+02 0.536E-03 0.818E-04 -.467E-04 -.546E+02 0.216E+03 -.580E+02 0.615E+02 -.256E+03 0.692E+02 -.687E+01 0.402E+02 -.113E+02 0.122E-03 -.262E-03 -.103E-02 -.546E+02 -.216E+03 -.580E+02 0.615E+02 0.256E+03 0.692E+02 -.687E+01 -.402E+02 -.113E+02 0.122E-03 0.262E-03 -.103E-02 0.199E+03 -.388E+02 0.116E+02 -.236E+03 0.513E+02 -.448E+01 0.372E+02 -.126E+02 -.713E+01 -.377E-02 0.342E-02 -.483E-03 0.199E+03 0.388E+02 0.116E+02 -.236E+03 -.513E+02 -.448E+01 0.372E+02 0.126E+02 -.713E+01 -.377E-02 -.342E-02 -.483E-03 0.167E+02 -.185E+02 0.611E+03 -.220E+02 0.289E+02 -.643E+03 0.530E+01 -.104E+02 0.329E+02 0.896E-03 -.570E-03 0.110E-02 0.167E+02 0.185E+02 0.611E+03 -.220E+02 -.289E+02 -.643E+03 0.530E+01 0.104E+02 0.329E+02 0.896E-03 0.570E-03 0.110E-02 -.690E+02 0.176E+02 0.654E+03 0.770E+02 -.165E+02 -.695E+03 -.799E+01 -.117E+01 0.413E+02 -.201E-03 0.566E-03 -.301E-02 -.690E+02 -.176E+02 0.654E+03 0.770E+02 0.165E+02 -.695E+03 -.799E+01 0.117E+01 0.413E+02 -.201E-03 -.566E-03 -.301E-02 0.128E+03 0.111E-11 -.169E+03 -.917E+02 -.477E-13 0.185E+03 -.365E+02 0.000E+00 -.155E+02 -.402E-02 0.139E-12 0.315E-02 -.371E+02 0.435E+02 0.629E+03 0.594E+02 -.262E+02 -.635E+03 -.223E+02 -.173E+02 0.582E+01 -.326E-03 -.152E-02 -.380E-02 -.371E+02 -.435E+02 0.629E+03 0.594E+02 0.262E+02 -.635E+03 -.223E+02 0.173E+02 0.582E+01 -.326E-03 0.152E-02 -.380E-02 -.188E+03 -.112E+03 -.224E+03 0.211E+03 0.110E+03 0.260E+03 -.225E+02 0.253E+01 -.366E+02 -.301E-03 -.630E-03 0.106E-02 -.188E+03 0.112E+03 -.224E+03 0.211E+03 -.110E+03 0.260E+03 -.225E+02 -.253E+01 -.366E+02 -.301E-03 0.630E-03 0.106E-02 -.182E+02 0.156E+03 -.307E+03 -.109E+02 -.149E+03 0.332E+03 0.290E+02 -.743E+01 -.250E+02 0.658E-02 0.147E-02 0.362E-02 -.182E+02 -.156E+03 -.307E+03 -.109E+02 0.149E+03 0.332E+03 0.290E+02 0.743E+01 -.250E+02 0.658E-02 -.147E-02 0.362E-02 0.488E+02 0.678E+02 0.539E+03 -.590E+02 -.430E+02 -.555E+03 0.102E+02 -.248E+02 0.158E+02 0.647E-03 -.392E-03 -.587E-03 0.488E+02 -.678E+02 0.539E+03 -.590E+02 0.430E+02 -.555E+03 0.102E+02 0.248E+02 0.158E+02 0.647E-03 0.392E-03 -.587E-03 0.720E+02 -.250E+03 -.643E+03 -.821E+02 0.284E+03 0.631E+03 0.100E+02 -.344E+02 0.121E+02 0.117E-02 0.157E-03 0.307E-02 0.720E+02 0.250E+03 -.643E+03 -.821E+02 -.284E+03 0.631E+03 0.100E+02 0.344E+02 0.121E+02 0.117E-02 -.157E-03 0.307E-02 0.133E+03 0.288E+03 -.750E+03 -.149E+03 -.321E+03 0.744E+03 0.161E+02 0.336E+02 0.612E+01 -.807E-03 -.135E-02 0.292E-02 0.133E+03 -.288E+03 -.750E+03 -.149E+03 0.321E+03 0.744E+03 0.161E+02 -.336E+02 0.612E+01 -.807E-03 0.135E-02 0.292E-02 -.263E+03 0.218E+02 -.655E+03 0.299E+03 -.168E+02 0.641E+03 -.362E+02 -.499E+01 0.133E+02 0.127E-02 -.262E-03 0.205E-02 -.263E+03 -.218E+02 -.655E+03 0.299E+03 0.168E+02 0.641E+03 -.362E+02 0.499E+01 0.133E+02 0.127E-02 0.262E-03 0.205E-02 0.186E+03 -.196E+03 -.721E+03 -.207E+03 0.224E+03 0.712E+03 0.210E+02 -.278E+02 0.831E+01 0.334E-03 0.668E-04 0.219E-02 0.186E+03 0.196E+03 -.721E+03 -.207E+03 -.224E+03 0.712E+03 0.210E+02 0.278E+02 0.831E+01 0.334E-03 -.668E-04 0.219E-02 0.131E+03 0.221E+03 -.659E+03 -.147E+03 -.247E+03 0.648E+03 0.168E+02 0.265E+02 0.110E+02 -.128E-02 0.332E-03 0.191E-02 0.131E+03 -.221E+03 -.659E+03 -.147E+03 0.247E+03 0.648E+03 0.168E+02 -.265E+02 0.110E+02 -.128E-02 -.332E-03 0.191E-02 -.280E+03 0.566E+02 -.750E+03 0.320E+03 -.640E+02 0.745E+03 -.401E+02 0.748E+01 0.481E+01 0.879E-03 0.676E-04 0.380E-02 -.280E+03 -.566E+02 -.750E+03 0.320E+03 0.640E+02 0.745E+03 -.401E+02 -.748E+01 0.481E+01 0.879E-03 -.676E-04 0.380E-02 0.122E+01 0.487E+02 -.125E+04 0.325E+01 -.474E+02 0.131E+04 -.448E+01 -.131E+01 -.531E+02 -.553E-03 -.584E-03 -.365E-02 0.122E+01 -.487E+02 -.125E+04 0.325E+01 0.474E+02 0.131E+04 -.448E+01 0.131E+01 -.531E+02 -.553E-03 0.584E-03 -.365E-02 0.348E+02 0.194E+02 -.125E+04 -.425E+02 -.201E+02 0.130E+04 0.769E+01 0.671E+00 -.536E+02 0.431E-03 0.223E-03 -.127E-02 0.348E+02 -.194E+02 -.125E+04 -.425E+02 0.201E+02 0.130E+04 0.769E+01 -.671E+00 -.536E+02 0.431E-03 -.223E-03 -.127E-02 -.127E+03 -.956E-12 -.588E+03 0.952E+02 -.934E-14 0.570E+03 0.314E+02 0.000E+00 0.181E+02 0.103E-02 0.381E-12 -.223E-02 0.138E+03 -.238E-11 -.259E+03 -.103E+03 0.134E-14 0.268E+03 -.356E+02 0.000E+00 -.845E+01 0.623E-03 0.213E-11 0.115E-02 -.146E+03 0.729E-12 -.570E+03 0.116E+03 -.233E-13 0.559E+03 0.305E+02 0.000E+00 0.110E+02 0.723E-03 0.142E-11 -.338E-05 -.143E+01 -.646E+02 0.901E+03 -.668E+01 0.970E+02 -.907E+03 0.813E+01 -.324E+02 0.575E+01 -.109E-02 0.560E-03 -.260E-02 -.143E+01 0.646E+02 0.901E+03 -.668E+01 -.970E+02 -.907E+03 0.813E+01 0.324E+02 0.575E+01 -.109E-02 -.560E-03 -.260E-02 0.123E+03 -.129E+03 -.567E+03 -.122E+03 0.128E+03 0.529E+03 -.109E+01 0.102E+01 0.383E+02 -.923E-03 -.261E-02 -.672E-03 0.123E+03 0.129E+03 -.567E+03 -.122E+03 -.128E+03 0.529E+03 -.109E+01 -.102E+01 0.383E+02 -.923E-03 0.261E-02 -.672E-03 0.101E+03 0.166E+03 -.545E+03 -.109E+03 -.167E+03 0.510E+03 0.800E+01 0.119E+01 0.353E+02 0.544E-03 0.180E-02 0.268E-02 0.101E+03 -.166E+03 -.545E+03 -.109E+03 0.167E+03 0.510E+03 0.800E+01 -.119E+01 0.353E+02 0.544E-03 -.180E-02 0.268E-02 0.149E+02 0.620E+01 0.862E+03 0.581E+01 0.354E+01 -.838E+03 -.207E+02 -.974E+01 -.241E+02 -.185E-02 0.296E-02 -.243E-02 0.149E+02 -.620E+01 0.862E+03 0.581E+01 -.354E+01 -.838E+03 -.207E+02 0.974E+01 -.241E+02 -.185E-02 -.296E-02 -.243E-02 0.611E+02 -.283E-12 0.274E+03 -.381E+02 -.400E-14 -.242E+03 -.230E+02 0.000E+00 -.320E+02 -.250E-02 0.145E-11 -.439E-03 -.135E+03 -.531E-12 -.948E+03 0.140E+03 -.883E-14 0.908E+03 -.481E+01 0.000E+00 0.397E+02 -.895E-02 0.454E-12 -.119E-02 0.416E+02 -.354E-13 0.874E+02 -.435E+02 0.188E-14 -.957E+02 0.185E+01 0.000E+00 0.829E+01 -.364E-03 -.493E-13 -.602E-03 0.896E+02 0.428E-12 -.923E+02 -.968E+02 -.109E-14 0.970E+02 0.710E+01 0.000E+00 -.465E+01 -.299E-03 -.198E-13 0.216E-03 0.535E+02 0.971E+01 0.149E+03 -.593E+02 -.987E+01 -.153E+03 0.578E+01 0.151E+00 0.374E+01 0.440E-05 -.996E-04 -.588E-03 0.535E+02 -.971E+01 0.149E+03 -.593E+02 0.987E+01 -.153E+03 0.578E+01 -.151E+00 0.374E+01 0.440E-05 0.996E-04 -.588E-03 -.108E+01 0.529E+02 0.310E+02 0.886E+00 -.582E+02 -.258E+02 0.170E+00 0.522E+01 -.518E+01 0.119E-03 -.124E-03 -.472E-03 -.108E+01 -.529E+02 0.310E+02 0.886E+00 0.582E+02 -.258E+02 0.170E+00 -.522E+01 -.518E+01 0.119E-03 0.124E-03 -.472E-03 -.421E+02 -.695E+01 0.732E+02 0.448E+02 0.533E+01 -.808E+02 -.274E+01 0.167E+01 0.758E+01 -.132E-03 -.627E-05 0.142E-03 -.421E+02 0.695E+01 0.732E+02 0.448E+02 -.533E+01 -.808E+02 -.274E+01 -.167E+01 0.758E+01 -.132E-03 0.627E-05 0.142E-03 0.202E+02 -.446E+02 -.188E+02 -.272E+02 0.479E+02 0.183E+02 0.706E+01 -.339E+01 0.501E+00 0.205E-03 -.133E-03 0.231E-03 0.202E+02 0.446E+02 -.188E+02 -.272E+02 -.479E+02 0.183E+02 0.706E+01 0.339E+01 0.501E+00 0.205E-03 0.133E-03 0.231E-03 -.632E+02 0.267E+02 -.686E+02 0.711E+02 -.257E+02 0.706E+02 -.777E+01 -.106E+01 -.196E+01 0.200E-03 0.218E-03 0.237E-03 -.632E+02 -.267E+02 -.686E+02 0.711E+02 0.257E+02 0.706E+02 -.777E+01 0.106E+01 -.196E+01 0.200E-03 -.218E-03 0.237E-03 -.537E+01 0.510E+02 0.530E+02 0.478E+01 -.548E+02 -.604E+02 0.623E+00 0.377E+01 0.733E+01 0.280E-03 -.207E-03 -.372E-03 -.537E+01 -.510E+02 0.530E+02 0.478E+01 0.548E+02 -.604E+02 0.623E+00 -.377E+01 0.733E+01 0.280E-03 0.207E-03 -.372E-03 0.853E+01 0.886E+02 0.976E+02 -.859E+01 -.965E+02 -.989E+02 0.709E-01 0.787E+01 0.133E+01 -.269E-04 -.488E-04 -.389E-03 0.853E+01 -.886E+02 0.976E+02 -.859E+01 0.965E+02 -.989E+02 0.709E-01 -.787E+01 0.133E+01 -.269E-04 0.488E-04 -.389E-03 -.151E+02 0.285E+01 0.141E+02 0.186E+02 -.165E+01 -.815E+01 -.348E+01 -.121E+01 -.595E+01 -.538E-04 0.713E-04 -.130E-03 -.151E+02 -.285E+01 0.141E+02 0.186E+02 0.165E+01 -.815E+01 -.348E+01 0.121E+01 -.595E+01 -.538E-04 -.713E-04 -.130E-03 -.358E+02 -.478E-13 -.218E+03 0.368E+02 -.263E-15 0.226E+03 -.867E+00 0.000E+00 -.849E+01 0.547E-05 0.144E-13 0.471E-03 -.933E+02 0.763E-13 -.542E+02 0.101E+03 -.524E-15 0.506E+02 -.773E+01 0.000E+00 0.361E+01 -.351E-03 -.545E-13 0.469E-03 0.440E+02 0.299E-12 0.528E+02 -.468E+02 -.311E-14 -.604E+02 0.277E+01 0.000E+00 0.762E+01 -.161E-05 0.331E-12 0.104E-03 -.392E+02 0.602E-13 -.180E+03 0.401E+02 -.492E-14 0.187E+03 -.854E+00 0.000E+00 -.697E+01 -.226E-03 0.139E-12 -.401E-03 0.933E+02 -.198E-12 -.115E+03 -.100E+03 0.320E-15 0.121E+03 0.666E+01 0.000E+00 -.522E+01 -.717E-04 0.262E-12 0.227E-03 -.106E+03 -.921E-13 -.551E+02 0.114E+03 -.333E-14 0.515E+02 -.772E+01 0.000E+00 0.358E+01 -.417E-03 0.201E-12 0.172E-03 -.505E+02 0.220E+02 0.965E+02 0.556E+02 -.244E+02 -.928E+02 -.507E+01 0.235E+01 -.380E+01 -.128E-03 0.132E-03 -.354E-03 -.505E+02 -.220E+02 0.965E+02 0.556E+02 0.244E+02 -.928E+02 -.507E+01 -.235E+01 -.380E+01 -.128E-03 -.132E-03 -.354E-03 0.200E+02 0.491E+02 0.193E+03 -.221E+02 -.553E+02 -.197E+03 0.210E+01 0.611E+01 0.398E+01 -.167E-04 0.181E-03 -.279E-03 0.200E+02 -.491E+02 0.193E+03 -.221E+02 0.553E+02 -.197E+03 0.210E+01 -.611E+01 0.398E+01 -.167E-04 -.181E-03 -.279E-03 0.630E+02 -.192E+02 -.164E+03 -.697E+02 0.174E+02 0.169E+03 0.671E+01 0.188E+01 -.431E+01 0.190E-03 -.160E-03 0.351E-04 0.630E+02 0.192E+02 -.164E+03 -.697E+02 -.174E+02 0.169E+03 0.671E+01 -.188E+01 -.431E+01 0.190E-03 0.160E-03 0.351E-04 -.920E+01 -.464E+02 -.163E+03 0.149E+02 0.498E+02 0.167E+03 -.571E+01 -.341E+01 -.392E+01 -.426E-04 -.323E-03 0.358E-04 -.920E+01 0.464E+02 -.163E+03 0.149E+02 -.498E+02 0.167E+03 -.571E+01 0.341E+01 -.392E+01 -.426E-04 0.323E-03 0.358E-04 0.434E+02 0.151E+02 -.191E+03 -.479E+02 -.125E+02 0.197E+03 0.444E+01 -.268E+01 -.634E+01 -.120E-03 0.280E-03 0.365E-03 0.434E+02 -.151E+02 -.191E+03 -.479E+02 0.125E+02 0.197E+03 0.444E+01 0.268E+01 -.634E+01 -.120E-03 -.280E-03 0.365E-03 -.116E+02 0.500E+02 -.133E+03 0.172E+02 -.532E+02 0.135E+03 -.560E+01 0.318E+01 -.210E+01 0.929E-04 0.250E-03 0.471E-03 -.116E+02 -.500E+02 -.133E+03 0.172E+02 0.532E+02 0.135E+03 -.560E+01 -.318E+01 -.210E+01 0.929E-04 -.250E-03 0.471E-03 0.175E+02 0.696E+02 0.167E+03 -.187E+02 -.772E+02 -.169E+03 0.125E+01 0.757E+01 0.170E+01 0.497E-04 0.203E-03 -.440E-03 0.175E+02 -.696E+02 0.167E+03 -.187E+02 0.772E+02 -.169E+03 0.125E+01 -.757E+01 0.170E+01 0.497E-04 -.203E-03 -.440E-03 0.456E+02 -.369E+02 0.198E+03 -.500E+02 0.418E+02 -.202E+03 0.439E+01 -.489E+01 0.436E+01 0.984E-04 0.220E-03 -.336E-03 0.456E+02 0.369E+02 0.198E+03 -.500E+02 -.418E+02 -.202E+03 0.439E+01 0.489E+01 0.436E+01 0.984E-04 -.220E-03 -.336E-03 -.169E+02 0.882E-12 0.146E+03 0.197E+02 -.445E-15 -.153E+03 -.277E+01 0.000E+00 0.677E+01 -.404E-04 0.216E-12 -.448E-03 0.649E+02 -.528E-12 -.205E+03 -.724E+02 -.350E-14 0.209E+03 0.755E+01 0.000E+00 -.380E+01 -.114E-03 0.957E-13 0.217E-04 0.848E+02 0.319E-12 0.520E+02 -.931E+02 0.155E-14 -.525E+02 0.823E+01 0.000E+00 0.556E+00 -.112E-03 0.224E-12 -.134E-03 -.801E+02 0.175E-12 -.211E+03 0.864E+02 -.121E-14 0.216E+03 -.628E+01 0.000E+00 -.575E+01 0.406E-03 0.516E-13 0.515E-03 ----------------------------------------------------------------------------------------------- 0.664E+02 -.494E-10 0.130E+03 0.824E-12 -.330E-12 0.381E-11 -.664E+02 0.000E+00 -.130E+03 0.535E-03 0.390E-11 -.188E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.95617 8.02780 1.53522 -0.002951 0.000000 0.000597 4.45721 8.02780 4.06999 0.004929 0.000000 0.007434 5.58695 13.20129 4.56931 0.002503 0.003661 0.001808 5.58695 2.85431 4.56931 0.002503 -0.003661 0.001808 0.02033 0.00000 4.20460 -0.000564 0.000000 0.000386 3.41163 0.00000 1.34587 -0.001721 0.000000 0.001646 2.87373 4.94973 2.17693 -0.002582 -0.001251 0.003615 2.87373 11.10587 2.17693 -0.002582 0.001251 0.003615 8.87653 12.17402 3.26136 -0.008518 0.011688 0.011389 8.87653 3.88158 3.26136 -0.008518 -0.011688 0.011389 1.39791 12.19640 7.98052 0.012812 0.000036 0.001321 1.39791 3.85920 7.98052 0.012812 -0.000036 0.001321 8.39245 0.00000 8.23172 -0.006810 0.000000 -0.004643 3.45934 8.02780 7.97187 -0.002489 0.000000 -0.004998 6.17005 11.79258 8.21141 0.004754 -0.000815 -0.006546 6.17005 4.26302 8.21141 0.004754 0.000815 -0.006546 8.53474 13.35006 6.15897 -0.018655 0.020214 -0.002487 8.53474 2.70554 6.15897 -0.018655 -0.020214 -0.002487 3.78838 10.75302 5.93765 0.009907 0.002569 0.037543 3.78838 5.30258 5.93765 0.009907 -0.002569 0.037543 8.52351 13.28404 9.90418 -0.000774 0.008708 0.019000 8.52351 2.77156 9.90418 -0.000774 -0.008708 0.019000 3.57024 10.76236 9.81422 -0.008998 -0.022851 -0.039965 3.57024 5.29324 9.81422 -0.008998 0.022851 -0.039965 1.38033 8.02780 2.76892 0.000993 0.000000 0.003335 7.55604 8.02780 4.89722 0.003471 0.000000 -0.006156 2.76465 14.11950 3.69415 -0.004859 -0.002292 -0.004529 2.76465 1.93610 3.69415 -0.004859 0.002292 -0.004529 6.44837 0.00000 2.00503 0.001587 0.000000 -0.000814 0.40783 0.00000 1.02725 -0.003712 0.000000 -0.008457 5.69156 5.71249 1.17277 0.001309 0.004299 -0.002682 5.69156 10.34311 1.17277 0.001309 -0.004299 -0.002682 4.76587 11.64635 6.59715 -0.017187 -0.004875 -0.005970 4.76587 4.40925 6.59715 -0.017187 0.004875 -0.005970 9.50305 12.28160 6.44698 -0.013057 0.004070 -0.000023 9.50305 3.77400 6.44698 -0.013057 -0.004070 -0.000023 7.19458 13.04486 6.66337 0.028211 0.002103 0.003156 7.19458 3.01074 6.66337 0.028211 -0.002103 0.003156 9.03070 14.68062 6.61135 -0.005395 -0.014094 0.011175 9.03070 1.37498 6.61135 -0.005395 0.014094 0.011175 3.94818 9.35490 6.39386 -0.013492 0.001886 -0.013491 3.94818 6.70070 6.39386 -0.013492 -0.001886 -0.013491 2.38551 11.24067 6.19043 0.026556 -0.011066 -0.001363 2.38551 4.81493 6.19043 0.026556 0.011066 -0.001363 8.42332 13.47717 4.63177 0.003169 -0.017713 -0.019942 8.42332 2.57843 4.63177 0.003169 0.017713 -0.019942 4.03756 10.78399 4.45895 -0.002284 -0.003470 -0.016436 4.03756 5.27161 4.45895 -0.002284 0.003470 -0.016436 1.47829 8.02780 7.12896 -0.002820 0.000000 -0.005959 7.80878 10.48627 3.18904 -0.006513 -0.015016 -0.008294 7.80878 5.56933 3.18904 -0.006513 0.015016 -0.008294 2.08834 14.03424 7.10945 0.003395 0.005490 0.005470 2.08834 2.02136 7.10945 0.003395 -0.005490 0.005470 7.32486 10.12240 7.51195 -0.027275 -0.006105 -0.011797 7.32486 5.93320 7.51195 -0.027275 0.006105 -0.011797 0.80708 10.99493 4.00927 0.012806 -0.009738 0.009005 0.80708 5.06067 4.00927 0.012806 0.009738 0.009005 2.98157 11.99398 9.15589 -0.007767 0.003426 -0.000165 2.98157 4.06162 9.15589 -0.007767 -0.003426 -0.000165 7.74998 12.06937 9.43636 -0.007203 -0.007922 -0.007330 7.74998 3.98623 9.43636 -0.007203 0.007922 -0.007330 0.24622 13.24525 9.21267 -0.002386 0.005084 -0.013595 0.24622 2.81035 9.21267 -0.002386 -0.005084 -0.013595 7.77290 14.50774 9.38062 0.006489 0.001137 -0.017415 7.77290 1.54786 9.38062 0.006489 -0.001137 -0.017415 2.85552 9.56795 9.14838 0.008752 0.015584 0.004669 2.85552 6.48765 9.14838 0.008752 -0.015584 0.004669 5.00694 10.70722 9.42485 0.011465 -0.005428 0.000340 5.00694 5.34838 9.42485 0.011465 0.005428 0.000340 8.64313 13.32966 11.33821 -0.001587 -0.002642 0.020066 8.64313 2.72594 11.33821 -0.001587 0.002642 0.020066 3.36369 10.74418 11.23495 -0.004740 -0.001676 0.035617 3.36369 5.31142 11.23495 -0.004740 0.001676 0.035617 5.35734 8.02780 8.68138 0.025474 0.000000 -0.022730 6.51247 0.00000 7.33191 -0.011228 0.000000 0.000834 0.74178 0.00000 8.82230 -0.015257 0.000000 0.014206 0.58584 2.95850 2.00718 0.006809 -0.005777 0.001790 0.58584 13.09710 2.00718 0.006809 0.005777 0.001790 5.28566 13.62428 8.71432 0.013022 -0.004523 -0.004013 5.28566 2.43132 8.71432 0.013022 0.004523 -0.004013 0.43060 10.39377 8.63522 -0.009340 0.003850 -0.003756 0.43060 5.66183 8.63522 -0.009340 -0.003850 -0.003756 7.28237 3.11912 2.07339 0.010646 -0.000705 0.011010 7.28237 12.93648 2.07339 0.010646 0.000705 0.011010 5.33291 0.00000 4.82101 0.005070 0.000000 0.003075 0.91415 0.00000 11.40737 -0.058487 0.000000 0.018731 1.24386 8.02780 6.18899 -0.000511 0.000000 -0.005591 0.65106 8.02780 7.63879 -0.004017 0.000000 0.015032 6.95815 10.44697 2.64469 0.011708 0.003082 0.010409 6.95815 5.60863 2.64469 0.011708 -0.003082 0.010409 7.76965 9.76837 3.88276 0.001778 0.002927 -0.004927 7.76965 6.28723 3.88276 0.001778 -0.002927 -0.004927 2.38921 13.84531 6.19867 0.002120 -0.004892 -0.004497 2.38921 2.21029 6.19867 0.002120 0.004892 -0.004497 1.19878 14.45677 7.01053 -0.000848 -0.002152 0.001329 1.19878 1.59883 7.01053 -0.000848 0.002152 0.001329 8.27919 10.24038 7.72455 0.035804 0.011457 0.010333 8.27919 5.81522 7.72455 0.035804 -0.011457 0.010333 7.27430 9.68294 6.64255 0.008522 0.005939 0.006496 7.27430 6.37266 6.64255 0.008522 -0.005939 0.006496 0.80429 10.02202 3.85461 -0.003379 0.003647 -0.002532 0.80429 6.03358 3.85461 -0.003379 -0.003647 -0.002532 1.32127 11.14841 4.86999 -0.005608 0.008678 -0.003459 1.32127 4.90719 4.86999 -0.005608 -0.008678 -0.003459 5.47712 8.02780 9.64498 0.002818 0.000000 0.006370 6.24196 8.02780 8.28530 -0.018645 0.000000 0.001539 6.16221 0.00000 6.41621 0.005808 0.000000 -0.005118 0.88068 0.00000 9.82165 -0.004606 0.000000 0.000230 5.73675 0.00000 7.91701 0.007276 0.000000 0.005470 1.62201 0.00000 8.41997 0.021083 0.000000 -0.006583 1.34408 2.59909 2.57719 -0.005523 0.002967 -0.004789 1.34408 13.45651 2.57719 -0.005523 -0.002967 -0.004789 0.31347 2.14670 1.49580 -0.000933 -0.000027 -0.001656 0.31347 13.90890 1.49580 -0.000933 0.000027 -0.001656 4.49950 13.40958 9.26064 -0.008116 -0.004648 0.005085 4.49950 2.64602 9.26064 -0.008116 0.004648 0.005085 6.00295 14.05890 9.24714 -0.007147 -0.004068 -0.003527 6.00295 1.99670 9.24714 -0.007147 0.004068 -0.003527 9.51881 10.70740 9.41105 -0.000635 -0.001576 0.000415 9.51881 5.34820 9.41105 -0.000635 0.001576 0.000415 1.27074 9.92736 8.97053 0.009144 -0.001979 0.004753 1.27074 6.12824 8.97053 0.009144 0.001979 0.004753 7.10970 2.17244 1.84298 -0.007536 -0.004079 -0.000274 7.10970 13.88316 1.84298 -0.007536 0.004079 -0.000274 6.72399 3.71426 1.51691 -0.008432 0.000967 -0.005304 6.72399 12.34134 1.51691 -0.008432 -0.000967 -0.005304 5.68571 0.00000 3.88570 -0.002756 0.000000 0.005753 0.05840 0.00000 11.87003 0.028867 0.000000 -0.031967 4.35928 0.00000 4.73360 -0.008017 0.000000 0.000535 1.61223 0.00000 12.07805 -0.004612 0.000000 0.007784 ----------------------------------------------------------------------------------- total drift: -0.000815 -0.000000 0.012160 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4802278919 eV energy without entropy= -680.4802278919 energy(sigma->0) = -680.48022789 d Force = 0.2037478E-03[-0.965E-04, 0.504E-03] d Energy = 0.2130060E-03-0.926E-05 d Force =-0.2442080E+01[-0.244E+01,-0.244E+01] d Ewald =-0.2442081E+01 0.168E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5589749E-04 (-0.1204788E-01) number of electron 559.9999999 magnetization augmentation part 34.9617657 magnetization free energy = -0.670953417568E+03 energy without entropy= -0.670953417568E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2337756E-03 (-0.2608000E-03) number of electron 559.9999999 magnetization augmentation part 34.9619507 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9999 0.9999 free energy = -0.670953651344E+03 energy without entropy= -0.670953651344E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1345279E-04 (-0.5669608E-05) number of electron 559.9999999 magnetization augmentation part 34.9618709 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5226 1.0267 2.0184 free energy = -0.670953637891E+03 energy without entropy= -0.670953637891E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.8130883E-07 (-0.4487654E-05) number of electron 559.9999999 magnetization augmentation part 34.9618709 magnetization free energy = -0.670953637810E+03 energy without entropy= -0.670953637810E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1062 2 -39.8145 3 -39.5748 4 -39.5748 5 -39.9159 6 -40.5806 7 -40.4945 8 -40.4945 9 -44.2057 10 -44.2057 11 -42.4024 12 -42.4024 13 -42.3417 14 -42.3769 15 -42.3186 16 -42.3186 17 -99.0771 18 -99.0771 19 -98.7277 20 -98.7277 21 -97.1049 22 -97.1049 23 -97.2249 24 -97.2249 25 -98.1631 26 -98.3617 27 -98.1814 28 -98.1814 29 -98.0943 30 -97.5070 31 -98.1319 32 -98.1319 33 -78.2715 34 -78.2715 35 -78.5312 36 -78.5312 37 -78.5207 38 -78.5207 39 -78.6878 40 -78.6878 41 -78.2737 42 -78.2737 43 -78.4099 44 -78.4099 45 -78.9701 46 -78.9701 47 -78.2530 48 -78.2530 49 -79.3979 50 -80.2930 51 -80.2930 52 -78.9168 53 -78.9168 54 -79.0032 55 -79.0032 56 -79.9841 57 -79.9841 58 -77.0357 59 -77.0357 60 -76.8817 61 -76.8817 62 -76.8366 63 -76.8366 64 -76.9909 65 -76.9909 66 -77.2096 67 -77.2096 68 -76.9395 69 -76.9395 70 -76.1821 71 -76.1821 72 -76.2949 73 -76.2949 74 -78.5364 75 -78.6435 76 -77.9831 77 -80.2132 78 -80.2132 79 -78.1362 80 -78.1362 81 -78.5399 82 -78.5399 83 -80.3662 84 -80.3662 85 -79.5673 86 -77.9143 87 -43.4550 88 -43.2301 89 -43.3076 90 -43.3076 91 -43.5246 92 -43.5246 93 -42.7782 94 -42.7782 95 -42.4247 96 -42.4247 97 -42.3993 98 -42.3993 99 -42.8911 100 -42.8911 101 -43.6389 102 -43.6389 103 -42.6353 104 -42.6353 105 -42.3570 106 -42.4923 107 -42.3551 108 -40.8572 109 -42.5820 110 -42.2776 111 -43.2212 112 -43.2212 113 -43.4043 114 -43.4043 115 -41.7169 116 -41.7169 117 -41.4405 118 -41.4405 119 -42.1691 120 -42.1691 121 -41.3479 122 -41.3479 123 -43.6923 124 -43.6923 125 -43.7870 126 -43.7870 127 -42.8986 128 -41.7034 129 -43.4428 130 -41.9909 E-fermi : -2.6554 XC(G=0): -3.8681 alpha+bet : -3.0568 Fermi energy: -2.6554075768 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8064 2.00000 2 -33.2956 2.00000 3 -33.2167 2.00000 4 -33.2166 2.00000 5 -32.6318 2.00000 6 -32.5410 2.00000 7 -32.3177 2.00000 8 -32.3172 2.00000 9 -27.5070 2.00000 10 -27.4999 2.00000 11 -27.0933 2.00000 12 -27.0852 2.00000 13 -25.5834 2.00000 14 -25.5771 2.00000 15 -25.4530 2.00000 16 -25.4474 2.00000 17 -24.9982 2.00000 18 -24.9963 2.00000 19 -24.7873 2.00000 20 -24.7842 2.00000 21 -24.7574 2.00000 22 -24.7555 2.00000 23 -24.5025 2.00000 24 -24.5008 2.00000 25 -24.2415 2.00000 26 -24.1159 2.00000 27 -23.7417 2.00000 28 -23.7113 2.00000 29 -23.6823 2.00000 30 -23.6663 2.00000 31 -23.4014 2.00000 32 -23.3493 2.00000 33 -23.3386 2.00000 34 -23.3082 2.00000 35 -23.3064 2.00000 36 -23.2627 2.00000 37 -23.1933 2.00000 38 -23.1770 2.00000 39 -23.1001 2.00000 40 -23.0930 2.00000 41 -23.0143 2.00000 42 -22.9554 2.00000 43 -22.8975 2.00000 44 -22.8799 2.00000 45 -22.8361 2.00000 46 -22.7594 2.00000 47 -22.7562 2.00000 48 -22.7405 2.00000 49 -22.7349 2.00000 50 -22.3906 2.00000 51 -21.5080 2.00000 52 -21.4979 2.00000 53 -21.4243 2.00000 54 -21.4207 2.00000 55 -21.3781 2.00000 56 -21.3570 2.00000 57 -21.3305 2.00000 58 -21.3140 2.00000 59 -21.2689 2.00000 60 -21.2587 2.00000 61 -21.2383 2.00000 62 -21.2228 2.00000 63 -17.9913 2.00000 64 -17.8829 2.00000 65 -17.8143 2.00000 66 -17.7844 2.00000 67 -17.7694 2.00000 68 -17.6686 2.00000 69 -17.6538 2.00000 70 -17.3232 2.00000 71 -17.2470 2.00000 72 -17.1749 2.00000 73 -17.1523 2.00000 74 -16.8234 2.00000 75 -16.7780 2.00000 76 -16.7597 2.00000 77 -16.7335 2.00000 78 -16.7183 2.00000 79 -16.7092 2.00000 80 -16.6462 2.00000 81 -16.6446 2.00000 82 -16.5360 2.00000 83 -16.1587 2.00000 84 -16.1478 2.00000 85 -16.0744 2.00000 86 -16.0599 2.00000 87 -16.0407 2.00000 88 -16.0222 2.00000 89 -15.8795 2.00000 90 -15.8624 2.00000 91 -15.8410 2.00000 92 -15.8329 2.00000 93 -15.8220 2.00000 94 -15.8167 2.00000 95 -13.4742 2.00000 96 -13.3185 2.00000 97 -13.2010 2.00000 98 -13.1197 2.00000 99 -12.9948 2.00000 100 -12.8190 2.00000 101 -12.6479 2.00000 102 -12.5517 2.00000 103 -12.4082 2.00000 104 -12.3586 2.00000 105 -12.2340 2.00000 106 -12.2180 2.00000 107 -12.1891 2.00000 108 -12.0300 2.00000 109 -11.8385 2.00000 110 -11.8329 2.00000 111 -11.7371 2.00000 112 -11.6720 2.00000 113 -11.6631 2.00000 114 -11.5979 2.00000 115 -11.5382 2.00000 116 -11.3442 2.00000 117 -11.3146 2.00000 118 -11.1639 2.00000 119 -11.0886 2.00000 120 -11.0220 2.00000 121 -10.9616 2.00000 122 -10.9519 2.00000 123 -10.8888 2.00000 124 -10.8454 2.00000 125 -10.7585 2.00000 126 -10.7488 2.00000 127 -10.6974 2.00000 128 -10.6553 2.00000 129 -10.5876 2.00000 130 -10.5810 2.00000 131 -10.4932 2.00000 132 -10.4038 2.00000 133 -10.3886 2.00000 134 -10.2034 2.00000 135 -10.1603 2.00000 136 -10.0927 2.00000 137 -10.0773 2.00000 138 -10.0463 2.00000 139 -9.9552 2.00000 140 -9.9212 2.00000 141 -9.6909 2.00000 142 -9.6539 2.00000 143 -9.5469 2.00000 144 -9.4184 2.00000 145 -9.3717 2.00000 146 -9.3704 2.00000 147 -9.3462 2.00000 148 -9.2766 2.00000 149 -9.2476 2.00000 150 -8.9832 2.00000 151 -8.9697 2.00000 152 -8.9096 2.00000 153 -8.8944 2.00000 154 -8.7061 2.00000 155 -8.4000 2.00000 156 -8.3641 2.00000 157 -8.3418 2.00000 158 -8.3168 2.00000 159 -8.2168 2.00000 160 -8.1627 2.00000 161 -8.0511 2.00000 162 -8.0060 2.00000 163 -7.9636 2.00000 164 -7.8997 2.00000 165 -7.8930 2.00000 166 -7.8351 2.00000 167 -7.8027 2.00000 168 -7.7672 2.00000 169 -7.7369 2.00000 170 -7.6640 2.00000 171 -7.6610 2.00000 172 -7.5783 2.00000 173 -7.5036 2.00000 174 -7.4520 2.00000 175 -7.4442 2.00000 176 -7.3295 2.00000 177 -7.3238 2.00000 178 -7.2819 2.00000 179 -7.2799 2.00000 180 -7.2398 2.00000 181 -7.2237 2.00000 182 -7.1953 2.00000 183 -7.1749 2.00000 184 -7.1031 2.00000 185 -7.0618 2.00000 186 -7.0599 2.00000 187 -6.9987 2.00000 188 -6.9778 2.00000 189 -6.9254 2.00000 190 -6.9024 2.00000 191 -6.8946 2.00000 192 -6.8304 2.00000 193 -6.7537 2.00000 194 -6.7005 2.00000 195 -6.6935 2.00000 196 -6.6408 2.00000 197 -6.6062 2.00000 198 -6.5328 2.00000 199 -6.4505 2.00000 200 -6.4362 2.00000 201 -6.4149 2.00000 202 -6.3351 2.00000 203 -6.2392 2.00000 204 -6.2174 2.00000 205 -6.1936 2.00000 206 -6.1235 2.00000 207 -6.1106 2.00000 208 -6.0824 2.00000 209 -6.0765 2.00000 210 -6.0596 2.00000 211 -6.0474 2.00000 212 -6.0269 2.00000 213 -6.0146 2.00000 214 -6.0043 2.00000 215 -6.0041 2.00000 216 -5.9776 2.00000 217 -5.9510 2.00000 218 -5.9304 2.00000 219 -5.9109 2.00000 220 -5.8810 2.00000 221 -5.8754 2.00000 222 -5.8750 2.00000 223 -5.8169 2.00000 224 -5.8113 2.00000 225 -5.7812 2.00000 226 -5.7741 2.00000 227 -5.7611 2.00000 228 -5.7271 2.00000 229 -5.6965 2.00000 230 -5.6834 2.00000 231 -5.6554 2.00000 232 -5.6376 2.00000 233 -5.6212 2.00000 234 -5.5389 2.00000 235 -5.5190 2.00000 236 -5.4670 2.00000 237 -5.4140 2.00000 238 -5.3151 2.00000 239 -5.2892 2.00000 240 -5.2566 2.00000 241 -5.2153 2.00000 242 -5.1877 2.00000 243 -5.1567 2.00000 244 -5.1496 2.00000 245 -5.1367 2.00000 246 -5.1005 2.00000 247 -5.0911 2.00000 248 -5.0823 2.00000 249 -5.0623 2.00000 250 -5.0410 2.00000 251 -5.0185 2.00000 252 -5.0148 2.00000 253 -4.9990 2.00000 254 -4.9893 2.00000 255 -4.9642 2.00000 256 -4.9258 2.00000 257 -4.8735 2.00000 258 -4.8255 2.00000 259 -4.8077 2.00000 260 -4.7852 2.00000 261 -4.7846 2.00000 262 -4.7411 2.00000 263 -4.7276 2.00000 264 -4.6999 2.00000 265 -4.6787 2.00000 266 -4.5744 2.00000 267 -4.4619 2.00000 268 -4.3209 2.00000 269 -3.9113 2.00000 270 -3.7398 2.00000 271 -3.6084 2.00000 272 -3.4693 2.00000 273 -3.1546 2.00000 274 -3.0999 2.00000 275 -3.0959 2.00000 276 -3.0687 2.00000 277 -3.0242 2.00000 278 -2.9430 2.00000 279 -2.9201 2.00000 280 -2.9008 2.00000 281 -0.5626 0.00000 282 0.2194 0.00000 283 0.2561 0.00000 284 0.6967 0.00000 285 1.1246 0.00000 286 1.1787 0.00000 287 1.1995 0.00000 288 1.3633 0.00000 289 1.4597 0.00000 290 1.5517 0.00000 291 1.7300 0.00000 292 1.7632 0.00000 293 1.8132 0.00000 294 1.8565 0.00000 295 1.9811 0.00000 296 2.0492 0.00000 297 2.0904 0.00000 298 2.1806 0.00000 299 2.2394 0.00000 300 2.2579 0.00000 301 2.3540 0.00000 302 2.3856 0.00000 303 2.4374 0.00000 304 2.4804 0.00000 305 2.5849 0.00000 306 2.6397 0.00000 307 2.7016 0.00000 308 2.7815 0.00000 309 2.7968 0.00000 310 2.8047 0.00000 311 2.8540 0.00000 312 2.8800 0.00000 313 2.9112 0.00000 314 2.9645 0.00000 315 3.0569 0.00000 316 3.0634 0.00000 317 3.1404 0.00000 318 3.1708 0.00000 319 3.1889 0.00000 320 3.2003 0.00000 321 3.2917 0.00000 322 3.2940 0.00000 323 3.3406 0.00000 324 3.3841 0.00000 325 3.4242 0.00000 326 3.4298 0.00000 327 3.5054 0.00000 328 3.5129 0.00000 329 3.5519 0.00000 330 3.5571 0.00000 331 3.6205 0.00000 332 3.6731 0.00000 333 3.6741 0.00000 334 3.7253 0.00000 335 3.7317 0.00000 336 3.7632 0.00000 337 3.7968 0.00000 338 3.8339 0.00000 339 3.8832 0.00000 340 3.8928 0.00000 341 3.9423 0.00000 342 3.9441 0.00000 343 3.9909 0.00000 344 4.0180 0.00000 345 4.0314 0.00000 346 4.0517 0.00000 347 4.0545 0.00000 348 4.0891 0.00000 349 4.1282 0.00000 350 4.1440 0.00000 351 4.1774 0.00000 352 4.1865 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8064 2.00000 2 -33.2956 2.00000 3 -33.2167 2.00000 4 -33.2166 2.00000 5 -32.6318 2.00000 6 -32.5410 2.00000 7 -32.3177 2.00000 8 -32.3172 2.00000 9 -27.5069 2.00000 10 -27.4998 2.00000 11 -27.0935 2.00000 12 -27.0854 2.00000 13 -25.5828 2.00000 14 -25.5765 2.00000 15 -25.4537 2.00000 16 -25.4480 2.00000 17 -24.9983 2.00000 18 -24.9964 2.00000 19 -24.7873 2.00000 20 -24.7843 2.00000 21 -24.7575 2.00000 22 -24.7555 2.00000 23 -24.5022 2.00000 24 -24.5005 2.00000 25 -24.2415 2.00000 26 -24.1159 2.00000 27 -23.7411 2.00000 28 -23.7107 2.00000 29 -23.6846 2.00000 30 -23.6682 2.00000 31 -23.4008 2.00000 32 -23.3483 2.00000 33 -23.3361 2.00000 34 -23.3090 2.00000 35 -23.3053 2.00000 36 -23.2624 2.00000 37 -23.1935 2.00000 38 -23.1772 2.00000 39 -23.0978 2.00000 40 -23.0918 2.00000 41 -23.0143 2.00000 42 -22.9566 2.00000 43 -22.9000 2.00000 44 -22.8814 2.00000 45 -22.8360 2.00000 46 -22.7589 2.00000 47 -22.7555 2.00000 48 -22.7414 2.00000 49 -22.7358 2.00000 50 -22.3906 2.00000 51 -21.5053 2.00000 52 -21.4955 2.00000 53 -21.4152 2.00000 54 -21.4140 2.00000 55 -21.3782 2.00000 56 -21.3544 2.00000 57 -21.3407 2.00000 58 -21.3240 2.00000 59 -21.2708 2.00000 60 -21.2607 2.00000 61 -21.2380 2.00000 62 -21.2227 2.00000 63 -17.9946 2.00000 64 -17.8830 2.00000 65 -17.8146 2.00000 66 -17.7782 2.00000 67 -17.7697 2.00000 68 -17.6786 2.00000 69 -17.6603 2.00000 70 -17.3228 2.00000 71 -17.2467 2.00000 72 -17.1511 2.00000 73 -17.1433 2.00000 74 -16.8234 2.00000 75 -16.7777 2.00000 76 -16.7596 2.00000 77 -16.7328 2.00000 78 -16.7185 2.00000 79 -16.7108 2.00000 80 -16.6451 2.00000 81 -16.6439 2.00000 82 -16.5564 2.00000 83 -16.1577 2.00000 84 -16.1484 2.00000 85 -16.0746 2.00000 86 -16.0613 2.00000 87 -16.0413 2.00000 88 -16.0221 2.00000 89 -15.8788 2.00000 90 -15.8628 2.00000 91 -15.8408 2.00000 92 -15.8310 2.00000 93 -15.8228 2.00000 94 -15.8168 2.00000 95 -13.4245 2.00000 96 -13.2682 2.00000 97 -13.1910 2.00000 98 -13.1232 2.00000 99 -13.0567 2.00000 100 -12.9027 2.00000 101 -12.6443 2.00000 102 -12.5512 2.00000 103 -12.4050 2.00000 104 -12.3562 2.00000 105 -12.2354 2.00000 106 -12.2176 2.00000 107 -12.1899 2.00000 108 -12.0278 2.00000 109 -11.8707 2.00000 110 -11.8606 2.00000 111 -11.7534 2.00000 112 -11.6588 2.00000 113 -11.6269 2.00000 114 -11.5271 2.00000 115 -11.5223 2.00000 116 -11.3357 2.00000 117 -11.3213 2.00000 118 -11.1915 2.00000 119 -11.0992 2.00000 120 -11.0619 2.00000 121 -10.9317 2.00000 122 -10.9027 2.00000 123 -10.8984 2.00000 124 -10.8455 2.00000 125 -10.7943 2.00000 126 -10.7915 2.00000 127 -10.7377 2.00000 128 -10.6545 2.00000 129 -10.5758 2.00000 130 -10.5669 2.00000 131 -10.4377 2.00000 132 -10.4085 2.00000 133 -10.3720 2.00000 134 -10.1670 2.00000 135 -10.1557 2.00000 136 -10.0883 2.00000 137 -10.0832 2.00000 138 -10.0488 2.00000 139 -9.9681 2.00000 140 -9.9165 2.00000 141 -9.7104 2.00000 142 -9.6769 2.00000 143 -9.5568 2.00000 144 -9.4211 2.00000 145 -9.4085 2.00000 146 -9.3510 2.00000 147 -9.3206 2.00000 148 -9.2748 2.00000 149 -9.1353 2.00000 150 -9.0382 2.00000 151 -8.9807 2.00000 152 -8.9449 2.00000 153 -8.8875 2.00000 154 -8.6819 2.00000 155 -8.4471 2.00000 156 -8.4018 2.00000 157 -8.3708 2.00000 158 -8.3001 2.00000 159 -8.2111 2.00000 160 -8.1594 2.00000 161 -7.9895 2.00000 162 -7.9849 2.00000 163 -7.9598 2.00000 164 -7.9543 2.00000 165 -7.9156 2.00000 166 -7.8365 2.00000 167 -7.7689 2.00000 168 -7.7602 2.00000 169 -7.7270 2.00000 170 -7.6433 2.00000 171 -7.6368 2.00000 172 -7.5659 2.00000 173 -7.4944 2.00000 174 -7.4833 2.00000 175 -7.4715 2.00000 176 -7.4073 2.00000 177 -7.3891 2.00000 178 -7.2797 2.00000 179 -7.2304 2.00000 180 -7.2118 2.00000 181 -7.1705 2.00000 182 -7.1526 2.00000 183 -7.1176 2.00000 184 -7.0770 2.00000 185 -7.0533 2.00000 186 -7.0438 2.00000 187 -7.0201 2.00000 188 -6.9362 2.00000 189 -6.9332 2.00000 190 -6.8852 2.00000 191 -6.8836 2.00000 192 -6.8142 2.00000 193 -6.8136 2.00000 194 -6.7141 2.00000 195 -6.7126 2.00000 196 -6.6883 2.00000 197 -6.6593 2.00000 198 -6.5290 2.00000 199 -6.4467 2.00000 200 -6.4070 2.00000 201 -6.3533 2.00000 202 -6.3050 2.00000 203 -6.2749 2.00000 204 -6.2172 2.00000 205 -6.1864 2.00000 206 -6.1461 2.00000 207 -6.1055 2.00000 208 -6.0808 2.00000 209 -6.0520 2.00000 210 -6.0453 2.00000 211 -6.0287 2.00000 212 -6.0228 2.00000 213 -6.0163 2.00000 214 -6.0024 2.00000 215 -5.9880 2.00000 216 -5.9848 2.00000 217 -5.9697 2.00000 218 -5.9601 2.00000 219 -5.9253 2.00000 220 -5.9073 2.00000 221 -5.8641 2.00000 222 -5.8614 2.00000 223 -5.8464 2.00000 224 -5.8110 2.00000 225 -5.7884 2.00000 226 -5.7736 2.00000 227 -5.7646 2.00000 228 -5.7538 2.00000 229 -5.7100 2.00000 230 -5.6851 2.00000 231 -5.6787 2.00000 232 -5.6211 2.00000 233 -5.6091 2.00000 234 -5.5006 2.00000 235 -5.4895 2.00000 236 -5.4628 2.00000 237 -5.4006 2.00000 238 -5.3385 2.00000 239 -5.2791 2.00000 240 -5.2716 2.00000 241 -5.1974 2.00000 242 -5.1915 2.00000 243 -5.1715 2.00000 244 -5.1547 2.00000 245 -5.1541 2.00000 246 -5.1164 2.00000 247 -5.1157 2.00000 248 -5.1002 2.00000 249 -5.0809 2.00000 250 -5.0493 2.00000 251 -5.0471 2.00000 252 -5.0150 2.00000 253 -5.0134 2.00000 254 -4.9603 2.00000 255 -4.9208 2.00000 256 -4.9153 2.00000 257 -4.8796 2.00000 258 -4.8754 2.00000 259 -4.8220 2.00000 260 -4.7966 2.00000 261 -4.7731 2.00000 262 -4.7476 2.00000 263 -4.7294 2.00000 264 -4.7032 2.00000 265 -4.6866 2.00000 266 -4.5714 2.00000 267 -4.4605 2.00000 268 -4.3234 2.00000 269 -3.8634 2.00000 270 -3.6993 2.00000 271 -3.6490 2.00000 272 -3.5100 2.00000 273 -3.1570 2.00000 274 -3.0991 2.00000 275 -3.0966 2.00000 276 -3.0736 2.00000 277 -3.0062 2.00000 278 -2.9346 2.00000 279 -2.9321 2.00000 280 -2.9112 2.00000 281 -0.0725 0.00000 282 -0.0386 0.00000 283 0.5450 0.00000 284 0.7168 0.00000 285 0.7493 0.00000 286 0.9027 0.00000 287 0.9253 0.00000 288 1.2302 0.00000 289 1.6146 0.00000 290 1.7091 0.00000 291 1.7240 0.00000 292 1.7767 0.00000 293 1.8680 0.00000 294 1.8926 0.00000 295 1.9785 0.00000 296 2.0867 0.00000 297 2.1210 0.00000 298 2.1466 0.00000 299 2.2290 0.00000 300 2.3504 0.00000 301 2.3763 0.00000 302 2.4224 0.00000 303 2.5153 0.00000 304 2.5604 0.00000 305 2.5899 0.00000 306 2.6388 0.00000 307 2.6929 0.00000 308 2.6955 0.00000 309 2.7764 0.00000 310 2.7994 0.00000 311 2.8320 0.00000 312 2.8983 0.00000 313 2.9233 0.00000 314 3.0051 0.00000 315 3.0287 0.00000 316 3.0915 0.00000 317 3.1724 0.00000 318 3.1741 0.00000 319 3.2211 0.00000 320 3.2321 0.00000 321 3.2402 0.00000 322 3.2643 0.00000 323 3.2784 0.00000 324 3.3640 0.00000 325 3.3998 0.00000 326 3.4252 0.00000 327 3.4601 0.00000 328 3.4818 0.00000 329 3.5349 0.00000 330 3.5941 0.00000 331 3.6103 0.00000 332 3.6509 0.00000 333 3.6671 0.00000 334 3.7351 0.00000 335 3.7610 0.00000 336 3.7620 0.00000 337 3.7797 0.00000 338 3.8059 0.00000 339 3.8071 0.00000 340 3.8197 0.00000 341 3.8748 0.00000 342 3.9108 0.00000 343 3.9120 0.00000 344 3.9406 0.00000 345 3.9745 0.00000 346 4.0516 0.00000 347 4.0595 0.00000 348 4.0962 0.00000 349 4.1168 0.00000 350 4.1250 0.00000 351 4.1666 0.00000 352 4.1735 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.522 -1.096 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.096 -1.334 0.000 0.003 -0.001 0.000 0.003 -0.001 0.000 0.000 -18.264 0.000 -0.000 -17.964 0.000 -0.000 0.001 0.003 0.000 -18.269 0.007 0.000 -17.970 0.007 -0.001 -0.001 -0.000 0.007 -18.261 -0.000 0.007 -17.962 0.000 0.000 -17.964 0.000 -0.000 -17.663 0.000 -0.000 0.001 0.003 0.000 -17.970 0.007 0.000 -17.668 0.007 -0.001 -0.001 -0.000 0.007 -17.962 -0.000 0.007 -17.660 -0.000 -0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 0.000 0.000 0.002 0.000 0.000 0.002 0.000 0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.006 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.020 0.000 -0.048 0.021 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.195 0.000 -0.224 0.086 0.000 0.190 -0.072 0.000 0.000 -0.009 0.008 0.001 0.000 0.000 3.139 0.000 0.000 -1.127 0.000 0.000 0.056 -0.040 0.000 0.000 0.000 0.047 -0.224 0.000 2.596 0.367 0.000 -0.650 -0.295 0.000 0.000 -0.037 0.005 0.008 -0.020 0.086 0.000 0.367 3.171 0.000 -0.295 -1.138 0.000 0.000 -0.015 -0.026 -0.026 0.000 0.000 -1.127 0.000 0.000 1.127 0.000 0.000 -0.048 0.032 0.000 0.000 0.000 -0.048 0.190 0.000 -0.650 -0.295 0.000 0.712 0.225 0.000 0.000 0.029 -0.003 -0.007 0.021 -0.072 0.000 -0.295 -1.138 0.000 0.225 1.115 0.000 0.000 0.012 0.020 0.025 0.000 0.000 0.056 0.000 0.000 -0.048 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.040 0.000 0.000 0.032 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.009 0.000 -0.037 -0.015 0.000 0.029 0.012 0.000 0.000 0.005 -0.001 -0.001 -0.004 0.008 0.000 0.005 -0.026 0.000 -0.003 0.020 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.008 -0.026 0.000 -0.007 0.025 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130478 Edisp (eV): -9.52693 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127414.90697126715.66835************ -0.00000 -0.00000 712.95818 Hartree136421.98180136411.19369************ -0.00000 -0.00000 440.95201 E(xc) -2505.59507 -2509.43607 -2506.59509 0.00000 0.00000 2.15001 Local ************************254709.37983 -0.00000 0.00000 -1103.87015 n-local -683.08483 -691.97163 -680.68641 0.00000 -0.00000 -2.77429 augment 154.45081 170.03458 155.98585 0.00000 0.00000 -2.65625 Kinetic 10155.70818 10374.45814 10178.74385 0.00000 0.00000 -47.22362 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.69810 -11.20502 -8.35970 0.00000 -0.00000 0.41401 ------------------------------------------------------------------------------------- Total -5.48088 -5.88944 -3.42704 0.00000 0.00000 -0.05009 in kB -2.27845 -2.44830 -1.42465 0.00000 0.00000 -0.02082 external pressure = -2.05 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.601E+02 -.346E-11 0.134E+04 0.596E+02 0.203E-12 -.133E+04 0.569E+00 0.000E+00 -.136E+01 0.109E-02 -.178E-11 -.380E-02 -.507E+02 0.372E-11 0.874E+03 0.501E+02 0.679E-12 -.871E+03 0.527E+00 0.000E+00 -.317E+01 0.496E-03 -.754E-12 -.718E-03 0.864E+02 -.659E+02 0.667E+03 -.865E+02 0.654E+02 -.665E+03 0.116E+00 0.421E+00 -.240E+01 0.121E-02 0.146E-02 0.242E-02 0.864E+02 0.659E+02 0.667E+03 -.865E+02 -.654E+02 -.665E+03 0.116E+00 -.421E+00 -.240E+01 0.121E-02 -.146E-02 0.242E-02 -.827E+02 -.326E-12 0.774E+03 0.823E+02 -.296E-12 -.773E+03 0.334E+00 0.000E+00 -.611E+00 -.441E-03 -.169E-11 -.379E-03 -.603E+02 -.225E-11 0.135E+04 0.590E+02 -.147E-12 -.134E+04 0.129E+01 0.000E+00 -.255E+01 -.326E-03 0.841E-12 -.982E-03 -.568E+01 -.441E+02 0.135E+04 0.682E+01 0.446E+02 -.135E+04 -.105E+01 -.437E+00 -.307E+01 -.826E-03 -.121E-02 -.122E-02 -.568E+01 0.441E+02 0.135E+04 0.682E+01 -.446E+02 -.135E+04 -.105E+01 0.437E+00 -.307E+01 -.826E-03 0.121E-02 -.122E-02 -.469E+01 0.211E+02 0.230E+03 0.441E+01 -.205E+02 -.229E+03 0.287E+00 -.631E+00 -.107E+01 0.619E-04 0.295E-03 -.263E-03 -.469E+01 -.211E+02 0.230E+03 0.441E+01 0.205E+02 -.229E+03 0.287E+00 0.631E+00 -.107E+01 0.619E-04 -.295E-03 -.263E-03 -.141E+02 0.639E+01 -.130E+03 0.140E+02 -.578E+01 0.132E+03 0.897E-01 -.612E+00 -.190E+01 -.929E-04 0.214E-03 0.669E-03 -.141E+02 -.639E+01 -.130E+03 0.140E+02 0.578E+01 0.132E+03 0.897E-01 0.612E+00 -.190E+01 -.929E-04 -.214E-03 0.669E-03 0.113E+02 -.437E-12 -.152E+03 -.116E+02 0.946E-13 0.153E+03 0.305E+00 0.000E+00 -.153E+01 -.712E-04 -.806E-12 0.604E-03 0.539E+01 -.115E-11 -.136E+03 -.503E+01 0.429E-12 0.137E+03 -.371E+00 0.000E+00 -.121E+01 0.123E-03 0.135E-12 0.150E-02 -.676E+00 0.197E+02 -.151E+03 0.412E+00 -.196E+02 0.153E+03 0.255E+00 -.143E+00 -.189E+01 0.336E-04 0.437E-03 0.116E-02 -.676E+00 -.197E+02 -.151E+03 0.412E+00 0.196E+02 0.153E+03 0.255E+00 0.143E+00 -.189E+01 0.336E-04 -.437E-03 0.116E-02 0.598E+01 0.274E+02 0.778E+02 -.620E+01 -.294E+02 -.738E+02 0.244E+00 0.202E+01 -.409E+01 -.164E-02 0.386E-03 0.228E-02 0.598E+01 -.274E+02 0.778E+02 -.620E+01 0.294E+02 -.738E+02 0.244E+00 -.202E+01 -.409E+01 -.164E-02 -.386E-03 0.228E-02 -.246E+01 0.132E+02 0.109E+03 0.381E+01 -.139E+02 -.108E+03 -.133E+01 0.677E+00 -.541E+00 0.180E-03 0.111E-02 0.198E-02 -.246E+01 -.132E+02 0.109E+03 0.381E+01 0.139E+02 -.108E+03 -.133E+01 -.677E+00 -.541E+00 0.180E-03 -.111E-02 0.198E-02 0.223E+02 0.434E+02 -.858E+03 -.207E+02 -.439E+02 0.865E+03 -.164E+01 0.510E+00 -.691E+01 -.162E-02 -.123E-02 -.193E-02 0.223E+02 -.434E+02 -.858E+03 -.207E+02 0.439E+02 0.865E+03 -.164E+01 -.510E+00 -.691E+01 -.162E-02 0.123E-02 -.193E-02 -.829E+01 0.161E+02 -.845E+03 0.908E+01 -.148E+02 0.853E+03 -.825E+00 -.135E+01 -.778E+01 0.111E-02 -.196E-02 0.264E-04 -.829E+01 -.161E+02 -.845E+03 0.908E+01 0.148E+02 0.853E+03 -.825E+00 0.135E+01 -.778E+01 0.111E-02 0.196E-02 0.264E-04 0.115E+02 0.231E-11 0.866E+03 -.114E+02 0.217E-12 -.866E+03 -.161E+00 0.000E+00 0.123E+00 -.121E-02 -.399E-12 -.232E-02 -.635E+02 0.341E-11 0.288E+03 0.636E+02 0.589E-12 -.287E+03 -.117E+00 0.000E+00 -.788E+00 0.224E-02 0.967E-12 -.961E-03 -.486E+02 -.546E+02 0.622E+03 0.490E+02 0.549E+02 -.621E+03 -.343E+00 -.234E+00 -.698E+00 -.153E-02 0.221E-03 -.514E-04 -.486E+02 0.546E+02 0.622E+03 0.490E+02 -.549E+02 -.621E+03 -.343E+00 0.234E+00 -.698E+00 -.153E-02 -.221E-03 -.514E-04 0.126E+02 -.107E-11 0.100E+04 -.121E+02 -.167E-12 -.100E+04 -.608E+00 0.000E+00 0.559E+00 -.119E-02 0.109E-11 0.181E-02 0.282E+02 0.153E-11 0.110E+04 -.287E+02 -.857E-13 -.110E+04 0.552E+00 0.000E+00 0.610E+00 -.124E-02 0.826E-12 -.129E-02 0.483E+02 -.328E+02 0.110E+04 -.489E+02 0.332E+02 -.110E+04 0.535E+00 -.396E+00 0.102E+01 0.107E-02 -.601E-03 -.354E-03 0.483E+02 0.328E+02 0.110E+04 -.489E+02 -.332E+02 -.110E+04 0.535E+00 0.396E+00 0.102E+01 0.107E-02 0.601E-03 -.354E-03 -.146E+03 -.134E+03 -.143E+03 0.172E+03 0.162E+03 0.161E+03 -.264E+02 -.280E+02 -.184E+02 -.356E-03 0.907E-03 0.260E-02 -.146E+03 0.134E+03 -.143E+03 0.172E+03 -.162E+03 0.161E+03 -.264E+02 0.280E+02 -.184E+02 -.356E-03 -.907E-03 0.260E-02 -.128E+03 0.245E+03 -.304E+02 0.155E+03 -.281E+03 0.361E+02 -.273E+02 0.357E+02 -.579E+01 -.539E-03 0.108E-02 0.173E-02 -.128E+03 -.245E+03 -.304E+02 0.155E+03 0.281E+03 0.361E+02 -.273E+02 -.357E+02 -.579E+01 -.539E-03 -.108E-02 0.173E-02 0.234E+03 0.656E+02 -.131E+03 -.276E+03 -.725E+02 0.146E+03 0.425E+02 0.684E+01 -.159E+02 0.691E-03 0.129E-02 0.163E-02 0.234E+03 -.656E+02 -.131E+03 -.276E+03 0.725E+02 0.146E+03 0.425E+02 -.684E+01 -.159E+02 0.691E-03 -.129E-02 0.163E-02 -.877E+02 -.200E+03 -.847E+02 0.102E+03 0.238E+03 0.961E+02 -.139E+02 -.382E+02 -.115E+02 -.107E-02 -.123E-02 0.111E-02 -.877E+02 0.200E+03 -.847E+02 0.102E+03 -.238E+03 0.961E+02 -.139E+02 0.382E+02 -.115E+02 -.107E-02 0.123E-02 0.111E-02 -.545E+02 0.216E+03 -.578E+02 0.613E+02 -.256E+03 0.690E+02 -.685E+01 0.402E+02 -.113E+02 -.201E-03 0.125E-02 0.327E-02 -.545E+02 -.216E+03 -.578E+02 0.613E+02 0.256E+03 0.690E+02 -.685E+01 -.402E+02 -.113E+02 -.201E-03 -.125E-02 0.327E-02 0.199E+03 -.389E+02 0.116E+02 -.236E+03 0.514E+02 -.448E+01 0.372E+02 -.126E+02 -.711E+01 0.110E-03 0.919E-03 0.191E-02 0.199E+03 0.389E+02 0.116E+02 -.236E+03 -.514E+02 -.448E+01 0.372E+02 0.126E+02 -.711E+01 0.110E-03 -.919E-03 0.191E-02 0.166E+02 -.185E+02 0.611E+03 -.220E+02 0.289E+02 -.644E+03 0.529E+01 -.104E+02 0.329E+02 0.535E-04 0.402E-03 0.169E-02 0.166E+02 0.185E+02 0.611E+03 -.220E+02 -.289E+02 -.644E+03 0.529E+01 0.104E+02 0.329E+02 0.535E-04 -.402E-03 0.169E-02 -.690E+02 0.176E+02 0.654E+03 0.770E+02 -.165E+02 -.695E+03 -.799E+01 -.117E+01 0.413E+02 -.335E-03 0.119E-02 -.196E-04 -.690E+02 -.176E+02 0.654E+03 0.770E+02 0.165E+02 -.695E+03 -.799E+01 0.117E+01 0.413E+02 -.335E-03 -.119E-02 -.196E-04 0.128E+03 0.616E-12 -.170E+03 -.916E+02 0.721E-12 0.185E+03 -.365E+02 0.000E+00 -.155E+02 -.174E-02 -.876E-13 0.424E-02 -.372E+02 0.434E+02 0.629E+03 0.595E+02 -.261E+02 -.635E+03 -.223E+02 -.174E+02 0.580E+01 0.191E-03 0.315E-03 -.176E-02 -.372E+02 -.434E+02 0.629E+03 0.595E+02 0.261E+02 -.635E+03 -.223E+02 0.174E+02 0.580E+01 0.191E-03 -.315E-03 -.176E-02 -.188E+03 -.112E+03 -.224E+03 0.211E+03 0.110E+03 0.260E+03 -.225E+02 0.254E+01 -.366E+02 0.252E-03 0.160E-03 0.233E-02 -.188E+03 0.112E+03 -.224E+03 0.211E+03 -.110E+03 0.260E+03 -.225E+02 -.254E+01 -.366E+02 0.252E-03 -.160E-03 0.233E-02 -.181E+02 0.157E+03 -.307E+03 -.110E+02 -.149E+03 0.332E+03 0.291E+02 -.743E+01 -.249E+02 0.184E-02 0.964E-03 0.340E-02 -.181E+02 -.157E+03 -.307E+03 -.110E+02 0.149E+03 0.332E+03 0.291E+02 0.743E+01 -.249E+02 0.184E-02 -.964E-03 0.340E-02 0.489E+02 0.678E+02 0.539E+03 -.591E+02 -.430E+02 -.555E+03 0.102E+02 -.248E+02 0.158E+02 -.239E-04 0.619E-03 0.663E-03 0.489E+02 -.678E+02 0.539E+03 -.591E+02 0.430E+02 -.555E+03 0.102E+02 0.248E+02 0.158E+02 -.239E-04 -.619E-03 0.663E-03 0.720E+02 -.250E+03 -.644E+03 -.820E+02 0.284E+03 0.632E+03 0.100E+02 -.344E+02 0.120E+02 -.528E-03 0.254E-03 0.797E-03 0.720E+02 0.250E+03 -.644E+03 -.820E+02 -.284E+03 0.632E+03 0.100E+02 0.344E+02 0.120E+02 -.528E-03 -.254E-03 0.797E-03 0.133E+03 0.288E+03 -.750E+03 -.149E+03 -.321E+03 0.744E+03 0.161E+02 0.336E+02 0.609E+01 -.281E-02 -.390E-02 0.816E-03 0.133E+03 -.288E+03 -.750E+03 -.149E+03 0.321E+03 0.744E+03 0.161E+02 -.336E+02 0.609E+01 -.281E-02 0.390E-02 0.816E-03 -.263E+03 0.218E+02 -.655E+03 0.299E+03 -.168E+02 0.641E+03 -.362E+02 -.499E+01 0.133E+02 0.185E-02 0.161E-03 0.364E-03 -.263E+03 -.218E+02 -.655E+03 0.299E+03 0.168E+02 0.641E+03 -.362E+02 0.499E+01 0.133E+02 0.185E-02 -.161E-03 0.364E-03 0.186E+03 -.196E+03 -.721E+03 -.207E+03 0.224E+03 0.712E+03 0.210E+02 -.278E+02 0.830E+01 -.536E-03 0.189E-02 0.297E-03 0.186E+03 0.196E+03 -.721E+03 -.207E+03 -.224E+03 0.712E+03 0.210E+02 0.278E+02 0.830E+01 -.536E-03 -.189E-02 0.297E-03 0.131E+03 0.221E+03 -.659E+03 -.147E+03 -.247E+03 0.648E+03 0.168E+02 0.265E+02 0.110E+02 -.965E-03 -.151E-02 0.166E-02 0.131E+03 -.221E+03 -.659E+03 -.147E+03 0.247E+03 0.648E+03 0.168E+02 -.265E+02 0.110E+02 -.965E-03 0.151E-02 0.166E-02 -.280E+03 0.566E+02 -.750E+03 0.320E+03 -.641E+02 0.745E+03 -.401E+02 0.748E+01 0.480E+01 0.335E-02 -.159E-03 0.748E-03 -.280E+03 -.566E+02 -.750E+03 0.320E+03 0.641E+02 0.745E+03 -.401E+02 -.748E+01 0.480E+01 0.335E-02 0.159E-03 0.748E-03 0.125E+01 0.487E+02 -.125E+04 0.320E+01 -.474E+02 0.131E+04 -.447E+01 -.132E+01 -.531E+02 -.739E-03 -.163E-03 -.308E-02 0.125E+01 -.487E+02 -.125E+04 0.320E+01 0.474E+02 0.131E+04 -.447E+01 0.132E+01 -.531E+02 -.739E-03 0.163E-03 -.308E-02 0.348E+02 0.194E+02 -.125E+04 -.425E+02 -.201E+02 0.130E+04 0.769E+01 0.668E+00 -.536E+02 -.746E-03 -.628E-03 0.126E-02 0.348E+02 -.194E+02 -.125E+04 -.425E+02 0.201E+02 0.130E+04 0.769E+01 -.668E+00 -.536E+02 -.746E-03 0.628E-03 0.126E-02 -.126E+03 -.382E-12 -.588E+03 0.950E+02 0.168E-11 0.570E+03 0.314E+02 0.000E+00 0.181E+02 0.123E-02 0.417E-12 -.183E-02 0.138E+03 -.137E-11 -.259E+03 -.103E+03 0.384E-11 0.268E+03 -.356E+02 0.000E+00 -.843E+01 0.234E-03 -.200E-11 0.169E-02 -.146E+03 0.651E-12 -.570E+03 0.116E+03 -.362E-12 0.559E+03 0.304E+02 0.000E+00 0.110E+02 -.149E-02 -.164E-11 0.114E-02 -.139E+01 -.646E+02 0.901E+03 -.673E+01 0.970E+02 -.907E+03 0.813E+01 -.324E+02 0.576E+01 -.775E-03 -.772E-03 -.112E-02 -.139E+01 0.646E+02 0.901E+03 -.673E+01 -.970E+02 -.907E+03 0.813E+01 0.324E+02 0.576E+01 -.775E-03 0.772E-03 -.112E-02 0.123E+03 -.129E+03 -.567E+03 -.122E+03 0.128E+03 0.529E+03 -.108E+01 0.101E+01 0.383E+02 0.571E-03 -.101E-02 -.675E-03 0.123E+03 0.129E+03 -.567E+03 -.122E+03 -.128E+03 0.529E+03 -.108E+01 -.101E+01 0.383E+02 0.571E-03 0.101E-02 -.675E-03 0.101E+03 0.166E+03 -.545E+03 -.109E+03 -.167E+03 0.510E+03 0.800E+01 0.120E+01 0.353E+02 0.773E-04 0.664E-03 0.274E-02 0.101E+03 -.166E+03 -.545E+03 -.109E+03 0.167E+03 0.510E+03 0.800E+01 -.120E+01 0.353E+02 0.773E-04 -.664E-03 0.274E-02 0.149E+02 0.623E+01 0.862E+03 0.580E+01 0.354E+01 -.838E+03 -.207E+02 -.975E+01 -.241E+02 0.450E-03 0.782E-04 -.922E-03 0.149E+02 -.623E+01 0.862E+03 0.580E+01 -.354E+01 -.838E+03 -.207E+02 0.975E+01 -.241E+02 0.450E-03 -.782E-04 -.922E-03 0.612E+02 -.114E-12 0.274E+03 -.382E+02 -.105E-12 -.242E+03 -.230E+02 0.000E+00 -.320E+02 0.118E-03 0.242E-12 0.120E-02 -.135E+03 -.729E-12 -.948E+03 0.140E+03 -.281E-12 0.908E+03 -.488E+01 0.000E+00 0.397E+02 -.105E-01 -.146E-11 -.168E-02 0.416E+02 -.119E-12 0.874E+02 -.435E+02 0.960E-13 -.957E+02 0.185E+01 0.000E+00 0.830E+01 -.238E-03 -.569E-14 -.973E-04 0.896E+02 0.982E-13 -.924E+02 -.967E+02 0.117E-12 0.971E+02 0.709E+01 0.000E+00 -.466E+01 -.305E-03 0.398E-13 0.673E-03 0.535E+02 0.969E+01 0.149E+03 -.594E+02 -.986E+01 -.153E+03 0.579E+01 0.151E+00 0.375E+01 0.984E-04 0.105E-03 -.302E-03 0.535E+02 -.969E+01 0.149E+03 -.594E+02 0.986E+01 -.153E+03 0.579E+01 -.151E+00 0.375E+01 0.984E-04 -.105E-03 -.302E-03 -.114E+01 0.529E+02 0.310E+02 0.947E+00 -.582E+02 -.258E+02 0.165E+00 0.523E+01 -.518E+01 0.122E-03 0.378E-04 -.109E-03 -.114E+01 -.529E+02 0.310E+02 0.947E+00 0.582E+02 -.258E+02 0.165E+00 -.523E+01 -.518E+01 0.122E-03 -.378E-04 -.109E-03 -.421E+02 -.696E+01 0.732E+02 0.448E+02 0.534E+01 -.808E+02 -.274E+01 0.167E+01 0.758E+01 -.349E-04 0.145E-03 0.491E-03 -.421E+02 0.696E+01 0.732E+02 0.448E+02 -.534E+01 -.808E+02 -.274E+01 -.167E+01 0.758E+01 -.349E-04 -.145E-03 0.491E-03 0.202E+02 -.446E+02 -.189E+02 -.272E+02 0.480E+02 0.184E+02 0.706E+01 -.339E+01 0.500E+00 0.162E-03 -.367E-04 0.356E-03 0.202E+02 0.446E+02 -.189E+02 -.272E+02 -.480E+02 0.184E+02 0.706E+01 0.339E+01 0.500E+00 0.162E-03 0.367E-04 0.356E-03 -.632E+02 0.267E+02 -.687E+02 0.709E+02 -.257E+02 0.707E+02 -.776E+01 -.106E+01 -.197E+01 0.535E-03 0.214E-03 0.568E-03 -.632E+02 -.267E+02 -.687E+02 0.709E+02 0.257E+02 0.707E+02 -.776E+01 0.106E+01 -.197E+01 0.535E-03 -.214E-03 0.568E-03 -.542E+01 0.510E+02 0.530E+02 0.484E+01 -.548E+02 -.604E+02 0.616E+00 0.377E+01 0.734E+01 0.231E-05 -.141E-03 -.382E-04 -.542E+01 -.510E+02 0.530E+02 0.484E+01 0.548E+02 -.604E+02 0.616E+00 -.377E+01 0.734E+01 0.231E-05 0.141E-03 -.382E-04 0.854E+01 0.886E+02 0.976E+02 -.860E+01 -.966E+02 -.990E+02 0.729E-01 0.787E+01 0.133E+01 -.101E-03 -.863E-06 -.212E-04 0.854E+01 -.886E+02 0.976E+02 -.860E+01 0.966E+02 -.990E+02 0.729E-01 -.787E+01 0.133E+01 -.101E-03 0.863E-06 -.212E-04 -.151E+02 0.279E+01 0.141E+02 0.186E+02 -.158E+01 -.808E+01 -.349E+01 -.122E+01 -.597E+01 -.768E-04 0.124E-03 0.182E-03 -.151E+02 -.279E+01 0.141E+02 0.186E+02 0.158E+01 -.808E+01 -.349E+01 0.122E+01 -.597E+01 -.768E-04 -.124E-03 0.182E-03 -.359E+02 0.372E-12 -.218E+03 0.368E+02 0.261E-12 0.226E+03 -.870E+00 0.000E+00 -.849E+01 -.111E-03 0.171E-12 0.570E-05 -.933E+02 -.214E-12 -.541E+02 0.101E+03 0.250E-12 0.505E+02 -.775E+01 0.000E+00 0.361E+01 -.649E-03 0.119E-12 0.694E-03 0.440E+02 0.443E-13 0.528E+02 -.468E+02 0.246E-12 -.604E+02 0.277E+01 0.000E+00 0.762E+01 0.108E-03 -.231E-12 0.344E-03 -.392E+02 0.212E-13 -.180E+03 0.401E+02 -.578E-13 0.187E+03 -.848E+00 0.000E+00 -.699E+01 -.413E-03 -.229E-12 -.444E-03 0.933E+02 -.814E-13 -.116E+03 -.100E+03 0.184E-11 0.121E+03 0.666E+01 0.000E+00 -.523E+01 0.719E-04 -.214E-12 0.182E-03 -.106E+03 -.101E-12 -.552E+02 0.114E+03 -.141E-13 0.516E+02 -.772E+01 0.000E+00 0.357E+01 -.322E-03 -.199E-12 0.134E-03 -.505E+02 0.220E+02 0.965E+02 0.556E+02 -.244E+02 -.927E+02 -.507E+01 0.235E+01 -.381E+01 -.163E-03 -.109E-03 -.139E-03 -.505E+02 -.220E+02 0.965E+02 0.556E+02 0.244E+02 -.927E+02 -.507E+01 -.235E+01 -.381E+01 -.163E-03 0.109E-03 -.139E-03 0.200E+02 0.491E+02 0.193E+03 -.221E+02 -.553E+02 -.197E+03 0.210E+01 0.611E+01 0.398E+01 -.443E-04 -.199E-04 -.117E-03 0.200E+02 -.491E+02 0.193E+03 -.221E+02 0.553E+02 -.197E+03 0.210E+01 -.611E+01 0.398E+01 -.443E-04 0.199E-04 -.117E-03 0.629E+02 -.192E+02 -.164E+03 -.696E+02 0.174E+02 0.169E+03 0.670E+01 0.188E+01 -.431E+01 0.502E-03 0.432E-04 -.281E-03 0.629E+02 0.192E+02 -.164E+03 -.696E+02 -.174E+02 0.169E+03 0.670E+01 -.188E+01 -.431E+01 0.502E-03 -.432E-04 -.281E-03 -.918E+01 -.464E+02 -.163E+03 0.149E+02 0.498E+02 0.167E+03 -.571E+01 -.341E+01 -.392E+01 -.189E-03 -.292E-03 -.320E-03 -.918E+01 0.464E+02 -.163E+03 0.149E+02 -.498E+02 0.167E+03 -.571E+01 0.341E+01 -.392E+01 -.189E-03 0.292E-03 -.320E-03 0.434E+02 0.151E+02 -.191E+03 -.479E+02 -.125E+02 0.198E+03 0.444E+01 -.268E+01 -.635E+01 -.183E-03 0.164E-03 0.297E-03 0.434E+02 -.151E+02 -.191E+03 -.479E+02 0.125E+02 0.198E+03 0.444E+01 0.268E+01 -.635E+01 -.183E-03 -.164E-03 0.297E-03 -.116E+02 0.500E+02 -.132E+03 0.172E+02 -.531E+02 0.135E+03 -.559E+01 0.317E+01 -.210E+01 0.392E-03 -.110E-03 0.499E-03 -.116E+02 -.500E+02 -.132E+03 0.172E+02 0.531E+02 0.135E+03 -.559E+01 -.317E+01 -.210E+01 0.392E-03 0.110E-03 0.499E-03 0.174E+02 0.696E+02 0.167E+03 -.187E+02 -.772E+02 -.169E+03 0.125E+01 0.757E+01 0.170E+01 0.917E-04 -.133E-03 -.188E-03 0.174E+02 -.696E+02 0.167E+03 -.187E+02 0.772E+02 -.169E+03 0.125E+01 -.757E+01 0.170E+01 0.917E-04 0.133E-03 -.188E-03 0.455E+02 -.368E+02 0.198E+03 -.500E+02 0.417E+02 -.202E+03 0.439E+01 -.489E+01 0.437E+01 0.132E-03 -.369E-04 -.241E-03 0.455E+02 0.368E+02 0.198E+03 -.500E+02 -.417E+02 -.202E+03 0.439E+01 0.489E+01 0.437E+01 0.132E-03 0.369E-04 -.241E-03 -.169E+02 -.170E-12 0.146E+03 0.197E+02 -.329E-13 -.153E+03 -.276E+01 0.000E+00 0.677E+01 0.126E-03 0.731E-13 -.556E-04 0.651E+02 -.545E-12 -.205E+03 -.726E+02 -.499E-13 0.209E+03 0.758E+01 0.000E+00 -.381E+01 -.108E-03 -.285E-12 -.241E-03 0.848E+02 0.343E-12 0.520E+02 -.931E+02 -.254E-13 -.525E+02 0.823E+01 0.000E+00 0.556E+00 0.161E-03 0.183E-13 0.167E-03 -.801E+02 0.478E-13 -.211E+03 0.863E+02 -.474E-13 0.216E+03 -.626E+01 0.000E+00 -.575E+01 0.200E-03 -.222E-12 0.284E-03 ----------------------------------------------------------------------------------------------- 0.663E+02 -.910E-11 0.130E+03 -.270E-12 -.220E-12 -.230E-11 -.663E+02 0.000E+00 -.130E+03 -.161E-01 -.199E-11 0.535E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.95636 8.02780 1.53452 -0.002557 0.000000 0.000499 4.45756 8.02780 4.06957 0.004661 0.000000 0.007636 5.58704 13.20120 4.56995 0.000885 0.003932 0.000708 5.58704 2.85440 4.56995 0.000885 -0.003932 0.000708 0.02030 0.00000 4.20430 -0.000746 0.000000 0.000272 3.41156 0.00000 1.34602 -0.002451 0.000000 0.001951 2.87391 4.94971 2.17700 -0.002378 -0.001321 0.004213 2.87391 11.10589 2.17700 -0.002378 0.001321 0.004213 8.87641 12.17413 3.26135 -0.008685 0.006600 0.012031 8.87641 3.88147 3.26135 -0.008685 -0.006600 0.012031 1.39816 12.19664 7.98075 0.011439 -0.000994 -0.001367 1.39816 3.85896 7.98075 0.011439 0.000994 -0.001367 8.39216 0.00000 8.23150 -0.005305 0.000000 -0.005493 3.45934 8.02780 7.97152 -0.004083 0.000000 -0.007050 6.17039 11.79246 8.21142 0.003590 -0.004429 -0.007474 6.17039 4.26314 8.21142 0.003590 0.004429 -0.007474 8.53452 13.35010 6.15909 0.009258 0.009323 -0.010315 8.53452 2.70550 6.15909 0.009258 -0.009323 -0.010315 3.78848 10.75305 5.93785 0.004432 -0.001707 0.009096 3.78848 5.30255 5.93785 0.004432 0.001707 0.009096 8.52341 13.28399 9.90411 -0.004877 0.009425 0.012915 8.52341 2.77161 9.90411 -0.004877 -0.009425 0.012915 3.57032 10.76213 9.81409 -0.002819 -0.015877 -0.021698 3.57032 5.29347 9.81409 -0.002819 0.015877 -0.021698 1.38032 8.02780 2.76856 0.000906 0.000000 0.003504 7.55627 8.02780 4.89696 0.003628 0.000000 -0.005026 2.76447 14.11943 3.69413 -0.004665 -0.002273 -0.004197 2.76447 1.93617 3.69413 -0.004665 0.002273 -0.004197 6.44785 0.00000 2.00575 0.003549 0.000000 -0.002616 0.40746 0.00000 1.02697 -0.003083 0.000000 -0.007799 5.69152 5.71249 1.17295 0.000528 0.004712 -0.005778 5.69152 10.34311 1.17295 0.000528 -0.004712 -0.005778 4.76634 11.64564 6.59713 -0.010956 0.004989 0.002443 4.76634 4.40996 6.59713 -0.010956 -0.004989 0.002443 9.50339 12.28174 6.44705 -0.023460 0.012271 -0.001830 9.50339 3.77386 6.44705 -0.023460 -0.012271 -0.001830 7.19474 13.04466 6.66326 0.012727 -0.000702 0.011438 7.19474 3.01094 6.66326 0.012727 0.000702 0.011438 9.03044 14.68060 6.61122 -0.004544 -0.007672 0.014676 9.03044 1.37500 6.61122 -0.004544 0.007672 0.014676 3.94776 9.35477 6.39331 -0.012843 -0.003767 -0.006114 3.94776 6.70083 6.39331 -0.012843 0.003767 -0.006114 2.38580 11.24111 6.19047 0.028364 -0.010883 0.002429 2.38580 4.81449 6.19047 0.028364 0.010883 0.002429 8.42330 13.47701 4.63186 0.001672 -0.016208 -0.021071 8.42330 2.57859 4.63186 0.001672 0.016208 -0.021071 4.03767 10.78419 4.45874 -0.004685 -0.003448 -0.001614 4.03767 5.27141 4.45874 -0.004685 0.003448 -0.001614 1.47750 8.02780 7.12917 -0.000778 0.000000 -0.000055 7.80857 10.48576 3.18871 0.019440 0.002070 -0.005489 7.80857 5.56984 3.18871 0.019440 -0.002070 -0.005489 2.08840 14.03423 7.10953 0.006081 0.005120 0.003194 2.08840 2.02137 7.10953 0.006081 -0.005120 0.003194 7.32570 10.12236 7.51196 -0.015661 0.004387 0.007441 7.32570 5.93324 7.51196 -0.015661 -0.004387 0.007441 0.80740 10.99467 4.00960 -0.002026 0.003135 -0.008608 0.80740 5.06093 4.00960 -0.002026 -0.003135 -0.008608 2.98197 11.99409 9.15595 -0.008308 0.001308 -0.001257 2.98197 4.06151 9.15595 -0.008308 -0.001308 -0.001257 7.74976 12.06903 9.43668 0.000117 0.001877 -0.008655 7.74976 3.98657 9.43668 0.000117 -0.001877 -0.008655 0.24627 13.24533 9.21267 -0.007839 0.003913 -0.011058 0.24627 2.81027 9.21267 -0.007839 -0.003913 -0.011058 7.77273 14.50783 9.38057 0.009820 -0.005566 -0.018005 7.77273 1.54777 9.38057 0.009820 0.005566 -0.018005 2.85540 9.56808 9.14819 0.008951 0.010690 0.001898 2.85540 6.48752 9.14819 0.008951 -0.010690 0.001898 5.00724 10.70679 9.42505 0.003396 -0.004090 -0.001010 5.00724 5.34881 9.42505 0.003396 0.004090 -0.001010 8.64279 13.32985 11.33805 0.002089 -0.004444 0.027507 8.64279 2.72575 11.33805 0.002089 0.004444 0.027507 3.36360 10.74399 11.23506 -0.003197 -0.001716 0.020177 3.36360 5.31161 11.23506 -0.003197 0.001716 0.020177 5.35763 8.02780 8.68016 0.002614 0.000000 -0.000139 6.51234 0.00000 7.33187 -0.004531 0.000000 -0.001229 0.74171 0.00000 8.82225 -0.006056 0.000000 -0.006646 0.58576 2.95835 2.00711 -0.000824 0.001605 -0.001414 0.58576 13.09725 2.00711 -0.000824 -0.001605 -0.001414 5.28570 13.62385 8.71371 0.004427 -0.004245 0.005797 5.28570 2.43175 8.71371 0.004427 0.004245 0.005797 0.43071 10.39392 8.63551 -0.002134 0.000479 -0.004397 0.43071 5.66168 8.63551 -0.002134 -0.000479 -0.004397 7.28188 3.11932 2.07377 0.011963 0.000929 0.009102 7.28188 12.93628 2.07377 0.011963 -0.000929 0.009102 5.33265 0.00000 4.82122 0.002811 0.000000 0.002670 0.91204 0.00000 11.40750 0.003688 0.000000 0.015773 1.24294 8.02780 6.18927 -0.003284 0.000000 -0.005890 0.65061 8.02780 7.63973 -0.001216 0.000000 0.009587 6.95873 10.44658 2.64424 -0.005823 0.000867 0.003133 6.95873 5.60902 2.64424 -0.005823 -0.000867 0.003133 7.77016 9.76796 3.88209 -0.001747 -0.006013 0.003091 7.77016 6.28764 3.88209 -0.001747 0.006013 0.003091 2.38905 13.84533 6.19861 0.000979 -0.004525 -0.001897 2.38905 2.21027 6.19861 0.000979 0.004525 -0.001897 1.19896 14.45694 7.01084 -0.002399 -0.001640 0.000942 1.19896 1.59866 7.01084 -0.002399 0.001640 0.000942 8.28010 10.24064 7.72565 0.022633 0.009048 0.006032 8.28010 5.81496 7.72565 0.022633 -0.009048 0.006032 7.27605 9.68302 6.64284 0.007666 -0.000989 -0.008321 7.27605 6.37258 6.64284 0.007666 0.000989 -0.008321 0.80442 10.02206 3.85467 -0.001441 -0.005972 -0.001213 0.80442 6.03354 3.85467 -0.001441 0.005972 -0.001213 1.32121 11.14879 4.86982 0.001829 0.007047 0.008989 1.32121 4.90681 4.86982 0.001829 -0.007047 0.008989 5.47778 8.02780 9.64386 -0.000253 0.000000 0.000500 6.24186 8.02780 8.28449 0.005230 0.000000 -0.012865 6.16223 0.00000 6.41610 0.003058 0.000000 -0.003011 0.87941 0.00000 9.82132 0.000253 0.000000 0.013991 5.73702 0.00000 7.91737 0.002539 0.000000 0.004799 1.62260 0.00000 8.42068 0.007841 0.000000 -0.000434 1.34375 2.59912 2.57706 0.001561 -0.000723 -0.000362 1.34375 13.45648 2.57706 0.001561 0.000723 -0.000362 0.31326 2.14671 1.49569 -0.001058 -0.002582 -0.002843 0.31326 13.90889 1.49569 -0.001058 0.002582 -0.002843 4.49945 13.40878 9.26017 -0.002290 -0.002991 -0.001228 4.49945 2.64682 9.26017 -0.002290 0.002991 -0.001228 6.00261 14.05853 9.24698 -0.006052 -0.003586 -0.004755 6.00261 1.99707 9.24698 -0.006052 0.003586 -0.004755 9.51934 10.70742 9.41155 -0.002639 -0.000192 0.003119 9.51934 5.34818 9.41155 -0.002639 0.000192 0.003119 1.27126 9.92758 8.97063 0.003526 -0.000103 0.001782 1.27126 6.12802 8.97063 0.003526 0.000103 0.001782 7.10942 2.17270 1.84327 -0.007903 -0.006844 -0.000522 7.10942 13.88290 1.84327 -0.007903 0.006844 -0.000522 6.72364 3.71432 1.51693 -0.007799 0.001387 -0.004145 6.72364 12.34128 1.51693 -0.007799 -0.001387 -0.004145 5.68528 0.00000 3.88581 -0.002038 0.000000 0.006324 0.05665 0.00000 11.86895 -0.009891 0.000000 -0.009957 4.35900 0.00000 4.73378 -0.006775 0.000000 0.001427 1.60990 0.00000 12.07917 -0.024376 0.000000 -0.011760 ----------------------------------------------------------------------------------- total drift: 0.000149 -0.000000 0.023023 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4805699836 eV energy without entropy= -680.4805699836 energy(sigma->0) = -680.48056998 d Force = 0.3160465E-03[ 0.142E-03, 0.491E-03] d Energy = 0.3420917E-03-0.260E-04 d Force =-0.1406019E+01[-0.140E+01,-0.141E+01] d Ewald =-0.1406019E+01 0.567E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000342 1 .order -0.000316 -0.000491 -0.000142 (g-gl).g = 0.219E-02 g.g = 0.214E-02 gl.gl = 0.248E-02 g(Force) = 0.214E-02 g(Stress)= 0.000E+00 ortho =-0.277E-03 gamma = 0.88469 trial = 0.25863 opt step = 0.36356 (harmonic = 0.36356) maximal distance =0.00245682 next E = -680.480573 (d E = -0.00034) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1330717E-04 (-0.1999779E-02) number of electron 559.9999999 magnetization augmentation part 34.9620819 magnetization free energy = -0.670953624584E+03 energy without entropy= -0.670953624584E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3873071E-04 (-0.4426091E-04) number of electron 559.9999999 magnetization augmentation part 34.9621607 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0149 1.0149 free energy = -0.670953663315E+03 energy without entropy= -0.670953663315E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.1780769E-05 (-0.8730371E-06) number of electron 559.9999999 magnetization augmentation part 34.9621607 magnetization free energy = -0.670953661534E+03 energy without entropy= -0.670953661534E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1061 2 -39.8137 3 -39.5743 4 -39.5743 5 -39.9159 6 -40.5804 7 -40.4939 8 -40.4939 9 -44.2061 10 -44.2061 11 -42.4025 12 -42.4025 13 -42.3420 14 -42.3776 15 -42.3189 16 -42.3189 17 -99.0773 18 -99.0773 19 -98.7274 20 -98.7274 21 -97.1051 22 -97.1051 23 -97.2252 24 -97.2252 25 -98.1625 26 -98.3609 27 -98.1809 28 -98.1809 29 -98.0939 30 -97.5070 31 -98.1315 32 -98.1315 33 -78.2719 34 -78.2719 35 -78.5302 36 -78.5302 37 -78.5224 38 -78.5224 39 -78.6876 40 -78.6876 41 -78.2735 42 -78.2735 43 -78.4091 44 -78.4091 45 -78.9694 46 -78.9694 47 -78.2519 48 -78.2519 49 -79.3968 50 -80.2927 51 -80.2927 52 -78.9173 53 -78.9173 54 -79.0017 55 -79.0017 56 -79.9836 57 -79.9836 58 -77.0355 59 -77.0355 60 -76.8835 61 -76.8835 62 -76.8370 63 -76.8370 64 -76.9913 65 -76.9913 66 -77.2117 67 -77.2117 68 -76.9409 69 -76.9409 70 -76.1814 71 -76.1814 72 -76.2945 73 -76.2945 74 -78.5376 75 -78.6438 76 -77.9841 77 -80.2135 78 -80.2135 79 -78.1374 80 -78.1374 81 -78.5398 82 -78.5398 83 -80.3660 84 -80.3660 85 -79.5671 86 -77.9133 87 -43.4546 88 -43.2298 89 -43.3102 90 -43.3102 91 -43.5258 92 -43.5258 93 -42.7780 94 -42.7780 95 -42.4251 96 -42.4251 97 -42.3974 98 -42.3974 99 -42.8922 100 -42.8922 101 -43.6400 102 -43.6400 103 -42.6376 104 -42.6376 105 -42.3558 106 -42.4964 107 -42.3552 108 -40.8596 109 -42.5828 110 -42.2767 111 -43.2226 112 -43.2226 113 -43.4049 114 -43.4049 115 -41.7159 116 -41.7159 117 -41.4409 118 -41.4409 119 -42.1699 120 -42.1699 121 -41.3472 122 -41.3472 123 -43.6925 124 -43.6925 125 -43.7868 126 -43.7868 127 -42.8979 128 -41.7094 129 -43.4424 130 -41.9863 E-fermi : -2.6553 XC(G=0): -3.8691 alpha+bet : -3.0568 Fermi energy: -2.6553170331 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8063 2.00000 2 -33.2954 2.00000 3 -33.2160 2.00000 4 -33.2160 2.00000 5 -32.6318 2.00000 6 -32.5402 2.00000 7 -32.3172 2.00000 8 -32.3168 2.00000 9 -27.5074 2.00000 10 -27.5003 2.00000 11 -27.0931 2.00000 12 -27.0850 2.00000 13 -25.5834 2.00000 14 -25.5771 2.00000 15 -25.4528 2.00000 16 -25.4472 2.00000 17 -24.9986 2.00000 18 -24.9967 2.00000 19 -24.7882 2.00000 20 -24.7852 2.00000 21 -24.7580 2.00000 22 -24.7561 2.00000 23 -24.5033 2.00000 24 -24.5016 2.00000 25 -24.2412 2.00000 26 -24.1149 2.00000 27 -23.7421 2.00000 28 -23.7117 2.00000 29 -23.6815 2.00000 30 -23.6655 2.00000 31 -23.4012 2.00000 32 -23.3510 2.00000 33 -23.3395 2.00000 34 -23.3078 2.00000 35 -23.3058 2.00000 36 -23.2643 2.00000 37 -23.1932 2.00000 38 -23.1769 2.00000 39 -23.1000 2.00000 40 -23.0930 2.00000 41 -23.0151 2.00000 42 -22.9564 2.00000 43 -22.8978 2.00000 44 -22.8799 2.00000 45 -22.8366 2.00000 46 -22.7579 2.00000 47 -22.7555 2.00000 48 -22.7398 2.00000 49 -22.7349 2.00000 50 -22.3910 2.00000 51 -21.5088 2.00000 52 -21.4985 2.00000 53 -21.4242 2.00000 54 -21.4203 2.00000 55 -21.3781 2.00000 56 -21.3574 2.00000 57 -21.3308 2.00000 58 -21.3145 2.00000 59 -21.2693 2.00000 60 -21.2592 2.00000 61 -21.2383 2.00000 62 -21.2227 2.00000 63 -17.9906 2.00000 64 -17.8825 2.00000 65 -17.8138 2.00000 66 -17.7840 2.00000 67 -17.7691 2.00000 68 -17.6683 2.00000 69 -17.6533 2.00000 70 -17.3230 2.00000 71 -17.2469 2.00000 72 -17.1747 2.00000 73 -17.1520 2.00000 74 -16.8231 2.00000 75 -16.7777 2.00000 76 -16.7590 2.00000 77 -16.7329 2.00000 78 -16.7176 2.00000 79 -16.7086 2.00000 80 -16.6456 2.00000 81 -16.6440 2.00000 82 -16.5359 2.00000 83 -16.1586 2.00000 84 -16.1477 2.00000 85 -16.0736 2.00000 86 -16.0598 2.00000 87 -16.0400 2.00000 88 -16.0214 2.00000 89 -15.8791 2.00000 90 -15.8620 2.00000 91 -15.8406 2.00000 92 -15.8325 2.00000 93 -15.8216 2.00000 94 -15.8163 2.00000 95 -13.4740 2.00000 96 -13.3184 2.00000 97 -13.2017 2.00000 98 -13.1202 2.00000 99 -12.9947 2.00000 100 -12.8191 2.00000 101 -12.6492 2.00000 102 -12.5531 2.00000 103 -12.4092 2.00000 104 -12.3597 2.00000 105 -12.2354 2.00000 106 -12.2193 2.00000 107 -12.1894 2.00000 108 -12.0294 2.00000 109 -11.8387 2.00000 110 -11.8330 2.00000 111 -11.7377 2.00000 112 -11.6724 2.00000 113 -11.6637 2.00000 114 -11.5983 2.00000 115 -11.5384 2.00000 116 -11.3443 2.00000 117 -11.3153 2.00000 118 -11.1645 2.00000 119 -11.0887 2.00000 120 -11.0219 2.00000 121 -10.9615 2.00000 122 -10.9517 2.00000 123 -10.8886 2.00000 124 -10.8456 2.00000 125 -10.7587 2.00000 126 -10.7489 2.00000 127 -10.6975 2.00000 128 -10.6554 2.00000 129 -10.5870 2.00000 130 -10.5805 2.00000 131 -10.4930 2.00000 132 -10.4036 2.00000 133 -10.3893 2.00000 134 -10.2030 2.00000 135 -10.1599 2.00000 136 -10.0925 2.00000 137 -10.0771 2.00000 138 -10.0458 2.00000 139 -9.9548 2.00000 140 -9.9208 2.00000 141 -9.6907 2.00000 142 -9.6536 2.00000 143 -9.5471 2.00000 144 -9.4179 2.00000 145 -9.3718 2.00000 146 -9.3707 2.00000 147 -9.3454 2.00000 148 -9.2768 2.00000 149 -9.2481 2.00000 150 -8.9833 2.00000 151 -8.9701 2.00000 152 -8.9101 2.00000 153 -8.8949 2.00000 154 -8.7049 2.00000 155 -8.3998 2.00000 156 -8.3651 2.00000 157 -8.3412 2.00000 158 -8.3165 2.00000 159 -8.2170 2.00000 160 -8.1629 2.00000 161 -8.0514 2.00000 162 -8.0062 2.00000 163 -7.9636 2.00000 164 -7.8998 2.00000 165 -7.8932 2.00000 166 -7.8351 2.00000 167 -7.8027 2.00000 168 -7.7668 2.00000 169 -7.7368 2.00000 170 -7.6640 2.00000 171 -7.6608 2.00000 172 -7.5781 2.00000 173 -7.5035 2.00000 174 -7.4520 2.00000 175 -7.4443 2.00000 176 -7.3296 2.00000 177 -7.3244 2.00000 178 -7.2823 2.00000 179 -7.2806 2.00000 180 -7.2397 2.00000 181 -7.2238 2.00000 182 -7.1952 2.00000 183 -7.1749 2.00000 184 -7.1030 2.00000 185 -7.0617 2.00000 186 -7.0596 2.00000 187 -6.9986 2.00000 188 -6.9779 2.00000 189 -6.9254 2.00000 190 -6.9024 2.00000 191 -6.8948 2.00000 192 -6.8301 2.00000 193 -6.7534 2.00000 194 -6.7005 2.00000 195 -6.6933 2.00000 196 -6.6404 2.00000 197 -6.6060 2.00000 198 -6.5325 2.00000 199 -6.4507 2.00000 200 -6.4364 2.00000 201 -6.4149 2.00000 202 -6.3344 2.00000 203 -6.2396 2.00000 204 -6.2170 2.00000 205 -6.1931 2.00000 206 -6.1231 2.00000 207 -6.1103 2.00000 208 -6.0821 2.00000 209 -6.0764 2.00000 210 -6.0593 2.00000 211 -6.0472 2.00000 212 -6.0266 2.00000 213 -6.0142 2.00000 214 -6.0045 2.00000 215 -6.0040 2.00000 216 -5.9773 2.00000 217 -5.9506 2.00000 218 -5.9300 2.00000 219 -5.9104 2.00000 220 -5.8807 2.00000 221 -5.8751 2.00000 222 -5.8746 2.00000 223 -5.8165 2.00000 224 -5.8109 2.00000 225 -5.7807 2.00000 226 -5.7738 2.00000 227 -5.7606 2.00000 228 -5.7268 2.00000 229 -5.6963 2.00000 230 -5.6833 2.00000 231 -5.6557 2.00000 232 -5.6378 2.00000 233 -5.6208 2.00000 234 -5.5392 2.00000 235 -5.5193 2.00000 236 -5.4669 2.00000 237 -5.4141 2.00000 238 -5.3150 2.00000 239 -5.2894 2.00000 240 -5.2569 2.00000 241 -5.2154 2.00000 242 -5.1875 2.00000 243 -5.1568 2.00000 244 -5.1499 2.00000 245 -5.1366 2.00000 246 -5.1006 2.00000 247 -5.0915 2.00000 248 -5.0827 2.00000 249 -5.0624 2.00000 250 -5.0413 2.00000 251 -5.0187 2.00000 252 -5.0148 2.00000 253 -4.9997 2.00000 254 -4.9898 2.00000 255 -4.9643 2.00000 256 -4.9261 2.00000 257 -4.8729 2.00000 258 -4.8255 2.00000 259 -4.8079 2.00000 260 -4.7852 2.00000 261 -4.7843 2.00000 262 -4.7412 2.00000 263 -4.7275 2.00000 264 -4.6999 2.00000 265 -4.6787 2.00000 266 -4.5748 2.00000 267 -4.4624 2.00000 268 -4.3205 2.00000 269 -3.9123 2.00000 270 -3.7408 2.00000 271 -3.6091 2.00000 272 -3.4701 2.00000 273 -3.1549 2.00000 274 -3.1002 2.00000 275 -3.0960 2.00000 276 -3.0689 2.00000 277 -3.0244 2.00000 278 -2.9432 2.00000 279 -2.9205 2.00000 280 -2.9012 2.00000 281 -0.5622 0.00000 282 0.2197 0.00000 283 0.2565 0.00000 284 0.6972 0.00000 285 1.1248 0.00000 286 1.1790 0.00000 287 1.1999 0.00000 288 1.3636 0.00000 289 1.4600 0.00000 290 1.5522 0.00000 291 1.7302 0.00000 292 1.7641 0.00000 293 1.8134 0.00000 294 1.8568 0.00000 295 1.9815 0.00000 296 2.0492 0.00000 297 2.0908 0.00000 298 2.1809 0.00000 299 2.2402 0.00000 300 2.2581 0.00000 301 2.3544 0.00000 302 2.3857 0.00000 303 2.4378 0.00000 304 2.4806 0.00000 305 2.5848 0.00000 306 2.6405 0.00000 307 2.7010 0.00000 308 2.7816 0.00000 309 2.7968 0.00000 310 2.8050 0.00000 311 2.8541 0.00000 312 2.8796 0.00000 313 2.9107 0.00000 314 2.9646 0.00000 315 3.0569 0.00000 316 3.0623 0.00000 317 3.1406 0.00000 318 3.1711 0.00000 319 3.1887 0.00000 320 3.2000 0.00000 321 3.2920 0.00000 322 3.2941 0.00000 323 3.3407 0.00000 324 3.3840 0.00000 325 3.4241 0.00000 326 3.4288 0.00000 327 3.5058 0.00000 328 3.5125 0.00000 329 3.5519 0.00000 330 3.5569 0.00000 331 3.6200 0.00000 332 3.6733 0.00000 333 3.6743 0.00000 334 3.7255 0.00000 335 3.7319 0.00000 336 3.7624 0.00000 337 3.7961 0.00000 338 3.8337 0.00000 339 3.8837 0.00000 340 3.8924 0.00000 341 3.9423 0.00000 342 3.9442 0.00000 343 3.9906 0.00000 344 4.0178 0.00000 345 4.0310 0.00000 346 4.0510 0.00000 347 4.0546 0.00000 348 4.0892 0.00000 349 4.1279 0.00000 350 4.1440 0.00000 351 4.1776 0.00000 352 4.1866 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8063 2.00000 2 -33.2954 2.00000 3 -33.2160 2.00000 4 -33.2160 2.00000 5 -32.6318 2.00000 6 -32.5402 2.00000 7 -32.3172 2.00000 8 -32.3168 2.00000 9 -27.5073 2.00000 10 -27.5002 2.00000 11 -27.0933 2.00000 12 -27.0852 2.00000 13 -25.5828 2.00000 14 -25.5765 2.00000 15 -25.4535 2.00000 16 -25.4479 2.00000 17 -24.9987 2.00000 18 -24.9968 2.00000 19 -24.7882 2.00000 20 -24.7852 2.00000 21 -24.7581 2.00000 22 -24.7562 2.00000 23 -24.5029 2.00000 24 -24.5012 2.00000 25 -24.2412 2.00000 26 -24.1149 2.00000 27 -23.7415 2.00000 28 -23.7111 2.00000 29 -23.6839 2.00000 30 -23.6674 2.00000 31 -23.4006 2.00000 32 -23.3500 2.00000 33 -23.3371 2.00000 34 -23.3085 2.00000 35 -23.3047 2.00000 36 -23.2640 2.00000 37 -23.1934 2.00000 38 -23.1771 2.00000 39 -23.0977 2.00000 40 -23.0917 2.00000 41 -23.0151 2.00000 42 -22.9576 2.00000 43 -22.9003 2.00000 44 -22.8814 2.00000 45 -22.8365 2.00000 46 -22.7574 2.00000 47 -22.7549 2.00000 48 -22.7406 2.00000 49 -22.7358 2.00000 50 -22.3910 2.00000 51 -21.5062 2.00000 52 -21.4961 2.00000 53 -21.4148 2.00000 54 -21.4135 2.00000 55 -21.3785 2.00000 56 -21.3548 2.00000 57 -21.3409 2.00000 58 -21.3246 2.00000 59 -21.2712 2.00000 60 -21.2611 2.00000 61 -21.2380 2.00000 62 -21.2227 2.00000 63 -17.9939 2.00000 64 -17.8825 2.00000 65 -17.8141 2.00000 66 -17.7778 2.00000 67 -17.7693 2.00000 68 -17.6784 2.00000 69 -17.6598 2.00000 70 -17.3226 2.00000 71 -17.2466 2.00000 72 -17.1509 2.00000 73 -17.1431 2.00000 74 -16.8231 2.00000 75 -16.7774 2.00000 76 -16.7590 2.00000 77 -16.7322 2.00000 78 -16.7178 2.00000 79 -16.7102 2.00000 80 -16.6445 2.00000 81 -16.6433 2.00000 82 -16.5563 2.00000 83 -16.1577 2.00000 84 -16.1483 2.00000 85 -16.0738 2.00000 86 -16.0613 2.00000 87 -16.0406 2.00000 88 -16.0213 2.00000 89 -15.8783 2.00000 90 -15.8624 2.00000 91 -15.8405 2.00000 92 -15.8306 2.00000 93 -15.8224 2.00000 94 -15.8164 2.00000 95 -13.4243 2.00000 96 -13.2681 2.00000 97 -13.1916 2.00000 98 -13.1236 2.00000 99 -13.0567 2.00000 100 -12.9028 2.00000 101 -12.6456 2.00000 102 -12.5526 2.00000 103 -12.4060 2.00000 104 -12.3573 2.00000 105 -12.2368 2.00000 106 -12.2190 2.00000 107 -12.1903 2.00000 108 -12.0272 2.00000 109 -11.8710 2.00000 110 -11.8607 2.00000 111 -11.7540 2.00000 112 -11.6591 2.00000 113 -11.6274 2.00000 114 -11.5274 2.00000 115 -11.5225 2.00000 116 -11.3357 2.00000 117 -11.3220 2.00000 118 -11.1923 2.00000 119 -11.0992 2.00000 120 -11.0618 2.00000 121 -10.9315 2.00000 122 -10.9028 2.00000 123 -10.8985 2.00000 124 -10.8456 2.00000 125 -10.7942 2.00000 126 -10.7914 2.00000 127 -10.7377 2.00000 128 -10.6541 2.00000 129 -10.5750 2.00000 130 -10.5667 2.00000 131 -10.4376 2.00000 132 -10.4088 2.00000 133 -10.3724 2.00000 134 -10.1667 2.00000 135 -10.1552 2.00000 136 -10.0881 2.00000 137 -10.0830 2.00000 138 -10.0484 2.00000 139 -9.9677 2.00000 140 -9.9161 2.00000 141 -9.7102 2.00000 142 -9.6766 2.00000 143 -9.5570 2.00000 144 -9.4204 2.00000 145 -9.4088 2.00000 146 -9.3502 2.00000 147 -9.3208 2.00000 148 -9.2752 2.00000 149 -9.1355 2.00000 150 -9.0386 2.00000 151 -8.9812 2.00000 152 -8.9451 2.00000 153 -8.8879 2.00000 154 -8.6808 2.00000 155 -8.4471 2.00000 156 -8.4013 2.00000 157 -8.3708 2.00000 158 -8.3008 2.00000 159 -8.2114 2.00000 160 -8.1597 2.00000 161 -7.9897 2.00000 162 -7.9852 2.00000 163 -7.9600 2.00000 164 -7.9544 2.00000 165 -7.9156 2.00000 166 -7.8364 2.00000 167 -7.7689 2.00000 168 -7.7599 2.00000 169 -7.7268 2.00000 170 -7.6432 2.00000 171 -7.6367 2.00000 172 -7.5658 2.00000 173 -7.4947 2.00000 174 -7.4832 2.00000 175 -7.4717 2.00000 176 -7.4077 2.00000 177 -7.3896 2.00000 178 -7.2798 2.00000 179 -7.2305 2.00000 180 -7.2117 2.00000 181 -7.1704 2.00000 182 -7.1523 2.00000 183 -7.1175 2.00000 184 -7.0767 2.00000 185 -7.0533 2.00000 186 -7.0439 2.00000 187 -7.0200 2.00000 188 -6.9362 2.00000 189 -6.9333 2.00000 190 -6.8858 2.00000 191 -6.8841 2.00000 192 -6.8140 2.00000 193 -6.8133 2.00000 194 -6.7139 2.00000 195 -6.7123 2.00000 196 -6.6880 2.00000 197 -6.6589 2.00000 198 -6.5286 2.00000 199 -6.4467 2.00000 200 -6.4072 2.00000 201 -6.3535 2.00000 202 -6.3044 2.00000 203 -6.2754 2.00000 204 -6.2167 2.00000 205 -6.1859 2.00000 206 -6.1463 2.00000 207 -6.1052 2.00000 208 -6.0802 2.00000 209 -6.0517 2.00000 210 -6.0452 2.00000 211 -6.0282 2.00000 212 -6.0224 2.00000 213 -6.0159 2.00000 214 -6.0020 2.00000 215 -5.9877 2.00000 216 -5.9847 2.00000 217 -5.9696 2.00000 218 -5.9597 2.00000 219 -5.9248 2.00000 220 -5.9070 2.00000 221 -5.8640 2.00000 222 -5.8610 2.00000 223 -5.8461 2.00000 224 -5.8106 2.00000 225 -5.7881 2.00000 226 -5.7739 2.00000 227 -5.7641 2.00000 228 -5.7533 2.00000 229 -5.7095 2.00000 230 -5.6848 2.00000 231 -5.6789 2.00000 232 -5.6207 2.00000 233 -5.6095 2.00000 234 -5.5009 2.00000 235 -5.4895 2.00000 236 -5.4627 2.00000 237 -5.4007 2.00000 238 -5.3389 2.00000 239 -5.2792 2.00000 240 -5.2720 2.00000 241 -5.1975 2.00000 242 -5.1916 2.00000 243 -5.1715 2.00000 244 -5.1548 2.00000 245 -5.1542 2.00000 246 -5.1166 2.00000 247 -5.1157 2.00000 248 -5.1002 2.00000 249 -5.0812 2.00000 250 -5.0496 2.00000 251 -5.0472 2.00000 252 -5.0152 2.00000 253 -5.0138 2.00000 254 -4.9606 2.00000 255 -4.9212 2.00000 256 -4.9156 2.00000 257 -4.8791 2.00000 258 -4.8758 2.00000 259 -4.8223 2.00000 260 -4.7962 2.00000 261 -4.7727 2.00000 262 -4.7480 2.00000 263 -4.7293 2.00000 264 -4.7033 2.00000 265 -4.6864 2.00000 266 -4.5718 2.00000 267 -4.4610 2.00000 268 -4.3230 2.00000 269 -3.8643 2.00000 270 -3.7003 2.00000 271 -3.6498 2.00000 272 -3.5107 2.00000 273 -3.1574 2.00000 274 -3.0992 2.00000 275 -3.0969 2.00000 276 -3.0737 2.00000 277 -3.0064 2.00000 278 -2.9350 2.00000 279 -2.9323 2.00000 280 -2.9117 2.00000 281 -0.0722 0.00000 282 -0.0382 0.00000 283 0.5454 0.00000 284 0.7170 0.00000 285 0.7496 0.00000 286 0.9032 0.00000 287 0.9258 0.00000 288 1.2304 0.00000 289 1.6153 0.00000 290 1.7096 0.00000 291 1.7243 0.00000 292 1.7770 0.00000 293 1.8683 0.00000 294 1.8929 0.00000 295 1.9790 0.00000 296 2.0873 0.00000 297 2.1211 0.00000 298 2.1470 0.00000 299 2.2291 0.00000 300 2.3503 0.00000 301 2.3766 0.00000 302 2.4226 0.00000 303 2.5158 0.00000 304 2.5607 0.00000 305 2.5905 0.00000 306 2.6387 0.00000 307 2.6932 0.00000 308 2.6960 0.00000 309 2.7764 0.00000 310 2.7995 0.00000 311 2.8320 0.00000 312 2.8982 0.00000 313 2.9236 0.00000 314 3.0047 0.00000 315 3.0292 0.00000 316 3.0900 0.00000 317 3.1715 0.00000 318 3.1741 0.00000 319 3.2213 0.00000 320 3.2318 0.00000 321 3.2401 0.00000 322 3.2643 0.00000 323 3.2784 0.00000 324 3.3634 0.00000 325 3.3985 0.00000 326 3.4252 0.00000 327 3.4592 0.00000 328 3.4818 0.00000 329 3.5347 0.00000 330 3.5933 0.00000 331 3.6099 0.00000 332 3.6500 0.00000 333 3.6670 0.00000 334 3.7345 0.00000 335 3.7603 0.00000 336 3.7612 0.00000 337 3.7799 0.00000 338 3.8048 0.00000 339 3.8069 0.00000 340 3.8192 0.00000 341 3.8751 0.00000 342 3.9108 0.00000 343 3.9111 0.00000 344 3.9406 0.00000 345 3.9741 0.00000 346 4.0513 0.00000 347 4.0590 0.00000 348 4.0935 0.00000 349 4.1168 0.00000 350 4.1243 0.00000 351 4.1669 0.00000 352 4.1737 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.522 -1.096 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.096 -1.335 0.000 0.003 -0.001 0.000 0.003 -0.001 0.000 0.000 -18.264 0.000 -0.000 -17.964 0.000 -0.000 0.001 0.003 0.000 -18.269 0.007 0.000 -17.969 0.007 -0.001 -0.001 -0.000 0.007 -18.261 -0.000 0.007 -17.962 0.000 0.000 -17.964 0.000 -0.000 -17.663 0.000 -0.000 0.001 0.003 0.000 -17.969 0.007 0.000 -17.668 0.007 -0.001 -0.001 -0.000 0.007 -17.962 -0.000 0.007 -17.660 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 0.000 0.000 0.002 0.000 -0.000 0.002 0.000 -0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.006 0.001 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.020 0.000 -0.048 0.021 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.195 0.000 -0.224 0.086 0.000 0.190 -0.072 0.000 0.000 -0.009 0.008 0.001 0.000 0.000 3.139 0.000 0.000 -1.127 0.000 0.000 0.056 -0.040 0.000 0.000 0.000 0.047 -0.224 0.000 2.596 0.367 0.000 -0.650 -0.295 0.000 0.000 -0.037 0.005 0.008 -0.020 0.086 0.000 0.367 3.171 0.000 -0.295 -1.138 0.000 0.000 -0.015 -0.026 -0.026 0.000 0.000 -1.127 0.000 0.000 1.127 0.000 0.000 -0.048 0.032 0.000 0.000 0.000 -0.048 0.190 0.000 -0.650 -0.295 0.000 0.712 0.225 0.000 0.000 0.029 -0.003 -0.007 0.021 -0.072 0.000 -0.295 -1.138 0.000 0.225 1.115 0.000 0.000 0.012 0.020 0.025 0.000 0.000 0.056 0.000 0.000 -0.048 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.040 0.000 0.000 0.032 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.009 0.000 -0.037 -0.015 0.000 0.029 0.012 0.000 0.000 0.005 -0.001 -0.001 -0.004 0.008 0.000 0.005 -0.026 0.000 -0.003 0.020 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.008 -0.026 0.000 -0.007 0.025 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130472 Edisp (eV): -9.52696 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127415.40711126716.24807************ 0.00000 -0.00000 713.07457 Hartree136422.49253136411.76817************ -0.00000 -0.00000 440.95949 E(xc) -2505.59951 -2509.43993 -2506.59880 -0.00000 0.00000 2.15041 Local ************************254710.47756 -0.00000 0.00000 -1103.96399 n-local -683.08642 -691.98073 -680.71654 0.00000 -0.00000 -2.77389 augment 154.45447 170.03506 155.98435 -0.00000 0.00000 -2.65753 Kinetic 10155.74271 10374.46869 10178.75934 0.00000 -0.00000 -47.23996 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.69789 -11.20479 -8.35944 -0.00000 -0.00000 0.41391 ------------------------------------------------------------------------------------- Total -5.47198 -5.87185 -3.39929 0.00000 0.00000 -0.03700 in kB -2.27476 -2.44098 -1.41312 0.00000 0.00000 -0.01538 external pressure = -2.04 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.602E+02 -.538E-12 0.134E+04 0.596E+02 -.249E-13 -.133E+04 0.569E+00 0.000E+00 -.137E+01 0.227E-03 0.302E-11 -.106E-02 -.507E+02 -.212E-11 0.874E+03 0.501E+02 0.100E-13 -.871E+03 0.528E+00 0.000E+00 -.317E+01 -.126E-02 0.164E-11 0.233E-02 0.864E+02 -.659E+02 0.667E+03 -.866E+02 0.655E+02 -.665E+03 0.116E+00 0.422E+00 -.240E+01 0.126E-02 0.313E-02 0.163E-02 0.864E+02 0.659E+02 0.667E+03 -.866E+02 -.655E+02 -.665E+03 0.116E+00 -.422E+00 -.240E+01 0.126E-02 -.313E-02 0.163E-02 -.827E+02 0.491E-11 0.774E+03 0.823E+02 -.280E-13 -.773E+03 0.334E+00 0.000E+00 -.611E+00 -.502E-03 -.407E-12 0.148E-02 -.603E+02 -.450E-11 0.135E+04 0.590E+02 -.204E-13 -.134E+04 0.129E+01 0.000E+00 -.255E+01 -.885E-03 -.216E-11 -.174E-02 -.565E+01 -.441E+02 0.135E+04 0.679E+01 0.445E+02 -.135E+04 -.105E+01 -.437E+00 -.307E+01 -.337E-02 -.238E-02 -.294E-02 -.565E+01 0.441E+02 0.135E+04 0.679E+01 -.445E+02 -.135E+04 -.105E+01 0.437E+00 -.307E+01 -.337E-02 0.238E-02 -.294E-02 -.470E+01 0.211E+02 0.230E+03 0.441E+01 -.205E+02 -.229E+03 0.288E+00 -.635E+00 -.106E+01 0.164E-03 0.463E-03 -.221E-03 -.470E+01 -.211E+02 0.230E+03 0.441E+01 0.205E+02 -.229E+03 0.288E+00 0.635E+00 -.106E+01 0.164E-03 -.463E-03 -.221E-03 -.141E+02 0.639E+01 -.130E+03 0.140E+02 -.578E+01 0.132E+03 0.899E-01 -.613E+00 -.190E+01 0.385E-03 0.188E-03 0.128E-02 -.141E+02 -.639E+01 -.130E+03 0.140E+02 0.578E+01 0.132E+03 0.899E-01 0.613E+00 -.190E+01 0.385E-03 -.188E-03 0.128E-02 0.113E+02 -.158E-12 -.152E+03 -.116E+02 -.938E-14 0.153E+03 0.307E+00 0.000E+00 -.152E+01 0.158E-03 0.609E-12 0.314E-03 0.540E+01 0.201E-12 -.136E+03 -.504E+01 0.173E-13 0.137E+03 -.372E+00 0.000E+00 -.121E+01 -.251E-03 -.104E-12 0.162E-02 -.669E+00 0.197E+02 -.151E+03 0.406E+00 -.196E+02 0.153E+03 0.254E+00 -.145E+00 -.189E+01 -.373E-03 0.396E-03 0.617E-03 -.669E+00 -.197E+02 -.151E+03 0.406E+00 0.196E+02 0.153E+03 0.254E+00 0.145E+00 -.189E+01 -.373E-03 -.396E-03 0.617E-03 0.592E+01 0.274E+02 0.778E+02 -.615E+01 -.294E+02 -.738E+02 0.254E+00 0.201E+01 -.409E+01 -.222E-03 0.170E-02 0.184E-02 0.592E+01 -.274E+02 0.778E+02 -.615E+01 0.294E+02 -.738E+02 0.254E+00 -.201E+01 -.409E+01 -.222E-03 -.170E-02 0.184E-02 -.244E+01 0.132E+02 0.109E+03 0.379E+01 -.139E+02 -.108E+03 -.133E+01 0.676E+00 -.554E+00 -.889E-03 0.179E-02 0.588E-02 -.244E+01 -.132E+02 0.109E+03 0.379E+01 0.139E+02 -.108E+03 -.133E+01 -.676E+00 -.554E+00 -.889E-03 -.179E-02 0.588E-02 0.223E+02 0.434E+02 -.858E+03 -.207E+02 -.439E+02 0.865E+03 -.164E+01 0.505E+00 -.692E+01 0.194E-02 0.361E-03 -.125E-03 0.223E+02 -.434E+02 -.858E+03 -.207E+02 0.439E+02 0.865E+03 -.164E+01 -.505E+00 -.692E+01 0.194E-02 -.361E-03 -.125E-03 -.831E+01 0.161E+02 -.845E+03 0.910E+01 -.148E+02 0.853E+03 -.820E+00 -.135E+01 -.778E+01 -.191E-02 0.550E-03 -.199E-03 -.831E+01 -.161E+02 -.845E+03 0.910E+01 0.148E+02 0.853E+03 -.820E+00 0.135E+01 -.778E+01 -.191E-02 -.550E-03 -.199E-03 0.115E+02 -.100E-11 0.866E+03 -.114E+02 0.585E-14 -.866E+03 -.162E+00 0.000E+00 0.124E+00 -.135E-02 0.163E-11 0.862E-03 -.635E+02 0.120E-12 0.288E+03 0.636E+02 0.116E-13 -.287E+03 -.118E+00 0.000E+00 -.786E+00 0.147E-03 0.110E-11 0.246E-02 -.486E+02 -.546E+02 0.622E+03 0.490E+02 0.549E+02 -.621E+03 -.341E+00 -.234E+00 -.697E+00 -.187E-03 0.172E-02 0.435E-03 -.486E+02 0.546E+02 0.622E+03 0.490E+02 -.549E+02 -.621E+03 -.341E+00 0.234E+00 -.697E+00 -.187E-03 -.172E-02 0.435E-03 0.126E+02 0.164E-12 0.100E+04 -.120E+02 0.888E-14 -.100E+04 -.606E+00 0.000E+00 0.555E+00 0.329E-02 -.259E-11 -.415E-02 0.282E+02 -.322E-11 0.110E+04 -.287E+02 -.454E-15 -.110E+04 0.554E+00 0.000E+00 0.611E+00 0.877E-03 -.250E-11 0.873E-03 0.483E+02 -.328E+02 0.110E+04 -.489E+02 0.332E+02 -.110E+04 0.535E+00 -.396E+00 0.102E+01 0.172E-02 -.105E-02 -.392E-02 0.483E+02 0.328E+02 0.110E+04 -.489E+02 -.332E+02 -.110E+04 0.535E+00 0.396E+00 0.102E+01 0.172E-02 0.105E-02 -.392E-02 -.146E+03 -.134E+03 -.143E+03 0.172E+03 0.162E+03 0.161E+03 -.264E+02 -.280E+02 -.184E+02 -.393E-02 0.853E-02 0.541E-02 -.146E+03 0.134E+03 -.143E+03 0.172E+03 -.162E+03 0.161E+03 -.264E+02 0.280E+02 -.184E+02 -.393E-02 -.853E-02 0.541E-02 -.128E+03 0.245E+03 -.304E+02 0.155E+03 -.281E+03 0.361E+02 -.273E+02 0.357E+02 -.578E+01 -.358E-02 0.137E-02 0.164E-02 -.128E+03 -.245E+03 -.304E+02 0.155E+03 0.281E+03 0.361E+02 -.273E+02 -.357E+02 -.578E+01 -.358E-02 -.137E-02 0.164E-02 0.234E+03 0.656E+02 -.131E+03 -.276E+03 -.725E+02 0.146E+03 0.425E+02 0.685E+01 -.159E+02 -.276E-02 0.322E-02 0.379E-02 0.234E+03 -.656E+02 -.131E+03 -.276E+03 0.725E+02 0.146E+03 0.425E+02 -.685E+01 -.159E+02 -.276E-02 -.322E-02 0.379E-02 -.877E+02 -.200E+03 -.847E+02 0.102E+03 0.238E+03 0.961E+02 -.139E+02 -.382E+02 -.115E+02 0.241E-02 0.199E-02 0.333E-02 -.877E+02 0.200E+03 -.847E+02 0.102E+03 -.238E+03 0.961E+02 -.139E+02 0.382E+02 -.115E+02 0.241E-02 -.199E-02 0.333E-02 -.544E+02 0.216E+03 -.577E+02 0.612E+02 -.257E+03 0.689E+02 -.684E+01 0.402E+02 -.113E+02 0.256E-02 0.118E-02 0.107E-01 -.544E+02 -.216E+03 -.577E+02 0.612E+02 0.257E+03 0.689E+02 -.684E+01 -.402E+02 -.113E+02 0.256E-02 -.118E-02 0.107E-01 0.199E+03 -.389E+02 0.116E+02 -.236E+03 0.515E+02 -.448E+01 0.372E+02 -.126E+02 -.710E+01 -.275E-02 -.214E-02 0.450E-02 0.199E+03 0.389E+02 0.116E+02 -.236E+03 -.515E+02 -.448E+01 0.372E+02 0.126E+02 -.710E+01 -.275E-02 0.214E-02 0.450E-02 0.166E+02 -.185E+02 0.611E+03 -.219E+02 0.289E+02 -.644E+03 0.528E+01 -.104E+02 0.329E+02 0.294E-03 0.257E-02 -.685E-03 0.166E+02 0.185E+02 0.611E+03 -.219E+02 -.289E+02 -.644E+03 0.528E+01 0.104E+02 0.329E+02 0.294E-03 -.257E-02 -.685E-03 -.690E+02 0.176E+02 0.654E+03 0.769E+02 -.164E+02 -.695E+03 -.798E+01 -.117E+01 0.412E+02 -.205E-02 0.187E-04 0.580E-02 -.690E+02 -.176E+02 0.654E+03 0.769E+02 0.164E+02 -.695E+03 -.798E+01 0.117E+01 0.412E+02 -.205E-02 -.187E-04 0.580E-02 0.128E+03 0.424E-11 -.170E+03 -.916E+02 0.339E-13 0.185E+03 -.365E+02 0.000E+00 -.154E+02 0.828E-02 0.639E-12 0.234E-02 -.372E+02 0.434E+02 0.629E+03 0.595E+02 -.260E+02 -.635E+03 -.223E+02 -.174E+02 0.579E+01 0.576E-02 0.733E-02 0.196E-02 -.372E+02 -.434E+02 0.629E+03 0.595E+02 0.260E+02 -.635E+03 -.223E+02 0.174E+02 0.579E+01 0.576E-02 -.733E-02 0.196E-02 -.188E+03 -.112E+03 -.224E+03 0.211E+03 0.110E+03 0.260E+03 -.225E+02 0.255E+01 -.366E+02 -.186E-03 0.113E-02 0.231E-02 -.188E+03 0.112E+03 -.224E+03 0.211E+03 -.110E+03 0.260E+03 -.225E+02 -.255E+01 -.366E+02 -.186E-03 -.113E-02 0.231E-02 -.181E+02 0.157E+03 -.307E+03 -.110E+02 -.149E+03 0.332E+03 0.291E+02 -.743E+01 -.249E+02 -.746E-02 0.183E-02 0.351E-02 -.181E+02 -.157E+03 -.307E+03 -.110E+02 0.149E+03 0.332E+03 0.291E+02 0.743E+01 -.249E+02 -.746E-02 -.183E-02 0.351E-02 0.490E+02 0.678E+02 0.539E+03 -.591E+02 -.430E+02 -.555E+03 0.102E+02 -.248E+02 0.158E+02 -.498E-02 0.442E-02 -.404E-02 0.490E+02 -.678E+02 0.539E+03 -.591E+02 0.430E+02 -.555E+03 0.102E+02 0.248E+02 0.158E+02 -.498E-02 -.442E-02 -.404E-02 0.720E+02 -.250E+03 -.644E+03 -.820E+02 0.284E+03 0.632E+03 0.100E+02 -.344E+02 0.120E+02 -.359E-02 -.149E-02 0.749E-03 0.720E+02 0.250E+03 -.644E+03 -.820E+02 -.284E+03 0.632E+03 0.100E+02 0.344E+02 0.120E+02 -.359E-02 0.149E-02 0.749E-03 0.133E+03 0.288E+03 -.750E+03 -.149E+03 -.321E+03 0.744E+03 0.161E+02 0.336E+02 0.608E+01 0.360E-02 0.586E-02 -.134E-02 0.133E+03 -.288E+03 -.750E+03 -.149E+03 0.321E+03 0.744E+03 0.161E+02 -.336E+02 0.608E+01 0.360E-02 -.586E-02 -.134E-02 -.263E+03 0.218E+02 -.655E+03 0.299E+03 -.168E+02 0.641E+03 -.362E+02 -.500E+01 0.133E+02 -.477E-04 -.524E-03 0.189E-02 -.263E+03 -.218E+02 -.655E+03 0.299E+03 0.168E+02 0.641E+03 -.362E+02 0.500E+01 0.133E+02 -.477E-04 0.524E-03 0.189E-02 0.186E+03 -.196E+03 -.721E+03 -.207E+03 0.224E+03 0.712E+03 0.210E+02 -.278E+02 0.830E+01 0.232E-02 -.189E-02 0.308E-03 0.186E+03 0.196E+03 -.721E+03 -.207E+03 -.224E+03 0.712E+03 0.210E+02 0.278E+02 0.830E+01 0.232E-02 0.189E-02 0.308E-03 0.131E+03 0.221E+03 -.659E+03 -.147E+03 -.247E+03 0.648E+03 0.168E+02 0.265E+02 0.110E+02 0.175E-02 -.137E-02 0.315E-02 0.131E+03 -.221E+03 -.659E+03 -.147E+03 0.247E+03 0.648E+03 0.168E+02 -.265E+02 0.110E+02 0.175E-02 0.137E-02 0.315E-02 -.280E+03 0.567E+02 -.750E+03 0.320E+03 -.642E+02 0.745E+03 -.401E+02 0.748E+01 0.479E+01 -.599E-02 0.386E-02 -.100E-02 -.280E+03 -.567E+02 -.750E+03 0.320E+03 0.642E+02 0.745E+03 -.401E+02 -.748E+01 0.479E+01 -.599E-02 -.386E-02 -.100E-02 0.126E+01 0.487E+02 -.125E+04 0.318E+01 -.474E+02 0.131E+04 -.446E+01 -.132E+01 -.531E+02 0.406E-02 -.253E-02 0.152E-02 0.126E+01 -.487E+02 -.125E+04 0.318E+01 0.474E+02 0.131E+04 -.446E+01 0.132E+01 -.531E+02 0.406E-02 0.253E-02 0.152E-02 0.348E+02 0.194E+02 -.125E+04 -.425E+02 -.201E+02 0.130E+04 0.769E+01 0.665E+00 -.536E+02 -.191E-03 0.167E-02 -.383E-02 0.348E+02 -.194E+02 -.125E+04 -.425E+02 0.201E+02 0.130E+04 0.769E+01 -.665E+00 -.536E+02 -.191E-03 -.167E-02 -.383E-02 -.126E+03 -.298E-11 -.587E+03 0.949E+02 0.254E-13 0.569E+03 0.314E+02 0.000E+00 0.181E+02 -.800E-02 -.125E-11 0.162E-01 0.138E+03 -.135E-11 -.259E+03 -.103E+03 0.333E-14 0.268E+03 -.356E+02 0.000E+00 -.843E+01 0.866E-03 0.331E-11 0.170E-02 -.146E+03 -.163E-12 -.570E+03 0.116E+03 0.538E-14 0.559E+03 0.304E+02 0.000E+00 0.110E+02 0.159E-02 0.127E-11 -.440E-03 -.137E+01 -.646E+02 0.901E+03 -.674E+01 0.970E+02 -.907E+03 0.813E+01 -.324E+02 0.576E+01 -.114E-02 0.111E-02 -.134E-03 -.137E+01 0.646E+02 0.901E+03 -.674E+01 -.970E+02 -.907E+03 0.813E+01 0.324E+02 0.576E+01 -.114E-02 -.111E-02 -.134E-03 0.123E+03 -.129E+03 -.567E+03 -.122E+03 0.128E+03 0.529E+03 -.108E+01 0.100E+01 0.383E+02 -.148E-02 0.382E-02 0.665E-02 0.123E+03 0.129E+03 -.567E+03 -.122E+03 -.128E+03 0.529E+03 -.108E+01 -.100E+01 0.383E+02 -.148E-02 -.382E-02 0.665E-02 0.101E+03 0.166E+03 -.545E+03 -.109E+03 -.167E+03 0.510E+03 0.800E+01 0.120E+01 0.353E+02 0.226E-02 -.354E-03 0.364E-03 0.101E+03 -.166E+03 -.545E+03 -.109E+03 0.167E+03 0.510E+03 0.800E+01 -.120E+01 0.353E+02 0.226E-02 0.354E-03 0.364E-03 0.149E+02 0.624E+01 0.862E+03 0.580E+01 0.353E+01 -.838E+03 -.207E+02 -.975E+01 -.241E+02 0.646E-02 -.345E-02 -.426E-02 0.149E+02 -.624E+01 0.862E+03 0.580E+01 -.353E+01 -.838E+03 -.207E+02 0.975E+01 -.241E+02 0.646E-02 0.345E-02 -.426E-02 0.612E+02 0.821E-12 0.274E+03 -.382E+02 -.488E-14 -.242E+03 -.230E+02 0.000E+00 -.320E+02 0.324E-02 -.944E-12 0.298E-03 -.135E+03 0.531E-12 -.948E+03 0.140E+03 -.289E-13 0.908E+03 -.493E+01 0.000E+00 0.397E+02 0.251E-01 0.814E-12 -.300E-02 0.416E+02 -.558E-13 0.874E+02 -.435E+02 0.505E-16 -.957E+02 0.185E+01 0.000E+00 0.830E+01 0.647E-03 0.122E-12 0.586E-03 0.896E+02 -.239E-12 -.925E+02 -.967E+02 0.420E-14 0.971E+02 0.709E+01 0.000E+00 -.466E+01 0.529E-03 0.897E-13 0.552E-03 0.535E+02 0.969E+01 0.149E+03 -.594E+02 -.986E+01 -.153E+03 0.579E+01 0.150E+00 0.375E+01 0.340E-03 0.471E-03 -.254E-03 0.535E+02 -.969E+01 0.149E+03 -.594E+02 0.986E+01 -.153E+03 0.579E+01 -.150E+00 0.375E+01 0.340E-03 -.471E-03 -.254E-03 -.116E+01 0.530E+02 0.310E+02 0.972E+00 -.582E+02 -.258E+02 0.162E+00 0.523E+01 -.519E+01 0.408E-03 0.552E-03 0.760E-04 -.116E+01 -.530E+02 0.310E+02 0.972E+00 0.582E+02 -.258E+02 0.162E+00 -.523E+01 -.519E+01 0.408E-03 -.552E-03 0.760E-04 -.420E+02 -.697E+01 0.732E+02 0.448E+02 0.534E+01 -.808E+02 -.273E+01 0.167E+01 0.758E+01 0.138E-04 0.247E-03 0.501E-03 -.420E+02 0.697E+01 0.732E+02 0.448E+02 -.534E+01 -.808E+02 -.273E+01 -.167E+01 0.758E+01 0.138E-04 -.247E-03 0.501E-03 0.202E+02 -.446E+02 -.189E+02 -.273E+02 0.480E+02 0.184E+02 0.706E+01 -.339E+01 0.499E+00 -.979E-04 0.240E-03 0.391E-03 0.202E+02 0.446E+02 -.189E+02 -.273E+02 -.480E+02 0.184E+02 0.706E+01 0.339E+01 0.499E+00 -.979E-04 -.240E-03 0.391E-03 -.631E+02 0.267E+02 -.688E+02 0.709E+02 -.257E+02 0.707E+02 -.775E+01 -.106E+01 -.197E+01 -.143E-04 0.179E-03 0.454E-03 -.631E+02 -.267E+02 -.688E+02 0.709E+02 0.257E+02 0.707E+02 -.775E+01 0.106E+01 -.197E+01 -.143E-04 -.179E-03 0.454E-03 -.544E+01 0.510E+02 0.530E+02 0.486E+01 -.549E+02 -.604E+02 0.614E+00 0.378E+01 0.734E+01 -.643E-03 0.245E-03 0.592E-03 -.544E+01 -.510E+02 0.530E+02 0.486E+01 0.549E+02 -.604E+02 0.614E+00 -.378E+01 0.734E+01 -.643E-03 -.245E-03 0.592E-03 0.855E+01 0.886E+02 0.976E+02 -.861E+01 -.966E+02 -.990E+02 0.738E-01 0.788E+01 0.134E+01 -.385E-03 0.388E-03 -.180E-03 0.855E+01 -.886E+02 0.976E+02 -.861E+01 0.966E+02 -.990E+02 0.738E-01 -.788E+01 0.134E+01 -.385E-03 -.388E-03 -.180E-03 -.151E+02 0.276E+01 0.141E+02 0.187E+02 -.155E+01 -.805E+01 -.349E+01 -.122E+01 -.597E+01 -.229E-03 0.300E-03 0.254E-03 -.151E+02 -.276E+01 0.141E+02 0.187E+02 0.155E+01 -.805E+01 -.349E+01 0.122E+01 -.597E+01 -.229E-03 -.300E-03 0.254E-03 -.359E+02 -.451E-12 -.218E+03 0.368E+02 0.639E-14 0.226E+03 -.871E+00 0.000E+00 -.849E+01 -.801E-03 -.143E-12 0.470E-03 -.933E+02 0.391E-12 -.541E+02 0.101E+03 0.344E-14 0.505E+02 -.775E+01 0.000E+00 0.362E+01 0.122E-03 -.152E-13 0.109E-02 0.440E+02 0.248E-12 0.528E+02 -.467E+02 -.175E-14 -.604E+02 0.277E+01 0.000E+00 0.762E+01 0.260E-03 0.227E-12 0.453E-03 -.392E+02 0.154E-12 -.180E+03 0.401E+02 -.571E-14 0.187E+03 -.845E+00 0.000E+00 -.699E+01 0.537E-03 0.194E-12 -.794E-04 0.933E+02 -.145E-12 -.116E+03 -.100E+03 -.836E-16 0.121E+03 0.666E+01 0.000E+00 -.523E+01 -.112E-04 0.287E-12 0.282E-03 -.106E+03 -.212E-12 -.552E+02 0.114E+03 -.964E-16 0.517E+02 -.772E+01 0.000E+00 0.356E+01 -.171E-03 0.149E-12 0.161E-03 -.505E+02 0.220E+02 0.965E+02 0.556E+02 -.244E+02 -.927E+02 -.508E+01 0.235E+01 -.381E+01 -.317E-03 -.330E-04 -.153E-03 -.505E+02 -.220E+02 0.965E+02 0.556E+02 0.244E+02 -.927E+02 -.508E+01 -.235E+01 -.381E+01 -.317E-03 0.330E-04 -.153E-03 0.200E+02 0.491E+02 0.193E+03 -.221E+02 -.553E+02 -.197E+03 0.210E+01 0.611E+01 0.398E+01 -.112E-03 -.258E-04 -.414E-04 0.200E+02 -.491E+02 0.193E+03 -.221E+02 0.553E+02 -.197E+03 0.210E+01 -.611E+01 0.398E+01 -.112E-03 0.258E-04 -.414E-04 0.629E+02 -.192E+02 -.164E+03 -.696E+02 0.174E+02 0.169E+03 0.670E+01 0.188E+01 -.430E+01 -.160E-03 0.201E-03 0.433E-03 0.629E+02 0.192E+02 -.164E+03 -.696E+02 -.174E+02 0.169E+03 0.670E+01 -.188E+01 -.430E+01 -.160E-03 -.201E-03 0.433E-03 -.917E+01 -.464E+02 -.163E+03 0.149E+02 0.498E+02 0.167E+03 -.571E+01 -.341E+01 -.392E+01 -.170E-03 0.174E-03 0.280E-03 -.917E+01 0.464E+02 -.163E+03 0.149E+02 -.498E+02 0.167E+03 -.571E+01 0.341E+01 -.392E+01 -.170E-03 -.174E-03 0.280E-03 0.434E+02 0.151E+02 -.191E+03 -.479E+02 -.125E+02 0.198E+03 0.443E+01 -.268E+01 -.635E+01 0.249E-03 0.175E-03 0.196E-03 0.434E+02 -.151E+02 -.191E+03 -.479E+02 0.125E+02 0.198E+03 0.443E+01 0.268E+01 -.635E+01 0.249E-03 -.175E-03 0.196E-03 -.116E+02 0.499E+02 -.132E+03 0.172E+02 -.531E+02 0.135E+03 -.559E+01 0.317E+01 -.209E+01 0.355E-03 0.983E-04 0.354E-03 -.116E+02 -.499E+02 -.132E+03 0.172E+02 0.531E+02 0.135E+03 -.559E+01 -.317E+01 -.209E+01 0.355E-03 -.983E-04 0.354E-03 0.174E+02 0.696E+02 0.167E+03 -.187E+02 -.772E+02 -.169E+03 0.125E+01 0.757E+01 0.170E+01 0.515E-03 -.126E-03 -.328E-03 0.174E+02 -.696E+02 0.167E+03 -.187E+02 0.772E+02 -.169E+03 0.125E+01 -.757E+01 0.170E+01 0.515E-03 0.126E-03 -.328E-03 0.455E+02 -.368E+02 0.198E+03 -.500E+02 0.417E+02 -.202E+03 0.439E+01 -.489E+01 0.437E+01 0.558E-03 -.390E-03 -.445E-03 0.455E+02 0.368E+02 0.198E+03 -.500E+02 -.417E+02 -.202E+03 0.439E+01 0.489E+01 0.437E+01 0.558E-03 0.390E-03 -.445E-03 -.169E+02 -.558E-12 0.146E+03 0.197E+02 0.222E-15 -.153E+03 -.276E+01 0.000E+00 0.677E+01 0.229E-03 -.238E-12 0.287E-03 0.651E+02 -.683E-12 -.205E+03 -.727E+02 -.330E-14 0.209E+03 0.759E+01 0.000E+00 -.381E+01 0.485E-03 0.114E-12 0.499E-03 0.848E+02 -.248E-13 0.520E+02 -.931E+02 -.416E-14 -.525E+02 0.823E+01 0.000E+00 0.556E+00 -.989E-04 -.519E-13 0.116E-03 -.800E+02 -.106E-13 -.211E+03 0.862E+02 0.155E-14 0.216E+03 -.625E+01 0.000E+00 -.574E+01 0.103E-02 0.140E-12 -.118E-02 ----------------------------------------------------------------------------------------------- 0.662E+02 -.241E-10 0.130E+03 0.497E-12 -.503E-12 0.909E-11 -.662E+02 0.000E+00 -.130E+03 0.146E-01 -.173E-10 0.121E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.95643 8.02780 1.53423 -0.002851 0.000000 0.000657 4.45770 8.02780 4.06940 0.004714 0.000000 0.007554 5.58708 13.20117 4.57022 0.000198 0.003949 -0.000185 5.58708 2.85443 4.57022 0.000198 -0.003949 -0.000185 0.02029 0.00000 4.20418 -0.000761 0.000000 0.000314 3.41153 0.00000 1.34608 -0.002731 0.000000 0.001953 2.87398 4.94970 2.17703 -0.002297 -0.001308 0.004354 2.87398 11.10590 2.17703 -0.002297 0.001308 0.004354 8.87637 12.17418 3.26135 -0.008690 0.004554 0.012366 8.87637 3.88142 3.26135 -0.008690 -0.004554 0.012366 1.39826 12.19673 7.98084 0.010898 -0.001088 -0.002598 1.39826 3.85887 7.98084 0.010898 0.001088 -0.002598 8.39204 0.00000 8.23141 -0.004861 0.000000 -0.005835 3.45934 8.02780 7.97138 -0.004647 0.000000 -0.007758 6.17053 11.79241 8.21143 0.003264 -0.005878 -0.007576 6.17053 4.26319 8.21143 0.003264 0.005878 -0.007576 8.53444 13.35012 6.15914 0.019752 0.006385 -0.013831 8.53444 2.70548 6.15914 0.019752 -0.006385 -0.013831 3.78853 10.75306 5.93793 0.002222 -0.003341 -0.001908 3.78853 5.30254 5.93793 0.002222 0.003341 -0.001908 8.52338 13.28397 9.90409 -0.005964 0.010419 0.011872 8.52338 2.77163 9.90409 -0.005964 -0.010419 0.011872 3.57035 10.76204 9.81403 -0.000722 -0.012726 -0.014075 3.57035 5.29356 9.81403 -0.000722 0.012726 -0.014075 1.38031 8.02780 2.76842 0.000902 0.000000 0.003244 7.55636 8.02780 4.89685 0.004032 0.000000 -0.004703 2.76440 14.11940 3.69413 -0.004437 -0.002185 -0.003907 2.76440 1.93620 3.69413 -0.004437 0.002185 -0.003907 6.44764 0.00000 2.00604 0.003457 0.000000 -0.001946 0.40731 0.00000 1.02686 -0.003464 0.000000 -0.008315 5.69151 5.71249 1.17303 0.000181 0.004865 -0.006586 5.69151 10.34311 1.17303 0.000181 -0.004865 -0.006586 4.76653 11.64535 6.59713 -0.007362 0.006641 0.005217 4.76653 4.41025 6.59713 -0.007362 -0.006641 0.005217 9.50352 12.28179 6.44707 -0.026723 0.015091 -0.002217 9.50352 3.77381 6.44707 -0.026723 -0.015091 -0.002217 7.19481 13.04458 6.66322 0.008242 -0.003094 0.014195 7.19481 3.01102 6.66322 0.008242 0.003094 0.014195 9.03034 14.68059 6.61117 -0.005356 -0.006052 0.015731 9.03034 1.37501 6.61117 -0.005356 0.006052 0.015731 3.94759 9.35472 6.39308 -0.013676 -0.006393 -0.004849 3.94759 6.70088 6.39308 -0.013676 0.006393 -0.004849 2.38592 11.24129 6.19049 0.028899 -0.009587 0.003755 2.38592 4.81431 6.19049 0.028899 0.009587 0.003755 8.42328 13.47695 4.63189 0.000868 -0.016368 -0.021027 8.42328 2.57865 4.63189 0.000868 0.016368 -0.021027 4.03771 10.78427 4.45865 -0.005028 -0.002980 0.002822 4.03771 5.27133 4.45865 -0.005028 0.002980 0.002822 1.47718 8.02780 7.12926 -0.001055 0.000000 0.003407 7.80848 10.48555 3.18858 0.029402 0.007635 -0.005393 7.80848 5.57005 3.18858 0.029402 -0.007635 -0.005393 2.08842 14.03422 7.10957 0.007709 0.004970 0.002252 2.08842 2.02138 7.10957 0.007709 -0.004970 0.002252 7.32604 10.12234 7.51197 -0.009198 0.008362 0.015547 7.32604 5.93326 7.51197 -0.009198 -0.008362 0.015547 0.80753 10.99457 4.00973 -0.006748 0.007477 -0.014338 0.80753 5.06103 4.00973 -0.006748 -0.007477 -0.014338 2.98213 11.99414 9.15597 -0.006854 0.000718 -0.001168 2.98213 4.06146 9.15597 -0.006854 -0.000718 -0.001168 7.74966 12.06889 9.43680 0.001178 0.003225 -0.008048 7.74966 3.98671 9.43680 0.001178 -0.003225 -0.008048 0.24629 13.24536 9.21267 -0.009908 0.003736 -0.010555 0.24629 2.81024 9.21267 -0.009908 -0.003736 -0.010555 7.77266 14.50787 9.38055 0.010184 -0.007432 -0.018362 7.77266 1.54773 9.38055 0.010184 0.007432 -0.018362 2.85535 9.56814 9.14812 0.008774 0.009520 0.000605 2.85535 6.48746 9.14812 0.008774 -0.009520 0.000605 5.00736 10.70662 9.42513 0.003144 -0.004953 -0.000450 5.00736 5.34898 9.42513 0.003144 0.004953 -0.000450 8.64265 13.32993 11.33799 0.001514 -0.004094 0.028848 8.64265 2.72567 11.33799 0.001514 0.004094 0.028848 3.36357 10.74391 11.23511 -0.002517 -0.002568 0.015164 3.36357 5.31169 11.23511 -0.002517 0.002568 0.015164 5.35775 8.02780 8.67966 -0.003892 0.000000 0.004803 6.51228 0.00000 7.33186 -0.002194 0.000000 -0.001980 0.74168 0.00000 8.82222 -0.002936 0.000000 -0.014356 0.58572 2.95829 2.00709 -0.003682 0.004020 -0.003100 0.58572 13.09731 2.00709 -0.003682 -0.004020 -0.003100 5.28572 13.62368 8.71347 0.001221 -0.006028 0.007551 5.28572 2.43192 8.71347 0.001221 0.006028 0.007551 0.43076 10.39398 8.63563 0.000524 -0.000539 -0.004166 0.43076 5.66162 8.63563 0.000524 0.000539 -0.004166 7.28168 3.11941 2.07392 0.011351 0.002223 0.009699 7.28168 12.93619 2.07392 0.011351 -0.002223 0.009699 5.33254 0.00000 4.82130 0.001529 0.000000 0.002865 0.91119 0.00000 11.40756 0.019100 0.000000 0.014723 1.24256 8.02780 6.18939 -0.004482 0.000000 -0.006317 0.65043 8.02780 7.64011 -0.000332 0.000000 0.007535 6.95897 10.44642 2.64406 -0.012798 -0.000089 0.000373 6.95897 5.60918 2.64406 -0.012798 0.000089 0.000373 7.77038 9.76780 3.88183 -0.003229 -0.009705 0.006365 7.77038 6.28780 3.88183 -0.003229 0.009705 0.006365 2.38899 13.84534 6.19859 0.000610 -0.004397 -0.000679 2.38899 2.21026 6.19859 0.000610 0.004397 -0.000679 1.19903 14.45701 7.01096 -0.003025 -0.001471 0.000822 1.19903 1.59859 7.01096 -0.003025 0.001471 0.000822 8.28047 10.24074 7.72609 0.017746 0.008064 0.004386 8.28047 5.81486 7.72609 0.017746 -0.008064 0.004386 7.27676 9.68305 6.64296 0.007502 -0.004045 -0.014682 7.27676 6.37255 6.64296 0.007502 0.004045 -0.014682 0.80447 10.02208 3.85469 -0.000539 -0.009934 -0.000527 0.80447 6.03352 3.85469 -0.000539 0.009934 -0.000527 1.32119 11.14894 4.86975 0.004890 0.006300 0.014052 1.32119 4.90666 4.86975 0.004890 -0.006300 0.014052 5.47804 8.02780 9.64340 -0.001688 0.000000 -0.001450 6.24182 8.02780 8.28417 0.014158 0.000000 -0.018209 6.16223 0.00000 6.41605 0.002008 0.000000 -0.002033 0.87889 0.00000 9.82118 0.002319 0.000000 0.019648 5.73713 0.00000 7.91751 0.000732 0.000000 0.004558 1.62284 0.00000 8.42097 0.002480 0.000000 0.002159 1.34361 2.59913 2.57701 0.004398 -0.002260 0.001457 1.34361 13.45647 2.57701 0.004398 0.002260 0.001457 0.31318 2.14671 1.49564 -0.001019 -0.003571 -0.003189 0.31318 13.90889 1.49564 -0.001019 0.003571 -0.003189 4.49943 13.40846 9.25998 0.000163 -0.002347 -0.003924 4.49943 2.64714 9.25998 0.000163 0.002347 -0.003924 6.00247 14.05837 9.24692 -0.005608 -0.003481 -0.005417 6.00247 1.99723 9.24692 -0.005608 0.003481 -0.005417 9.51955 10.70743 9.41175 -0.003351 0.000376 0.004440 9.51955 5.34817 9.41175 -0.003351 -0.000376 0.004440 1.27147 9.92767 8.97068 0.001456 0.000598 0.000776 1.27147 6.12793 8.97068 0.001456 -0.000598 0.000776 7.10931 2.17281 1.84338 -0.008043 -0.008132 -0.000588 7.10931 13.88279 1.84338 -0.008043 0.008132 -0.000588 6.72350 3.71434 1.51694 -0.007586 0.001639 -0.003603 6.72350 12.34126 1.51694 -0.007586 -0.001639 -0.003603 5.68510 0.00000 3.88586 -0.001664 0.000000 0.006565 0.05594 0.00000 11.86852 -0.024257 0.000000 -0.001412 4.35888 0.00000 4.73386 -0.006113 0.000000 0.001879 1.60895 0.00000 12.07963 -0.031365 0.000000 -0.018952 ----------------------------------------------------------------------------------- total drift: -0.006804 -0.000000 0.015707 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4806206986 eV energy without entropy= -680.4806206986 energy(sigma->0) = -680.48062070 d Force = 0.4221646E-04[ 0.270E-04, 0.574E-04] d Energy = 0.5071497E-04-0.850E-05 d Force =-0.5698118E+00[-0.570E+00,-0.570E+00] d Ewald =-0.5698116E+00-0.141E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1571701E-03 (-0.2786976E-02) number of electron 559.9999999 magnetization augmentation part 34.9612554 magnetization free energy = -0.670953820485E+03 energy without entropy= -0.670953820485E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.5512014E-04 (-0.7234890E-04) number of electron 559.9999999 magnetization augmentation part 34.9613718 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0379 1.0379 free energy = -0.670953875605E+03 energy without entropy= -0.670953875605E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.6729111E-05 (-0.2659086E-05) number of electron 559.9999999 magnetization augmentation part 34.9613718 magnetization free energy = -0.670953868876E+03 energy without entropy= -0.670953868876E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1057 2 -39.8129 3 -39.5740 4 -39.5740 5 -39.9165 6 -40.5802 7 -40.4929 8 -40.4929 9 -44.2053 10 -44.2053 11 -42.4033 12 -42.4033 13 -42.3426 14 -42.3795 15 -42.3187 16 -42.3187 17 -99.0775 18 -99.0775 19 -98.7272 20 -98.7272 21 -97.1056 22 -97.1056 23 -97.2260 24 -97.2260 25 -98.1618 26 -98.3612 27 -98.1809 28 -98.1809 29 -98.0940 30 -97.5069 31 -98.1312 32 -98.1312 33 -78.2722 34 -78.2722 35 -78.5310 36 -78.5310 37 -78.5194 38 -78.5194 39 -78.6894 40 -78.6894 41 -78.2736 42 -78.2736 43 -78.4099 44 -78.4099 45 -78.9707 46 -78.9707 47 -78.2502 48 -78.2502 49 -79.3969 50 -80.2914 51 -80.2914 52 -78.9180 53 -78.9180 54 -79.0007 55 -79.0007 56 -79.9829 57 -79.9829 58 -77.0360 59 -77.0360 60 -76.8824 61 -76.8824 62 -76.8362 63 -76.8362 64 -76.9927 65 -76.9927 66 -77.2163 67 -77.2163 68 -76.9414 69 -76.9414 70 -76.1827 71 -76.1827 72 -76.2916 73 -76.2916 74 -78.5379 75 -78.6444 76 -77.9839 77 -80.2126 78 -80.2126 79 -78.1378 80 -78.1378 81 -78.5407 82 -78.5407 83 -80.3655 84 -80.3655 85 -79.5671 86 -77.9139 87 -43.4528 88 -43.2292 89 -43.3065 90 -43.3065 91 -43.5227 92 -43.5227 93 -42.7778 94 -42.7778 95 -42.4248 96 -42.4248 97 -42.3909 98 -42.3909 99 -42.8872 100 -42.8872 101 -43.6377 102 -43.6377 103 -42.6351 104 -42.6351 105 -42.3567 106 -42.4943 107 -42.3559 108 -40.8565 109 -42.5837 110 -42.2760 111 -43.2216 112 -43.2216 113 -43.4039 114 -43.4039 115 -41.7164 116 -41.7164 117 -41.4436 118 -41.4436 119 -42.1690 120 -42.1690 121 -41.3473 122 -41.3473 123 -43.6898 124 -43.6898 125 -43.7831 126 -43.7831 127 -42.8983 128 -41.7079 129 -43.4409 130 -41.9952 E-fermi : -2.6561 XC(G=0): -3.8704 alpha+bet : -3.0568 Fermi energy: -2.6561129820 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8059 2.00000 2 -33.2952 2.00000 3 -33.2151 2.00000 4 -33.2151 2.00000 5 -32.6323 2.00000 6 -32.5393 2.00000 7 -32.3168 2.00000 8 -32.3164 2.00000 9 -27.5088 2.00000 10 -27.5017 2.00000 11 -27.0946 2.00000 12 -27.0865 2.00000 13 -25.5830 2.00000 14 -25.5767 2.00000 15 -25.4516 2.00000 16 -25.4459 2.00000 17 -24.9963 2.00000 18 -24.9944 2.00000 19 -24.7860 2.00000 20 -24.7830 2.00000 21 -24.7563 2.00000 22 -24.7543 2.00000 23 -24.5010 2.00000 24 -24.4993 2.00000 25 -24.2409 2.00000 26 -24.1139 2.00000 27 -23.7420 2.00000 28 -23.7115 2.00000 29 -23.6777 2.00000 30 -23.6617 2.00000 31 -23.4027 2.00000 32 -23.3498 2.00000 33 -23.3386 2.00000 34 -23.3096 2.00000 35 -23.3073 2.00000 36 -23.2640 2.00000 37 -23.1947 2.00000 38 -23.1790 2.00000 39 -23.0999 2.00000 40 -23.0928 2.00000 41 -23.0160 2.00000 42 -22.9574 2.00000 43 -22.8999 2.00000 44 -22.8822 2.00000 45 -22.8367 2.00000 46 -22.7576 2.00000 47 -22.7557 2.00000 48 -22.7396 2.00000 49 -22.7356 2.00000 50 -22.3922 2.00000 51 -21.5108 2.00000 52 -21.4996 2.00000 53 -21.4229 2.00000 54 -21.4180 2.00000 55 -21.3763 2.00000 56 -21.3569 2.00000 57 -21.3310 2.00000 58 -21.3150 2.00000 59 -21.2685 2.00000 60 -21.2578 2.00000 61 -21.2380 2.00000 62 -21.2235 2.00000 63 -17.9907 2.00000 64 -17.8824 2.00000 65 -17.8137 2.00000 66 -17.7837 2.00000 67 -17.7687 2.00000 68 -17.6681 2.00000 69 -17.6528 2.00000 70 -17.3226 2.00000 71 -17.2464 2.00000 72 -17.1745 2.00000 73 -17.1516 2.00000 74 -16.8228 2.00000 75 -16.7773 2.00000 76 -16.7582 2.00000 77 -16.7321 2.00000 78 -16.7167 2.00000 79 -16.7078 2.00000 80 -16.6447 2.00000 81 -16.6431 2.00000 82 -16.5358 2.00000 83 -16.1591 2.00000 84 -16.1483 2.00000 85 -16.0727 2.00000 86 -16.0604 2.00000 87 -16.0392 2.00000 88 -16.0205 2.00000 89 -15.8787 2.00000 90 -15.8616 2.00000 91 -15.8402 2.00000 92 -15.8321 2.00000 93 -15.8212 2.00000 94 -15.8159 2.00000 95 -13.4741 2.00000 96 -13.3183 2.00000 97 -13.1985 2.00000 98 -13.1173 2.00000 99 -12.9937 2.00000 100 -12.8183 2.00000 101 -12.6457 2.00000 102 -12.5497 2.00000 103 -12.4081 2.00000 104 -12.3586 2.00000 105 -12.2339 2.00000 106 -12.2178 2.00000 107 -12.1897 2.00000 108 -12.0288 2.00000 109 -11.8375 2.00000 110 -11.8318 2.00000 111 -11.7385 2.00000 112 -11.6722 2.00000 113 -11.6641 2.00000 114 -11.5981 2.00000 115 -11.5378 2.00000 116 -11.3438 2.00000 117 -11.3161 2.00000 118 -11.1639 2.00000 119 -11.0894 2.00000 120 -11.0220 2.00000 121 -10.9616 2.00000 122 -10.9513 2.00000 123 -10.8888 2.00000 124 -10.8459 2.00000 125 -10.7584 2.00000 126 -10.7490 2.00000 127 -10.6981 2.00000 128 -10.6561 2.00000 129 -10.5868 2.00000 130 -10.5805 2.00000 131 -10.4932 2.00000 132 -10.4043 2.00000 133 -10.3905 2.00000 134 -10.2029 2.00000 135 -10.1597 2.00000 136 -10.0927 2.00000 137 -10.0773 2.00000 138 -10.0452 2.00000 139 -9.9541 2.00000 140 -9.9210 2.00000 141 -9.6909 2.00000 142 -9.6538 2.00000 143 -9.5477 2.00000 144 -9.4173 2.00000 145 -9.3716 2.00000 146 -9.3708 2.00000 147 -9.3447 2.00000 148 -9.2769 2.00000 149 -9.2489 2.00000 150 -8.9836 2.00000 151 -8.9703 2.00000 152 -8.9101 2.00000 153 -8.8949 2.00000 154 -8.7046 2.00000 155 -8.4005 2.00000 156 -8.3657 2.00000 157 -8.3417 2.00000 158 -8.3170 2.00000 159 -8.2173 2.00000 160 -8.1637 2.00000 161 -8.0524 2.00000 162 -8.0071 2.00000 163 -7.9638 2.00000 164 -7.9008 2.00000 165 -7.8941 2.00000 166 -7.8351 2.00000 167 -7.8026 2.00000 168 -7.7676 2.00000 169 -7.7373 2.00000 170 -7.6645 2.00000 171 -7.6612 2.00000 172 -7.5778 2.00000 173 -7.5037 2.00000 174 -7.4520 2.00000 175 -7.4442 2.00000 176 -7.3293 2.00000 177 -7.3247 2.00000 178 -7.2822 2.00000 179 -7.2810 2.00000 180 -7.2397 2.00000 181 -7.2238 2.00000 182 -7.1951 2.00000 183 -7.1746 2.00000 184 -7.1027 2.00000 185 -7.0625 2.00000 186 -7.0601 2.00000 187 -6.9991 2.00000 188 -6.9783 2.00000 189 -6.9256 2.00000 190 -6.9028 2.00000 191 -6.8954 2.00000 192 -6.8305 2.00000 193 -6.7534 2.00000 194 -6.7011 2.00000 195 -6.6934 2.00000 196 -6.6402 2.00000 197 -6.6060 2.00000 198 -6.5325 2.00000 199 -6.4514 2.00000 200 -6.4370 2.00000 201 -6.4146 2.00000 202 -6.3344 2.00000 203 -6.2402 2.00000 204 -6.2168 2.00000 205 -6.1929 2.00000 206 -6.1231 2.00000 207 -6.1102 2.00000 208 -6.0821 2.00000 209 -6.0766 2.00000 210 -6.0592 2.00000 211 -6.0473 2.00000 212 -6.0263 2.00000 213 -6.0137 2.00000 214 -6.0047 2.00000 215 -6.0044 2.00000 216 -5.9770 2.00000 217 -5.9503 2.00000 218 -5.9300 2.00000 219 -5.9098 2.00000 220 -5.8809 2.00000 221 -5.8752 2.00000 222 -5.8745 2.00000 223 -5.8163 2.00000 224 -5.8106 2.00000 225 -5.7803 2.00000 226 -5.7737 2.00000 227 -5.7603 2.00000 228 -5.7268 2.00000 229 -5.6963 2.00000 230 -5.6835 2.00000 231 -5.6559 2.00000 232 -5.6382 2.00000 233 -5.6208 2.00000 234 -5.5398 2.00000 235 -5.5204 2.00000 236 -5.4667 2.00000 237 -5.4147 2.00000 238 -5.3158 2.00000 239 -5.2891 2.00000 240 -5.2574 2.00000 241 -5.2152 2.00000 242 -5.1875 2.00000 243 -5.1575 2.00000 244 -5.1497 2.00000 245 -5.1365 2.00000 246 -5.1009 2.00000 247 -5.0919 2.00000 248 -5.0826 2.00000 249 -5.0619 2.00000 250 -5.0407 2.00000 251 -5.0180 2.00000 252 -5.0146 2.00000 253 -5.0004 2.00000 254 -4.9895 2.00000 255 -4.9640 2.00000 256 -4.9259 2.00000 257 -4.8725 2.00000 258 -4.8252 2.00000 259 -4.8078 2.00000 260 -4.7851 2.00000 261 -4.7839 2.00000 262 -4.7402 2.00000 263 -4.7275 2.00000 264 -4.6998 2.00000 265 -4.6786 2.00000 266 -4.5752 2.00000 267 -4.4622 2.00000 268 -4.3210 2.00000 269 -3.9134 2.00000 270 -3.7419 2.00000 271 -3.6090 2.00000 272 -3.4700 2.00000 273 -3.1540 2.00000 274 -3.0993 2.00000 275 -3.0950 2.00000 276 -3.0684 2.00000 277 -3.0252 2.00000 278 -2.9440 2.00000 279 -2.9206 2.00000 280 -2.9013 2.00000 281 -0.5618 0.00000 282 0.2201 0.00000 283 0.2571 0.00000 284 0.6974 0.00000 285 1.1248 0.00000 286 1.1797 0.00000 287 1.1999 0.00000 288 1.3639 0.00000 289 1.4603 0.00000 290 1.5525 0.00000 291 1.7305 0.00000 292 1.7640 0.00000 293 1.8132 0.00000 294 1.8566 0.00000 295 1.9818 0.00000 296 2.0493 0.00000 297 2.0912 0.00000 298 2.1810 0.00000 299 2.2403 0.00000 300 2.2581 0.00000 301 2.3546 0.00000 302 2.3859 0.00000 303 2.4376 0.00000 304 2.4805 0.00000 305 2.5844 0.00000 306 2.6407 0.00000 307 2.6999 0.00000 308 2.7817 0.00000 309 2.7969 0.00000 310 2.8042 0.00000 311 2.8539 0.00000 312 2.8784 0.00000 313 2.9091 0.00000 314 2.9646 0.00000 315 3.0567 0.00000 316 3.0605 0.00000 317 3.1406 0.00000 318 3.1715 0.00000 319 3.1882 0.00000 320 3.1993 0.00000 321 3.2919 0.00000 322 3.2943 0.00000 323 3.3408 0.00000 324 3.3840 0.00000 325 3.4238 0.00000 326 3.4267 0.00000 327 3.5062 0.00000 328 3.5124 0.00000 329 3.5515 0.00000 330 3.5564 0.00000 331 3.6184 0.00000 332 3.6730 0.00000 333 3.6746 0.00000 334 3.7258 0.00000 335 3.7319 0.00000 336 3.7618 0.00000 337 3.7951 0.00000 338 3.8337 0.00000 339 3.8836 0.00000 340 3.8919 0.00000 341 3.9418 0.00000 342 3.9447 0.00000 343 3.9897 0.00000 344 4.0174 0.00000 345 4.0301 0.00000 346 4.0497 0.00000 347 4.0552 0.00000 348 4.0897 0.00000 349 4.1273 0.00000 350 4.1438 0.00000 351 4.1774 0.00000 352 4.1855 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8059 2.00000 2 -33.2952 2.00000 3 -33.2151 2.00000 4 -33.2151 2.00000 5 -32.6323 2.00000 6 -32.5393 2.00000 7 -32.3168 2.00000 8 -32.3164 2.00000 9 -27.5087 2.00000 10 -27.5016 2.00000 11 -27.0947 2.00000 12 -27.0866 2.00000 13 -25.5824 2.00000 14 -25.5761 2.00000 15 -25.4522 2.00000 16 -25.4466 2.00000 17 -24.9964 2.00000 18 -24.9945 2.00000 19 -24.7861 2.00000 20 -24.7831 2.00000 21 -24.7564 2.00000 22 -24.7544 2.00000 23 -24.5007 2.00000 24 -24.4989 2.00000 25 -24.2409 2.00000 26 -24.1139 2.00000 27 -23.7414 2.00000 28 -23.7110 2.00000 29 -23.6801 2.00000 30 -23.6636 2.00000 31 -23.4021 2.00000 32 -23.3488 2.00000 33 -23.3361 2.00000 34 -23.3105 2.00000 35 -23.3063 2.00000 36 -23.2637 2.00000 37 -23.1948 2.00000 38 -23.1792 2.00000 39 -23.0975 2.00000 40 -23.0915 2.00000 41 -23.0161 2.00000 42 -22.9586 2.00000 43 -22.9024 2.00000 44 -22.8836 2.00000 45 -22.8366 2.00000 46 -22.7572 2.00000 47 -22.7552 2.00000 48 -22.7404 2.00000 49 -22.7365 2.00000 50 -22.3922 2.00000 51 -21.5082 2.00000 52 -21.4972 2.00000 53 -21.4130 2.00000 54 -21.4106 2.00000 55 -21.3777 2.00000 56 -21.3551 2.00000 57 -21.3408 2.00000 58 -21.3248 2.00000 59 -21.2702 2.00000 60 -21.2597 2.00000 61 -21.2378 2.00000 62 -21.2234 2.00000 63 -17.9940 2.00000 64 -17.8824 2.00000 65 -17.8140 2.00000 66 -17.7775 2.00000 67 -17.7690 2.00000 68 -17.6784 2.00000 69 -17.6591 2.00000 70 -17.3222 2.00000 71 -17.2461 2.00000 72 -17.1504 2.00000 73 -17.1429 2.00000 74 -16.8228 2.00000 75 -16.7770 2.00000 76 -16.7582 2.00000 77 -16.7314 2.00000 78 -16.7169 2.00000 79 -16.7094 2.00000 80 -16.6436 2.00000 81 -16.6425 2.00000 82 -16.5562 2.00000 83 -16.1582 2.00000 84 -16.1489 2.00000 85 -16.0730 2.00000 86 -16.0618 2.00000 87 -16.0398 2.00000 88 -16.0204 2.00000 89 -15.8779 2.00000 90 -15.8620 2.00000 91 -15.8401 2.00000 92 -15.8302 2.00000 93 -15.8220 2.00000 94 -15.8160 2.00000 95 -13.4245 2.00000 96 -13.2677 2.00000 97 -13.1889 2.00000 98 -13.1212 2.00000 99 -13.0549 2.00000 100 -12.9017 2.00000 101 -12.6421 2.00000 102 -12.5492 2.00000 103 -12.4049 2.00000 104 -12.3562 2.00000 105 -12.2353 2.00000 106 -12.2175 2.00000 107 -12.1905 2.00000 108 -12.0266 2.00000 109 -11.8699 2.00000 110 -11.8595 2.00000 111 -11.7550 2.00000 112 -11.6590 2.00000 113 -11.6279 2.00000 114 -11.5267 2.00000 115 -11.5218 2.00000 116 -11.3345 2.00000 117 -11.3224 2.00000 118 -11.1918 2.00000 119 -11.1000 2.00000 120 -11.0621 2.00000 121 -10.9319 2.00000 122 -10.9031 2.00000 123 -10.8985 2.00000 124 -10.8459 2.00000 125 -10.7942 2.00000 126 -10.7921 2.00000 127 -10.7387 2.00000 128 -10.6541 2.00000 129 -10.5748 2.00000 130 -10.5663 2.00000 131 -10.4384 2.00000 132 -10.4099 2.00000 133 -10.3726 2.00000 134 -10.1666 2.00000 135 -10.1550 2.00000 136 -10.0885 2.00000 137 -10.0832 2.00000 138 -10.0478 2.00000 139 -9.9670 2.00000 140 -9.9163 2.00000 141 -9.7103 2.00000 142 -9.6767 2.00000 143 -9.5575 2.00000 144 -9.4198 2.00000 145 -9.4091 2.00000 146 -9.3494 2.00000 147 -9.3212 2.00000 148 -9.2754 2.00000 149 -9.1357 2.00000 150 -9.0384 2.00000 151 -8.9813 2.00000 152 -8.9453 2.00000 153 -8.8881 2.00000 154 -8.6805 2.00000 155 -8.4478 2.00000 156 -8.4021 2.00000 157 -8.3715 2.00000 158 -8.3013 2.00000 159 -8.2116 2.00000 160 -8.1606 2.00000 161 -7.9905 2.00000 162 -7.9861 2.00000 163 -7.9607 2.00000 164 -7.9554 2.00000 165 -7.9161 2.00000 166 -7.8364 2.00000 167 -7.7687 2.00000 168 -7.7605 2.00000 169 -7.7272 2.00000 170 -7.6433 2.00000 171 -7.6371 2.00000 172 -7.5654 2.00000 173 -7.4950 2.00000 174 -7.4834 2.00000 175 -7.4720 2.00000 176 -7.4078 2.00000 177 -7.3896 2.00000 178 -7.2797 2.00000 179 -7.2303 2.00000 180 -7.2116 2.00000 181 -7.1705 2.00000 182 -7.1524 2.00000 183 -7.1179 2.00000 184 -7.0770 2.00000 185 -7.0533 2.00000 186 -7.0438 2.00000 187 -7.0206 2.00000 188 -6.9364 2.00000 189 -6.9336 2.00000 190 -6.8860 2.00000 191 -6.8842 2.00000 192 -6.8144 2.00000 193 -6.8132 2.00000 194 -6.7144 2.00000 195 -6.7126 2.00000 196 -6.6883 2.00000 197 -6.6590 2.00000 198 -6.5287 2.00000 199 -6.4467 2.00000 200 -6.4078 2.00000 201 -6.3540 2.00000 202 -6.3044 2.00000 203 -6.2759 2.00000 204 -6.2166 2.00000 205 -6.1858 2.00000 206 -6.1465 2.00000 207 -6.1052 2.00000 208 -6.0800 2.00000 209 -6.0514 2.00000 210 -6.0455 2.00000 211 -6.0280 2.00000 212 -6.0221 2.00000 213 -6.0157 2.00000 214 -6.0018 2.00000 215 -5.9876 2.00000 216 -5.9851 2.00000 217 -5.9698 2.00000 218 -5.9594 2.00000 219 -5.9243 2.00000 220 -5.9071 2.00000 221 -5.8642 2.00000 222 -5.8610 2.00000 223 -5.8461 2.00000 224 -5.8103 2.00000 225 -5.7881 2.00000 226 -5.7742 2.00000 227 -5.7638 2.00000 228 -5.7530 2.00000 229 -5.7092 2.00000 230 -5.6849 2.00000 231 -5.6793 2.00000 232 -5.6207 2.00000 233 -5.6105 2.00000 234 -5.5016 2.00000 235 -5.4901 2.00000 236 -5.4625 2.00000 237 -5.4011 2.00000 238 -5.3396 2.00000 239 -5.2798 2.00000 240 -5.2721 2.00000 241 -5.1971 2.00000 242 -5.1911 2.00000 243 -5.1714 2.00000 244 -5.1550 2.00000 245 -5.1547 2.00000 246 -5.1167 2.00000 247 -5.1160 2.00000 248 -5.1003 2.00000 249 -5.0813 2.00000 250 -5.0493 2.00000 251 -5.0468 2.00000 252 -5.0147 2.00000 253 -5.0134 2.00000 254 -4.9604 2.00000 255 -4.9212 2.00000 256 -4.9149 2.00000 257 -4.8787 2.00000 258 -4.8760 2.00000 259 -4.8215 2.00000 260 -4.7957 2.00000 261 -4.7723 2.00000 262 -4.7480 2.00000 263 -4.7292 2.00000 264 -4.7036 2.00000 265 -4.6860 2.00000 266 -4.5723 2.00000 267 -4.4608 2.00000 268 -4.3235 2.00000 269 -3.8657 2.00000 270 -3.7017 2.00000 271 -3.6494 2.00000 272 -3.5104 2.00000 273 -3.1565 2.00000 274 -3.0985 2.00000 275 -3.0961 2.00000 276 -3.0732 2.00000 277 -3.0068 2.00000 278 -2.9352 2.00000 279 -2.9331 2.00000 280 -2.9118 2.00000 281 -0.0715 0.00000 282 -0.0381 0.00000 283 0.5459 0.00000 284 0.7176 0.00000 285 0.7499 0.00000 286 0.9034 0.00000 287 0.9261 0.00000 288 1.2302 0.00000 289 1.6153 0.00000 290 1.7099 0.00000 291 1.7246 0.00000 292 1.7770 0.00000 293 1.8685 0.00000 294 1.8933 0.00000 295 1.9792 0.00000 296 2.0876 0.00000 297 2.1214 0.00000 298 2.1475 0.00000 299 2.2291 0.00000 300 2.3501 0.00000 301 2.3767 0.00000 302 2.4227 0.00000 303 2.5155 0.00000 304 2.5612 0.00000 305 2.5906 0.00000 306 2.6385 0.00000 307 2.6931 0.00000 308 2.6960 0.00000 309 2.7760 0.00000 310 2.7991 0.00000 311 2.8322 0.00000 312 2.8978 0.00000 313 2.9236 0.00000 314 3.0029 0.00000 315 3.0295 0.00000 316 3.0872 0.00000 317 3.1698 0.00000 318 3.1739 0.00000 319 3.2208 0.00000 320 3.2308 0.00000 321 3.2398 0.00000 322 3.2642 0.00000 323 3.2781 0.00000 324 3.3622 0.00000 325 3.3970 0.00000 326 3.4246 0.00000 327 3.4586 0.00000 328 3.4815 0.00000 329 3.5342 0.00000 330 3.5921 0.00000 331 3.6094 0.00000 332 3.6484 0.00000 333 3.6680 0.00000 334 3.7336 0.00000 335 3.7582 0.00000 336 3.7606 0.00000 337 3.7800 0.00000 338 3.8022 0.00000 339 3.8067 0.00000 340 3.8185 0.00000 341 3.8751 0.00000 342 3.9098 0.00000 343 3.9106 0.00000 344 3.9396 0.00000 345 3.9734 0.00000 346 4.0525 0.00000 347 4.0585 0.00000 348 4.0891 0.00000 349 4.1164 0.00000 350 4.1231 0.00000 351 4.1674 0.00000 352 4.1739 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.522 -1.096 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.096 -1.335 0.000 0.003 -0.001 0.000 0.003 -0.001 0.000 0.000 -18.264 0.000 -0.000 -17.964 0.000 -0.000 0.001 0.003 0.000 -18.269 0.007 0.000 -17.969 0.007 -0.001 -0.001 -0.000 0.007 -18.261 -0.000 0.007 -17.962 0.000 0.000 -17.964 0.000 -0.000 -17.663 0.000 -0.000 0.001 0.003 0.000 -17.969 0.007 0.000 -17.668 0.007 -0.001 -0.001 -0.000 0.007 -17.962 -0.000 0.007 -17.660 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 0.000 0.000 0.002 0.000 -0.000 0.002 0.000 -0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.006 0.001 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.020 0.000 -0.048 0.021 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.195 0.000 -0.224 0.086 0.000 0.190 -0.072 0.000 0.000 -0.009 0.008 0.001 0.000 0.000 3.139 0.000 0.000 -1.127 0.000 0.000 0.056 -0.040 0.000 0.000 0.000 0.047 -0.224 0.000 2.596 0.367 0.000 -0.650 -0.295 0.000 0.000 -0.037 0.005 0.008 -0.020 0.086 0.000 0.367 3.171 0.000 -0.295 -1.138 0.000 0.000 -0.015 -0.026 -0.026 0.000 0.000 -1.127 0.000 0.000 1.127 0.000 0.000 -0.048 0.032 0.000 0.000 0.000 -0.048 0.190 0.000 -0.650 -0.295 0.000 0.712 0.225 0.000 0.000 0.029 -0.003 -0.007 0.021 -0.072 0.000 -0.295 -1.138 0.000 0.225 1.115 0.000 0.000 0.012 0.020 0.025 0.000 0.000 0.056 0.000 0.000 -0.048 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.040 0.000 0.000 0.032 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.009 0.000 -0.037 -0.015 0.000 0.029 0.012 0.000 0.000 0.005 -0.001 -0.001 -0.004 0.008 0.000 0.005 -0.026 0.000 -0.003 0.020 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.008 -0.026 0.000 -0.007 0.025 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130478 Edisp (eV): -9.52705 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127414.23252126716.31975************ -0.00000 -0.00000 713.26591 Hartree136421.18256136410.82606************ 0.00000 -0.00000 440.96572 E(xc) -2505.58761 -2509.42693 -2506.58483 0.00000 0.00000 2.15027 Local ************************254708.65981 0.00000 -0.00000 -1104.13176 n-local -683.05023 -691.90912 -680.70750 -0.00000 0.00000 -2.75285 augment 154.45864 170.03323 155.97194 0.00000 0.00000 -2.65731 Kinetic 10155.76378 10374.35668 10178.61328 0.00000 -0.00000 -47.26900 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.69882 -11.20495 -8.35874 -0.00000 -0.00000 0.41407 ------------------------------------------------------------------------------------- Total -5.49310 -5.85375 -3.58725 0.00000 0.00000 -0.01495 in kB -2.28354 -2.43346 -1.49126 0.00000 0.00000 -0.00622 external pressure = -2.07 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.602E+02 0.105E-11 0.134E+04 0.596E+02 0.124E-13 -.133E+04 0.568E+00 0.000E+00 -.137E+01 -.119E-02 0.528E-12 0.107E-02 -.507E+02 0.148E-11 0.874E+03 0.502E+02 -.467E-13 -.871E+03 0.528E+00 0.000E+00 -.317E+01 -.510E-03 -.157E-11 0.275E-02 0.864E+02 -.659E+02 0.667E+03 -.866E+02 0.655E+02 -.665E+03 0.115E+00 0.423E+00 -.240E+01 -.166E-02 0.278E-02 0.357E-03 0.864E+02 0.659E+02 0.667E+03 -.866E+02 -.655E+02 -.665E+03 0.115E+00 -.423E+00 -.240E+01 -.166E-02 -.278E-02 0.357E-03 -.827E+02 -.751E-12 0.774E+03 0.823E+02 0.755E-14 -.773E+03 0.333E+00 0.000E+00 -.609E+00 0.772E-03 0.845E-12 0.502E-02 -.603E+02 -.350E-11 0.135E+04 0.590E+02 0.266E-14 -.134E+04 0.129E+01 0.000E+00 -.256E+01 0.430E-03 0.257E-11 0.716E-03 -.566E+01 -.441E+02 0.135E+04 0.680E+01 0.445E+02 -.135E+04 -.105E+01 -.437E+00 -.307E+01 0.359E-04 -.155E-02 -.504E-03 -.566E+01 0.441E+02 0.135E+04 0.680E+01 -.445E+02 -.135E+04 -.105E+01 0.437E+00 -.307E+01 0.359E-04 0.155E-02 -.504E-03 -.472E+01 0.212E+02 0.230E+03 0.443E+01 -.205E+02 -.229E+03 0.291E+00 -.638E+00 -.107E+01 0.422E-03 0.366E-03 0.588E-03 -.472E+01 -.212E+02 0.230E+03 0.443E+01 0.205E+02 -.229E+03 0.291E+00 0.638E+00 -.107E+01 0.422E-03 -.366E-03 0.588E-03 -.140E+02 0.639E+01 -.130E+03 0.140E+02 -.577E+01 0.132E+03 0.857E-01 -.613E+00 -.190E+01 0.625E-04 -.425E-03 -.205E-03 -.140E+02 -.639E+01 -.130E+03 0.140E+02 0.577E+01 0.132E+03 0.857E-01 0.613E+00 -.190E+01 0.625E-04 0.425E-03 -.205E-03 0.113E+02 0.145E-12 -.152E+03 -.116E+02 -.902E-14 0.153E+03 0.309E+00 0.000E+00 -.152E+01 0.171E-03 0.252E-12 0.382E-03 0.541E+01 0.117E-11 -.136E+03 -.505E+01 0.145E-13 0.137E+03 -.374E+00 0.000E+00 -.121E+01 -.112E-02 -.384E-12 0.143E-02 -.653E+00 0.197E+02 -.151E+03 0.393E+00 -.196E+02 0.153E+03 0.251E+00 -.145E+00 -.188E+01 -.443E-03 0.698E-04 0.360E-03 -.653E+00 -.197E+02 -.151E+03 0.393E+00 0.196E+02 0.153E+03 0.251E+00 0.145E+00 -.188E+01 -.443E-03 -.698E-04 0.360E-03 0.600E+01 0.273E+02 0.780E+02 -.622E+01 -.293E+02 -.740E+02 0.228E+00 0.202E+01 -.411E+01 0.324E-02 0.328E-02 -.646E-04 0.600E+01 -.273E+02 0.780E+02 -.622E+01 0.293E+02 -.740E+02 0.228E+00 -.202E+01 -.411E+01 0.324E-02 -.328E-02 -.646E-04 -.260E+01 0.132E+02 0.109E+03 0.393E+01 -.139E+02 -.108E+03 -.131E+01 0.669E+00 -.561E+00 -.186E-02 0.699E-03 0.492E-02 -.260E+01 -.132E+02 0.109E+03 0.393E+01 0.139E+02 -.108E+03 -.131E+01 -.669E+00 -.561E+00 -.186E-02 -.699E-03 0.492E-02 0.223E+02 0.434E+02 -.858E+03 -.207E+02 -.440E+02 0.865E+03 -.164E+01 0.499E+00 -.690E+01 0.203E-02 0.185E-02 0.143E-02 0.223E+02 -.434E+02 -.858E+03 -.207E+02 0.440E+02 0.865E+03 -.164E+01 -.499E+00 -.690E+01 0.203E-02 -.185E-02 0.143E-02 -.834E+01 0.161E+02 -.845E+03 0.913E+01 -.147E+02 0.853E+03 -.819E+00 -.133E+01 -.774E+01 -.324E-02 -.109E-02 -.428E-02 -.834E+01 -.161E+02 -.845E+03 0.913E+01 0.147E+02 0.853E+03 -.819E+00 0.133E+01 -.774E+01 -.324E-02 0.109E-02 -.428E-02 0.115E+02 -.700E-12 0.866E+03 -.114E+02 -.329E-13 -.866E+03 -.162E+00 0.000E+00 0.124E+00 -.426E-03 -.723E-12 0.293E-02 -.635E+02 -.708E-12 0.288E+03 0.636E+02 -.142E-13 -.287E+03 -.118E+00 0.000E+00 -.784E+00 -.431E-03 -.424E-12 0.532E-02 -.487E+02 -.546E+02 0.622E+03 0.491E+02 0.549E+02 -.621E+03 -.341E+00 -.233E+00 -.695E+00 0.909E-03 0.240E-02 0.318E-02 -.487E+02 0.546E+02 0.622E+03 0.491E+02 -.549E+02 -.621E+03 -.341E+00 0.233E+00 -.695E+00 0.909E-03 -.240E-02 0.318E-02 0.126E+02 -.188E-11 0.100E+04 -.120E+02 0.320E-13 -.100E+04 -.606E+00 0.000E+00 0.555E+00 0.984E-03 0.349E-11 -.209E-02 0.282E+02 0.490E-11 0.110E+04 -.287E+02 0.711E-14 -.110E+04 0.554E+00 0.000E+00 0.612E+00 0.182E-02 0.222E-11 0.308E-02 0.483E+02 -.328E+02 0.110E+04 -.489E+02 0.332E+02 -.110E+04 0.536E+00 -.397E+00 0.102E+01 0.573E-04 -.173E-02 -.852E-03 0.483E+02 0.328E+02 0.110E+04 -.489E+02 -.332E+02 -.110E+04 0.536E+00 0.397E+00 0.102E+01 0.573E-04 0.173E-02 -.852E-03 -.146E+03 -.134E+03 -.143E+03 0.172E+03 0.162E+03 0.161E+03 -.264E+02 -.280E+02 -.184E+02 -.352E-02 0.403E-02 0.201E-02 -.146E+03 0.134E+03 -.143E+03 0.172E+03 -.162E+03 0.161E+03 -.264E+02 0.280E+02 -.184E+02 -.352E-02 -.403E-02 0.201E-02 -.128E+03 0.245E+03 -.304E+02 0.156E+03 -.281E+03 0.362E+02 -.273E+02 0.357E+02 -.580E+01 0.140E-01 -.912E-02 0.345E-02 -.128E+03 -.245E+03 -.304E+02 0.156E+03 0.281E+03 0.362E+02 -.273E+02 -.357E+02 -.580E+01 0.140E-01 0.912E-02 0.345E-02 0.234E+03 0.657E+02 -.131E+03 -.276E+03 -.725E+02 0.146E+03 0.425E+02 0.685E+01 -.160E+02 -.131E-02 0.479E-02 -.263E-02 0.234E+03 -.657E+02 -.131E+03 -.276E+03 0.725E+02 0.146E+03 0.425E+02 -.685E+01 -.160E+02 -.131E-02 -.479E-02 -.263E-02 -.877E+02 -.200E+03 -.847E+02 0.102E+03 0.238E+03 0.962E+02 -.139E+02 -.382E+02 -.115E+02 0.648E-02 0.531E-02 -.355E-02 -.877E+02 0.200E+03 -.847E+02 0.102E+03 -.238E+03 0.962E+02 -.139E+02 0.382E+02 -.115E+02 0.648E-02 -.531E-02 -.355E-02 -.543E+02 0.216E+03 -.577E+02 0.611E+02 -.257E+03 0.688E+02 -.683E+01 0.403E+02 -.112E+02 0.494E-02 0.247E-02 0.120E-01 -.543E+02 -.216E+03 -.577E+02 0.611E+02 0.257E+03 0.688E+02 -.683E+01 -.403E+02 -.112E+02 0.494E-02 -.247E-02 0.120E-01 0.199E+03 -.390E+02 0.115E+02 -.236E+03 0.516E+02 -.443E+01 0.372E+02 -.126E+02 -.711E+01 -.185E-01 0.221E-02 0.390E-02 0.199E+03 0.390E+02 0.115E+02 -.236E+03 -.516E+02 -.443E+01 0.372E+02 0.126E+02 -.711E+01 -.185E-01 -.221E-02 0.390E-02 0.166E+02 -.185E+02 0.611E+03 -.219E+02 0.289E+02 -.644E+03 0.529E+01 -.104E+02 0.329E+02 0.218E-02 0.104E-01 0.107E-01 0.166E+02 0.185E+02 0.611E+03 -.219E+02 -.289E+02 -.644E+03 0.529E+01 0.104E+02 0.329E+02 0.218E-02 -.104E-01 0.107E-01 -.690E+02 0.176E+02 0.654E+03 0.770E+02 -.164E+02 -.695E+03 -.798E+01 -.117E+01 0.412E+02 -.371E-03 0.527E-03 0.382E-02 -.690E+02 -.176E+02 0.654E+03 0.770E+02 0.164E+02 -.695E+03 -.798E+01 0.117E+01 0.412E+02 -.371E-03 -.527E-03 0.382E-02 0.128E+03 0.207E-11 -.170E+03 -.916E+02 -.194E-13 0.185E+03 -.365E+02 0.000E+00 -.154E+02 0.647E-02 -.154E-11 0.131E-02 -.372E+02 0.434E+02 0.629E+03 0.595E+02 -.260E+02 -.635E+03 -.223E+02 -.174E+02 0.579E+01 -.914E-02 0.531E-03 0.581E-02 -.372E+02 -.434E+02 0.629E+03 0.595E+02 0.260E+02 -.635E+03 -.223E+02 0.174E+02 0.579E+01 -.914E-02 -.531E-03 0.581E-02 -.188E+03 -.112E+03 -.224E+03 0.211E+03 0.110E+03 0.260E+03 -.225E+02 0.254E+01 -.366E+02 -.464E-02 -.215E-02 -.937E-03 -.188E+03 0.112E+03 -.224E+03 0.211E+03 -.110E+03 0.260E+03 -.225E+02 -.254E+01 -.366E+02 -.464E-02 0.215E-02 -.937E-03 -.181E+02 0.157E+03 -.307E+03 -.110E+02 -.149E+03 0.332E+03 0.291E+02 -.743E+01 -.249E+02 0.904E-04 -.467E-02 -.522E-02 -.181E+02 -.157E+03 -.307E+03 -.110E+02 0.149E+03 0.332E+03 0.291E+02 0.743E+01 -.249E+02 0.904E-04 0.467E-02 -.522E-02 0.489E+02 0.678E+02 0.539E+03 -.591E+02 -.430E+02 -.555E+03 0.102E+02 -.248E+02 0.158E+02 0.128E-02 0.201E-04 0.834E-02 0.489E+02 -.678E+02 0.539E+03 -.591E+02 0.430E+02 -.555E+03 0.102E+02 0.248E+02 0.158E+02 0.128E-02 -.201E-04 0.834E-02 0.720E+02 -.250E+03 -.644E+03 -.820E+02 0.284E+03 0.632E+03 0.100E+02 -.344E+02 0.120E+02 -.218E-02 -.384E-02 -.262E-02 0.720E+02 0.250E+03 -.644E+03 -.820E+02 -.284E+03 0.632E+03 0.100E+02 0.344E+02 0.120E+02 -.218E-02 0.384E-02 -.262E-02 0.133E+03 0.288E+03 -.750E+03 -.149E+03 -.321E+03 0.744E+03 0.161E+02 0.336E+02 0.608E+01 0.424E-02 0.407E-02 0.185E-02 0.133E+03 -.288E+03 -.750E+03 -.149E+03 0.321E+03 0.744E+03 0.161E+02 -.336E+02 0.608E+01 0.424E-02 -.407E-02 0.185E-02 -.263E+03 0.218E+02 -.655E+03 0.299E+03 -.168E+02 0.641E+03 -.362E+02 -.499E+01 0.133E+02 0.337E-02 -.194E-02 0.351E-02 -.263E+03 -.218E+02 -.655E+03 0.299E+03 0.168E+02 0.641E+03 -.362E+02 0.499E+01 0.133E+02 0.337E-02 0.194E-02 0.351E-02 0.186E+03 -.196E+03 -.721E+03 -.207E+03 0.224E+03 0.712E+03 0.210E+02 -.278E+02 0.832E+01 -.145E-02 0.456E-02 0.734E-02 0.186E+03 0.196E+03 -.721E+03 -.207E+03 -.224E+03 0.712E+03 0.210E+02 0.278E+02 0.832E+01 -.145E-02 -.456E-02 0.734E-02 0.131E+03 0.221E+03 -.659E+03 -.147E+03 -.248E+03 0.648E+03 0.168E+02 0.265E+02 0.110E+02 -.538E-02 -.994E-02 -.301E-02 0.131E+03 -.221E+03 -.659E+03 -.147E+03 0.248E+03 0.648E+03 0.168E+02 -.265E+02 0.110E+02 -.538E-02 0.994E-02 -.301E-02 -.280E+03 0.567E+02 -.750E+03 0.320E+03 -.642E+02 0.746E+03 -.401E+02 0.748E+01 0.478E+01 -.693E-02 0.337E-02 -.396E-02 -.280E+03 -.567E+02 -.750E+03 0.320E+03 0.642E+02 0.746E+03 -.401E+02 -.748E+01 0.478E+01 -.693E-02 -.337E-02 -.396E-02 0.128E+01 0.487E+02 -.125E+04 0.317E+01 -.474E+02 0.131E+04 -.446E+01 -.131E+01 -.531E+02 0.245E-02 0.122E-02 -.113E-01 0.128E+01 -.487E+02 -.125E+04 0.317E+01 0.474E+02 0.131E+04 -.446E+01 0.131E+01 -.531E+02 0.245E-02 -.122E-02 -.113E-01 0.348E+02 0.194E+02 -.125E+04 -.424E+02 -.200E+02 0.130E+04 0.768E+01 0.656E+00 -.536E+02 0.324E-04 0.932E-03 -.150E-01 0.348E+02 -.194E+02 -.125E+04 -.424E+02 0.200E+02 0.130E+04 0.768E+01 -.656E+00 -.536E+02 0.324E-04 -.932E-03 -.150E-01 -.126E+03 0.311E-11 -.587E+03 0.949E+02 -.349E-14 0.569E+03 0.314E+02 0.000E+00 0.181E+02 -.536E-02 -.127E-11 0.893E-02 0.138E+03 -.992E-12 -.259E+03 -.103E+03 -.178E-14 0.268E+03 -.356E+02 0.000E+00 -.842E+01 0.183E-02 0.298E-12 0.286E-02 -.147E+03 0.354E-12 -.570E+03 0.116E+03 0.118E-13 0.559E+03 0.304E+02 0.000E+00 0.111E+02 0.136E-02 0.151E-12 0.640E-02 -.138E+01 -.646E+02 0.901E+03 -.674E+01 0.970E+02 -.907E+03 0.813E+01 -.324E+02 0.576E+01 0.243E-02 -.207E-02 0.237E-02 -.138E+01 0.646E+02 0.901E+03 -.674E+01 -.970E+02 -.907E+03 0.813E+01 0.324E+02 0.576E+01 0.243E-02 0.207E-02 0.237E-02 0.123E+03 -.129E+03 -.567E+03 -.122E+03 0.128E+03 0.529E+03 -.108E+01 0.101E+01 0.383E+02 -.188E-02 0.658E-02 0.272E-02 0.123E+03 0.129E+03 -.567E+03 -.122E+03 -.128E+03 0.529E+03 -.108E+01 -.101E+01 0.383E+02 -.188E-02 -.658E-02 0.272E-02 0.101E+03 0.166E+03 -.545E+03 -.109E+03 -.167E+03 0.510E+03 0.801E+01 0.120E+01 0.353E+02 0.319E-02 -.164E-02 -.109E-02 0.101E+03 -.166E+03 -.545E+03 -.109E+03 0.167E+03 0.510E+03 0.801E+01 -.120E+01 0.353E+02 0.319E-02 0.164E-02 -.109E-02 0.150E+02 0.625E+01 0.862E+03 0.575E+01 0.353E+01 -.838E+03 -.207E+02 -.976E+01 -.241E+02 -.205E-02 -.468E-02 -.775E-02 0.150E+02 -.625E+01 0.862E+03 0.575E+01 -.353E+01 -.838E+03 -.207E+02 0.976E+01 -.241E+02 -.205E-02 0.468E-02 -.775E-02 0.612E+02 0.397E-12 0.274E+03 -.382E+02 0.186E-13 -.242E+03 -.230E+02 0.000E+00 -.320E+02 0.809E-03 0.203E-11 -.988E-03 -.135E+03 -.786E-12 -.948E+03 0.140E+03 -.835E-15 0.908E+03 -.493E+01 0.000E+00 0.397E+02 0.754E-02 0.872E-12 -.108E-01 0.416E+02 -.251E-12 0.873E+02 -.435E+02 0.451E-15 -.956E+02 0.185E+01 0.000E+00 0.829E+01 0.489E-03 -.251E-12 0.101E-02 0.895E+02 0.115E-13 -.925E+02 -.967E+02 -.902E-17 0.971E+02 0.708E+01 0.000E+00 -.466E+01 0.715E-03 -.232E-12 0.323E-03 0.535E+02 0.969E+01 0.149E+03 -.593E+02 -.986E+01 -.153E+03 0.579E+01 0.151E+00 0.375E+01 -.325E-03 0.586E-04 0.314E-03 0.535E+02 -.969E+01 0.149E+03 -.593E+02 0.986E+01 -.153E+03 0.579E+01 -.151E+00 0.375E+01 -.325E-03 -.586E-04 0.314E-03 -.115E+01 0.529E+02 0.310E+02 0.960E+00 -.582E+02 -.258E+02 0.164E+00 0.523E+01 -.518E+01 -.340E-03 -.121E-05 0.652E-03 -.115E+01 -.529E+02 0.310E+02 0.960E+00 0.582E+02 -.258E+02 0.164E+00 -.523E+01 -.518E+01 -.340E-03 0.121E-05 0.652E-03 -.420E+02 -.696E+01 0.732E+02 0.448E+02 0.534E+01 -.808E+02 -.273E+01 0.167E+01 0.758E+01 -.491E-03 -.141E-03 0.304E-03 -.420E+02 0.696E+01 0.732E+02 0.448E+02 -.534E+01 -.808E+02 -.273E+01 -.167E+01 0.758E+01 -.491E-03 0.141E-03 0.304E-03 0.202E+02 -.446E+02 -.189E+02 -.272E+02 0.480E+02 0.184E+02 0.706E+01 -.339E+01 0.498E+00 -.130E-03 -.257E-03 -.128E-03 0.202E+02 0.446E+02 -.189E+02 -.272E+02 -.480E+02 0.184E+02 0.706E+01 0.339E+01 0.498E+00 -.130E-03 0.257E-03 -.128E-03 -.630E+02 0.267E+02 -.688E+02 0.708E+02 -.257E+02 0.707E+02 -.774E+01 -.106E+01 -.197E+01 0.713E-03 -.286E-03 -.156E-03 -.630E+02 -.267E+02 -.688E+02 0.708E+02 0.257E+02 0.707E+02 -.774E+01 0.106E+01 -.197E+01 0.713E-03 0.286E-03 -.156E-03 -.548E+01 0.510E+02 0.530E+02 0.490E+01 -.548E+02 -.604E+02 0.608E+00 0.377E+01 0.733E+01 -.158E-03 -.236E-03 0.316E-03 -.548E+01 -.510E+02 0.530E+02 0.490E+01 0.548E+02 -.604E+02 0.608E+00 -.377E+01 0.733E+01 -.158E-03 0.236E-03 0.316E-03 0.855E+01 0.886E+02 0.976E+02 -.860E+01 -.966E+02 -.989E+02 0.737E-01 0.787E+01 0.134E+01 0.540E-04 0.162E-03 0.826E-03 0.855E+01 -.886E+02 0.976E+02 -.860E+01 0.966E+02 -.989E+02 0.737E-01 -.787E+01 0.134E+01 0.540E-04 -.162E-03 0.826E-03 -.151E+02 0.275E+01 0.141E+02 0.186E+02 -.154E+01 -.806E+01 -.349E+01 -.122E+01 -.597E+01 -.252E-04 0.210E-03 0.136E-02 -.151E+02 -.275E+01 0.141E+02 0.186E+02 0.154E+01 -.806E+01 -.349E+01 0.122E+01 -.597E+01 -.252E-04 -.210E-03 0.136E-02 -.359E+02 -.857E-12 -.218E+03 0.368E+02 0.167E-14 0.226E+03 -.873E+00 0.000E+00 -.849E+01 -.850E-03 -.232E-12 -.110E-03 -.933E+02 0.500E-12 -.541E+02 0.101E+03 -.118E-14 0.505E+02 -.775E+01 0.000E+00 0.361E+01 -.146E-03 -.175E-12 0.671E-03 0.439E+02 -.170E-12 0.528E+02 -.467E+02 0.829E-16 -.604E+02 0.277E+01 0.000E+00 0.762E+01 0.297E-03 0.201E-12 0.338E-03 -.391E+02 -.779E-13 -.180E+03 0.400E+02 0.567E-14 0.187E+03 -.841E+00 0.000E+00 -.699E+01 0.112E-03 0.121E-12 -.299E-03 0.933E+02 0.510E-12 -.116E+03 -.100E+03 0.686E-16 0.121E+03 0.666E+01 0.000E+00 -.524E+01 0.135E-03 0.593E-13 0.308E-03 -.106E+03 0.324E-12 -.553E+02 0.114E+03 0.244E-14 0.518E+02 -.772E+01 0.000E+00 0.356E+01 -.221E-03 0.487E-13 0.104E-03 -.505E+02 0.220E+02 0.965E+02 0.556E+02 -.244E+02 -.927E+02 -.508E+01 0.235E+01 -.381E+01 0.785E-04 -.309E-03 0.283E-03 -.505E+02 -.220E+02 0.965E+02 0.556E+02 0.244E+02 -.927E+02 -.508E+01 -.235E+01 -.381E+01 0.785E-04 0.309E-03 0.283E-03 0.200E+02 0.491E+02 0.193E+03 -.221E+02 -.553E+02 -.197E+03 0.210E+01 0.611E+01 0.398E+01 0.131E-03 -.410E-03 0.130E-03 0.200E+02 -.491E+02 0.193E+03 -.221E+02 0.553E+02 -.197E+03 0.210E+01 -.611E+01 0.398E+01 0.131E-03 0.410E-03 0.130E-03 0.629E+02 -.192E+02 -.164E+03 -.696E+02 0.174E+02 0.169E+03 0.670E+01 0.188E+01 -.430E+01 -.219E-03 0.419E-03 0.341E-05 0.629E+02 0.192E+02 -.164E+03 -.696E+02 -.174E+02 0.169E+03 0.670E+01 -.188E+01 -.430E+01 -.219E-03 -.419E-03 0.341E-05 -.918E+01 -.465E+02 -.163E+03 0.149E+02 0.499E+02 0.167E+03 -.571E+01 -.342E+01 -.392E+01 0.118E-03 0.671E-03 0.207E-03 -.918E+01 0.465E+02 -.163E+03 0.149E+02 -.499E+02 0.167E+03 -.571E+01 0.342E+01 -.392E+01 0.118E-03 -.671E-03 0.207E-03 0.434E+02 0.151E+02 -.191E+03 -.478E+02 -.125E+02 0.198E+03 0.443E+01 -.268E+01 -.635E+01 0.593E-03 -.234E-03 -.504E-03 0.434E+02 -.151E+02 -.191E+03 -.478E+02 0.125E+02 0.198E+03 0.443E+01 0.268E+01 -.635E+01 0.593E-03 0.234E-03 -.504E-03 -.116E+02 0.499E+02 -.132E+03 0.171E+02 -.531E+02 0.135E+03 -.559E+01 0.317E+01 -.209E+01 0.556E-03 -.358E-03 -.240E-03 -.116E+02 -.499E+02 -.132E+03 0.171E+02 0.531E+02 0.135E+03 -.559E+01 -.317E+01 -.209E+01 0.556E-03 0.358E-03 -.240E-03 0.174E+02 0.696E+02 0.167E+03 -.187E+02 -.772E+02 -.169E+03 0.125E+01 0.756E+01 0.170E+01 -.102E-03 -.365E-03 -.356E-03 0.174E+02 -.696E+02 0.167E+03 -.187E+02 0.772E+02 -.169E+03 0.125E+01 -.756E+01 0.170E+01 -.102E-03 0.365E-03 -.356E-03 0.455E+02 -.368E+02 0.198E+03 -.499E+02 0.417E+02 -.202E+03 0.438E+01 -.488E+01 0.437E+01 -.132E-03 -.379E-03 -.438E-03 0.455E+02 0.368E+02 0.198E+03 -.499E+02 -.417E+02 -.202E+03 0.438E+01 0.488E+01 0.437E+01 -.132E-03 0.379E-03 -.438E-03 -.169E+02 0.177E-14 0.146E+03 0.197E+02 0.344E-14 -.153E+03 -.276E+01 0.000E+00 0.678E+01 0.492E-04 0.424E-12 0.202E-03 0.651E+02 0.104E-11 -.205E+03 -.727E+02 0.350E-17 0.209E+03 0.759E+01 0.000E+00 -.380E+01 0.541E-03 0.122E-12 -.386E-03 0.848E+02 -.492E-12 0.519E+02 -.931E+02 -.322E-14 -.525E+02 0.822E+01 0.000E+00 0.556E+00 -.215E-03 0.361E-12 -.345E-04 -.800E+02 -.110E-12 -.211E+03 0.863E+02 -.332E-14 0.217E+03 -.626E+01 0.000E+00 -.576E+01 0.996E-03 0.456E-13 -.945E-03 ----------------------------------------------------------------------------------------------- 0.662E+02 0.178E-10 0.129E+03 0.171E-12 -.955E-13 0.111E-10 -.662E+02 0.000E+00 -.130E+03 -.106E-01 -.165E-11 0.662E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.95647 8.02780 1.53397 -0.003193 0.000000 0.001130 4.45790 8.02780 4.06934 0.003555 0.000000 0.007866 5.58711 13.20119 4.57045 -0.000235 0.003820 -0.000547 5.58711 2.85441 4.57045 -0.000235 -0.003820 -0.000547 0.02027 0.00000 4.20407 -0.000790 0.000000 -0.000253 3.41147 0.00000 1.34616 -0.003275 0.000000 0.001481 2.87401 4.94967 2.17711 -0.002586 -0.001309 0.004415 2.87401 11.10593 2.17711 -0.002586 0.001309 0.004415 8.87621 12.17428 3.26152 -0.006180 0.000814 0.008133 8.87621 3.88132 3.26152 -0.006180 -0.000814 0.008133 1.39849 12.19681 7.98089 0.008419 -0.000517 -0.002725 1.39849 3.85879 7.98089 0.008419 0.000517 -0.002725 8.39187 0.00000 8.23125 -0.003471 0.000000 -0.005833 3.45928 8.02780 7.97114 -0.004218 0.000000 -0.008612 6.17070 11.79228 8.21133 0.003253 -0.005844 -0.007639 6.17070 4.26332 8.21133 0.003253 0.005844 -0.007639 8.53462 13.35022 6.15900 -0.000798 0.003085 -0.011547 8.53462 2.70538 6.15900 -0.000798 -0.003085 -0.011547 3.78859 10.75303 5.93798 0.008311 -0.006400 -0.011183 3.78859 5.30257 5.93798 0.008311 0.006400 -0.011183 8.52326 13.28409 9.90423 -0.001924 0.002570 0.012457 8.52326 2.77151 9.90423 -0.001924 -0.002570 0.012457 3.57037 10.76179 9.81380 0.002677 0.000741 0.018055 3.57037 5.29381 9.81380 0.002677 -0.000741 0.018055 1.38032 8.02780 2.76833 0.000796 0.000000 0.003616 7.55650 8.02780 4.89669 0.003866 0.000000 -0.003802 2.76428 14.11935 3.69407 -0.004246 -0.002040 -0.003094 2.76428 1.93625 3.69407 -0.004246 0.002040 -0.003094 6.44749 0.00000 2.00628 0.003631 0.000000 -0.002718 0.40712 0.00000 1.02664 -0.003005 0.000000 -0.007647 5.69150 5.71255 1.17301 0.000581 0.004916 -0.006346 5.69150 10.34305 1.17301 0.000581 -0.004916 -0.006346 4.76661 11.64518 6.59719 -0.003879 0.006545 0.006828 4.76661 4.41042 6.59719 -0.003879 -0.006545 0.006828 9.50329 12.28205 6.44707 -0.011700 0.004068 -0.000365 9.50329 3.77355 6.44707 -0.011700 -0.004068 -0.000365 7.19498 13.04446 6.66337 0.011251 0.000351 0.008803 7.19498 3.01114 6.66337 0.011251 -0.000351 0.008803 9.03017 14.68050 6.61134 -0.001601 0.000867 0.011815 9.03017 1.37510 6.61134 -0.001601 -0.000867 0.011815 3.94724 9.35458 6.39281 -0.011465 -0.007496 -0.002128 3.94724 6.70102 6.39281 -0.011465 0.007496 -0.002128 2.38642 11.24132 6.19056 0.015390 -0.004771 0.006341 2.38642 4.81428 6.19056 0.015390 0.004771 0.006341 8.42329 13.47667 4.63164 0.000746 -0.009524 -0.013237 8.42329 2.57893 4.63164 0.000746 0.009524 -0.013237 4.03768 10.78430 4.45862 -0.003568 -0.002717 0.005490 4.03768 5.27130 4.45862 -0.003568 0.002717 0.005490 1.47687 8.02780 7.12938 -0.002961 0.000000 0.000615 7.80880 10.48547 3.18839 0.021830 0.001486 -0.005490 7.80880 5.57013 3.18839 0.021830 -0.001486 -0.005490 2.08855 14.03428 7.10963 0.004752 0.005219 -0.000737 2.08855 2.02132 7.10963 0.004752 -0.005219 -0.000737 7.32623 10.12244 7.51218 0.008779 0.002622 0.006010 7.32623 5.93316 7.51218 0.008779 -0.002622 0.006010 0.80756 10.99458 4.00966 -0.003208 0.005788 -0.007813 0.80756 5.06102 4.00966 -0.003208 -0.005788 -0.007813 2.98218 11.99419 9.15597 -0.003795 -0.003403 -0.000186 2.98218 4.06141 9.15597 -0.003795 0.003403 -0.000186 7.74960 12.06880 9.43681 0.004484 0.008564 -0.003350 7.74960 3.98680 9.43681 0.004484 -0.008564 -0.003350 0.24617 13.24544 9.21252 -0.013138 0.003478 -0.005884 0.24617 2.81016 9.21252 -0.013138 -0.003478 -0.005884 7.77274 14.50781 9.38028 0.007736 -0.005275 -0.014470 7.77274 1.54779 9.38028 0.007736 0.005275 -0.014470 2.85543 9.56831 9.14806 0.004475 -0.000676 -0.004922 2.85543 6.48729 9.14806 0.004475 0.000676 -0.004922 5.00751 10.70640 9.42520 -0.000591 -0.004200 -0.001622 5.00751 5.34920 9.42520 -0.000591 0.004200 -0.001622 8.64255 13.32994 11.33832 0.000554 -0.003020 0.016403 8.64255 2.72566 11.33832 0.000554 0.003020 0.016403 3.36350 10.74380 11.23535 0.000947 -0.003031 -0.011831 3.36350 5.31180 11.23535 0.000947 0.003031 -0.011831 5.35781 8.02780 8.67928 0.001118 0.000000 0.001770 6.51221 0.00000 7.33182 0.000339 0.000000 -0.000688 0.74161 0.00000 8.82201 0.001688 0.000000 -0.003880 0.58564 2.95829 2.00702 -0.004191 0.002240 -0.003092 0.58564 13.09731 2.00702 -0.004191 -0.002240 -0.003092 5.28575 13.62344 8.71335 -0.002398 -0.007540 0.005262 5.28575 2.43216 8.71335 -0.002398 0.007540 0.005262 0.43081 10.39402 8.63569 0.002380 -0.000857 0.000245 0.43081 5.66158 8.63569 0.002380 0.000857 0.000245 7.28165 3.11951 2.07419 0.002207 -0.000498 -0.000719 7.28165 12.93609 2.07419 0.002207 0.000498 -0.000719 5.33247 0.00000 4.82142 -0.004582 0.000000 0.004008 0.91066 0.00000 11.40781 -0.005434 0.000000 -0.007805 1.24216 8.02780 6.18941 -0.004083 0.000000 0.000373 0.65026 8.02780 7.64056 0.001189 0.000000 0.004770 6.95901 10.44628 2.64390 -0.006802 0.001016 0.003360 6.95901 5.60932 2.64390 -0.006802 -0.001016 0.003360 7.77052 9.76751 3.88167 -0.002149 -0.005242 0.002747 7.77052 6.28809 3.88167 -0.002149 0.005242 0.002747 2.38894 13.84529 6.19855 0.000063 -0.003767 0.001462 2.38894 2.21031 6.19855 0.000063 0.003767 0.001462 1.19906 14.45706 7.01109 0.000006 -0.002485 0.001582 1.19906 1.59854 7.01109 0.000006 0.002485 0.001582 8.28104 10.24095 7.72656 0.000127 0.006151 0.001137 8.28104 5.81465 7.72656 0.000127 -0.006151 0.001137 7.27751 9.68303 6.64287 0.007120 0.002189 -0.002929 7.27751 6.37257 6.64287 0.007120 -0.002189 -0.002929 0.80451 10.02196 3.85470 -0.000247 -0.005308 0.000574 0.80451 6.03364 3.85470 -0.000247 0.005308 0.000574 1.32124 11.14916 4.86987 0.001281 0.003860 0.007124 1.32124 4.90644 4.86987 0.001281 -0.003860 0.007124 5.47826 8.02780 9.64297 -0.001400 0.000000 -0.000059 6.24197 8.02780 8.28362 0.007695 0.000000 -0.015393 6.16226 0.00000 6.41598 0.000097 0.000000 -0.001534 0.87845 0.00000 9.82132 0.001924 0.000000 0.010424 5.73724 0.00000 7.91771 -0.000537 0.000000 0.002985 1.62309 0.00000 8.42126 -0.001155 0.000000 0.003430 1.34354 2.59911 2.57698 0.003411 -0.001749 0.000662 1.34354 13.45649 2.57698 0.003411 0.001749 0.000662 0.31309 2.14667 1.49555 -0.000461 -0.001993 -0.002078 0.31309 13.90893 1.49555 -0.000461 0.001993 -0.002078 4.49942 13.40814 9.25975 -0.000171 -0.002329 -0.003667 4.49942 2.64746 9.25975 -0.000171 0.002329 -0.003667 6.00227 14.05819 9.24679 -0.002259 -0.001269 -0.002553 6.00227 1.99741 9.24679 -0.002259 0.001269 -0.002553 9.51970 10.70744 9.41200 -0.001581 -0.000135 0.001299 9.51970 5.34816 9.41200 -0.001581 0.000135 0.001299 1.27169 9.92776 8.97072 -0.002484 0.002054 -0.001005 1.27169 6.12784 8.97072 -0.002484 -0.002054 -0.001005 7.10910 2.17280 1.84348 -0.005782 -0.001661 0.002222 7.10910 13.88280 1.84348 -0.005782 0.001661 0.002222 6.72327 3.71439 1.51690 -0.001251 -0.002817 0.003003 6.72327 12.34121 1.51690 -0.001251 0.002817 0.003003 5.68492 0.00000 3.88599 -0.000595 0.000000 0.004852 0.05497 0.00000 11.86810 -0.020396 0.000000 -0.002402 4.35869 0.00000 4.73395 -0.000962 0.000000 0.002768 1.60767 0.00000 12.07979 -0.010021 0.000000 0.001998 ----------------------------------------------------------------------------------- total drift: -0.008060 0.000000 0.008249 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4809204908 eV energy without entropy= -680.4809204908 energy(sigma->0) = -680.48092049 d Force = 0.2997251E-03[ 0.204E-03, 0.395E-03] d Energy = 0.2997922E-03-0.670E-07 d Force = 0.6349893E+00[ 0.635E+00, 0.635E+00] d Ewald = 0.6349888E+00 0.450E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000300 1 .order -0.000300 -0.000395 -0.000204 (g-gl).g = 0.735E-03 g.g = 0.133E-02 gl.gl = 0.214E-02 g(Force) = 0.133E-02 g(Stress)= 0.000E+00 ortho = 0.257E-03 gamma = 0.34319 trial = 0.27962 opt step = 0.57774 (harmonic = 0.57774) maximal distance =0.00154895 next E = -680.481029 (d E = -0.00041) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.5037460E-04 (-0.3146227E-02) number of electron 559.9999999 magnetization augmentation part 34.9604147 magnetization free energy = -0.670953825230E+03 energy without entropy= -0.670953825230E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.5602818E-04 (-0.7912612E-04) number of electron 559.9999999 magnetization augmentation part 34.9605616 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0734 1.0734 free energy = -0.670953881259E+03 energy without entropy= -0.670953881259E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.7865041E-05 (-0.3319583E-05) number of electron 559.9999999 magnetization augmentation part 34.9605616 magnetization free energy = -0.670953873394E+03 energy without entropy= -0.670953873394E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1053 2 -39.8124 3 -39.5737 4 -39.5737 5 -39.9177 6 -40.5802 7 -40.4922 8 -40.4922 9 -44.2038 10 -44.2038 11 -42.4046 12 -42.4046 13 -42.3436 14 -42.3822 15 -42.3182 16 -42.3182 17 -99.0777 18 -99.0777 19 -98.7273 20 -98.7273 21 -97.1065 22 -97.1065 23 -97.2269 24 -97.2269 25 -98.1613 26 -98.3621 27 -98.1812 28 -98.1812 29 -98.0943 30 -97.5067 31 -98.1313 32 -98.1313 33 -78.2728 34 -78.2728 35 -78.5324 36 -78.5324 37 -78.5166 38 -78.5166 39 -78.6915 40 -78.6915 41 -78.2740 42 -78.2740 43 -78.4113 44 -78.4113 45 -78.9718 46 -78.9718 47 -78.2488 48 -78.2488 49 -79.3978 50 -80.2899 51 -80.2899 52 -78.9192 53 -78.9192 54 -78.9999 55 -78.9999 56 -79.9821 57 -79.9821 58 -77.0366 59 -77.0366 60 -76.8814 61 -76.8814 62 -76.8357 63 -76.8357 64 -76.9943 65 -76.9943 66 -77.2213 67 -77.2213 68 -76.9420 69 -76.9420 70 -76.1842 71 -76.1842 72 -76.2884 73 -76.2884 74 -78.5384 75 -78.6452 76 -77.9838 77 -80.2115 78 -80.2115 79 -78.1385 80 -78.1385 81 -78.5421 82 -78.5421 83 -80.3648 84 -80.3648 85 -79.5675 86 -77.9146 87 -43.4518 88 -43.2294 89 -43.3031 90 -43.3031 91 -43.5198 92 -43.5198 93 -42.7781 94 -42.7781 95 -42.4251 96 -42.4251 97 -42.3848 98 -42.3848 99 -42.8829 100 -42.8829 101 -43.6356 102 -43.6356 103 -42.6333 104 -42.6333 105 -42.3575 106 -42.4927 107 -42.3568 108 -40.8537 109 -42.5848 110 -42.2751 111 -43.2205 112 -43.2205 113 -43.4025 114 -43.4025 115 -41.7167 116 -41.7167 117 -41.4464 118 -41.4464 119 -42.1688 120 -42.1688 121 -41.3482 122 -41.3482 123 -43.6872 124 -43.6872 125 -43.7794 126 -43.7794 127 -42.8991 128 -41.7075 129 -43.4398 130 -42.0038 E-fermi : -2.6575 XC(G=0): -3.8731 alpha+bet : -3.0568 Fermi energy: -2.6575496483 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8055 2.00000 2 -33.2952 2.00000 3 -33.2144 2.00000 4 -33.2143 2.00000 5 -32.6335 2.00000 6 -32.5389 2.00000 7 -32.3166 2.00000 8 -32.3162 2.00000 9 -27.5104 2.00000 10 -27.5033 2.00000 11 -27.0965 2.00000 12 -27.0883 2.00000 13 -25.5826 2.00000 14 -25.5763 2.00000 15 -25.4504 2.00000 16 -25.4447 2.00000 17 -24.9939 2.00000 18 -24.9921 2.00000 19 -24.7838 2.00000 20 -24.7808 2.00000 21 -24.7544 2.00000 22 -24.7524 2.00000 23 -24.4989 2.00000 24 -24.4972 2.00000 25 -24.2410 2.00000 26 -24.1136 2.00000 27 -23.7423 2.00000 28 -23.7118 2.00000 29 -23.6742 2.00000 30 -23.6580 2.00000 31 -23.4046 2.00000 32 -23.3488 2.00000 33 -23.3382 2.00000 34 -23.3115 2.00000 35 -23.3091 2.00000 36 -23.2640 2.00000 37 -23.1963 2.00000 38 -23.1813 2.00000 39 -23.1003 2.00000 40 -23.0932 2.00000 41 -23.0174 2.00000 42 -22.9588 2.00000 43 -22.9025 2.00000 44 -22.8850 2.00000 45 -22.8370 2.00000 46 -22.7577 2.00000 47 -22.7563 2.00000 48 -22.7396 2.00000 49 -22.7363 2.00000 50 -22.3937 2.00000 51 -21.5132 2.00000 52 -21.5009 2.00000 53 -21.4220 2.00000 54 -21.4159 2.00000 55 -21.3739 2.00000 56 -21.3562 2.00000 57 -21.3312 2.00000 58 -21.3154 2.00000 59 -21.2677 2.00000 60 -21.2563 2.00000 61 -21.2376 2.00000 62 -21.2244 2.00000 63 -17.9915 2.00000 64 -17.8826 2.00000 65 -17.8140 2.00000 66 -17.7836 2.00000 67 -17.7687 2.00000 68 -17.6682 2.00000 69 -17.6526 2.00000 70 -17.3224 2.00000 71 -17.2461 2.00000 72 -17.1743 2.00000 73 -17.1512 2.00000 74 -16.8228 2.00000 75 -16.7772 2.00000 76 -16.7575 2.00000 77 -16.7314 2.00000 78 -16.7160 2.00000 79 -16.7071 2.00000 80 -16.6440 2.00000 81 -16.6424 2.00000 82 -16.5358 2.00000 83 -16.1602 2.00000 84 -16.1494 2.00000 85 -16.0723 2.00000 86 -16.0615 2.00000 87 -16.0388 2.00000 88 -16.0200 2.00000 89 -15.8785 2.00000 90 -15.8615 2.00000 91 -15.8400 2.00000 92 -15.8319 2.00000 93 -15.8210 2.00000 94 -15.8157 2.00000 95 -13.4743 2.00000 96 -13.3183 2.00000 97 -13.1952 2.00000 98 -13.1143 2.00000 99 -12.9931 2.00000 100 -12.8179 2.00000 101 -12.6422 2.00000 102 -12.5462 2.00000 103 -12.4069 2.00000 104 -12.3574 2.00000 105 -12.2324 2.00000 106 -12.2165 2.00000 107 -12.1906 2.00000 108 -12.0285 2.00000 109 -11.8366 2.00000 110 -11.8309 2.00000 111 -11.7396 2.00000 112 -11.6723 2.00000 113 -11.6646 2.00000 114 -11.5981 2.00000 115 -11.5375 2.00000 116 -11.3435 2.00000 117 -11.3170 2.00000 118 -11.1634 2.00000 119 -11.0902 2.00000 120 -11.0222 2.00000 121 -10.9620 2.00000 122 -10.9512 2.00000 123 -10.8894 2.00000 124 -10.8465 2.00000 125 -10.7584 2.00000 126 -10.7493 2.00000 127 -10.6990 2.00000 128 -10.6571 2.00000 129 -10.5866 2.00000 130 -10.5805 2.00000 131 -10.4936 2.00000 132 -10.4053 2.00000 133 -10.3920 2.00000 134 -10.2032 2.00000 135 -10.1599 2.00000 136 -10.0934 2.00000 137 -10.0780 2.00000 138 -10.0444 2.00000 139 -9.9531 2.00000 140 -9.9215 2.00000 141 -9.6911 2.00000 142 -9.6538 2.00000 143 -9.5486 2.00000 144 -9.4166 2.00000 145 -9.3713 2.00000 146 -9.3709 2.00000 147 -9.3437 2.00000 148 -9.2772 2.00000 149 -9.2498 2.00000 150 -8.9841 2.00000 151 -8.9708 2.00000 152 -8.9102 2.00000 153 -8.8950 2.00000 154 -8.7048 2.00000 155 -8.4014 2.00000 156 -8.3665 2.00000 157 -8.3424 2.00000 158 -8.3177 2.00000 159 -8.2178 2.00000 160 -8.1650 2.00000 161 -8.0535 2.00000 162 -8.0079 2.00000 163 -7.9642 2.00000 164 -7.9019 2.00000 165 -7.8949 2.00000 166 -7.8351 2.00000 167 -7.8024 2.00000 168 -7.7685 2.00000 169 -7.7380 2.00000 170 -7.6654 2.00000 171 -7.6618 2.00000 172 -7.5774 2.00000 173 -7.5041 2.00000 174 -7.4521 2.00000 175 -7.4441 2.00000 176 -7.3292 2.00000 177 -7.3252 2.00000 178 -7.2822 2.00000 179 -7.2816 2.00000 180 -7.2400 2.00000 181 -7.2240 2.00000 182 -7.1951 2.00000 183 -7.1743 2.00000 184 -7.1026 2.00000 185 -7.0636 2.00000 186 -7.0609 2.00000 187 -6.9998 2.00000 188 -6.9789 2.00000 189 -6.9261 2.00000 190 -6.9034 2.00000 191 -6.8962 2.00000 192 -6.8313 2.00000 193 -6.7537 2.00000 194 -6.7019 2.00000 195 -6.6938 2.00000 196 -6.6405 2.00000 197 -6.6064 2.00000 198 -6.5329 2.00000 199 -6.4524 2.00000 200 -6.4381 2.00000 201 -6.4146 2.00000 202 -6.3350 2.00000 203 -6.2410 2.00000 204 -6.2171 2.00000 205 -6.1931 2.00000 206 -6.1235 2.00000 207 -6.1103 2.00000 208 -6.0824 2.00000 209 -6.0772 2.00000 210 -6.0594 2.00000 211 -6.0480 2.00000 212 -6.0264 2.00000 213 -6.0134 2.00000 214 -6.0052 2.00000 215 -6.0052 2.00000 216 -5.9770 2.00000 217 -5.9503 2.00000 218 -5.9302 2.00000 219 -5.9096 2.00000 220 -5.8815 2.00000 221 -5.8757 2.00000 222 -5.8746 2.00000 223 -5.8164 2.00000 224 -5.8106 2.00000 225 -5.7803 2.00000 226 -5.7738 2.00000 227 -5.7602 2.00000 228 -5.7269 2.00000 229 -5.6968 2.00000 230 -5.6840 2.00000 231 -5.6564 2.00000 232 -5.6388 2.00000 233 -5.6212 2.00000 234 -5.5406 2.00000 235 -5.5219 2.00000 236 -5.4665 2.00000 237 -5.4156 2.00000 238 -5.3169 2.00000 239 -5.2888 2.00000 240 -5.2580 2.00000 241 -5.2151 2.00000 242 -5.1875 2.00000 243 -5.1583 2.00000 244 -5.1495 2.00000 245 -5.1364 2.00000 246 -5.1014 2.00000 247 -5.0924 2.00000 248 -5.0827 2.00000 249 -5.0614 2.00000 250 -5.0401 2.00000 251 -5.0176 2.00000 252 -5.0145 2.00000 253 -5.0012 2.00000 254 -4.9893 2.00000 255 -4.9640 2.00000 256 -4.9257 2.00000 257 -4.8724 2.00000 258 -4.8250 2.00000 259 -4.8079 2.00000 260 -4.7853 2.00000 261 -4.7838 2.00000 262 -4.7393 2.00000 263 -4.7278 2.00000 264 -4.7000 2.00000 265 -4.6788 2.00000 266 -4.5760 2.00000 267 -4.4620 2.00000 268 -4.3217 2.00000 269 -3.9146 2.00000 270 -3.7431 2.00000 271 -3.6089 2.00000 272 -3.4700 2.00000 273 -3.1530 2.00000 274 -3.0982 2.00000 275 -3.0939 2.00000 276 -3.0677 2.00000 277 -3.0261 2.00000 278 -2.9450 2.00000 279 -2.9208 2.00000 280 -2.9014 2.00000 281 -0.5615 0.00000 282 0.2202 0.00000 283 0.2576 0.00000 284 0.6972 0.00000 285 1.1244 0.00000 286 1.1805 0.00000 287 1.1997 0.00000 288 1.3642 0.00000 289 1.4603 0.00000 290 1.5527 0.00000 291 1.7305 0.00000 292 1.7636 0.00000 293 1.8129 0.00000 294 1.8562 0.00000 295 1.9817 0.00000 296 2.0493 0.00000 297 2.0914 0.00000 298 2.1805 0.00000 299 2.2402 0.00000 300 2.2577 0.00000 301 2.3547 0.00000 302 2.3859 0.00000 303 2.4370 0.00000 304 2.4802 0.00000 305 2.5835 0.00000 306 2.6406 0.00000 307 2.6981 0.00000 308 2.7815 0.00000 309 2.7967 0.00000 310 2.8030 0.00000 311 2.8535 0.00000 312 2.8762 0.00000 313 2.9067 0.00000 314 2.9642 0.00000 315 3.0564 0.00000 316 3.0571 0.00000 317 3.1404 0.00000 318 3.1717 0.00000 319 3.1872 0.00000 320 3.1980 0.00000 321 3.2916 0.00000 322 3.2941 0.00000 323 3.3406 0.00000 324 3.3834 0.00000 325 3.4230 0.00000 326 3.4234 0.00000 327 3.5064 0.00000 328 3.5115 0.00000 329 3.5503 0.00000 330 3.5553 0.00000 331 3.6147 0.00000 332 3.6726 0.00000 333 3.6748 0.00000 334 3.7258 0.00000 335 3.7310 0.00000 336 3.7603 0.00000 337 3.7920 0.00000 338 3.8331 0.00000 339 3.8833 0.00000 340 3.8913 0.00000 341 3.9407 0.00000 342 3.9446 0.00000 343 3.9881 0.00000 344 4.0167 0.00000 345 4.0278 0.00000 346 4.0475 0.00000 347 4.0557 0.00000 348 4.0896 0.00000 349 4.1264 0.00000 350 4.1434 0.00000 351 4.1767 0.00000 352 4.1837 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8055 2.00000 2 -33.2952 2.00000 3 -33.2144 2.00000 4 -33.2143 2.00000 5 -32.6335 2.00000 6 -32.5389 2.00000 7 -32.3166 2.00000 8 -32.3162 2.00000 9 -27.5103 2.00000 10 -27.5032 2.00000 11 -27.0966 2.00000 12 -27.0885 2.00000 13 -25.5820 2.00000 14 -25.5756 2.00000 15 -25.4510 2.00000 16 -25.4454 2.00000 17 -24.9940 2.00000 18 -24.9921 2.00000 19 -24.7838 2.00000 20 -24.7808 2.00000 21 -24.7544 2.00000 22 -24.7525 2.00000 23 -24.4985 2.00000 24 -24.4968 2.00000 25 -24.2410 2.00000 26 -24.1136 2.00000 27 -23.7417 2.00000 28 -23.7113 2.00000 29 -23.6765 2.00000 30 -23.6599 2.00000 31 -23.4040 2.00000 32 -23.3477 2.00000 33 -23.3355 2.00000 34 -23.3125 2.00000 35 -23.3081 2.00000 36 -23.2636 2.00000 37 -23.1965 2.00000 38 -23.1815 2.00000 39 -23.0979 2.00000 40 -23.0919 2.00000 41 -23.0174 2.00000 42 -22.9600 2.00000 43 -22.9049 2.00000 44 -22.8864 2.00000 45 -22.8369 2.00000 46 -22.7572 2.00000 47 -22.7559 2.00000 48 -22.7402 2.00000 49 -22.7372 2.00000 50 -22.3937 2.00000 51 -21.5106 2.00000 52 -21.4985 2.00000 53 -21.4116 2.00000 54 -21.4079 2.00000 55 -21.3762 2.00000 56 -21.3553 2.00000 57 -21.3406 2.00000 58 -21.3250 2.00000 59 -21.2692 2.00000 60 -21.2582 2.00000 61 -21.2376 2.00000 62 -21.2243 2.00000 63 -17.9948 2.00000 64 -17.8827 2.00000 65 -17.8143 2.00000 66 -17.7775 2.00000 67 -17.7689 2.00000 68 -17.6785 2.00000 69 -17.6587 2.00000 70 -17.3220 2.00000 71 -17.2457 2.00000 72 -17.1501 2.00000 73 -17.1427 2.00000 74 -16.8227 2.00000 75 -16.7769 2.00000 76 -16.7574 2.00000 77 -16.7307 2.00000 78 -16.7162 2.00000 79 -16.7088 2.00000 80 -16.6429 2.00000 81 -16.6418 2.00000 82 -16.5562 2.00000 83 -16.1593 2.00000 84 -16.1500 2.00000 85 -16.0725 2.00000 86 -16.0629 2.00000 87 -16.0394 2.00000 88 -16.0199 2.00000 89 -15.8777 2.00000 90 -15.8618 2.00000 91 -15.8399 2.00000 92 -15.8300 2.00000 93 -15.8218 2.00000 94 -15.8158 2.00000 95 -13.4250 2.00000 96 -13.2674 2.00000 97 -13.1862 2.00000 98 -13.1190 2.00000 99 -13.0533 2.00000 100 -12.9009 2.00000 101 -12.6385 2.00000 102 -12.5456 2.00000 103 -12.4036 2.00000 104 -12.3550 2.00000 105 -12.2340 2.00000 106 -12.2162 2.00000 107 -12.1914 2.00000 108 -12.0263 2.00000 109 -11.8692 2.00000 110 -11.8585 2.00000 111 -11.7564 2.00000 112 -11.6592 2.00000 113 -11.6286 2.00000 114 -11.5262 2.00000 115 -11.5216 2.00000 116 -11.3334 2.00000 117 -11.3231 2.00000 118 -11.1916 2.00000 119 -11.1009 2.00000 120 -11.0624 2.00000 121 -10.9327 2.00000 122 -10.9036 2.00000 123 -10.8989 2.00000 124 -10.8465 2.00000 125 -10.7944 2.00000 126 -10.7928 2.00000 127 -10.7399 2.00000 128 -10.6542 2.00000 129 -10.5744 2.00000 130 -10.5660 2.00000 131 -10.4395 2.00000 132 -10.4112 2.00000 133 -10.3731 2.00000 134 -10.1670 2.00000 135 -10.1552 2.00000 136 -10.0891 2.00000 137 -10.0837 2.00000 138 -10.0470 2.00000 139 -9.9660 2.00000 140 -9.9169 2.00000 141 -9.7104 2.00000 142 -9.6767 2.00000 143 -9.5583 2.00000 144 -9.4190 2.00000 145 -9.4094 2.00000 146 -9.3485 2.00000 147 -9.3217 2.00000 148 -9.2757 2.00000 149 -9.1361 2.00000 150 -9.0384 2.00000 151 -8.9816 2.00000 152 -8.9457 2.00000 153 -8.8883 2.00000 154 -8.6808 2.00000 155 -8.4488 2.00000 156 -8.4030 2.00000 157 -8.3723 2.00000 158 -8.3021 2.00000 159 -8.2121 2.00000 160 -8.1618 2.00000 161 -7.9913 2.00000 162 -7.9870 2.00000 163 -7.9616 2.00000 164 -7.9564 2.00000 165 -7.9167 2.00000 166 -7.8364 2.00000 167 -7.7684 2.00000 168 -7.7611 2.00000 169 -7.7278 2.00000 170 -7.6437 2.00000 171 -7.6377 2.00000 172 -7.5649 2.00000 173 -7.4955 2.00000 174 -7.4836 2.00000 175 -7.4725 2.00000 176 -7.4079 2.00000 177 -7.3897 2.00000 178 -7.2797 2.00000 179 -7.2300 2.00000 180 -7.2116 2.00000 181 -7.1708 2.00000 182 -7.1529 2.00000 183 -7.1185 2.00000 184 -7.0777 2.00000 185 -7.0535 2.00000 186 -7.0438 2.00000 187 -7.0216 2.00000 188 -6.9368 2.00000 189 -6.9341 2.00000 190 -6.8864 2.00000 191 -6.8844 2.00000 192 -6.8152 2.00000 193 -6.8135 2.00000 194 -6.7153 2.00000 195 -6.7132 2.00000 196 -6.6890 2.00000 197 -6.6594 2.00000 198 -6.5292 2.00000 199 -6.4469 2.00000 200 -6.4088 2.00000 201 -6.3548 2.00000 202 -6.3049 2.00000 203 -6.2767 2.00000 204 -6.2169 2.00000 205 -6.1861 2.00000 206 -6.1470 2.00000 207 -6.1054 2.00000 208 -6.0803 2.00000 209 -6.0514 2.00000 210 -6.0463 2.00000 211 -6.0282 2.00000 212 -6.0221 2.00000 213 -6.0158 2.00000 214 -6.0019 2.00000 215 -5.9878 2.00000 216 -5.9859 2.00000 217 -5.9702 2.00000 218 -5.9593 2.00000 219 -5.9240 2.00000 220 -5.9074 2.00000 221 -5.8649 2.00000 222 -5.8612 2.00000 223 -5.8463 2.00000 224 -5.8103 2.00000 225 -5.7883 2.00000 226 -5.7748 2.00000 227 -5.7638 2.00000 228 -5.7530 2.00000 229 -5.7093 2.00000 230 -5.6851 2.00000 231 -5.6799 2.00000 232 -5.6211 2.00000 233 -5.6118 2.00000 234 -5.5024 2.00000 235 -5.4909 2.00000 236 -5.4623 2.00000 237 -5.4018 2.00000 238 -5.3405 2.00000 239 -5.2806 2.00000 240 -5.2724 2.00000 241 -5.1966 2.00000 242 -5.1905 2.00000 243 -5.1713 2.00000 244 -5.1560 2.00000 245 -5.1546 2.00000 246 -5.1169 2.00000 247 -5.1166 2.00000 248 -5.1004 2.00000 249 -5.0814 2.00000 250 -5.0491 2.00000 251 -5.0464 2.00000 252 -5.0143 2.00000 253 -5.0130 2.00000 254 -4.9605 2.00000 255 -4.9215 2.00000 256 -4.9141 2.00000 257 -4.8786 2.00000 258 -4.8763 2.00000 259 -4.8207 2.00000 260 -4.7956 2.00000 261 -4.7723 2.00000 262 -4.7481 2.00000 263 -4.7295 2.00000 264 -4.7040 2.00000 265 -4.6859 2.00000 266 -4.5730 2.00000 267 -4.4608 2.00000 268 -4.3243 2.00000 269 -3.8671 2.00000 270 -3.7033 2.00000 271 -3.6490 2.00000 272 -3.5101 2.00000 273 -3.1555 2.00000 274 -3.0976 2.00000 275 -3.0951 2.00000 276 -3.0724 2.00000 277 -3.0073 2.00000 278 -2.9355 2.00000 279 -2.9339 2.00000 280 -2.9120 2.00000 281 -0.0708 0.00000 282 -0.0381 0.00000 283 0.5463 0.00000 284 0.7183 0.00000 285 0.7501 0.00000 286 0.9032 0.00000 287 0.9259 0.00000 288 1.2297 0.00000 289 1.6149 0.00000 290 1.7099 0.00000 291 1.7246 0.00000 292 1.7767 0.00000 293 1.8684 0.00000 294 1.8938 0.00000 295 1.9789 0.00000 296 2.0875 0.00000 297 2.1216 0.00000 298 2.1477 0.00000 299 2.2290 0.00000 300 2.3499 0.00000 301 2.3765 0.00000 302 2.4227 0.00000 303 2.5147 0.00000 304 2.5617 0.00000 305 2.5904 0.00000 306 2.6380 0.00000 307 2.6929 0.00000 308 2.6960 0.00000 309 2.7752 0.00000 310 2.7980 0.00000 311 2.8322 0.00000 312 2.8967 0.00000 313 2.9232 0.00000 314 3.0000 0.00000 315 3.0295 0.00000 316 3.0831 0.00000 317 3.1672 0.00000 318 3.1737 0.00000 319 3.2197 0.00000 320 3.2288 0.00000 321 3.2389 0.00000 322 3.2638 0.00000 323 3.2777 0.00000 324 3.3597 0.00000 325 3.3939 0.00000 326 3.4232 0.00000 327 3.4574 0.00000 328 3.4809 0.00000 329 3.5336 0.00000 330 3.5900 0.00000 331 3.6084 0.00000 332 3.6463 0.00000 333 3.6689 0.00000 334 3.7320 0.00000 335 3.7541 0.00000 336 3.7597 0.00000 337 3.7800 0.00000 338 3.7966 0.00000 339 3.8061 0.00000 340 3.8174 0.00000 341 3.8746 0.00000 342 3.9071 0.00000 343 3.9101 0.00000 344 3.9379 0.00000 345 3.9723 0.00000 346 4.0535 0.00000 347 4.0549 0.00000 348 4.0812 0.00000 349 4.1152 0.00000 350 4.1207 0.00000 351 4.1676 0.00000 352 4.1738 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.522 -1.096 -0.000 0.001 -0.001 -0.000 0.001 -0.001 -1.096 -1.335 -0.000 0.003 -0.001 -0.000 0.003 -0.001 -0.000 -0.000 -18.264 0.000 -0.000 -17.964 0.000 -0.000 0.001 0.003 0.000 -18.269 0.007 0.000 -17.969 0.007 -0.001 -0.001 -0.000 0.007 -18.261 -0.000 0.007 -17.961 -0.000 -0.000 -17.964 0.000 -0.000 -17.663 0.000 -0.000 0.001 0.003 0.000 -17.969 0.007 0.000 -17.668 0.007 -0.001 -0.001 -0.000 0.007 -17.961 -0.000 0.007 -17.660 -0.000 -0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 0.000 0.000 0.002 -0.000 0.000 0.002 -0.000 0.000 -0.003 -0.001 0.000 0.003 0.001 0.000 0.003 0.001 0.006 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.020 0.000 -0.048 0.021 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.195 0.000 -0.224 0.086 0.000 0.190 -0.072 0.000 0.000 -0.009 0.008 0.001 0.000 0.000 3.139 0.000 0.000 -1.128 0.000 0.000 0.056 -0.040 0.000 0.000 0.000 0.047 -0.224 0.000 2.596 0.367 0.000 -0.650 -0.295 0.000 0.000 -0.037 0.005 0.008 -0.020 0.086 0.000 0.367 3.171 0.000 -0.295 -1.138 0.000 0.000 -0.015 -0.026 -0.026 0.000 0.000 -1.128 0.000 0.000 1.127 0.000 0.000 -0.048 0.032 0.000 0.000 0.000 -0.048 0.190 0.000 -0.650 -0.295 0.000 0.712 0.225 0.000 0.000 0.029 -0.003 -0.007 0.021 -0.072 0.000 -0.295 -1.138 0.000 0.225 1.115 0.000 0.000 0.012 0.020 0.025 0.000 0.000 0.056 0.000 0.000 -0.048 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.040 0.000 0.000 0.032 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.009 0.000 -0.037 -0.015 0.000 0.029 0.012 0.000 0.000 0.005 -0.001 -0.001 -0.004 0.008 0.000 0.005 -0.026 0.000 -0.003 0.020 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.008 -0.026 0.000 -0.007 0.025 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130476 Edisp (eV): -9.52715 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127412.97986126716.39565************ 0.00000 0.00000 713.47029 Hartree136419.92617136409.97791************ -0.00000 -0.00000 440.96923 E(xc) -2505.57393 -2509.41189 -2506.56924 -0.00000 0.00000 2.15025 Local ************************254706.88369 -0.00000 -0.00000 -1104.30509 n-local -683.00419 -691.83543 -680.70286 -0.00000 -0.00000 -2.73429 augment 154.46313 170.03178 155.95910 0.00000 -0.00000 -2.65702 Kinetic 10155.78810 10374.24184 10178.45533 0.00000 -0.00000 -47.30049 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.69981 -11.20512 -8.35799 -0.00000 -0.00000 0.41424 ------------------------------------------------------------------------------------- Total -5.50849 -5.82723 -3.79611 0.00000 0.00000 0.00711 in kB -2.28993 -2.42243 -1.57808 0.00000 0.00000 0.00296 external pressure = -2.10 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.601E+02 0.623E-12 0.134E+04 0.596E+02 -.809E-15 -.133E+04 0.567E+00 0.000E+00 -.136E+01 -.171E-02 0.379E-11 0.177E-02 -.507E+02 0.160E-11 0.874E+03 0.502E+02 0.798E-14 -.871E+03 0.529E+00 0.000E+00 -.317E+01 -.219E-03 0.364E-11 0.343E-02 0.864E+02 -.660E+02 0.667E+03 -.866E+02 0.655E+02 -.664E+03 0.114E+00 0.425E+00 -.240E+01 -.207E-02 0.281E-02 0.747E-03 0.864E+02 0.660E+02 0.667E+03 -.866E+02 -.655E+02 -.664E+03 0.114E+00 -.425E+00 -.240E+01 -.207E-02 -.281E-02 0.747E-03 -.827E+02 0.171E-11 0.774E+03 0.823E+02 -.772E-17 -.773E+03 0.332E+00 0.000E+00 -.606E+00 0.107E-02 -.299E-11 0.558E-02 -.603E+02 0.807E-12 0.135E+04 0.590E+02 0.142E-13 -.134E+04 0.129E+01 0.000E+00 -.255E+01 0.766E-03 -.169E-11 0.148E-02 -.566E+01 -.440E+02 0.135E+04 0.680E+01 0.445E+02 -.135E+04 -.105E+01 -.438E+00 -.307E+01 0.648E-03 -.146E-02 0.512E-03 -.566E+01 0.440E+02 0.135E+04 0.680E+01 -.445E+02 -.135E+04 -.105E+01 0.438E+00 -.307E+01 0.648E-03 0.146E-02 0.512E-03 -.473E+01 0.212E+02 0.230E+03 0.444E+01 -.205E+02 -.229E+03 0.296E+00 -.642E+00 -.107E+01 0.462E-03 0.337E-03 0.851E-03 -.473E+01 -.212E+02 0.230E+03 0.444E+01 0.205E+02 -.229E+03 0.296E+00 0.642E+00 -.107E+01 0.462E-03 -.337E-03 0.851E-03 -.140E+02 0.638E+01 -.130E+03 0.140E+02 -.576E+01 0.132E+03 0.811E-01 -.613E+00 -.190E+01 0.107E-04 -.567E-03 -.506E-03 -.140E+02 -.638E+01 -.130E+03 0.140E+02 0.576E+01 0.132E+03 0.811E-01 0.613E+00 -.190E+01 0.107E-04 0.567E-03 -.506E-03 0.113E+02 -.110E-12 -.152E+03 -.116E+02 0.985E-14 0.153E+03 0.310E+00 0.000E+00 -.152E+01 0.203E-03 -.586E-12 0.290E-03 0.542E+01 -.982E-12 -.136E+03 -.505E+01 -.166E-15 0.137E+03 -.376E+00 0.000E+00 -.120E+01 -.135E-02 0.683E-12 0.127E-02 -.635E+00 0.198E+02 -.151E+03 0.379E+00 -.196E+02 0.153E+03 0.249E+00 -.145E+00 -.188E+01 -.404E-03 0.283E-04 0.170E-03 -.635E+00 -.198E+02 -.151E+03 0.379E+00 0.196E+02 0.153E+03 0.249E+00 0.145E+00 -.188E+01 -.404E-03 -.283E-04 0.170E-03 0.607E+01 0.272E+02 0.782E+02 -.629E+01 -.292E+02 -.742E+02 0.201E+00 0.203E+01 -.412E+01 0.386E-02 0.280E-02 0.485E-03 0.607E+01 -.272E+02 0.782E+02 -.629E+01 0.292E+02 -.742E+02 0.201E+00 -.203E+01 -.412E+01 0.386E-02 -.280E-02 0.485E-03 -.276E+01 0.133E+02 0.109E+03 0.409E+01 -.139E+02 -.108E+03 -.130E+01 0.662E+00 -.569E+00 -.270E-02 0.568E-03 0.499E-02 -.276E+01 -.133E+02 0.109E+03 0.409E+01 0.139E+02 -.108E+03 -.130E+01 -.662E+00 -.569E+00 -.270E-02 -.568E-03 0.499E-02 0.223E+02 0.435E+02 -.858E+03 -.207E+02 -.440E+02 0.865E+03 -.163E+01 0.490E+00 -.689E+01 0.209E-02 0.205E-02 0.326E-03 0.223E+02 -.435E+02 -.858E+03 -.207E+02 0.440E+02 0.865E+03 -.163E+01 -.490E+00 -.689E+01 0.209E-02 -.205E-02 0.326E-03 -.836E+01 0.160E+02 -.845E+03 0.916E+01 -.147E+02 0.853E+03 -.819E+00 -.132E+01 -.770E+01 -.372E-02 -.187E-02 -.607E-02 -.836E+01 -.160E+02 -.845E+03 0.916E+01 0.147E+02 0.853E+03 -.819E+00 0.132E+01 -.770E+01 -.372E-02 0.187E-02 -.607E-02 0.115E+02 0.243E-12 0.866E+03 -.113E+02 0.395E-13 -.866E+03 -.162E+00 0.000E+00 0.125E+00 -.182E-03 0.135E-11 0.385E-02 -.635E+02 0.195E-11 0.288E+03 0.636E+02 -.840E-14 -.287E+03 -.118E+00 0.000E+00 -.783E+00 -.365E-03 0.257E-11 0.596E-02 -.487E+02 -.546E+02 0.622E+03 0.491E+02 0.549E+02 -.621E+03 -.341E+00 -.233E+00 -.695E+00 0.102E-02 0.251E-02 0.369E-02 -.487E+02 0.546E+02 0.622E+03 0.491E+02 -.549E+02 -.621E+03 -.341E+00 0.233E+00 -.695E+00 0.102E-02 -.251E-02 0.369E-02 0.126E+02 0.322E-12 0.100E+04 -.120E+02 0.799E-14 -.100E+04 -.605E+00 0.000E+00 0.553E+00 0.728E-03 -.197E-11 -.179E-02 0.282E+02 -.229E-11 0.110E+04 -.287E+02 -.226E-13 -.110E+04 0.554E+00 0.000E+00 0.614E+00 0.187E-02 -.141E-11 0.350E-02 0.483E+02 -.328E+02 0.110E+04 -.489E+02 0.332E+02 -.110E+04 0.536E+00 -.398E+00 0.102E+01 -.280E-03 -.150E-02 -.667E-03 0.483E+02 0.328E+02 0.110E+04 -.489E+02 -.332E+02 -.110E+04 0.536E+00 0.398E+00 0.102E+01 -.280E-03 0.150E-02 -.667E-03 -.146E+03 -.134E+03 -.143E+03 0.172E+03 0.162E+03 0.161E+03 -.264E+02 -.281E+02 -.184E+02 -.430E-02 0.394E-02 0.166E-02 -.146E+03 0.134E+03 -.143E+03 0.172E+03 -.162E+03 0.161E+03 -.264E+02 0.281E+02 -.184E+02 -.430E-02 -.394E-02 0.166E-02 -.129E+03 0.245E+03 -.304E+02 0.156E+03 -.281E+03 0.362E+02 -.273E+02 0.358E+02 -.582E+01 0.139E-01 -.935E-02 0.360E-02 -.129E+03 -.245E+03 -.304E+02 0.156E+03 0.281E+03 0.362E+02 -.273E+02 -.358E+02 -.582E+01 0.139E-01 0.935E-02 0.360E-02 0.234E+03 0.657E+02 -.131E+03 -.276E+03 -.725E+02 0.147E+03 0.424E+02 0.686E+01 -.160E+02 -.826E-03 0.467E-02 -.259E-02 0.234E+03 -.657E+02 -.131E+03 -.276E+03 0.725E+02 0.147E+03 0.424E+02 -.686E+01 -.160E+02 -.826E-03 -.467E-02 -.259E-02 -.877E+02 -.200E+03 -.847E+02 0.102E+03 0.238E+03 0.962E+02 -.139E+02 -.382E+02 -.116E+02 0.690E-02 0.529E-02 -.339E-02 -.877E+02 0.200E+03 -.847E+02 0.102E+03 -.238E+03 0.962E+02 -.139E+02 0.382E+02 -.116E+02 0.690E-02 -.529E-02 -.339E-02 -.543E+02 0.216E+03 -.576E+02 0.611E+02 -.257E+03 0.687E+02 -.681E+01 0.403E+02 -.112E+02 0.455E-02 0.254E-02 0.122E-01 -.543E+02 -.216E+03 -.576E+02 0.611E+02 0.257E+03 0.687E+02 -.681E+01 -.403E+02 -.112E+02 0.455E-02 -.254E-02 0.122E-01 0.199E+03 -.391E+02 0.115E+02 -.236E+03 0.518E+02 -.439E+01 0.372E+02 -.126E+02 -.711E+01 -.186E-01 0.165E-02 0.412E-02 0.199E+03 0.391E+02 0.115E+02 -.236E+03 -.518E+02 -.439E+01 0.372E+02 0.126E+02 -.711E+01 -.186E-01 -.165E-02 0.412E-02 0.166E+02 -.185E+02 0.611E+03 -.220E+02 0.289E+02 -.643E+03 0.530E+01 -.104E+02 0.329E+02 0.242E-02 0.105E-01 0.110E-01 0.166E+02 0.185E+02 0.611E+03 -.220E+02 -.289E+02 -.643E+03 0.530E+01 0.104E+02 0.329E+02 0.242E-02 -.105E-01 0.110E-01 -.690E+02 0.176E+02 0.654E+03 0.770E+02 -.164E+02 -.695E+03 -.797E+01 -.117E+01 0.412E+02 -.653E-03 0.312E-03 0.447E-02 -.690E+02 -.176E+02 0.654E+03 0.770E+02 0.164E+02 -.695E+03 -.797E+01 0.117E+01 0.412E+02 -.653E-03 -.312E-03 0.447E-02 0.128E+03 -.651E-12 -.170E+03 -.916E+02 0.246E-13 0.185E+03 -.365E+02 0.000E+00 -.154E+02 0.646E-02 0.175E-11 0.123E-02 -.372E+02 0.434E+02 0.629E+03 0.595E+02 -.261E+02 -.635E+03 -.223E+02 -.174E+02 0.579E+01 -.933E-02 0.325E-03 0.682E-02 -.372E+02 -.434E+02 0.629E+03 0.595E+02 0.261E+02 -.635E+03 -.223E+02 0.174E+02 0.579E+01 -.933E-02 -.325E-03 0.682E-02 -.188E+03 -.112E+03 -.224E+03 0.211E+03 0.110E+03 0.260E+03 -.225E+02 0.253E+01 -.366E+02 -.482E-02 -.228E-02 -.148E-02 -.188E+03 0.112E+03 -.224E+03 0.211E+03 -.110E+03 0.260E+03 -.225E+02 -.253E+01 -.366E+02 -.482E-02 0.228E-02 -.148E-02 -.181E+02 0.157E+03 -.307E+03 -.110E+02 -.149E+03 0.332E+03 0.291E+02 -.742E+01 -.249E+02 0.523E-03 -.503E-02 -.571E-02 -.181E+02 -.157E+03 -.307E+03 -.110E+02 0.149E+03 0.332E+03 0.291E+02 0.742E+01 -.249E+02 0.523E-03 0.503E-02 -.571E-02 0.489E+02 0.678E+02 0.539E+03 -.590E+02 -.430E+02 -.555E+03 0.102E+02 -.248E+02 0.159E+02 0.139E-02 -.169E-03 0.925E-02 0.489E+02 -.678E+02 0.539E+03 -.590E+02 0.430E+02 -.555E+03 0.102E+02 0.248E+02 0.159E+02 0.139E-02 0.169E-03 0.925E-02 0.719E+02 -.250E+03 -.644E+03 -.819E+02 0.284E+03 0.632E+03 0.100E+02 -.344E+02 0.120E+02 -.272E-02 -.439E-02 -.400E-02 0.719E+02 0.250E+03 -.644E+03 -.819E+02 -.284E+03 0.632E+03 0.100E+02 0.344E+02 0.120E+02 -.272E-02 0.439E-02 -.400E-02 0.133E+03 0.287E+03 -.750E+03 -.149E+03 -.321E+03 0.744E+03 0.161E+02 0.336E+02 0.608E+01 0.481E-02 0.406E-02 0.720E-03 0.133E+03 -.287E+03 -.750E+03 -.149E+03 0.321E+03 0.744E+03 0.161E+02 -.336E+02 0.608E+01 0.481E-02 -.406E-02 0.720E-03 -.263E+03 0.218E+02 -.655E+03 0.299E+03 -.168E+02 0.641E+03 -.362E+02 -.499E+01 0.133E+02 0.313E-02 -.201E-02 0.253E-02 -.263E+03 -.218E+02 -.655E+03 0.299E+03 0.168E+02 0.641E+03 -.362E+02 0.499E+01 0.133E+02 0.313E-02 0.201E-02 0.253E-02 0.186E+03 -.196E+03 -.721E+03 -.207E+03 0.224E+03 0.712E+03 0.210E+02 -.278E+02 0.835E+01 -.130E-02 0.498E-02 0.689E-02 0.186E+03 0.196E+03 -.721E+03 -.207E+03 -.224E+03 0.712E+03 0.210E+02 0.278E+02 0.835E+01 -.130E-02 -.498E-02 0.689E-02 0.131E+03 0.221E+03 -.659E+03 -.147E+03 -.248E+03 0.648E+03 0.168E+02 0.265E+02 0.110E+02 -.600E-02 -.107E-01 -.426E-02 0.131E+03 -.221E+03 -.659E+03 -.147E+03 0.248E+03 0.648E+03 0.168E+02 -.265E+02 0.110E+02 -.600E-02 0.107E-01 -.426E-02 -.280E+03 0.567E+02 -.750E+03 0.320E+03 -.642E+02 0.746E+03 -.401E+02 0.748E+01 0.476E+01 -.727E-02 0.312E-02 -.536E-02 -.280E+03 -.567E+02 -.750E+03 0.320E+03 0.642E+02 0.746E+03 -.401E+02 -.748E+01 0.476E+01 -.727E-02 -.312E-02 -.536E-02 0.129E+01 0.487E+02 -.125E+04 0.315E+01 -.474E+02 0.131E+04 -.446E+01 -.130E+01 -.531E+02 0.267E-02 0.168E-02 -.114E-01 0.129E+01 -.487E+02 -.125E+04 0.315E+01 0.474E+02 0.131E+04 -.446E+01 0.130E+01 -.531E+02 0.267E-02 -.168E-02 -.114E-01 0.348E+02 0.194E+02 -.125E+04 -.424E+02 -.200E+02 0.130E+04 0.768E+01 0.646E+00 -.535E+02 -.320E-03 0.616E-03 -.166E-01 0.348E+02 -.194E+02 -.125E+04 -.424E+02 0.200E+02 0.130E+04 0.768E+01 -.646E+00 -.535E+02 -.320E-03 -.616E-03 -.166E-01 -.126E+03 -.183E-11 -.587E+03 0.950E+02 -.274E-13 0.569E+03 0.314E+02 0.000E+00 0.181E+02 -.602E-02 0.271E-11 0.876E-02 0.138E+03 -.496E-12 -.259E+03 -.103E+03 -.272E-13 0.268E+03 -.355E+02 0.000E+00 -.841E+01 0.208E-02 -.231E-11 0.271E-02 -.147E+03 -.821E-12 -.570E+03 0.116E+03 -.317E-13 0.559E+03 0.304E+02 0.000E+00 0.111E+02 0.136E-02 -.100E-11 0.580E-02 -.139E+01 -.646E+02 0.901E+03 -.673E+01 0.970E+02 -.907E+03 0.813E+01 -.324E+02 0.576E+01 0.283E-02 -.238E-02 0.316E-02 -.139E+01 0.646E+02 0.901E+03 -.673E+01 -.970E+02 -.907E+03 0.813E+01 0.324E+02 0.576E+01 0.283E-02 0.238E-02 0.316E-02 0.123E+03 -.129E+03 -.567E+03 -.122E+03 0.128E+03 0.529E+03 -.108E+01 0.101E+01 0.383E+02 -.192E-02 0.700E-02 0.240E-02 0.123E+03 0.129E+03 -.567E+03 -.122E+03 -.128E+03 0.529E+03 -.108E+01 -.101E+01 0.383E+02 -.192E-02 -.700E-02 0.240E-02 0.101E+03 0.166E+03 -.545E+03 -.109E+03 -.167E+03 0.510E+03 0.801E+01 0.120E+01 0.353E+02 0.331E-02 -.231E-02 -.212E-02 0.101E+03 -.166E+03 -.545E+03 -.109E+03 0.167E+03 0.510E+03 0.801E+01 -.120E+01 0.353E+02 0.331E-02 0.231E-02 -.212E-02 0.150E+02 0.626E+01 0.862E+03 0.570E+01 0.352E+01 -.838E+03 -.207E+02 -.976E+01 -.241E+02 -.246E-02 -.504E-02 -.754E-02 0.150E+02 -.626E+01 0.862E+03 0.570E+01 -.352E+01 -.838E+03 -.207E+02 0.976E+01 -.241E+02 -.246E-02 0.504E-02 -.754E-02 0.612E+02 -.156E-11 0.274E+03 -.382E+02 -.138E-13 -.242E+03 -.230E+02 0.000E+00 -.320E+02 0.823E-03 -.938E-12 -.107E-02 -.135E+03 0.181E-11 -.948E+03 0.140E+03 -.126E-13 0.908E+03 -.494E+01 0.000E+00 0.397E+02 0.849E-02 -.938E-12 -.113E-01 0.416E+02 -.199E-12 0.873E+02 -.435E+02 0.196E-14 -.956E+02 0.185E+01 0.000E+00 0.829E+01 0.487E-03 0.257E-12 0.111E-02 0.895E+02 -.344E-12 -.925E+02 -.966E+02 -.446E-15 0.972E+02 0.708E+01 0.000E+00 -.466E+01 0.776E-03 0.216E-12 0.248E-03 0.535E+02 0.969E+01 0.149E+03 -.593E+02 -.986E+01 -.153E+03 0.578E+01 0.151E+00 0.374E+01 -.440E-03 0.542E-05 0.405E-03 0.535E+02 -.969E+01 0.149E+03 -.593E+02 0.986E+01 -.153E+03 0.578E+01 -.151E+00 0.374E+01 -.440E-03 -.542E-05 0.405E-03 -.114E+01 0.529E+02 0.311E+02 0.946E+00 -.582E+02 -.259E+02 0.165E+00 0.523E+01 -.518E+01 -.370E-03 -.100E-03 0.840E-03 -.114E+01 -.529E+02 0.311E+02 0.946E+00 0.582E+02 -.259E+02 0.165E+00 -.523E+01 -.518E+01 -.370E-03 0.100E-03 0.840E-03 -.420E+02 -.695E+01 0.732E+02 0.448E+02 0.533E+01 -.808E+02 -.273E+01 0.167E+01 0.758E+01 -.535E-03 -.184E-03 0.277E-03 -.420E+02 0.695E+01 0.732E+02 0.448E+02 -.533E+01 -.808E+02 -.273E+01 -.167E+01 0.758E+01 -.535E-03 0.184E-03 0.277E-03 0.202E+02 -.446E+02 -.189E+02 -.272E+02 0.480E+02 0.184E+02 0.706E+01 -.339E+01 0.498E+00 -.139E-03 -.291E-03 -.207E-03 0.202E+02 0.446E+02 -.189E+02 -.272E+02 -.480E+02 0.184E+02 0.706E+01 0.339E+01 0.498E+00 -.139E-03 0.291E-03 -.207E-03 -.630E+02 0.268E+02 -.688E+02 0.707E+02 -.257E+02 0.707E+02 -.773E+01 -.106E+01 -.197E+01 0.929E-03 -.335E-03 -.231E-03 -.630E+02 -.268E+02 -.688E+02 0.707E+02 0.257E+02 0.707E+02 -.773E+01 0.106E+01 -.197E+01 0.929E-03 0.335E-03 -.231E-03 -.552E+01 0.510E+02 0.530E+02 0.495E+01 -.548E+02 -.603E+02 0.601E+00 0.377E+01 0.733E+01 -.118E-03 -.354E-03 0.187E-03 -.552E+01 -.510E+02 0.530E+02 0.495E+01 0.548E+02 -.603E+02 0.601E+00 -.377E+01 0.733E+01 -.118E-03 0.354E-03 0.187E-03 0.854E+01 0.886E+02 0.976E+02 -.860E+01 -.965E+02 -.989E+02 0.736E-01 0.787E+01 0.133E+01 0.809E-04 0.953E-04 0.100E-02 0.854E+01 -.886E+02 0.976E+02 -.860E+01 0.965E+02 -.989E+02 0.736E-01 -.787E+01 0.133E+01 0.809E-04 -.953E-04 0.100E-02 -.151E+02 0.273E+01 0.141E+02 0.186E+02 -.153E+01 -.807E+01 -.349E+01 -.123E+01 -.596E+01 0.471E-04 0.192E-03 0.159E-02 -.151E+02 -.273E+01 0.141E+02 0.186E+02 0.153E+01 -.807E+01 -.349E+01 0.123E+01 -.596E+01 0.471E-04 -.192E-03 0.159E-02 -.359E+02 -.669E-12 -.218E+03 0.368E+02 0.487E-14 0.226E+03 -.875E+00 0.000E+00 -.849E+01 -.924E-03 0.430E-12 -.328E-03 -.933E+02 0.633E-12 -.540E+02 0.101E+03 0.392E-14 0.504E+02 -.774E+01 0.000E+00 0.361E+01 -.133E-03 0.324E-12 0.573E-03 0.439E+02 0.119E-12 0.528E+02 -.467E+02 0.360E-15 -.604E+02 0.276E+01 0.000E+00 0.762E+01 0.314E-03 -.314E-12 0.312E-03 -.391E+02 -.327E-12 -.180E+03 0.400E+02 0.327E-14 0.187E+03 -.837E+00 0.000E+00 -.698E+01 0.996E-04 -.185E-12 -.377E-03 0.933E+02 0.177E-13 -.116E+03 -.100E+03 -.286E-14 0.121E+03 0.665E+01 0.000E+00 -.524E+01 0.161E-03 -.275E-12 0.263E-03 -.106E+03 0.136E-12 -.554E+02 0.114E+03 -.509E-14 0.518E+02 -.772E+01 0.000E+00 0.355E+01 -.261E-03 -.154E-12 -.442E-05 -.505E+02 0.220E+02 0.965E+02 0.556E+02 -.244E+02 -.927E+02 -.507E+01 0.235E+01 -.381E+01 0.188E-03 -.366E-03 0.442E-03 -.505E+02 -.220E+02 0.965E+02 0.556E+02 0.244E+02 -.927E+02 -.507E+01 -.235E+01 -.381E+01 0.188E-03 0.366E-03 0.442E-03 0.200E+02 0.491E+02 0.193E+03 -.221E+02 -.553E+02 -.197E+03 0.210E+01 0.611E+01 0.398E+01 0.160E-03 -.485E-03 0.211E-03 0.200E+02 -.491E+02 0.193E+03 -.221E+02 0.553E+02 -.197E+03 0.210E+01 -.611E+01 0.398E+01 0.160E-03 0.485E-03 0.211E-03 0.629E+02 -.192E+02 -.164E+03 -.696E+02 0.174E+02 0.168E+03 0.670E+01 0.188E+01 -.430E+01 -.194E-03 0.489E-03 -.149E-03 0.629E+02 0.192E+02 -.164E+03 -.696E+02 -.174E+02 0.168E+03 0.670E+01 -.188E+01 -.430E+01 -.194E-03 -.489E-03 -.149E-03 -.920E+01 -.465E+02 -.163E+03 0.149E+02 0.499E+02 0.167E+03 -.571E+01 -.342E+01 -.393E+01 0.153E-03 0.743E-03 0.122E-03 -.920E+01 0.465E+02 -.163E+03 0.149E+02 -.499E+02 0.167E+03 -.571E+01 0.342E+01 -.393E+01 0.153E-03 -.743E-03 0.122E-03 0.434E+02 0.151E+02 -.191E+03 -.478E+02 -.125E+02 0.198E+03 0.443E+01 -.268E+01 -.635E+01 0.622E-03 -.316E-03 -.700E-03 0.434E+02 -.151E+02 -.191E+03 -.478E+02 0.125E+02 0.198E+03 0.443E+01 0.268E+01 -.635E+01 0.622E-03 0.316E-03 -.700E-03 -.115E+02 0.499E+02 -.132E+03 0.171E+02 -.531E+02 0.135E+03 -.558E+01 0.316E+01 -.209E+01 0.596E-03 -.497E-03 -.431E-03 -.115E+02 -.499E+02 -.132E+03 0.171E+02 0.531E+02 0.135E+03 -.558E+01 -.316E+01 -.209E+01 0.596E-03 0.497E-03 -.431E-03 0.175E+02 0.696E+02 0.167E+03 -.187E+02 -.772E+02 -.169E+03 0.125E+01 0.756E+01 0.170E+01 -.184E-03 -.485E-03 -.317E-03 0.175E+02 -.696E+02 0.167E+03 -.187E+02 0.772E+02 -.169E+03 0.125E+01 -.756E+01 0.170E+01 -.184E-03 0.485E-03 -.317E-03 0.455E+02 -.368E+02 0.198E+03 -.499E+02 0.416E+02 -.202E+03 0.438E+01 -.488E+01 0.436E+01 -.265E-03 -.350E-03 -.442E-03 0.455E+02 0.368E+02 0.198E+03 -.499E+02 -.416E+02 -.202E+03 0.438E+01 0.488E+01 0.436E+01 -.265E-03 0.350E-03 -.442E-03 -.169E+02 -.503E-12 0.146E+03 0.197E+02 0.111E-15 -.153E+03 -.276E+01 0.000E+00 0.678E+01 0.316E-04 -.285E-12 0.235E-03 0.652E+02 -.524E-12 -.205E+03 -.728E+02 0.783E-15 0.209E+03 0.760E+01 0.000E+00 -.380E+01 0.585E-03 -.159E-12 -.456E-03 0.848E+02 -.110E-12 0.519E+02 -.930E+02 -.155E-14 -.525E+02 0.822E+01 0.000E+00 0.556E+00 -.251E-03 -.294E-12 -.416E-04 -.801E+02 0.228E-12 -.211E+03 0.864E+02 -.272E-14 0.217E+03 -.628E+01 0.000E+00 -.578E+01 0.980E-03 -.109E-12 -.110E-02 ----------------------------------------------------------------------------------------------- 0.662E+02 0.486E-11 0.129E+03 0.426E-12 0.494E-12 -.659E-11 -.662E+02 0.000E+00 -.129E+03 -.133E-01 0.694E-11 0.551E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.95650 8.02780 1.53370 -0.003073 0.000000 0.001347 4.45810 8.02780 4.06929 0.003132 0.000000 0.007554 5.58715 13.20122 4.57071 -0.000614 0.003705 -0.001417 5.58715 2.85438 4.57071 -0.000614 -0.003705 -0.001417 0.02025 0.00000 4.20396 -0.000806 0.000000 -0.000206 3.41141 0.00000 1.34625 -0.003548 0.000000 0.001226 2.87405 4.94964 2.17720 -0.002887 -0.001131 0.003950 2.87405 11.10596 2.17720 -0.002887 0.001131 0.003950 8.87603 12.17439 3.26169 -0.003367 -0.003126 0.003242 8.87603 3.88121 3.26169 -0.003367 0.003126 0.003242 1.39875 12.19689 7.98094 0.005772 0.000254 -0.002641 1.39875 3.85871 7.98094 0.005772 -0.000254 -0.002641 8.39168 0.00000 8.23108 -0.001986 0.000000 -0.005838 3.45921 8.02780 7.97090 -0.003551 0.000000 -0.009551 6.17088 11.79215 8.21122 0.003335 -0.005541 -0.007749 6.17088 4.26345 8.21122 0.003335 0.005541 -0.007749 8.53482 13.35033 6.15885 -0.024780 0.000651 -0.008788 8.53482 2.70527 6.15885 -0.024780 -0.000651 -0.008788 3.78867 10.75299 5.93803 0.015678 -0.009550 -0.020862 3.78867 5.30261 5.93803 0.015678 0.009550 -0.020862 8.52314 13.28423 9.90437 0.002394 -0.007004 0.012536 8.52314 2.77137 9.90437 0.002394 0.007004 0.012536 3.57039 10.76152 9.81354 0.005773 0.015852 0.055166 3.57039 5.29408 9.81354 0.005773 -0.015852 0.055166 1.38033 8.02780 2.76824 0.000806 0.000000 0.003990 7.55665 8.02780 4.89652 0.003795 0.000000 -0.003251 2.76415 14.11929 3.69400 -0.004194 -0.002153 -0.002617 2.76415 1.93631 3.69400 -0.004194 0.002153 -0.002617 6.44734 0.00000 2.00654 0.004178 0.000000 -0.003515 0.40693 0.00000 1.02641 -0.002856 0.000000 -0.006928 5.69149 5.71262 1.17299 0.000926 0.004649 -0.006051 5.69149 10.34298 1.17299 0.000926 -0.004649 -0.006051 4.76669 11.64499 6.59726 -0.000404 0.006764 0.008379 4.76669 4.41061 6.59726 -0.000404 -0.006764 0.008379 9.50304 12.28232 6.44706 0.005057 -0.008055 0.002483 9.50304 3.77328 6.44706 0.005057 0.008055 0.002483 7.19516 13.04434 6.66354 0.015175 0.004039 0.002457 7.19516 3.01126 6.66354 0.015175 -0.004039 0.002457 9.02999 14.68040 6.61151 0.002044 0.008389 0.007820 9.02999 1.37520 6.61151 0.002044 -0.008389 0.007820 3.94688 9.35444 6.39252 -0.009345 -0.010171 0.000145 3.94688 6.70116 6.39252 -0.009345 0.010171 0.000145 2.38695 11.24136 6.19063 -0.001509 0.000957 0.009707 2.38695 4.81424 6.19063 -0.001509 -0.000957 0.009707 8.42329 13.47638 4.63137 0.001299 -0.002501 -0.003731 8.42329 2.57922 4.63137 0.001299 0.002501 -0.003731 4.03765 10.78433 4.45858 -0.002256 -0.002717 0.007841 4.03765 5.27127 4.45858 -0.002256 0.002717 0.007841 1.47655 8.02780 7.12952 -0.004903 0.000000 -0.003272 7.80914 10.48538 3.18818 0.013047 -0.005282 -0.005006 7.80914 5.57022 3.18818 0.013047 0.005282 -0.005006 2.08868 14.03435 7.10969 0.001918 0.005636 -0.004241 2.08868 2.02125 7.10969 0.001918 -0.005636 -0.004241 7.32642 10.12254 7.51241 0.028182 -0.004067 -0.003849 7.32642 5.93306 7.51241 0.028182 0.004067 -0.003849 0.80759 10.99458 4.00959 0.001294 0.003904 -0.000239 0.80759 5.06102 4.00959 0.001294 -0.003904 -0.000239 2.98224 11.99424 9.15598 -0.000872 -0.007539 0.000230 2.98224 4.06136 9.15598 -0.000872 0.007539 0.000230 7.74953 12.06871 9.43682 0.008230 0.014581 0.001663 7.74953 3.98689 9.43682 0.008230 -0.014581 0.001663 0.24605 13.24553 9.21237 -0.015448 0.002807 -0.000948 0.24605 2.81007 9.21237 -0.015448 -0.002807 -0.000948 7.77282 14.50774 9.38000 0.005299 -0.002643 -0.010495 7.77282 1.54786 9.38000 0.005299 0.002643 -0.010495 2.85551 9.56850 9.14799 -0.000041 -0.011941 -0.011598 2.85551 6.48710 9.14799 -0.000041 0.011941 -0.011598 5.00767 10.70616 9.42527 -0.003963 -0.003808 -0.003306 5.00767 5.34944 9.42527 -0.003963 0.003808 -0.003306 8.64244 13.32996 11.33868 -0.000583 -0.001380 0.003532 8.64244 2.72564 11.33868 -0.000583 0.001380 0.003532 3.36343 10.74369 11.23561 0.004589 -0.004147 -0.040408 3.36343 5.31191 11.23561 0.004589 0.004147 -0.040408 5.35787 8.02780 8.67886 0.007087 0.000000 -0.003126 6.51212 0.00000 7.33177 0.002773 0.000000 0.000528 0.74154 0.00000 8.82178 0.006511 0.000000 0.007408 0.58555 2.95829 2.00695 -0.003813 0.000106 -0.003184 0.58555 13.09731 2.00695 -0.003813 -0.000106 -0.003184 5.28579 13.62318 8.71322 -0.006619 -0.009304 0.002592 5.28579 2.43242 8.71322 -0.006619 0.009304 0.002592 0.43086 10.39407 8.63574 0.003871 -0.001244 0.005812 0.43086 5.66153 8.63574 0.003871 0.001244 0.005812 7.28162 3.11963 2.07447 -0.007987 -0.002988 -0.011556 7.28162 12.93597 2.07447 -0.007987 0.002988 -0.011556 5.33239 0.00000 4.82154 -0.011288 0.000000 0.005060 0.91010 0.00000 11.40808 -0.033911 0.000000 -0.031328 1.24173 8.02780 6.18943 -0.003462 0.000000 0.007504 0.65008 8.02780 7.64103 0.002825 0.000000 0.001721 6.95905 10.44612 2.64373 -0.000174 0.002182 0.006639 6.95905 5.60948 2.64373 -0.000174 -0.002182 0.006639 7.77068 9.76721 3.88150 -0.000944 -0.000196 -0.001467 7.77068 6.28839 3.88150 -0.000944 0.000196 -0.001467 2.38889 13.84523 6.19852 -0.000423 -0.003048 0.003694 2.38889 2.21037 6.19852 -0.000423 0.003048 0.003694 1.19909 14.45710 7.01122 0.003300 -0.003522 0.002379 1.19909 1.59850 7.01122 0.003300 0.003522 0.002379 8.28165 10.24116 7.72706 -0.018820 0.004138 -0.002361 8.28165 5.81444 7.72706 -0.018820 -0.004138 -0.002361 7.27831 9.68300 6.64277 0.006837 0.008998 0.009823 7.27831 6.37260 6.64277 0.006837 -0.008998 0.009823 0.80455 10.02183 3.85472 0.000093 -0.000208 0.001644 0.80455 6.03377 3.85472 0.000093 0.000208 0.001644 1.32128 11.14940 4.87001 -0.002740 0.001074 -0.000836 1.32128 4.90620 4.87001 -0.002740 -0.001074 -0.000836 5.47850 8.02780 9.64250 -0.001052 0.000000 0.001515 6.24214 8.02780 8.28304 0.000367 0.000000 -0.012281 6.16230 0.00000 6.41591 -0.001900 0.000000 -0.001029 0.87798 0.00000 9.82147 0.001644 0.000000 0.000304 5.73736 0.00000 7.91791 -0.001704 0.000000 0.001287 1.62335 0.00000 8.42157 -0.005092 0.000000 0.004718 1.34347 2.59908 2.57695 0.002150 -0.001119 -0.000456 1.34347 13.45652 2.57695 0.002150 0.001119 -0.000456 0.31300 2.14662 1.49546 0.000237 -0.000211 -0.000880 0.31300 13.90898 1.49546 0.000237 0.000211 -0.000880 4.49940 13.40779 9.25951 -0.000614 -0.002353 -0.003288 4.49940 2.64781 9.25951 -0.000614 0.002353 -0.003288 6.00206 14.05799 9.24664 0.001372 0.000901 0.000371 6.00206 1.99761 9.24664 0.001372 -0.000901 0.000371 9.51986 10.70746 9.41226 0.000338 -0.000635 -0.002196 9.51986 5.34814 9.41226 0.000338 0.000635 -0.002196 1.27192 9.92786 8.97078 -0.006720 0.003599 -0.002889 1.27192 6.12774 8.97078 -0.006720 -0.003599 -0.002889 7.10888 2.17278 1.84359 -0.003342 0.005322 0.005124 7.10888 13.88282 1.84359 -0.003342 -0.005322 0.005124 6.72303 3.71444 1.51686 0.005796 -0.007758 0.010017 6.72303 12.34116 1.51686 0.005796 0.007758 0.010017 5.68473 0.00000 3.88613 0.000673 0.000000 0.002875 0.05393 0.00000 11.86765 -0.015740 0.000000 -0.003703 4.35849 0.00000 4.73405 0.004740 0.000000 0.003735 1.60629 0.00000 12.07997 0.013246 0.000000 0.024888 ----------------------------------------------------------------------------------- total drift: -0.011767 0.000000 0.010577 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4810234510 eV energy without entropy= -680.4810234510 energy(sigma->0) = -680.48102345 d Force = 0.1060354E-03[-0.547E-05, 0.218E-03] d Energy = 0.1029602E-03 0.308E-05 d Force = 0.6767278E+00[ 0.677E+00, 0.677E+00] d Ewald = 0.6767278E+00-0.184E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1209549E-03 (-0.2959982E-02) number of electron 559.9999998 magnetization augmentation part 34.9607052 magnetization free energy = -0.670954002213E+03 energy without entropy= -0.670954002213E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.4966855E-04 (-0.6905828E-04) number of electron 559.9999998 magnetization augmentation part 34.9606583 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0093 1.0093 free energy = -0.670954051882E+03 energy without entropy= -0.670954051882E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3999550E-05 (-0.2429966E-05) number of electron 559.9999998 magnetization augmentation part 34.9606583 magnetization free energy = -0.670954047882E+03 energy without entropy= -0.670954047882E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1048 2 -39.8122 3 -39.5740 4 -39.5740 5 -39.9187 6 -40.5803 7 -40.4916 8 -40.4916 9 -44.2025 10 -44.2025 11 -42.4052 12 -42.4052 13 -42.3437 14 -42.3829 15 -42.3179 16 -42.3179 17 -99.0779 18 -99.0779 19 -98.7272 20 -98.7272 21 -97.1068 22 -97.1068 23 -97.2274 24 -97.2274 25 -98.1608 26 -98.3628 27 -98.1816 28 -98.1816 29 -98.0946 30 -97.5065 31 -98.1312 32 -98.1312 33 -78.2726 34 -78.2726 35 -78.5312 36 -78.5312 37 -78.5174 38 -78.5174 39 -78.6913 40 -78.6913 41 -78.2741 42 -78.2741 43 -78.4100 44 -78.4100 45 -78.9738 46 -78.9738 47 -78.2509 48 -78.2509 49 -79.3980 50 -80.2890 51 -80.2890 52 -78.9197 53 -78.9197 54 -78.9998 55 -78.9998 56 -79.9812 57 -79.9812 58 -77.0356 59 -77.0356 60 -76.8810 61 -76.8810 62 -76.8347 63 -76.8347 64 -76.9940 65 -76.9940 66 -77.2198 67 -77.2198 68 -76.9412 69 -76.9412 70 -76.1860 71 -76.1860 72 -76.2936 73 -76.2936 74 -78.5381 75 -78.6460 76 -77.9829 77 -80.2103 78 -80.2103 79 -78.1386 80 -78.1386 81 -78.5424 82 -78.5424 83 -80.3645 84 -80.3645 85 -79.5681 86 -77.9155 87 -43.4525 88 -43.2298 89 -43.3000 90 -43.3000 91 -43.5176 92 -43.5176 93 -42.7790 94 -42.7790 95 -42.4257 96 -42.4257 97 -42.3860 98 -42.3860 99 -42.8824 100 -42.8824 101 -43.6333 102 -43.6333 103 -42.6317 104 -42.6317 105 -42.3572 106 -42.4916 107 -42.3572 108 -40.8519 109 -42.5851 110 -42.2753 111 -43.2187 112 -43.2187 113 -43.4014 114 -43.4014 115 -41.7179 116 -41.7179 117 -41.4471 118 -41.4471 119 -42.1691 120 -42.1691 121 -41.3493 122 -41.3493 123 -43.6870 124 -43.6870 125 -43.7797 126 -43.7797 127 -42.8992 128 -41.7075 129 -43.4413 130 -42.0002 E-fermi : -2.6579 XC(G=0): -3.8721 alpha+bet : -3.0568 Fermi energy: -2.6578965717 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8050 2.00000 2 -33.2953 2.00000 3 -33.2138 2.00000 4 -33.2138 2.00000 5 -32.6345 2.00000 6 -32.5387 2.00000 7 -32.3169 2.00000 8 -32.3164 2.00000 9 -27.5113 2.00000 10 -27.5042 2.00000 11 -27.0974 2.00000 12 -27.0893 2.00000 13 -25.5836 2.00000 14 -25.5772 2.00000 15 -25.4502 2.00000 16 -25.4446 2.00000 17 -24.9930 2.00000 18 -24.9912 2.00000 19 -24.7821 2.00000 20 -24.7791 2.00000 21 -24.7531 2.00000 22 -24.7511 2.00000 23 -24.4968 2.00000 24 -24.4951 2.00000 25 -24.2418 2.00000 26 -24.1137 2.00000 27 -23.7429 2.00000 28 -23.7124 2.00000 29 -23.6743 2.00000 30 -23.6582 2.00000 31 -23.4045 2.00000 32 -23.3498 2.00000 33 -23.3386 2.00000 34 -23.3116 2.00000 35 -23.3088 2.00000 36 -23.2631 2.00000 37 -23.1983 2.00000 38 -23.1830 2.00000 39 -23.1007 2.00000 40 -23.0936 2.00000 41 -23.0176 2.00000 42 -22.9589 2.00000 43 -22.9015 2.00000 44 -22.8840 2.00000 45 -22.8361 2.00000 46 -22.7599 2.00000 47 -22.7578 2.00000 48 -22.7416 2.00000 49 -22.7376 2.00000 50 -22.3926 2.00000 51 -21.5116 2.00000 52 -21.4997 2.00000 53 -21.4217 2.00000 54 -21.4170 2.00000 55 -21.3790 2.00000 56 -21.3593 2.00000 57 -21.3300 2.00000 58 -21.3144 2.00000 59 -21.2675 2.00000 60 -21.2559 2.00000 61 -21.2384 2.00000 62 -21.2252 2.00000 63 -17.9921 2.00000 64 -17.8830 2.00000 65 -17.8143 2.00000 66 -17.7834 2.00000 67 -17.7684 2.00000 68 -17.6683 2.00000 69 -17.6523 2.00000 70 -17.3220 2.00000 71 -17.2456 2.00000 72 -17.1741 2.00000 73 -17.1508 2.00000 74 -16.8228 2.00000 75 -16.7771 2.00000 76 -16.7570 2.00000 77 -16.7310 2.00000 78 -16.7155 2.00000 79 -16.7067 2.00000 80 -16.6435 2.00000 81 -16.6419 2.00000 82 -16.5359 2.00000 83 -16.1612 2.00000 84 -16.1504 2.00000 85 -16.0721 2.00000 86 -16.0624 2.00000 87 -16.0386 2.00000 88 -16.0199 2.00000 89 -15.8788 2.00000 90 -15.8617 2.00000 91 -15.8402 2.00000 92 -15.8321 2.00000 93 -15.8213 2.00000 94 -15.8160 2.00000 95 -13.4747 2.00000 96 -13.3186 2.00000 97 -13.1936 2.00000 98 -13.1130 2.00000 99 -12.9928 2.00000 100 -12.8174 2.00000 101 -12.6401 2.00000 102 -12.5440 2.00000 103 -12.4055 2.00000 104 -12.3560 2.00000 105 -12.2310 2.00000 106 -12.2153 2.00000 107 -12.1914 2.00000 108 -12.0292 2.00000 109 -11.8371 2.00000 110 -11.8313 2.00000 111 -11.7397 2.00000 112 -11.6725 2.00000 113 -11.6645 2.00000 114 -11.5989 2.00000 115 -11.5379 2.00000 116 -11.3438 2.00000 117 -11.3175 2.00000 118 -11.1632 2.00000 119 -11.0909 2.00000 120 -11.0225 2.00000 121 -10.9625 2.00000 122 -10.9515 2.00000 123 -10.8897 2.00000 124 -10.8461 2.00000 125 -10.7584 2.00000 126 -10.7494 2.00000 127 -10.6993 2.00000 128 -10.6575 2.00000 129 -10.5864 2.00000 130 -10.5804 2.00000 131 -10.4937 2.00000 132 -10.4059 2.00000 133 -10.3910 2.00000 134 -10.2032 2.00000 135 -10.1599 2.00000 136 -10.0938 2.00000 137 -10.0784 2.00000 138 -10.0437 2.00000 139 -9.9523 2.00000 140 -9.9218 2.00000 141 -9.6909 2.00000 142 -9.6536 2.00000 143 -9.5485 2.00000 144 -9.4161 2.00000 145 -9.3709 2.00000 146 -9.3706 2.00000 147 -9.3430 2.00000 148 -9.2773 2.00000 149 -9.2498 2.00000 150 -8.9846 2.00000 151 -8.9708 2.00000 152 -8.9101 2.00000 153 -8.8949 2.00000 154 -8.7045 2.00000 155 -8.4013 2.00000 156 -8.3659 2.00000 157 -8.3424 2.00000 158 -8.3177 2.00000 159 -8.2180 2.00000 160 -8.1652 2.00000 161 -8.0534 2.00000 162 -8.0079 2.00000 163 -7.9644 2.00000 164 -7.9021 2.00000 165 -7.8951 2.00000 166 -7.8352 2.00000 167 -7.8023 2.00000 168 -7.7689 2.00000 169 -7.7384 2.00000 170 -7.6655 2.00000 171 -7.6618 2.00000 172 -7.5770 2.00000 173 -7.5041 2.00000 174 -7.4517 2.00000 175 -7.4435 2.00000 176 -7.3296 2.00000 177 -7.3254 2.00000 178 -7.2825 2.00000 179 -7.2820 2.00000 180 -7.2399 2.00000 181 -7.2240 2.00000 182 -7.1949 2.00000 183 -7.1741 2.00000 184 -7.1031 2.00000 185 -7.0639 2.00000 186 -7.0614 2.00000 187 -7.0000 2.00000 188 -6.9795 2.00000 189 -6.9266 2.00000 190 -6.9035 2.00000 191 -6.8968 2.00000 192 -6.8318 2.00000 193 -6.7544 2.00000 194 -6.7020 2.00000 195 -6.6942 2.00000 196 -6.6410 2.00000 197 -6.6066 2.00000 198 -6.5330 2.00000 199 -6.4522 2.00000 200 -6.4380 2.00000 201 -6.4146 2.00000 202 -6.3353 2.00000 203 -6.2406 2.00000 204 -6.2172 2.00000 205 -6.1932 2.00000 206 -6.1236 2.00000 207 -6.1105 2.00000 208 -6.0825 2.00000 209 -6.0772 2.00000 210 -6.0596 2.00000 211 -6.0480 2.00000 212 -6.0263 2.00000 213 -6.0130 2.00000 214 -6.0056 2.00000 215 -6.0052 2.00000 216 -5.9768 2.00000 217 -5.9502 2.00000 218 -5.9305 2.00000 219 -5.9093 2.00000 220 -5.8817 2.00000 221 -5.8760 2.00000 222 -5.8747 2.00000 223 -5.8165 2.00000 224 -5.8105 2.00000 225 -5.7803 2.00000 226 -5.7741 2.00000 227 -5.7601 2.00000 228 -5.7270 2.00000 229 -5.6966 2.00000 230 -5.6838 2.00000 231 -5.6561 2.00000 232 -5.6386 2.00000 233 -5.6215 2.00000 234 -5.5407 2.00000 235 -5.5220 2.00000 236 -5.4663 2.00000 237 -5.4156 2.00000 238 -5.3171 2.00000 239 -5.2893 2.00000 240 -5.2586 2.00000 241 -5.2160 2.00000 242 -5.1882 2.00000 243 -5.1589 2.00000 244 -5.1500 2.00000 245 -5.1364 2.00000 246 -5.1020 2.00000 247 -5.0924 2.00000 248 -5.0829 2.00000 249 -5.0618 2.00000 250 -5.0408 2.00000 251 -5.0176 2.00000 252 -5.0144 2.00000 253 -5.0016 2.00000 254 -4.9894 2.00000 255 -4.9637 2.00000 256 -4.9262 2.00000 257 -4.8731 2.00000 258 -4.8252 2.00000 259 -4.8082 2.00000 260 -4.7852 2.00000 261 -4.7841 2.00000 262 -4.7397 2.00000 263 -4.7275 2.00000 264 -4.7006 2.00000 265 -4.6790 2.00000 266 -4.5758 2.00000 267 -4.4614 2.00000 268 -4.3219 2.00000 269 -3.9140 2.00000 270 -3.7424 2.00000 271 -3.6080 2.00000 272 -3.4691 2.00000 273 -3.1555 2.00000 274 -3.1004 2.00000 275 -3.0959 2.00000 276 -3.0697 2.00000 277 -3.0270 2.00000 278 -2.9458 2.00000 279 -2.9212 2.00000 280 -2.9017 2.00000 281 -0.5611 0.00000 282 0.2205 0.00000 283 0.2582 0.00000 284 0.6975 0.00000 285 1.1244 0.00000 286 1.1812 0.00000 287 1.1999 0.00000 288 1.3646 0.00000 289 1.4608 0.00000 290 1.5530 0.00000 291 1.7310 0.00000 292 1.7635 0.00000 293 1.8131 0.00000 294 1.8561 0.00000 295 1.9819 0.00000 296 2.0492 0.00000 297 2.0918 0.00000 298 2.1807 0.00000 299 2.2400 0.00000 300 2.2580 0.00000 301 2.3550 0.00000 302 2.3859 0.00000 303 2.4373 0.00000 304 2.4800 0.00000 305 2.5835 0.00000 306 2.6403 0.00000 307 2.6983 0.00000 308 2.7815 0.00000 309 2.7964 0.00000 310 2.8029 0.00000 311 2.8540 0.00000 312 2.8761 0.00000 313 2.9069 0.00000 314 2.9644 0.00000 315 3.0567 0.00000 316 3.0578 0.00000 317 3.1406 0.00000 318 3.1720 0.00000 319 3.1877 0.00000 320 3.1980 0.00000 321 3.2915 0.00000 322 3.2940 0.00000 323 3.3409 0.00000 324 3.3840 0.00000 325 3.4230 0.00000 326 3.4235 0.00000 327 3.5068 0.00000 328 3.5120 0.00000 329 3.5507 0.00000 330 3.5560 0.00000 331 3.6154 0.00000 332 3.6727 0.00000 333 3.6752 0.00000 334 3.7264 0.00000 335 3.7315 0.00000 336 3.7623 0.00000 337 3.7933 0.00000 338 3.8340 0.00000 339 3.8830 0.00000 340 3.8914 0.00000 341 3.9408 0.00000 342 3.9458 0.00000 343 3.9880 0.00000 344 4.0170 0.00000 345 4.0280 0.00000 346 4.0474 0.00000 347 4.0565 0.00000 348 4.0911 0.00000 349 4.1269 0.00000 350 4.1431 0.00000 351 4.1772 0.00000 352 4.1831 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8050 2.00000 2 -33.2953 2.00000 3 -33.2138 2.00000 4 -33.2138 2.00000 5 -32.6345 2.00000 6 -32.5387 2.00000 7 -32.3169 2.00000 8 -32.3164 2.00000 9 -27.5112 2.00000 10 -27.5041 2.00000 11 -27.0976 2.00000 12 -27.0895 2.00000 13 -25.5829 2.00000 14 -25.5766 2.00000 15 -25.4509 2.00000 16 -25.4452 2.00000 17 -24.9931 2.00000 18 -24.9912 2.00000 19 -24.7821 2.00000 20 -24.7791 2.00000 21 -24.7532 2.00000 22 -24.7512 2.00000 23 -24.4964 2.00000 24 -24.4947 2.00000 25 -24.2418 2.00000 26 -24.1138 2.00000 27 -23.7423 2.00000 28 -23.7119 2.00000 29 -23.6766 2.00000 30 -23.6600 2.00000 31 -23.4039 2.00000 32 -23.3487 2.00000 33 -23.3360 2.00000 34 -23.3124 2.00000 35 -23.3078 2.00000 36 -23.2627 2.00000 37 -23.1985 2.00000 38 -23.1832 2.00000 39 -23.0983 2.00000 40 -23.0923 2.00000 41 -23.0177 2.00000 42 -22.9601 2.00000 43 -22.9040 2.00000 44 -22.8855 2.00000 45 -22.8360 2.00000 46 -22.7595 2.00000 47 -22.7573 2.00000 48 -22.7424 2.00000 49 -22.7385 2.00000 50 -22.3926 2.00000 51 -21.5090 2.00000 52 -21.4973 2.00000 53 -21.4119 2.00000 54 -21.4099 2.00000 55 -21.3803 2.00000 56 -21.3573 2.00000 57 -21.3397 2.00000 58 -21.3242 2.00000 59 -21.2690 2.00000 60 -21.2579 2.00000 61 -21.2385 2.00000 62 -21.2252 2.00000 63 -17.9954 2.00000 64 -17.8831 2.00000 65 -17.8146 2.00000 66 -17.7773 2.00000 67 -17.7687 2.00000 68 -17.6787 2.00000 69 -17.6583 2.00000 70 -17.3216 2.00000 71 -17.2452 2.00000 72 -17.1496 2.00000 73 -17.1425 2.00000 74 -16.8228 2.00000 75 -16.7768 2.00000 76 -16.7570 2.00000 77 -16.7303 2.00000 78 -16.7157 2.00000 79 -16.7084 2.00000 80 -16.6424 2.00000 81 -16.6413 2.00000 82 -16.5563 2.00000 83 -16.1602 2.00000 84 -16.1510 2.00000 85 -16.0723 2.00000 86 -16.0638 2.00000 87 -16.0392 2.00000 88 -16.0198 2.00000 89 -15.8780 2.00000 90 -15.8621 2.00000 91 -15.8401 2.00000 92 -15.8303 2.00000 93 -15.8221 2.00000 94 -15.8161 2.00000 95 -13.4256 2.00000 96 -13.2678 2.00000 97 -13.1847 2.00000 98 -13.1178 2.00000 99 -13.0526 2.00000 100 -12.9001 2.00000 101 -12.6364 2.00000 102 -12.5434 2.00000 103 -12.4022 2.00000 104 -12.3536 2.00000 105 -12.2328 2.00000 106 -12.2151 2.00000 107 -12.1920 2.00000 108 -12.0269 2.00000 109 -11.8695 2.00000 110 -11.8590 2.00000 111 -11.7567 2.00000 112 -11.6595 2.00000 113 -11.6286 2.00000 114 -11.5267 2.00000 115 -11.5220 2.00000 116 -11.3335 2.00000 117 -11.3235 2.00000 118 -11.1915 2.00000 119 -11.1017 2.00000 120 -11.0626 2.00000 121 -10.9329 2.00000 122 -10.9040 2.00000 123 -10.8992 2.00000 124 -10.8467 2.00000 125 -10.7944 2.00000 126 -10.7933 2.00000 127 -10.7401 2.00000 128 -10.6542 2.00000 129 -10.5741 2.00000 130 -10.5660 2.00000 131 -10.4401 2.00000 132 -10.4108 2.00000 133 -10.3730 2.00000 134 -10.1671 2.00000 135 -10.1551 2.00000 136 -10.0896 2.00000 137 -10.0840 2.00000 138 -10.0464 2.00000 139 -9.9652 2.00000 140 -9.9172 2.00000 141 -9.7103 2.00000 142 -9.6765 2.00000 143 -9.5582 2.00000 144 -9.4183 2.00000 145 -9.4093 2.00000 146 -9.3478 2.00000 147 -9.3216 2.00000 148 -9.2756 2.00000 149 -9.1362 2.00000 150 -9.0382 2.00000 151 -8.9815 2.00000 152 -8.9461 2.00000 153 -8.8884 2.00000 154 -8.6805 2.00000 155 -8.4485 2.00000 156 -8.4031 2.00000 157 -8.3723 2.00000 158 -8.3017 2.00000 159 -8.2123 2.00000 160 -8.1621 2.00000 161 -7.9914 2.00000 162 -7.9870 2.00000 163 -7.9615 2.00000 164 -7.9567 2.00000 165 -7.9171 2.00000 166 -7.8366 2.00000 167 -7.7682 2.00000 168 -7.7613 2.00000 169 -7.7283 2.00000 170 -7.6437 2.00000 171 -7.6379 2.00000 172 -7.5645 2.00000 173 -7.4953 2.00000 174 -7.4834 2.00000 175 -7.4722 2.00000 176 -7.4079 2.00000 177 -7.3898 2.00000 178 -7.2803 2.00000 179 -7.2301 2.00000 180 -7.2116 2.00000 181 -7.1709 2.00000 182 -7.1532 2.00000 183 -7.1187 2.00000 184 -7.0783 2.00000 185 -7.0538 2.00000 186 -7.0440 2.00000 187 -7.0219 2.00000 188 -6.9369 2.00000 189 -6.9344 2.00000 190 -6.8868 2.00000 191 -6.8847 2.00000 192 -6.8157 2.00000 193 -6.8141 2.00000 194 -6.7156 2.00000 195 -6.7137 2.00000 196 -6.6890 2.00000 197 -6.6598 2.00000 198 -6.5297 2.00000 199 -6.4469 2.00000 200 -6.4087 2.00000 201 -6.3548 2.00000 202 -6.3053 2.00000 203 -6.2762 2.00000 204 -6.2171 2.00000 205 -6.1863 2.00000 206 -6.1467 2.00000 207 -6.1056 2.00000 208 -6.0806 2.00000 209 -6.0513 2.00000 210 -6.0464 2.00000 211 -6.0282 2.00000 212 -6.0220 2.00000 213 -6.0159 2.00000 214 -6.0019 2.00000 215 -5.9878 2.00000 216 -5.9862 2.00000 217 -5.9704 2.00000 218 -5.9592 2.00000 219 -5.9237 2.00000 220 -5.9076 2.00000 221 -5.8649 2.00000 222 -5.8613 2.00000 223 -5.8465 2.00000 224 -5.8102 2.00000 225 -5.7885 2.00000 226 -5.7748 2.00000 227 -5.7638 2.00000 228 -5.7529 2.00000 229 -5.7091 2.00000 230 -5.6849 2.00000 231 -5.6798 2.00000 232 -5.6214 2.00000 233 -5.6114 2.00000 234 -5.5028 2.00000 235 -5.4909 2.00000 236 -5.4621 2.00000 237 -5.4017 2.00000 238 -5.3409 2.00000 239 -5.2812 2.00000 240 -5.2728 2.00000 241 -5.1977 2.00000 242 -5.1918 2.00000 243 -5.1713 2.00000 244 -5.1565 2.00000 245 -5.1546 2.00000 246 -5.1170 2.00000 247 -5.1168 2.00000 248 -5.1004 2.00000 249 -5.0814 2.00000 250 -5.0498 2.00000 251 -5.0471 2.00000 252 -5.0141 2.00000 253 -5.0136 2.00000 254 -4.9605 2.00000 255 -4.9217 2.00000 256 -4.9147 2.00000 257 -4.8792 2.00000 258 -4.8763 2.00000 259 -4.8206 2.00000 260 -4.7958 2.00000 261 -4.7727 2.00000 262 -4.7481 2.00000 263 -4.7292 2.00000 264 -4.7044 2.00000 265 -4.6863 2.00000 266 -4.5729 2.00000 267 -4.4602 2.00000 268 -4.3244 2.00000 269 -3.8666 2.00000 270 -3.7026 2.00000 271 -3.6481 2.00000 272 -3.5092 2.00000 273 -3.1580 2.00000 274 -3.0996 2.00000 275 -3.0973 2.00000 276 -3.0744 2.00000 277 -3.0083 2.00000 278 -2.9358 2.00000 279 -2.9348 2.00000 280 -2.9123 2.00000 281 -0.0701 0.00000 282 -0.0380 0.00000 283 0.5468 0.00000 284 0.7191 0.00000 285 0.7504 0.00000 286 0.9033 0.00000 287 0.9264 0.00000 288 1.2295 0.00000 289 1.6148 0.00000 290 1.7101 0.00000 291 1.7252 0.00000 292 1.7766 0.00000 293 1.8685 0.00000 294 1.8944 0.00000 295 1.9791 0.00000 296 2.0874 0.00000 297 2.1216 0.00000 298 2.1480 0.00000 299 2.2289 0.00000 300 2.3504 0.00000 301 2.3766 0.00000 302 2.4232 0.00000 303 2.5147 0.00000 304 2.5615 0.00000 305 2.5907 0.00000 306 2.6379 0.00000 307 2.6927 0.00000 308 2.6963 0.00000 309 2.7753 0.00000 310 2.7980 0.00000 311 2.8324 0.00000 312 2.8963 0.00000 313 2.9232 0.00000 314 2.9998 0.00000 315 3.0297 0.00000 316 3.0844 0.00000 317 3.1674 0.00000 318 3.1744 0.00000 319 3.2197 0.00000 320 3.2287 0.00000 321 3.2388 0.00000 322 3.2639 0.00000 323 3.2784 0.00000 324 3.3596 0.00000 325 3.3938 0.00000 326 3.4231 0.00000 327 3.4574 0.00000 328 3.4810 0.00000 329 3.5339 0.00000 330 3.5898 0.00000 331 3.6084 0.00000 332 3.6469 0.00000 333 3.6697 0.00000 334 3.7328 0.00000 335 3.7542 0.00000 336 3.7598 0.00000 337 3.7797 0.00000 338 3.7966 0.00000 339 3.8066 0.00000 340 3.8181 0.00000 341 3.8750 0.00000 342 3.9089 0.00000 343 3.9105 0.00000 344 3.9370 0.00000 345 3.9731 0.00000 346 4.0560 0.00000 347 4.0567 0.00000 348 4.0820 0.00000 349 4.1152 0.00000 350 4.1207 0.00000 351 4.1684 0.00000 352 4.1740 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.522 -1.096 -0.000 0.001 -0.001 -0.000 0.001 -0.001 -1.096 -1.335 -0.000 0.003 -0.001 -0.000 0.003 -0.001 -0.000 -0.000 -18.264 0.000 -0.000 -17.964 0.000 -0.000 0.001 0.003 0.000 -18.269 0.007 0.000 -17.969 0.007 -0.001 -0.001 -0.000 0.007 -18.261 -0.000 0.007 -17.961 -0.000 -0.000 -17.964 0.000 -0.000 -17.662 0.000 -0.000 0.001 0.003 0.000 -17.969 0.007 0.000 -17.667 0.007 -0.001 -0.001 -0.000 0.007 -17.961 -0.000 0.007 -17.660 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 0.000 0.000 0.002 -0.000 -0.000 0.002 -0.000 -0.000 -0.003 -0.001 0.000 0.003 0.001 0.000 0.003 0.001 0.006 0.001 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.020 0.000 -0.048 0.021 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.195 0.000 -0.224 0.086 0.000 0.190 -0.072 0.000 0.000 -0.009 0.008 0.001 0.000 0.000 3.140 0.000 0.000 -1.128 0.000 0.000 0.056 -0.040 0.000 0.000 0.000 0.047 -0.224 0.000 2.595 0.367 0.000 -0.650 -0.295 0.000 0.000 -0.037 0.005 0.008 -0.020 0.086 0.000 0.367 3.171 0.000 -0.295 -1.138 0.000 0.000 -0.015 -0.026 -0.026 0.000 0.000 -1.128 0.000 0.000 1.127 0.000 0.000 -0.048 0.032 0.000 0.000 0.000 -0.048 0.190 0.000 -0.650 -0.295 0.000 0.712 0.226 0.000 0.000 0.029 -0.003 -0.007 0.021 -0.072 0.000 -0.295 -1.138 0.000 0.226 1.115 0.000 0.000 0.012 0.020 0.025 0.000 0.000 0.056 0.000 0.000 -0.048 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.040 0.000 0.000 0.032 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.009 0.000 -0.037 -0.015 0.000 0.029 0.012 0.000 0.000 0.005 -0.001 -0.001 -0.004 0.008 0.000 0.005 -0.026 0.000 -0.003 0.020 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.008 -0.026 0.000 -0.007 0.025 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130474 Edisp (eV): -9.52719 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127411.11947126715.83819************ -0.00000 -0.00000 712.94048 Hartree136419.23164136410.21595************ -0.00000 -0.00000 440.85788 E(xc) -2505.57578 -2509.41243 -2506.56855 0.00000 -0.00000 2.14930 Local ************************254704.14679 -0.00000 0.00000 -1103.71981 n-local -683.02715 -691.84598 -680.63545 0.00000 0.00000 -2.74630 augment 154.47224 170.03372 155.95497 -0.00000 -0.00000 -2.65619 Kinetic 10155.95972 10374.29908 10178.25828 -0.00000 0.00000 -47.26515 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.70149 -11.20553 -8.35811 -0.00000 -0.00000 0.41421 ------------------------------------------------------------------------------------- Total -5.48410 -5.84056 -3.79703 0.00000 0.00000 -0.02558 in kB -2.27979 -2.42798 -1.57846 0.00000 0.00000 -0.01063 external pressure = -2.10 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.601E+02 0.482E-12 0.134E+04 0.596E+02 0.184E-12 -.133E+04 0.567E+00 0.000E+00 -.137E+01 -.217E-02 -.180E-11 0.156E-02 -.508E+02 0.369E-11 0.874E+03 0.502E+02 0.687E-12 -.871E+03 0.529E+00 0.000E+00 -.317E+01 0.129E-02 0.451E-11 -.557E-03 0.865E+02 -.660E+02 0.667E+03 -.866E+02 0.655E+02 -.664E+03 0.114E+00 0.425E+00 -.240E+01 -.252E-03 0.111E-02 -.124E-02 0.865E+02 0.660E+02 0.667E+03 -.866E+02 -.655E+02 -.664E+03 0.114E+00 -.425E+00 -.240E+01 -.252E-03 -.111E-02 -.124E-02 -.826E+02 0.193E-11 0.774E+03 0.823E+02 -.496E-12 -.773E+03 0.331E+00 0.000E+00 -.604E+00 -.840E-03 -.116E-11 0.133E-02 -.603E+02 0.341E-11 0.135E+04 0.590E+02 -.175E-12 -.134E+04 0.129E+01 0.000E+00 -.255E+01 0.205E-02 -.529E-12 0.129E-02 -.569E+01 -.440E+02 0.135E+04 0.682E+01 0.445E+02 -.135E+04 -.105E+01 -.437E+00 -.307E+01 0.327E-02 -.112E-02 0.698E-03 -.569E+01 0.440E+02 0.135E+04 0.682E+01 -.445E+02 -.135E+04 -.105E+01 0.437E+00 -.307E+01 0.327E-02 0.112E-02 0.698E-03 -.474E+01 0.212E+02 0.230E+03 0.445E+01 -.205E+02 -.229E+03 0.299E+00 -.645E+00 -.108E+01 -.360E-03 0.488E-03 0.383E-03 -.474E+01 -.212E+02 0.230E+03 0.445E+01 0.205E+02 -.229E+03 0.299E+00 0.645E+00 -.108E+01 -.360E-03 -.488E-03 0.383E-03 -.140E+02 0.636E+01 -.130E+03 0.140E+02 -.575E+01 0.132E+03 0.770E-01 -.611E+00 -.190E+01 -.794E-04 0.210E-03 0.113E-03 -.140E+02 -.636E+01 -.130E+03 0.140E+02 0.575E+01 0.132E+03 0.770E-01 0.611E+00 -.190E+01 -.794E-04 -.210E-03 0.113E-03 0.113E+02 -.301E-13 -.152E+03 -.116E+02 -.239E-12 0.153E+03 0.313E+00 0.000E+00 -.152E+01 -.481E-03 0.174E-12 0.120E-03 0.542E+01 -.700E-12 -.136E+03 -.505E+01 -.345E-11 0.137E+03 -.375E+00 0.000E+00 -.120E+01 -.226E-04 0.150E-12 0.627E-03 -.629E+00 0.198E+02 -.151E+03 0.371E+00 -.196E+02 0.153E+03 0.248E+00 -.146E+00 -.188E+01 0.121E-03 0.176E-03 -.141E-03 -.629E+00 -.198E+02 -.151E+03 0.371E+00 0.196E+02 0.153E+03 0.248E+00 0.146E+00 -.188E+01 0.121E-03 -.176E-03 -.141E-03 0.602E+01 0.270E+02 0.785E+02 -.624E+01 -.291E+02 -.744E+02 0.212E+00 0.204E+01 -.414E+01 -.562E-03 0.243E-02 -.341E-02 0.602E+01 -.270E+02 0.785E+02 -.624E+01 0.291E+02 -.744E+02 0.212E+00 -.204E+01 -.414E+01 -.562E-03 -.243E-02 -.341E-02 -.292E+01 0.133E+02 0.109E+03 0.424E+01 -.140E+02 -.108E+03 -.129E+01 0.661E+00 -.557E+00 0.264E-02 0.167E-02 -.161E-02 -.292E+01 -.133E+02 0.109E+03 0.424E+01 0.140E+02 -.108E+03 -.129E+01 -.661E+00 -.557E+00 0.264E-02 -.167E-02 -.161E-02 0.223E+02 0.435E+02 -.859E+03 -.207E+02 -.440E+02 0.866E+03 -.163E+01 0.493E+00 -.688E+01 0.563E-03 0.537E-03 0.486E-02 0.223E+02 -.435E+02 -.859E+03 -.207E+02 0.440E+02 0.866E+03 -.163E+01 -.493E+00 -.688E+01 0.563E-03 -.537E-03 0.486E-02 -.841E+01 0.160E+02 -.845E+03 0.920E+01 -.146E+02 0.853E+03 -.813E+00 -.131E+01 -.775E+01 -.131E-02 0.146E-02 0.426E-02 -.841E+01 -.160E+02 -.845E+03 0.920E+01 0.146E+02 0.853E+03 -.813E+00 0.131E+01 -.775E+01 -.131E-02 -.146E-02 0.426E-02 0.114E+02 0.274E-11 0.866E+03 -.113E+02 0.322E-12 -.866E+03 -.162E+00 0.000E+00 0.125E+00 0.817E-03 0.543E-12 0.120E-02 -.634E+02 -.346E-11 0.288E+03 0.635E+02 0.562E-12 -.287E+03 -.118E+00 0.000E+00 -.783E+00 -.324E-02 0.462E-11 0.353E-02 -.487E+02 -.546E+02 0.622E+03 0.491E+02 0.549E+02 -.621E+03 -.340E+00 -.232E+00 -.694E+00 0.342E-02 0.216E-02 0.175E-02 -.487E+02 0.546E+02 0.622E+03 0.491E+02 -.549E+02 -.621E+03 -.340E+00 0.232E+00 -.694E+00 0.342E-02 -.216E-02 0.175E-02 0.126E+02 -.299E-12 0.100E+04 -.120E+02 -.160E-12 -.100E+04 -.606E+00 0.000E+00 0.554E+00 -.391E-03 -.107E-12 -.125E-03 0.282E+02 -.444E-11 0.110E+04 -.287E+02 -.104E-12 -.110E+04 0.554E+00 0.000E+00 0.614E+00 0.168E-02 0.675E-12 0.345E-02 0.483E+02 -.328E+02 0.110E+04 -.489E+02 0.332E+02 -.110E+04 0.536E+00 -.398E+00 0.102E+01 -.903E-03 -.248E-02 0.161E-02 0.483E+02 0.328E+02 0.110E+04 -.489E+02 -.332E+02 -.110E+04 0.536E+00 0.398E+00 0.102E+01 -.903E-03 0.248E-02 0.161E-02 -.146E+03 -.134E+03 -.143E+03 0.172E+03 0.162E+03 0.161E+03 -.264E+02 -.281E+02 -.184E+02 0.216E-03 0.166E-02 -.591E-02 -.146E+03 0.134E+03 -.143E+03 0.172E+03 -.162E+03 0.161E+03 -.264E+02 0.281E+02 -.184E+02 0.216E-03 -.166E-02 -.591E-02 -.129E+03 0.245E+03 -.304E+02 0.156E+03 -.281E+03 0.363E+02 -.273E+02 0.358E+02 -.584E+01 0.494E-02 -.293E-02 -.504E-03 -.129E+03 -.245E+03 -.304E+02 0.156E+03 0.281E+03 0.363E+02 -.273E+02 -.358E+02 -.584E+01 0.494E-02 0.293E-02 -.504E-03 0.234E+03 0.657E+02 -.131E+03 -.276E+03 -.726E+02 0.147E+03 0.424E+02 0.687E+01 -.160E+02 -.103E-01 0.178E-02 -.492E-02 0.234E+03 -.657E+02 -.131E+03 -.276E+03 0.726E+02 0.147E+03 0.424E+02 -.687E+01 -.160E+02 -.103E-01 -.178E-02 -.492E-02 -.877E+02 -.200E+03 -.847E+02 0.102E+03 0.238E+03 0.962E+02 -.139E+02 -.382E+02 -.116E+02 0.174E-02 -.105E-03 -.866E-02 -.877E+02 0.200E+03 -.847E+02 0.102E+03 -.238E+03 0.962E+02 -.139E+02 0.382E+02 -.116E+02 0.174E-02 0.105E-03 -.866E-02 -.542E+02 0.216E+03 -.575E+02 0.610E+02 -.257E+03 0.686E+02 -.678E+01 0.403E+02 -.112E+02 0.107E-01 0.636E-02 0.341E-02 -.542E+02 -.216E+03 -.575E+02 0.610E+02 0.257E+03 0.686E+02 -.678E+01 -.403E+02 -.112E+02 0.107E-01 -.636E-02 0.341E-02 0.199E+03 -.392E+02 0.114E+02 -.236E+03 0.518E+02 -.431E+01 0.372E+02 -.126E+02 -.712E+01 -.105E-01 0.172E-02 -.386E-02 0.199E+03 0.392E+02 0.114E+02 -.236E+03 -.518E+02 -.431E+01 0.372E+02 0.126E+02 -.712E+01 -.105E-01 -.172E-02 -.386E-02 0.166E+02 -.185E+02 0.611E+03 -.219E+02 0.289E+02 -.643E+03 0.530E+01 -.104E+02 0.329E+02 -.235E-02 0.944E-02 0.798E-02 0.166E+02 0.185E+02 0.611E+03 -.219E+02 -.289E+02 -.643E+03 0.530E+01 0.104E+02 0.329E+02 -.235E-02 -.944E-02 0.798E-02 -.690E+02 0.175E+02 0.654E+03 0.770E+02 -.164E+02 -.695E+03 -.796E+01 -.118E+01 0.413E+02 0.372E-02 0.150E-02 -.368E-02 -.690E+02 -.175E+02 0.654E+03 0.770E+02 0.164E+02 -.695E+03 -.796E+01 0.118E+01 0.413E+02 0.372E-02 -.150E-02 -.368E-02 0.128E+03 0.304E-11 -.170E+03 -.916E+02 0.696E-12 0.185E+03 -.365E+02 0.000E+00 -.154E+02 0.476E-02 -.525E-12 -.145E-02 -.372E+02 0.434E+02 0.629E+03 0.595E+02 -.261E+02 -.635E+03 -.223E+02 -.174E+02 0.580E+01 -.136E-01 0.300E-02 0.664E-02 -.372E+02 -.434E+02 0.629E+03 0.595E+02 0.261E+02 -.635E+03 -.223E+02 0.174E+02 0.580E+01 -.136E-01 -.300E-02 0.664E-02 -.188E+03 -.112E+03 -.224E+03 0.211E+03 0.110E+03 0.260E+03 -.225E+02 0.252E+01 -.366E+02 -.251E-02 -.219E-02 -.427E-03 -.188E+03 0.112E+03 -.224E+03 0.211E+03 -.110E+03 0.260E+03 -.225E+02 -.252E+01 -.366E+02 -.251E-02 0.219E-02 -.427E-03 -.180E+02 0.157E+03 -.307E+03 -.110E+02 -.149E+03 0.332E+03 0.291E+02 -.741E+01 -.249E+02 -.113E-01 -.186E-02 -.594E-02 -.180E+02 -.157E+03 -.307E+03 -.110E+02 0.149E+03 0.332E+03 0.291E+02 0.741E+01 -.249E+02 -.113E-01 0.186E-02 -.594E-02 0.488E+02 0.678E+02 0.539E+03 -.590E+02 -.430E+02 -.555E+03 0.102E+02 -.248E+02 0.159E+02 0.827E-03 -.109E-02 0.438E-02 0.488E+02 -.678E+02 0.539E+03 -.590E+02 0.430E+02 -.555E+03 0.102E+02 0.248E+02 0.159E+02 0.827E-03 0.109E-02 0.438E-02 0.719E+02 -.250E+03 -.644E+03 -.819E+02 0.284E+03 0.632E+03 0.100E+02 -.344E+02 0.120E+02 -.616E-03 0.560E-03 0.437E-02 0.719E+02 0.250E+03 -.644E+03 -.819E+02 -.284E+03 0.632E+03 0.100E+02 0.344E+02 0.120E+02 -.616E-03 -.560E-03 0.437E-02 0.133E+03 0.287E+03 -.750E+03 -.149E+03 -.321E+03 0.744E+03 0.161E+02 0.336E+02 0.610E+01 -.972E-03 -.199E-02 0.149E-02 0.133E+03 -.287E+03 -.750E+03 -.149E+03 0.321E+03 0.744E+03 0.161E+02 -.336E+02 0.610E+01 -.972E-03 0.199E-02 0.149E-02 -.263E+03 0.218E+02 -.655E+03 0.299E+03 -.169E+02 0.641E+03 -.361E+02 -.500E+01 0.133E+02 0.813E-02 -.315E-02 0.551E-02 -.263E+03 -.218E+02 -.655E+03 0.299E+03 0.169E+02 0.641E+03 -.361E+02 0.500E+01 0.133E+02 0.813E-02 0.315E-02 0.551E-02 0.186E+03 -.196E+03 -.721E+03 -.207E+03 0.224E+03 0.712E+03 0.210E+02 -.278E+02 0.838E+01 -.438E-02 0.289E-02 0.105E-01 0.186E+03 0.196E+03 -.721E+03 -.207E+03 -.224E+03 0.712E+03 0.210E+02 0.278E+02 0.838E+01 -.438E-02 -.289E-02 0.105E-01 0.131E+03 0.221E+03 -.659E+03 -.147E+03 -.248E+03 0.648E+03 0.168E+02 0.265E+02 0.110E+02 -.142E-02 0.286E-03 0.838E-02 0.131E+03 -.221E+03 -.659E+03 -.147E+03 0.248E+03 0.648E+03 0.168E+02 -.265E+02 0.110E+02 -.142E-02 -.286E-03 0.838E-02 -.280E+03 0.567E+02 -.750E+03 0.320E+03 -.642E+02 0.746E+03 -.401E+02 0.748E+01 0.478E+01 -.318E-02 0.592E-02 0.266E-02 -.280E+03 -.567E+02 -.750E+03 0.320E+03 0.642E+02 0.746E+03 -.401E+02 -.748E+01 0.478E+01 -.318E-02 -.592E-02 0.266E-02 0.131E+01 0.487E+02 -.125E+04 0.314E+01 -.475E+02 0.131E+04 -.446E+01 -.130E+01 -.531E+02 0.236E-02 0.526E-03 -.592E-02 0.131E+01 -.487E+02 -.125E+04 0.314E+01 0.475E+02 0.131E+04 -.446E+01 0.130E+01 -.531E+02 0.236E-02 -.526E-03 -.592E-02 0.348E+02 0.194E+02 -.125E+04 -.425E+02 -.200E+02 0.130E+04 0.769E+01 0.649E+00 -.536E+02 -.161E-02 0.303E-02 0.121E-01 0.348E+02 -.194E+02 -.125E+04 -.425E+02 0.200E+02 0.130E+04 0.769E+01 -.649E+00 -.536E+02 -.161E-02 -.303E-02 0.121E-01 -.126E+03 0.282E-11 -.587E+03 0.950E+02 0.917E-12 0.569E+03 0.314E+02 0.000E+00 0.181E+02 -.188E-02 -.304E-12 0.974E-02 0.138E+03 0.204E-11 -.259E+03 -.103E+03 -.666E-12 0.268E+03 -.355E+02 0.000E+00 -.840E+01 -.186E-02 0.814E-12 -.661E-03 -.147E+03 -.115E-11 -.570E+03 0.116E+03 -.103E-11 0.559E+03 0.304E+02 0.000E+00 0.111E+02 0.109E-03 0.697E-13 0.454E-02 -.140E+01 -.646E+02 0.901E+03 -.672E+01 0.970E+02 -.907E+03 0.813E+01 -.324E+02 0.576E+01 0.314E-02 -.206E-02 0.355E-02 -.140E+01 0.646E+02 0.901E+03 -.672E+01 -.970E+02 -.907E+03 0.813E+01 0.324E+02 0.576E+01 0.314E-02 0.206E-02 0.355E-02 0.123E+03 -.129E+03 -.567E+03 -.122E+03 0.128E+03 0.529E+03 -.108E+01 0.102E+01 0.383E+02 0.204E-02 0.869E-02 0.171E-02 0.123E+03 0.129E+03 -.567E+03 -.122E+03 -.128E+03 0.529E+03 -.108E+01 -.102E+01 0.383E+02 0.204E-02 -.869E-02 0.171E-02 0.101E+03 0.166E+03 -.545E+03 -.109E+03 -.167E+03 0.510E+03 0.802E+01 0.120E+01 0.353E+02 -.222E-02 0.413E-03 -.101E-02 0.101E+03 -.166E+03 -.545E+03 -.109E+03 0.167E+03 0.510E+03 0.802E+01 -.120E+01 0.353E+02 -.222E-02 -.413E-03 -.101E-02 0.150E+02 0.626E+01 0.862E+03 0.568E+01 0.352E+01 -.838E+03 -.207E+02 -.977E+01 -.241E+02 -.433E-03 -.345E-02 -.100E-02 0.150E+02 -.626E+01 0.862E+03 0.568E+01 -.352E+01 -.838E+03 -.207E+02 0.977E+01 -.241E+02 -.433E-03 0.345E-02 -.100E-02 0.612E+02 0.113E-12 0.274E+03 -.382E+02 -.426E-12 -.242E+03 -.230E+02 0.000E+00 -.320E+02 0.580E-02 0.968E-13 -.404E-02 -.135E+03 -.164E-11 -.948E+03 0.140E+03 -.806E-12 0.908E+03 -.497E+01 0.000E+00 0.396E+02 0.214E-01 0.117E-12 0.550E-02 0.416E+02 -.345E-12 0.873E+02 -.435E+02 0.177E-12 -.956E+02 0.185E+01 0.000E+00 0.829E+01 0.237E-03 0.105E-12 0.143E-04 0.895E+02 0.236E-12 -.926E+02 -.966E+02 0.172E-12 0.972E+02 0.708E+01 0.000E+00 -.467E+01 -.783E-04 -.175E-13 0.633E-04 0.535E+02 0.969E+01 0.149E+03 -.593E+02 -.985E+01 -.153E+03 0.578E+01 0.151E+00 0.374E+01 -.695E-03 0.285E-03 0.627E-03 0.535E+02 -.969E+01 0.149E+03 -.593E+02 0.985E+01 -.153E+03 0.578E+01 -.151E+00 0.374E+01 -.695E-03 -.285E-03 0.627E-03 -.111E+01 0.529E+02 0.311E+02 0.923E+00 -.581E+02 -.259E+02 0.167E+00 0.522E+01 -.517E+01 -.877E-03 0.180E-03 0.624E-03 -.111E+01 -.529E+02 0.311E+02 0.923E+00 0.581E+02 -.259E+02 0.167E+00 -.522E+01 -.517E+01 -.877E-03 -.180E-03 0.624E-03 -.420E+02 -.694E+01 0.732E+02 0.447E+02 0.531E+01 -.808E+02 -.273E+01 0.167E+01 0.758E+01 -.410E-04 0.751E-06 -.260E-03 -.420E+02 0.694E+01 0.732E+02 0.447E+02 -.531E+01 -.808E+02 -.273E+01 -.167E+01 0.758E+01 -.410E-04 -.751E-06 -.260E-03 0.202E+02 -.446E+02 -.189E+02 -.272E+02 0.479E+02 0.184E+02 0.706E+01 -.339E+01 0.496E+00 0.533E-04 -.202E-03 -.284E-03 0.202E+02 0.446E+02 -.189E+02 -.272E+02 -.479E+02 0.184E+02 0.706E+01 0.339E+01 0.496E+00 0.533E-04 0.202E-03 -.284E-03 -.630E+02 0.267E+02 -.688E+02 0.707E+02 -.257E+02 0.708E+02 -.773E+01 -.106E+01 -.197E+01 0.226E-04 -.681E-04 -.175E-03 -.630E+02 -.267E+02 -.688E+02 0.707E+02 0.257E+02 0.708E+02 -.773E+01 0.106E+01 -.197E+01 0.226E-04 0.681E-04 -.175E-03 -.553E+01 0.510E+02 0.530E+02 0.497E+01 -.548E+02 -.603E+02 0.599E+00 0.377E+01 0.733E+01 -.854E-03 0.464E-04 -.346E-05 -.553E+01 -.510E+02 0.530E+02 0.497E+01 0.548E+02 -.603E+02 0.599E+00 -.377E+01 0.733E+01 -.854E-03 -.464E-04 -.346E-05 0.854E+01 0.886E+02 0.976E+02 -.860E+01 -.965E+02 -.989E+02 0.737E-01 0.787E+01 0.133E+01 0.109E-03 0.126E-03 0.408E-03 0.854E+01 -.886E+02 0.976E+02 -.860E+01 0.965E+02 -.989E+02 0.737E-01 -.787E+01 0.133E+01 0.109E-03 -.126E-03 0.408E-03 -.151E+02 0.272E+01 0.141E+02 0.186E+02 -.152E+01 -.808E+01 -.348E+01 -.123E+01 -.596E+01 0.207E-03 0.120E-03 0.522E-03 -.151E+02 -.272E+01 0.141E+02 0.186E+02 0.152E+01 -.808E+01 -.348E+01 0.123E+01 -.596E+01 0.207E-03 -.120E-03 0.522E-03 -.359E+02 0.122E-11 -.218E+03 0.368E+02 0.171E-12 0.226E+03 -.875E+00 0.000E+00 -.849E+01 -.376E-03 0.688E-15 0.580E-03 -.933E+02 0.398E-14 -.540E+02 0.101E+03 0.201E-12 0.504E+02 -.774E+01 0.000E+00 0.361E+01 0.343E-03 -.664E-13 0.356E-03 0.439E+02 -.161E-12 0.528E+02 -.467E+02 -.994E-13 -.604E+02 0.276E+01 0.000E+00 0.762E+01 0.117E-03 0.295E-13 -.249E-03 -.391E+02 -.598E-12 -.180E+03 0.400E+02 -.169E-12 0.187E+03 -.834E+00 0.000E+00 -.697E+01 0.459E-03 0.199E-14 0.199E-03 0.932E+02 0.379E-12 -.116E+03 -.999E+02 -.138E-12 0.121E+03 0.665E+01 0.000E+00 -.524E+01 -.374E-04 0.110E-12 -.291E-04 -.106E+03 -.246E-12 -.554E+02 0.114E+03 -.185E-12 0.519E+02 -.772E+01 0.000E+00 0.355E+01 0.195E-03 -.806E-13 0.101E-03 -.505E+02 0.220E+02 0.965E+02 0.556E+02 -.244E+02 -.927E+02 -.507E+01 0.235E+01 -.381E+01 0.176E-03 -.285E-03 0.220E-03 -.505E+02 -.220E+02 0.965E+02 0.556E+02 0.244E+02 -.927E+02 -.507E+01 -.235E+01 -.381E+01 0.176E-03 0.285E-03 0.220E-03 0.200E+02 0.491E+02 0.193E+03 -.221E+02 -.553E+02 -.197E+03 0.210E+01 0.611E+01 0.398E+01 0.101E-03 -.448E-03 0.201E-03 0.200E+02 -.491E+02 0.193E+03 -.221E+02 0.553E+02 -.197E+03 0.210E+01 -.611E+01 0.398E+01 0.101E-03 0.448E-03 0.201E-03 0.629E+02 -.192E+02 -.164E+03 -.696E+02 0.174E+02 0.168E+03 0.670E+01 0.188E+01 -.430E+01 -.472E-04 0.571E-03 0.484E-03 0.629E+02 0.192E+02 -.164E+03 -.696E+02 -.174E+02 0.168E+03 0.670E+01 -.188E+01 -.430E+01 -.472E-04 -.571E-03 0.484E-03 -.920E+01 -.465E+02 -.163E+03 0.149E+02 0.499E+02 0.167E+03 -.571E+01 -.342E+01 -.393E+01 -.182E-03 0.505E-03 0.133E-03 -.920E+01 0.465E+02 -.163E+03 0.149E+02 -.499E+02 0.167E+03 -.571E+01 0.342E+01 -.393E+01 -.182E-03 -.505E-03 0.133E-03 0.433E+02 0.151E+02 -.191E+03 -.478E+02 -.125E+02 0.198E+03 0.443E+01 -.268E+01 -.635E+01 0.123E-04 0.390E-05 0.172E-03 0.433E+02 -.151E+02 -.191E+03 -.478E+02 0.125E+02 0.198E+03 0.443E+01 0.268E+01 -.635E+01 0.123E-04 -.390E-05 0.172E-03 -.116E+02 0.499E+02 -.132E+03 0.171E+02 -.530E+02 0.135E+03 -.558E+01 0.316E+01 -.209E+01 -.130E-03 -.352E-04 0.430E-03 -.116E+02 -.499E+02 -.132E+03 0.171E+02 0.530E+02 0.135E+03 -.558E+01 -.316E+01 -.209E+01 -.130E-03 0.352E-04 0.430E-03 0.175E+02 0.696E+02 0.167E+03 -.187E+02 -.771E+02 -.169E+03 0.125E+01 0.756E+01 0.170E+01 -.187E-03 -.315E-03 0.590E-04 0.175E+02 -.696E+02 0.167E+03 -.187E+02 0.771E+02 -.169E+03 0.125E+01 -.756E+01 0.170E+01 -.187E-03 0.315E-03 0.590E-04 0.455E+02 -.368E+02 0.198E+03 -.499E+02 0.416E+02 -.202E+03 0.438E+01 -.488E+01 0.436E+01 -.314E-03 -.189E-03 -.514E-04 0.455E+02 0.368E+02 0.198E+03 -.499E+02 -.416E+02 -.202E+03 0.438E+01 0.488E+01 0.436E+01 -.314E-03 0.189E-03 -.514E-04 -.169E+02 0.129E-12 0.146E+03 0.197E+02 -.534E-13 -.153E+03 -.276E+01 0.000E+00 0.678E+01 0.156E-03 0.673E-13 0.280E-03 0.652E+02 0.443E-12 -.205E+03 -.728E+02 -.106E-12 0.209E+03 0.760E+01 0.000E+00 -.379E+01 0.803E-03 0.612E-13 0.846E-03 0.848E+02 0.156E-12 0.519E+02 -.931E+02 -.772E-13 -.525E+02 0.822E+01 0.000E+00 0.557E+00 0.782E-04 0.588E-14 -.433E-03 -.800E+02 0.152E-12 -.211E+03 0.863E+02 -.122E-12 0.217E+03 -.627E+01 0.000E+00 -.577E+01 0.858E-03 -.247E-13 -.710E-03 ----------------------------------------------------------------------------------------------- 0.661E+02 0.176E-10 0.129E+03 0.144E-11 -.462E-13 0.281E-11 -.661E+02 0.000E+00 -.129E+03 -.177E-01 -.949E-11 0.110E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.95650 8.02780 1.53350 -0.002701 0.000000 0.000755 4.45830 8.02780 4.06932 0.001913 0.000000 0.006625 5.58718 13.20127 4.57089 -0.000779 0.003876 -0.001394 5.58718 2.85433 4.57089 -0.000779 -0.003876 -0.001394 0.02022 0.00000 4.20387 -0.000470 0.000000 -0.000040 3.41132 0.00000 1.34633 -0.003911 0.000000 0.001182 2.87405 4.94961 2.17732 -0.003185 -0.000898 0.003626 2.87405 11.10599 2.17732 -0.003185 0.000898 0.003626 8.87587 12.17445 3.26187 -0.000259 -0.006100 -0.001525 8.87587 3.88115 3.26187 -0.000259 0.006100 -0.001525 1.39901 12.19695 7.98096 0.003713 0.000720 -0.002182 1.39901 3.85865 7.98096 0.003713 -0.000720 -0.002182 8.39152 0.00000 8.23089 0.000270 0.000000 -0.005097 3.45912 8.02780 7.97060 -0.003131 0.000000 -0.007422 6.17106 11.79199 8.21106 0.002360 -0.005763 -0.005872 6.17106 4.26361 8.21106 0.002360 0.005763 -0.005872 8.53473 13.35043 6.15864 -0.016086 -0.001031 -0.001327 8.53473 2.70517 6.15864 -0.016086 0.001031 -0.001327 3.78888 10.75287 5.93786 0.011429 -0.007501 -0.008963 3.78888 5.30273 5.93786 0.011429 0.007501 -0.008963 8.52307 13.28426 9.90462 0.003664 -0.007057 0.005403 8.52307 2.77134 9.90462 0.003664 0.007057 0.005403 3.57046 10.76146 9.81389 0.009697 0.016508 0.016671 3.57046 5.29414 9.81389 0.009697 -0.016508 0.016671 1.38034 8.02780 2.76821 0.000844 0.000000 0.004237 7.55680 8.02780 4.89636 0.003592 0.000000 -0.002550 2.76400 14.11922 3.69393 -0.003622 -0.001880 -0.002087 2.76400 1.93638 3.69393 -0.003622 0.001880 -0.002087 6.44726 0.00000 2.00671 0.004197 0.000000 -0.003436 0.40674 0.00000 1.02616 -0.003492 0.000000 -0.007120 5.69149 5.71273 1.17291 0.001139 0.004508 -0.005265 5.69149 10.34287 1.17291 0.001139 -0.004508 -0.005265 4.76675 11.64491 6.59740 0.001349 0.002782 0.005275 4.76675 4.41069 6.59740 0.001349 -0.002782 0.005275 9.50289 12.28245 6.44708 0.009833 -0.009593 0.000963 9.50289 3.77315 6.44708 0.009833 0.009593 0.000963 7.19546 13.04428 6.66369 0.004979 0.004014 0.000857 7.19546 3.01132 6.66369 0.004979 -0.004014 0.000857 9.02987 14.68041 6.61173 0.001541 0.007572 0.000812 9.02987 1.37519 6.61173 0.001541 -0.007572 0.000812 3.94650 9.35422 6.39229 -0.005538 -0.008618 -0.000671 3.94650 6.70138 6.39229 -0.005538 0.008618 -0.000671 2.38736 11.24140 6.19078 -0.007870 0.003041 0.008275 2.38736 4.81420 6.19078 -0.007870 -0.003041 0.008275 8.42330 13.47612 4.63112 -0.000265 0.004294 0.002435 8.42330 2.57948 4.63112 -0.000265 -0.004294 0.002435 4.03761 10.78433 4.45862 0.001736 -0.002326 0.001057 4.03761 5.27127 4.45862 0.001736 0.002326 0.001057 1.47624 8.02780 7.12959 -0.003569 0.000000 -0.002318 7.80954 10.48525 3.18796 0.003538 -0.010657 -0.005731 7.80954 5.57035 3.18796 0.003538 0.010657 -0.005731 2.08880 14.03446 7.10970 0.001122 0.005594 -0.003648 2.08880 2.02114 7.10970 0.001122 -0.005594 -0.003648 7.32686 10.12258 7.51255 0.024725 -0.005916 -0.007492 7.32686 5.93302 7.51255 0.024725 0.005916 -0.007492 0.80762 10.99463 4.00953 0.004206 0.000035 0.004291 0.80762 5.06097 4.00953 0.004206 -0.000035 0.004291 2.98228 11.99421 9.15598 0.002551 -0.010380 0.005170 2.98228 4.06139 9.15598 0.002551 0.010380 0.005170 7.74955 12.06879 9.43685 0.006879 0.013205 0.004614 7.74955 3.98681 9.43685 0.006879 -0.013205 0.004614 0.24580 13.24562 9.21224 -0.012304 0.001665 0.002060 0.24580 2.80998 9.21224 -0.012304 -0.001665 0.002060 7.77293 14.50766 9.37967 0.002924 -0.001792 -0.005903 7.77293 1.54794 9.37967 0.002924 0.001792 -0.005903 2.85557 9.56853 9.14782 0.000482 -0.010819 -0.008409 2.85557 6.48707 9.14782 0.000482 0.010819 -0.008409 5.00776 10.70593 9.42529 -0.007276 -0.001940 -0.000463 5.00776 5.34967 9.42529 -0.007276 0.001940 -0.000463 8.64234 13.32996 11.33899 -0.001274 -0.000101 -0.002367 8.64234 2.72564 11.33899 -0.001274 0.000101 -0.002367 3.36342 10.74356 11.23542 0.001267 -0.004254 -0.013865 3.36342 5.31204 11.23542 0.001267 0.004254 -0.013865 5.35799 8.02780 8.67850 0.010213 0.000000 -0.005576 6.51208 0.00000 7.33175 0.002241 0.000000 0.001278 0.74155 0.00000 8.82168 0.005672 0.000000 0.013257 0.58545 2.95829 2.00686 -0.002072 -0.001397 -0.001334 0.58545 13.09731 2.00686 -0.002072 0.001397 -0.001334 5.28575 13.62289 8.71314 -0.003275 -0.008392 -0.001209 5.28575 2.43271 8.71314 -0.003275 0.008392 -0.001209 0.43094 10.39410 8.63584 0.001368 0.000405 0.006901 0.43094 5.66150 8.63584 0.001368 -0.000405 0.006901 7.28151 3.11969 2.07458 -0.009059 -0.004935 -0.011535 7.28151 12.93591 2.07458 -0.009059 0.004935 -0.011535 5.33221 0.00000 4.82169 -0.008202 0.000000 0.004463 0.90932 0.00000 11.40797 -0.028862 0.000000 -0.022910 1.24136 8.02780 6.18952 -0.004500 0.000000 0.008184 0.64997 8.02780 7.64143 0.002684 0.000000 0.000197 6.95909 10.44602 2.64366 0.006533 0.003277 0.009397 6.95909 5.60958 2.64366 0.006533 -0.003277 0.009397 7.77080 9.76697 3.88135 0.000562 0.003473 -0.004284 7.77080 6.28863 3.88135 0.000562 -0.003473 -0.004284 2.38885 13.84516 6.19853 -0.000201 -0.002990 0.002907 2.38885 2.21044 6.19853 -0.000201 0.002990 0.002907 1.19914 14.45710 7.01135 0.003459 -0.003284 0.002341 1.19914 1.59850 7.01135 0.003459 0.003284 0.002341 8.28195 10.24138 7.72743 -0.015712 0.004328 -0.002070 8.28195 5.81422 7.72743 -0.015712 -0.004328 -0.002070 7.27901 9.68307 6.64279 0.007299 0.010785 0.013339 7.27901 6.37253 6.64279 0.007299 -0.010785 0.013339 0.80459 10.02172 3.85474 0.000272 0.005404 0.002646 0.80459 6.03388 3.85474 0.000272 -0.005404 0.002646 1.32130 11.14960 4.87011 -0.005091 -0.000633 -0.005423 1.32130 4.90600 4.87011 -0.005091 0.000633 -0.005423 5.47867 8.02780 9.64215 -0.000285 0.000000 0.000426 6.24227 8.02780 8.28246 -0.004321 0.000000 -0.008946 6.16231 0.00000 6.41584 -0.002979 0.000000 0.000582 0.87763 0.00000 9.82159 0.001339 0.000000 -0.005574 5.73744 0.00000 7.91809 -0.001053 0.000000 -0.001061 1.62351 0.00000 8.42186 -0.004250 0.000000 0.004091 1.34344 2.59905 2.57692 -0.000325 0.000151 -0.002240 1.34344 13.45655 2.57692 -0.000325 -0.000151 -0.002240 0.31293 2.14658 1.49538 0.000359 0.000573 -0.000422 0.31293 13.90902 1.49538 0.000359 -0.000573 -0.000422 4.49938 13.40749 9.25929 -0.004339 -0.003448 -0.000715 4.49938 2.64811 9.25929 -0.004339 0.003448 -0.000715 6.00190 14.05784 9.24654 0.002033 0.001043 0.000969 6.00190 1.99776 9.24654 0.002033 -0.001043 0.000969 9.51998 10.70746 9.41245 0.001310 -0.000755 -0.003560 9.51998 5.34814 9.41245 0.001310 0.000755 -0.003560 1.27203 9.92797 8.97079 -0.004898 0.002381 -0.002384 1.27203 6.12763 8.97079 -0.004898 -0.002381 -0.002384 7.10867 2.17283 1.84372 -0.002485 0.006294 0.005715 7.10867 13.88277 1.84372 -0.002485 -0.006294 0.005715 6.72289 3.71440 1.51692 0.005859 -0.006824 0.010006 6.72289 12.34120 1.51692 0.005859 0.006824 0.010006 5.68458 0.00000 3.88627 0.000589 0.000000 0.003322 0.05295 0.00000 11.86726 -0.014411 0.000000 -0.004418 4.35837 0.00000 4.73416 0.001995 0.000000 0.003678 1.60534 0.00000 12.08035 0.006041 0.000000 0.017412 ----------------------------------------------------------------------------------- total drift: -0.014946 0.000000 0.008111 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4812404945 eV energy without entropy= -680.4812404944 energy(sigma->0) = -680.48124049 d Force = 0.2134290E-03[ 0.155E-03, 0.272E-03] d Energy = 0.2170434E-03-0.361E-05 d Force = 0.2335688E+00[ 0.234E+00, 0.233E+00] d Ewald = 0.2335690E+00-0.241E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000217 1 .order -0.000213 -0.000272 -0.000155 (g-gl).g = 0.150E-02 g.g = 0.133E-02 gl.gl = 0.133E-02 g(Force) = 0.133E-02 g(Stress)= 0.000E+00 ortho =-0.183E-04 gamma = 1.13346 trial = 0.20789 opt step = 0.48433 (harmonic = 0.48433) maximal distance =0.00163156 next E = -680.481340 (d E = -0.00032) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.4316266E-04 (-0.5226156E-02) number of electron 559.9999998 magnetization augmentation part 34.9609578 magnetization free energy = -0.670954008719E+03 energy without entropy= -0.670954008719E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.8532534E-04 (-0.1223200E-03) number of electron 559.9999998 magnetization augmentation part 34.9608666 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0226 1.0226 free energy = -0.670954094045E+03 energy without entropy= -0.670954094045E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1002857E-04 (-0.4506573E-05) number of electron 559.9999998 magnetization augmentation part 34.9608871 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3942 0.9993 1.7891 free energy = -0.670954084016E+03 energy without entropy= -0.670954084016E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.4888279E-06 (-0.2599268E-05) number of electron 559.9999998 magnetization augmentation part 34.9608871 magnetization free energy = -0.670954083527E+03 energy without entropy= -0.670954083527E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1038 2 -39.8121 3 -39.5752 4 -39.5752 5 -39.9199 6 -40.5804 7 -40.4911 8 -40.4911 9 -44.2007 10 -44.2007 11 -42.4048 12 -42.4048 13 -42.3420 14 -42.3811 15 -42.3175 16 -42.3175 17 -99.0775 18 -99.0775 19 -98.7264 20 -98.7264 21 -97.1064 22 -97.1064 23 -97.2272 24 -97.2272 25 -98.1599 26 -98.3636 27 -98.1820 28 -98.1820 29 -98.0952 30 -97.5059 31 -98.1311 32 -98.1311 33 -78.2717 34 -78.2717 35 -78.5298 36 -78.5298 37 -78.5184 38 -78.5184 39 -78.6905 40 -78.6905 41 -78.2727 42 -78.2727 43 -78.4089 44 -78.4089 45 -78.9749 46 -78.9749 47 -78.2529 48 -78.2529 49 -79.3966 50 -80.2875 51 -80.2875 52 -78.9192 53 -78.9192 54 -79.0000 55 -79.0000 56 -79.9797 57 -79.9797 58 -77.0339 59 -77.0339 60 -76.8800 61 -76.8800 62 -76.8333 63 -76.8333 64 -76.9927 65 -76.9927 66 -77.2169 67 -77.2169 68 -76.9390 69 -76.9390 70 -76.1869 71 -76.1869 72 -76.2999 73 -76.2999 74 -78.5364 75 -78.6464 76 -77.9807 77 -80.2085 78 -80.2085 79 -78.1382 80 -78.1382 81 -78.5413 82 -78.5413 83 -80.3642 84 -80.3642 85 -79.5689 86 -77.9160 87 -43.4515 88 -43.2281 89 -43.2963 90 -43.2963 91 -43.5147 92 -43.5147 93 -42.7791 94 -42.7791 95 -42.4252 96 -42.4252 97 -42.3857 98 -42.3857 99 -42.8817 100 -42.8817 101 -43.6299 102 -43.6299 103 -42.6288 104 -42.6288 105 -42.3562 106 -42.4884 107 -42.3575 108 -40.8483 109 -42.5853 110 -42.2738 111 -43.2162 112 -43.2162 113 -43.3995 114 -43.3995 115 -41.7185 116 -41.7185 117 -41.4478 118 -41.4478 119 -42.1678 120 -42.1678 121 -41.3481 122 -41.3481 123 -43.6866 124 -43.6866 125 -43.7798 126 -43.7798 127 -42.8999 128 -41.7064 129 -43.4428 130 -41.9984 E-fermi : -2.6571 XC(G=0): -3.8700 alpha+bet : -3.0568 Fermi energy: -2.6571188182 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8041 2.00000 2 -33.2954 2.00000 3 -33.2133 2.00000 4 -33.2132 2.00000 5 -32.6357 2.00000 6 -32.5386 2.00000 7 -32.3181 2.00000 8 -32.3176 2.00000 9 -27.5120 2.00000 10 -27.5049 2.00000 11 -27.0982 2.00000 12 -27.0900 2.00000 13 -25.5840 2.00000 14 -25.5776 2.00000 15 -25.4492 2.00000 16 -25.4435 2.00000 17 -24.9918 2.00000 18 -24.9900 2.00000 19 -24.7797 2.00000 20 -24.7767 2.00000 21 -24.7513 2.00000 22 -24.7493 2.00000 23 -24.4937 2.00000 24 -24.4920 2.00000 25 -24.2430 2.00000 26 -24.1121 2.00000 27 -23.7426 2.00000 28 -23.7121 2.00000 29 -23.6740 2.00000 30 -23.6580 2.00000 31 -23.4040 2.00000 32 -23.3506 2.00000 33 -23.3390 2.00000 34 -23.3109 2.00000 35 -23.3079 2.00000 36 -23.2608 2.00000 37 -23.2002 2.00000 38 -23.1846 2.00000 39 -23.0996 2.00000 40 -23.0925 2.00000 41 -23.0171 2.00000 42 -22.9583 2.00000 43 -22.8998 2.00000 44 -22.8823 2.00000 45 -22.8343 2.00000 46 -22.7625 2.00000 47 -22.7593 2.00000 48 -22.7436 2.00000 49 -22.7386 2.00000 50 -22.3908 2.00000 51 -21.5085 2.00000 52 -21.4971 2.00000 53 -21.4214 2.00000 54 -21.4188 2.00000 55 -21.3838 2.00000 56 -21.3616 2.00000 57 -21.3275 2.00000 58 -21.3121 2.00000 59 -21.2664 2.00000 60 -21.2546 2.00000 61 -21.2387 2.00000 62 -21.2255 2.00000 63 -17.9928 2.00000 64 -17.8834 2.00000 65 -17.8147 2.00000 66 -17.7830 2.00000 67 -17.7681 2.00000 68 -17.6685 2.00000 69 -17.6517 2.00000 70 -17.3211 2.00000 71 -17.2446 2.00000 72 -17.1736 2.00000 73 -17.1498 2.00000 74 -16.8229 2.00000 75 -16.7771 2.00000 76 -16.7565 2.00000 77 -16.7305 2.00000 78 -16.7151 2.00000 79 -16.7063 2.00000 80 -16.6429 2.00000 81 -16.6414 2.00000 82 -16.5360 2.00000 83 -16.1622 2.00000 84 -16.1516 2.00000 85 -16.0720 2.00000 86 -16.0634 2.00000 87 -16.0386 2.00000 88 -16.0200 2.00000 89 -15.8799 2.00000 90 -15.8628 2.00000 91 -15.8413 2.00000 92 -15.8332 2.00000 93 -15.8226 2.00000 94 -15.8172 2.00000 95 -13.4745 2.00000 96 -13.3185 2.00000 97 -13.1914 2.00000 98 -13.1112 2.00000 99 -12.9919 2.00000 100 -12.8163 2.00000 101 -12.6373 2.00000 102 -12.5410 2.00000 103 -12.4033 2.00000 104 -12.3538 2.00000 105 -12.2287 2.00000 106 -12.2133 2.00000 107 -12.1907 2.00000 108 -12.0301 2.00000 109 -11.8370 2.00000 110 -11.8308 2.00000 111 -11.7388 2.00000 112 -11.6719 2.00000 113 -11.6636 2.00000 114 -11.5992 2.00000 115 -11.5375 2.00000 116 -11.3434 2.00000 117 -11.3177 2.00000 118 -11.1620 2.00000 119 -11.0911 2.00000 120 -11.0223 2.00000 121 -10.9622 2.00000 122 -10.9509 2.00000 123 -10.8892 2.00000 124 -10.8449 2.00000 125 -10.7580 2.00000 126 -10.7490 2.00000 127 -10.6989 2.00000 128 -10.6573 2.00000 129 -10.5858 2.00000 130 -10.5799 2.00000 131 -10.4933 2.00000 132 -10.4060 2.00000 133 -10.3893 2.00000 134 -10.2028 2.00000 135 -10.1595 2.00000 136 -10.0939 2.00000 137 -10.0785 2.00000 138 -10.0425 2.00000 139 -9.9510 2.00000 140 -9.9214 2.00000 141 -9.6908 2.00000 142 -9.6533 2.00000 143 -9.5473 2.00000 144 -9.4149 2.00000 145 -9.3699 2.00000 146 -9.3696 2.00000 147 -9.3416 2.00000 148 -9.2765 2.00000 149 -9.2488 2.00000 150 -8.9850 2.00000 151 -8.9701 2.00000 152 -8.9093 2.00000 153 -8.8941 2.00000 154 -8.7026 2.00000 155 -8.4005 2.00000 156 -8.3639 2.00000 157 -8.3424 2.00000 158 -8.3172 2.00000 159 -8.2175 2.00000 160 -8.1646 2.00000 161 -8.0529 2.00000 162 -8.0073 2.00000 163 -7.9641 2.00000 164 -7.9019 2.00000 165 -7.8949 2.00000 166 -7.8350 2.00000 167 -7.8019 2.00000 168 -7.7688 2.00000 169 -7.7383 2.00000 170 -7.6649 2.00000 171 -7.6612 2.00000 172 -7.5762 2.00000 173 -7.5035 2.00000 174 -7.4506 2.00000 175 -7.4423 2.00000 176 -7.3297 2.00000 177 -7.3251 2.00000 178 -7.2825 2.00000 179 -7.2818 2.00000 180 -7.2393 2.00000 181 -7.2238 2.00000 182 -7.1943 2.00000 183 -7.1737 2.00000 184 -7.1033 2.00000 185 -7.0636 2.00000 186 -7.0615 2.00000 187 -6.9998 2.00000 188 -6.9798 2.00000 189 -6.9265 2.00000 190 -6.9030 2.00000 191 -6.8969 2.00000 192 -6.8319 2.00000 193 -6.7549 2.00000 194 -6.7017 2.00000 195 -6.6946 2.00000 196 -6.6413 2.00000 197 -6.6066 2.00000 198 -6.5327 2.00000 199 -6.4510 2.00000 200 -6.4368 2.00000 201 -6.4139 2.00000 202 -6.3357 2.00000 203 -6.2393 2.00000 204 -6.2173 2.00000 205 -6.1933 2.00000 206 -6.1234 2.00000 207 -6.1106 2.00000 208 -6.0825 2.00000 209 -6.0767 2.00000 210 -6.0597 2.00000 211 -6.0472 2.00000 212 -6.0261 2.00000 213 -6.0121 2.00000 214 -6.0054 2.00000 215 -6.0043 2.00000 216 -5.9765 2.00000 217 -5.9500 2.00000 218 -5.9305 2.00000 219 -5.9086 2.00000 220 -5.8816 2.00000 221 -5.8759 2.00000 222 -5.8747 2.00000 223 -5.8164 2.00000 224 -5.8104 2.00000 225 -5.7802 2.00000 226 -5.7744 2.00000 227 -5.7600 2.00000 228 -5.7267 2.00000 229 -5.6959 2.00000 230 -5.6831 2.00000 231 -5.6551 2.00000 232 -5.6375 2.00000 233 -5.6218 2.00000 234 -5.5401 2.00000 235 -5.5209 2.00000 236 -5.4657 2.00000 237 -5.4147 2.00000 238 -5.3165 2.00000 239 -5.2896 2.00000 240 -5.2587 2.00000 241 -5.2166 2.00000 242 -5.1886 2.00000 243 -5.1590 2.00000 244 -5.1503 2.00000 245 -5.1360 2.00000 246 -5.1021 2.00000 247 -5.0918 2.00000 248 -5.0826 2.00000 249 -5.0618 2.00000 250 -5.0412 2.00000 251 -5.0172 2.00000 252 -5.0140 2.00000 253 -5.0013 2.00000 254 -4.9891 2.00000 255 -4.9630 2.00000 256 -4.9262 2.00000 257 -4.8736 2.00000 258 -4.8248 2.00000 259 -4.8080 2.00000 260 -4.7846 2.00000 261 -4.7841 2.00000 262 -4.7397 2.00000 263 -4.7265 2.00000 264 -4.7008 2.00000 265 -4.6786 2.00000 266 -4.5747 2.00000 267 -4.4597 2.00000 268 -4.3216 2.00000 269 -3.9120 2.00000 270 -3.7403 2.00000 271 -3.6061 2.00000 272 -3.4673 2.00000 273 -3.1586 2.00000 274 -3.1031 2.00000 275 -3.0984 2.00000 276 -3.0721 2.00000 277 -3.0274 2.00000 278 -2.9461 2.00000 279 -2.9212 2.00000 280 -2.9016 2.00000 281 -0.5604 0.00000 282 0.2211 0.00000 283 0.2591 0.00000 284 0.6984 0.00000 285 1.1248 0.00000 286 1.1823 0.00000 287 1.2003 0.00000 288 1.3655 0.00000 289 1.4622 0.00000 290 1.5537 0.00000 291 1.7324 0.00000 292 1.7637 0.00000 293 1.8137 0.00000 294 1.8564 0.00000 295 1.9825 0.00000 296 2.0494 0.00000 297 2.0928 0.00000 298 2.1818 0.00000 299 2.2401 0.00000 300 2.2593 0.00000 301 2.3556 0.00000 302 2.3862 0.00000 303 2.4388 0.00000 304 2.4805 0.00000 305 2.5848 0.00000 306 2.6401 0.00000 307 2.7011 0.00000 308 2.7819 0.00000 309 2.7957 0.00000 310 2.8039 0.00000 311 2.8559 0.00000 312 2.8788 0.00000 313 2.9102 0.00000 314 2.9654 0.00000 315 3.0579 0.00000 316 3.0628 0.00000 317 3.1414 0.00000 318 3.1728 0.00000 319 3.1900 0.00000 320 3.1999 0.00000 321 3.2916 0.00000 322 3.2945 0.00000 323 3.3422 0.00000 324 3.3860 0.00000 325 3.4246 0.00000 326 3.4277 0.00000 327 3.5076 0.00000 328 3.5145 0.00000 329 3.5521 0.00000 330 3.5582 0.00000 331 3.6188 0.00000 332 3.6734 0.00000 333 3.6756 0.00000 334 3.7280 0.00000 335 3.7323 0.00000 336 3.7672 0.00000 337 3.7971 0.00000 338 3.8370 0.00000 339 3.8829 0.00000 340 3.8926 0.00000 341 3.9427 0.00000 342 3.9475 0.00000 343 3.9890 0.00000 344 4.0186 0.00000 345 4.0303 0.00000 346 4.0497 0.00000 347 4.0580 0.00000 348 4.0929 0.00000 349 4.1284 0.00000 350 4.1429 0.00000 351 4.1782 0.00000 352 4.1839 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8041 2.00000 2 -33.2954 2.00000 3 -33.2133 2.00000 4 -33.2132 2.00000 5 -32.6357 2.00000 6 -32.5386 2.00000 7 -32.3181 2.00000 8 -32.3176 2.00000 9 -27.5119 2.00000 10 -27.5048 2.00000 11 -27.0983 2.00000 12 -27.0902 2.00000 13 -25.5833 2.00000 14 -25.5770 2.00000 15 -25.4498 2.00000 16 -25.4442 2.00000 17 -24.9919 2.00000 18 -24.9901 2.00000 19 -24.7797 2.00000 20 -24.7767 2.00000 21 -24.7514 2.00000 22 -24.7494 2.00000 23 -24.4933 2.00000 24 -24.4916 2.00000 25 -24.2430 2.00000 26 -24.1121 2.00000 27 -23.7421 2.00000 28 -23.7116 2.00000 29 -23.6764 2.00000 30 -23.6599 2.00000 31 -23.4034 2.00000 32 -23.3496 2.00000 33 -23.3364 2.00000 34 -23.3117 2.00000 35 -23.3069 2.00000 36 -23.2604 2.00000 37 -23.2003 2.00000 38 -23.1848 2.00000 39 -23.0972 2.00000 40 -23.0912 2.00000 41 -23.0171 2.00000 42 -22.9595 2.00000 43 -22.9022 2.00000 44 -22.8838 2.00000 45 -22.8342 2.00000 46 -22.7620 2.00000 47 -22.7587 2.00000 48 -22.7444 2.00000 49 -22.7394 2.00000 50 -22.3908 2.00000 51 -21.5059 2.00000 52 -21.4948 2.00000 53 -21.4131 2.00000 54 -21.4127 2.00000 55 -21.3832 2.00000 56 -21.3581 2.00000 57 -21.3374 2.00000 58 -21.3220 2.00000 59 -21.2680 2.00000 60 -21.2567 2.00000 61 -21.2388 2.00000 62 -21.2255 2.00000 63 -17.9961 2.00000 64 -17.8834 2.00000 65 -17.8150 2.00000 66 -17.7770 2.00000 67 -17.7684 2.00000 68 -17.6790 2.00000 69 -17.6575 2.00000 70 -17.3207 2.00000 71 -17.2443 2.00000 72 -17.1488 2.00000 73 -17.1420 2.00000 74 -16.8228 2.00000 75 -16.7768 2.00000 76 -16.7565 2.00000 77 -16.7299 2.00000 78 -16.7153 2.00000 79 -16.7080 2.00000 80 -16.6418 2.00000 81 -16.6407 2.00000 82 -16.5564 2.00000 83 -16.1613 2.00000 84 -16.1522 2.00000 85 -16.0722 2.00000 86 -16.0648 2.00000 87 -16.0392 2.00000 88 -16.0199 2.00000 89 -15.8791 2.00000 90 -15.8631 2.00000 91 -15.8411 2.00000 92 -15.8313 2.00000 93 -15.8233 2.00000 94 -15.8173 2.00000 95 -13.4257 2.00000 96 -13.2679 2.00000 97 -13.1827 2.00000 98 -13.1160 2.00000 99 -13.0513 2.00000 100 -12.8985 2.00000 101 -12.6336 2.00000 102 -12.5404 2.00000 103 -12.4000 2.00000 104 -12.3515 2.00000 105 -12.2306 2.00000 106 -12.2130 2.00000 107 -12.1912 2.00000 108 -12.0278 2.00000 109 -11.8689 2.00000 110 -11.8588 2.00000 111 -11.7562 2.00000 112 -11.6589 2.00000 113 -11.6279 2.00000 114 -11.5268 2.00000 115 -11.5216 2.00000 116 -11.3331 2.00000 117 -11.3236 2.00000 118 -11.1902 2.00000 119 -11.1020 2.00000 120 -11.0625 2.00000 121 -10.9324 2.00000 122 -10.9033 2.00000 123 -10.8983 2.00000 124 -10.8465 2.00000 125 -10.7934 2.00000 126 -10.7933 2.00000 127 -10.7397 2.00000 128 -10.6538 2.00000 129 -10.5733 2.00000 130 -10.5655 2.00000 131 -10.4401 2.00000 132 -10.4099 2.00000 133 -10.3722 2.00000 134 -10.1668 2.00000 135 -10.1546 2.00000 136 -10.0896 2.00000 137 -10.0839 2.00000 138 -10.0452 2.00000 139 -9.9638 2.00000 140 -9.9169 2.00000 141 -9.7101 2.00000 142 -9.6761 2.00000 143 -9.5569 2.00000 144 -9.4170 2.00000 145 -9.4085 2.00000 146 -9.3464 2.00000 147 -9.3207 2.00000 148 -9.2747 2.00000 149 -9.1357 2.00000 150 -9.0375 2.00000 151 -8.9805 2.00000 152 -8.9462 2.00000 153 -8.8879 2.00000 154 -8.6785 2.00000 155 -8.4476 2.00000 156 -8.4030 2.00000 157 -8.3713 2.00000 158 -8.3004 2.00000 159 -8.2117 2.00000 160 -8.1615 2.00000 161 -7.9909 2.00000 162 -7.9866 2.00000 163 -7.9610 2.00000 164 -7.9565 2.00000 165 -7.9171 2.00000 166 -7.8363 2.00000 167 -7.7677 2.00000 168 -7.7610 2.00000 169 -7.7282 2.00000 170 -7.6429 2.00000 171 -7.6372 2.00000 172 -7.5636 2.00000 173 -7.4944 2.00000 174 -7.4826 2.00000 175 -7.4712 2.00000 176 -7.4074 2.00000 177 -7.3894 2.00000 178 -7.2806 2.00000 179 -7.2300 2.00000 180 -7.2113 2.00000 181 -7.1706 2.00000 182 -7.1532 2.00000 183 -7.1187 2.00000 184 -7.0785 2.00000 185 -7.0539 2.00000 186 -7.0439 2.00000 187 -7.0217 2.00000 188 -6.9364 2.00000 189 -6.9343 2.00000 190 -6.8867 2.00000 191 -6.8844 2.00000 192 -6.8157 2.00000 193 -6.8146 2.00000 194 -6.7156 2.00000 195 -6.7138 2.00000 196 -6.6885 2.00000 197 -6.6601 2.00000 198 -6.5297 2.00000 199 -6.4460 2.00000 200 -6.4076 2.00000 201 -6.3538 2.00000 202 -6.3057 2.00000 203 -6.2748 2.00000 204 -6.2172 2.00000 205 -6.1863 2.00000 206 -6.1458 2.00000 207 -6.1057 2.00000 208 -6.0807 2.00000 209 -6.0511 2.00000 210 -6.0456 2.00000 211 -6.0282 2.00000 212 -6.0216 2.00000 213 -6.0158 2.00000 214 -6.0018 2.00000 215 -5.9875 2.00000 216 -5.9860 2.00000 217 -5.9700 2.00000 218 -5.9590 2.00000 219 -5.9230 2.00000 220 -5.9076 2.00000 221 -5.8642 2.00000 222 -5.8610 2.00000 223 -5.8467 2.00000 224 -5.8100 2.00000 225 -5.7888 2.00000 226 -5.7739 2.00000 227 -5.7639 2.00000 228 -5.7527 2.00000 229 -5.7086 2.00000 230 -5.6842 2.00000 231 -5.6789 2.00000 232 -5.6218 2.00000 233 -5.6101 2.00000 234 -5.5026 2.00000 235 -5.4898 2.00000 236 -5.4615 2.00000 237 -5.4005 2.00000 238 -5.3406 2.00000 239 -5.2812 2.00000 240 -5.2726 2.00000 241 -5.1987 2.00000 242 -5.1930 2.00000 243 -5.1709 2.00000 244 -5.1564 2.00000 245 -5.1543 2.00000 246 -5.1166 2.00000 247 -5.1165 2.00000 248 -5.1001 2.00000 249 -5.0809 2.00000 250 -5.0503 2.00000 251 -5.0475 2.00000 252 -5.0140 2.00000 253 -5.0135 2.00000 254 -4.9599 2.00000 255 -4.9215 2.00000 256 -4.9151 2.00000 257 -4.8796 2.00000 258 -4.8756 2.00000 259 -4.8198 2.00000 260 -4.7956 2.00000 261 -4.7729 2.00000 262 -4.7477 2.00000 263 -4.7282 2.00000 264 -4.7041 2.00000 265 -4.6863 2.00000 266 -4.5717 2.00000 267 -4.4585 2.00000 268 -4.3242 2.00000 269 -3.8646 2.00000 270 -3.7004 2.00000 271 -3.6462 2.00000 272 -3.5073 2.00000 273 -3.1610 2.00000 274 -3.1020 2.00000 275 -3.1000 2.00000 276 -3.0768 2.00000 277 -3.0091 2.00000 278 -2.9357 2.00000 279 -2.9352 2.00000 280 -2.9121 2.00000 281 -0.0689 0.00000 282 -0.0377 0.00000 283 0.5475 0.00000 284 0.7203 0.00000 285 0.7512 0.00000 286 0.9035 0.00000 287 0.9276 0.00000 288 1.2296 0.00000 289 1.6153 0.00000 290 1.7106 0.00000 291 1.7267 0.00000 292 1.7769 0.00000 293 1.8689 0.00000 294 1.8955 0.00000 295 1.9800 0.00000 296 2.0873 0.00000 297 2.1217 0.00000 298 2.1487 0.00000 299 2.2290 0.00000 300 2.3523 0.00000 301 2.3767 0.00000 302 2.4250 0.00000 303 2.5151 0.00000 304 2.5607 0.00000 305 2.5917 0.00000 306 2.6385 0.00000 307 2.6930 0.00000 308 2.6974 0.00000 309 2.7767 0.00000 310 2.7994 0.00000 311 2.8335 0.00000 312 2.8970 0.00000 313 2.9239 0.00000 314 3.0024 0.00000 315 3.0302 0.00000 316 3.0921 0.00000 317 3.1712 0.00000 318 3.1764 0.00000 319 3.2205 0.00000 320 3.2313 0.00000 321 3.2398 0.00000 322 3.2647 0.00000 323 3.2811 0.00000 324 3.3631 0.00000 325 3.3971 0.00000 326 3.4252 0.00000 327 3.4598 0.00000 328 3.4822 0.00000 329 3.5356 0.00000 330 3.5923 0.00000 331 3.6094 0.00000 332 3.6502 0.00000 333 3.6708 0.00000 334 3.7362 0.00000 335 3.7574 0.00000 336 3.7626 0.00000 337 3.7793 0.00000 338 3.8032 0.00000 339 3.8079 0.00000 340 3.8204 0.00000 341 3.8761 0.00000 342 3.9120 0.00000 343 3.9125 0.00000 344 3.9360 0.00000 345 3.9760 0.00000 346 4.0588 0.00000 347 4.0603 0.00000 348 4.0904 0.00000 349 4.1164 0.00000 350 4.1230 0.00000 351 4.1701 0.00000 352 4.1745 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.522 -1.096 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.096 -1.335 0.000 0.003 -0.001 0.000 0.003 -0.001 0.000 0.000 -18.263 -0.000 0.000 -17.964 -0.000 0.000 0.001 0.003 -0.000 -18.269 0.007 -0.000 -17.969 0.007 -0.001 -0.001 0.000 0.007 -18.260 0.000 0.007 -17.961 0.000 0.000 -17.964 -0.000 0.000 -17.662 -0.000 0.000 0.001 0.003 -0.000 -17.969 0.007 -0.000 -17.667 0.007 -0.001 -0.001 0.000 0.007 -17.961 0.000 0.007 -17.660 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.000 -0.000 0.002 0.000 0.000 0.002 0.000 0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.006 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.020 0.000 -0.048 0.021 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.195 0.000 -0.224 0.086 0.000 0.190 -0.072 0.000 0.000 -0.009 0.008 0.001 0.000 0.000 3.140 0.000 0.000 -1.128 0.000 0.000 0.056 -0.040 0.000 0.000 0.000 0.047 -0.224 0.000 2.595 0.367 0.000 -0.649 -0.295 0.000 0.000 -0.037 0.005 0.008 -0.020 0.086 0.000 0.367 3.171 0.000 -0.295 -1.138 0.000 0.000 -0.015 -0.026 -0.026 0.000 0.000 -1.128 0.000 0.000 1.128 0.000 0.000 -0.048 0.032 0.000 0.000 0.000 -0.048 0.190 0.000 -0.649 -0.295 0.000 0.712 0.226 0.000 0.000 0.029 -0.003 -0.007 0.021 -0.072 0.000 -0.295 -1.138 0.000 0.226 1.115 0.000 0.000 0.012 0.020 0.025 0.000 0.000 0.056 0.000 0.000 -0.048 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.040 0.000 0.000 0.032 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.009 0.000 -0.037 -0.015 0.000 0.029 0.012 0.000 0.000 0.005 -0.001 -0.001 -0.004 0.008 0.000 0.005 -0.026 0.000 -0.003 0.020 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.008 -0.026 0.000 -0.007 0.025 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130480 Edisp (eV): -9.52725 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127408.64443126715.09582************ 0.00000 -0.00000 712.23566 Hartree136418.13914136410.26538************ -0.00000 -0.00000 440.71470 E(xc) -2505.57916 -2509.41467 -2506.56777 -0.00000 0.00000 2.14766 Local ************************254700.35214 -0.00000 -0.00000 -1102.96087 n-local -683.05709 -691.86227 -680.54728 0.00000 -0.00000 -2.76439 augment 154.48570 170.03685 155.95152 -0.00000 -0.00000 -2.65559 Kinetic 10156.18391 10374.36607 10177.99393 -0.00000 -0.00000 -47.22594 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.70372 -11.20608 -8.35826 -0.00000 -0.00000 0.41416 ------------------------------------------------------------------------------------- Total -5.46390 -5.87407 -3.76156 0.00000 0.00000 -0.09460 in kB -2.27139 -2.44191 -1.56372 0.00000 0.00000 -0.03933 external pressure = -2.09 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.601E+02 0.181E-11 0.134E+04 0.596E+02 0.319E-13 -.133E+04 0.567E+00 0.000E+00 -.136E+01 -.200E-02 0.226E-13 -.126E-03 -.508E+02 -.173E-11 0.874E+03 0.503E+02 0.279E-13 -.871E+03 0.530E+00 0.000E+00 -.318E+01 0.160E-02 -.160E-11 -.355E-03 0.865E+02 -.660E+02 0.667E+03 -.867E+02 0.655E+02 -.664E+03 0.114E+00 0.424E+00 -.240E+01 0.946E-03 0.124E-02 -.145E-02 0.865E+02 0.660E+02 0.667E+03 -.867E+02 -.655E+02 -.664E+03 0.114E+00 -.424E+00 -.240E+01 0.946E-03 -.124E-02 -.145E-02 -.826E+02 0.284E-11 0.774E+03 0.823E+02 0.244E-13 -.773E+03 0.329E+00 0.000E+00 -.603E+00 -.178E-02 0.209E-11 -.921E-03 -.603E+02 0.105E-11 0.135E+04 0.590E+02 0.204E-13 -.134E+04 0.129E+01 0.000E+00 -.255E+01 0.166E-02 -.425E-12 0.116E-02 -.572E+01 -.440E+02 0.135E+04 0.685E+01 0.445E+02 -.135E+04 -.105E+01 -.437E+00 -.307E+01 0.261E-02 -.101E-02 0.584E-03 -.572E+01 0.440E+02 0.135E+04 0.685E+01 -.445E+02 -.135E+04 -.105E+01 0.437E+00 -.307E+01 0.261E-02 0.101E-02 0.584E-03 -.475E+01 0.212E+02 0.230E+03 0.446E+01 -.205E+02 -.229E+03 0.303E+00 -.648E+00 -.109E+01 -.620E-03 0.699E-03 0.229E-03 -.475E+01 -.212E+02 0.230E+03 0.446E+01 0.205E+02 -.229E+03 0.303E+00 0.648E+00 -.109E+01 -.620E-03 -.699E-03 0.229E-03 -.140E+02 0.634E+01 -.130E+03 0.139E+02 -.573E+01 0.132E+03 0.713E-01 -.610E+00 -.190E+01 0.166E-03 0.196E-03 0.471E-03 -.140E+02 -.634E+01 -.130E+03 0.139E+02 0.573E+01 0.132E+03 0.713E-01 0.610E+00 -.190E+01 0.166E-03 -.196E-03 0.471E-03 0.113E+02 0.710E-13 -.152E+03 -.116E+02 0.530E-14 0.153E+03 0.316E+00 0.000E+00 -.152E+01 -.381E-03 -.124E-12 -.137E-03 0.542E+01 0.124E-11 -.136E+03 -.505E+01 0.677E-14 0.137E+03 -.375E+00 0.000E+00 -.120E+01 0.395E-03 0.237E-13 0.821E-04 -.618E+00 0.198E+02 -.151E+03 0.361E+00 -.197E+02 0.153E+03 0.247E+00 -.147E+00 -.188E+01 -.188E-03 0.138E-03 0.502E-04 -.618E+00 -.198E+02 -.151E+03 0.361E+00 0.197E+02 0.153E+03 0.247E+00 0.147E+00 -.188E+01 -.188E-03 -.138E-03 0.502E-04 0.595E+01 0.269E+02 0.788E+02 -.617E+01 -.289E+02 -.747E+02 0.225E+00 0.205E+01 -.415E+01 -.300E-02 0.189E-02 -.321E-02 0.595E+01 -.269E+02 0.788E+02 -.617E+01 0.289E+02 -.747E+02 0.225E+00 -.205E+01 -.415E+01 -.300E-02 -.189E-02 -.321E-02 -.313E+01 0.133E+02 0.109E+03 0.443E+01 -.140E+02 -.108E+03 -.128E+01 0.663E+00 -.542E+00 0.347E-02 -.714E-03 -.225E-02 -.313E+01 -.133E+02 0.109E+03 0.443E+01 0.140E+02 -.108E+03 -.128E+01 -.663E+00 -.542E+00 0.347E-02 0.714E-03 -.225E-02 0.223E+02 0.434E+02 -.859E+03 -.207E+02 -.439E+02 0.866E+03 -.163E+01 0.494E+00 -.687E+01 -.103E-02 0.545E-03 0.484E-02 0.223E+02 -.434E+02 -.859E+03 -.207E+02 0.439E+02 0.866E+03 -.163E+01 -.494E+00 -.687E+01 -.103E-02 -.545E-03 0.484E-02 -.847E+01 0.159E+02 -.845E+03 0.926E+01 -.146E+02 0.853E+03 -.806E+00 -.131E+01 -.780E+01 0.671E-03 -.142E-03 0.568E-02 -.847E+01 -.159E+02 -.845E+03 0.926E+01 0.146E+02 0.853E+03 -.806E+00 0.131E+01 -.780E+01 0.671E-03 0.142E-03 0.568E-02 0.114E+02 -.256E-11 0.866E+03 -.113E+02 0.174E-13 -.866E+03 -.161E+00 0.000E+00 0.125E+00 0.571E-03 -.374E-12 -.254E-03 -.634E+02 0.341E-11 0.288E+03 0.635E+02 -.283E-13 -.287E+03 -.117E+00 0.000E+00 -.784E+00 -.590E-03 -.505E-12 -.112E-02 -.487E+02 -.546E+02 0.622E+03 0.491E+02 0.549E+02 -.621E+03 -.341E+00 -.233E+00 -.694E+00 0.898E-03 0.786E-03 -.699E-03 -.487E+02 0.546E+02 0.622E+03 0.491E+02 -.549E+02 -.621E+03 -.341E+00 0.233E+00 -.694E+00 0.898E-03 -.786E-03 -.699E-03 0.126E+02 -.182E-11 0.100E+04 -.121E+02 -.355E-14 -.100E+04 -.608E+00 0.000E+00 0.558E+00 -.707E-03 -.917E-14 0.159E-02 0.282E+02 -.703E-11 0.110E+04 -.287E+02 0.147E-13 -.110E+04 0.553E+00 0.000E+00 0.613E+00 -.698E-03 -.795E-12 0.347E-03 0.484E+02 -.328E+02 0.110E+04 -.489E+02 0.331E+02 -.110E+04 0.537E+00 -.397E+00 0.102E+01 -.423E-03 -.544E-04 -.251E-03 0.484E+02 0.328E+02 0.110E+04 -.489E+02 -.331E+02 -.110E+04 0.537E+00 0.397E+00 0.102E+01 -.423E-03 0.544E-04 -.251E-03 -.146E+03 -.134E+03 -.143E+03 0.172E+03 0.162E+03 0.161E+03 -.263E+02 -.281E+02 -.184E+02 0.154E-03 0.111E-02 -.162E-02 -.146E+03 0.134E+03 -.143E+03 0.172E+03 -.162E+03 0.161E+03 -.263E+02 0.281E+02 -.184E+02 0.154E-03 -.111E-02 -.162E-02 -.129E+03 0.245E+03 -.305E+02 0.156E+03 -.281E+03 0.363E+02 -.273E+02 0.358E+02 -.586E+01 -.486E-02 0.341E-02 -.915E-03 -.129E+03 -.245E+03 -.305E+02 0.156E+03 0.281E+03 0.363E+02 -.273E+02 -.358E+02 -.586E+01 -.486E-02 -.341E-02 -.915E-03 0.234E+03 0.658E+02 -.131E+03 -.276E+03 -.727E+02 0.147E+03 0.424E+02 0.689E+01 -.160E+02 0.120E-02 0.967E-03 -.189E-02 0.234E+03 -.658E+02 -.131E+03 -.276E+03 0.727E+02 0.147E+03 0.424E+02 -.689E+01 -.160E+02 0.120E-02 -.967E-03 -.189E-02 -.877E+02 -.200E+03 -.847E+02 0.102E+03 0.238E+03 0.963E+02 -.139E+02 -.382E+02 -.116E+02 -.173E-02 -.416E-03 -.126E-02 -.877E+02 0.200E+03 -.847E+02 0.102E+03 -.238E+03 0.963E+02 -.139E+02 0.382E+02 -.116E+02 -.173E-02 0.416E-03 -.126E-02 -.541E+02 0.216E+03 -.574E+02 0.608E+02 -.257E+03 0.686E+02 -.674E+01 0.403E+02 -.112E+02 0.140E-02 -.380E-04 -.755E-03 -.541E+02 -.216E+03 -.574E+02 0.608E+02 0.257E+03 0.686E+02 -.674E+01 -.403E+02 -.112E+02 0.140E-02 0.380E-04 -.755E-03 0.199E+03 -.393E+02 0.113E+02 -.236E+03 0.520E+02 -.421E+01 0.372E+02 -.126E+02 -.714E+01 0.526E-02 -.896E-03 -.170E-02 0.199E+03 0.393E+02 0.113E+02 -.236E+03 -.520E+02 -.421E+01 0.372E+02 0.126E+02 -.714E+01 0.526E-02 0.896E-03 -.170E-02 0.166E+02 -.185E+02 0.611E+03 -.219E+02 0.289E+02 -.643E+03 0.529E+01 -.104E+02 0.329E+02 -.207E-02 0.128E-02 -.234E-02 0.166E+02 0.185E+02 0.611E+03 -.219E+02 -.289E+02 -.643E+03 0.529E+01 0.104E+02 0.329E+02 -.207E-02 -.128E-02 -.234E-02 -.690E+02 0.175E+02 0.654E+03 0.770E+02 -.163E+02 -.695E+03 -.794E+01 -.118E+01 0.413E+02 0.123E-02 0.805E-03 -.942E-03 -.690E+02 -.175E+02 0.654E+03 0.770E+02 0.163E+02 -.695E+03 -.794E+01 0.118E+01 0.413E+02 0.123E-02 -.805E-03 -.942E-03 0.128E+03 -.134E-11 -.170E+03 -.917E+02 0.154E-13 0.185E+03 -.365E+02 0.000E+00 -.154E+02 0.619E-03 0.535E-12 0.375E-03 -.371E+02 0.434E+02 0.629E+03 0.594E+02 -.261E+02 -.635E+03 -.223E+02 -.173E+02 0.582E+01 -.242E-02 0.100E-02 0.148E-02 -.371E+02 -.434E+02 0.629E+03 0.594E+02 0.261E+02 -.635E+03 -.223E+02 0.173E+02 0.582E+01 -.242E-02 -.100E-02 0.148E-02 -.188E+03 -.112E+03 -.224E+03 0.211E+03 0.110E+03 0.260E+03 -.225E+02 0.250E+01 -.366E+02 0.957E-03 0.803E-03 -.704E-03 -.188E+03 0.112E+03 -.224E+03 0.211E+03 -.110E+03 0.260E+03 -.225E+02 -.250E+01 -.366E+02 0.957E-03 -.803E-03 -.704E-03 -.179E+02 0.157E+03 -.307E+03 -.112E+02 -.149E+03 0.331E+03 0.291E+02 -.740E+01 -.249E+02 -.533E-03 0.450E-03 -.298E-03 -.179E+02 -.157E+03 -.307E+03 -.112E+02 0.149E+03 0.331E+03 0.291E+02 0.740E+01 -.249E+02 -.533E-03 -.450E-03 -.298E-03 0.488E+02 0.678E+02 0.539E+03 -.589E+02 -.431E+02 -.555E+03 0.102E+02 -.248E+02 0.159E+02 -.271E-03 0.438E-03 -.661E-03 0.488E+02 -.678E+02 0.539E+03 -.589E+02 0.431E+02 -.555E+03 0.102E+02 0.248E+02 0.159E+02 -.271E-03 -.438E-03 -.661E-03 0.719E+02 -.250E+03 -.644E+03 -.819E+02 0.284E+03 0.632E+03 0.100E+02 -.343E+02 0.120E+02 0.109E-02 -.822E-03 0.327E-02 0.719E+02 0.250E+03 -.644E+03 -.819E+02 -.284E+03 0.632E+03 0.100E+02 0.343E+02 0.120E+02 0.109E-02 0.822E-03 0.327E-02 0.133E+03 0.287E+03 -.750E+03 -.149E+03 -.321E+03 0.744E+03 0.161E+02 0.336E+02 0.612E+01 -.685E-04 0.674E-03 0.484E-03 0.133E+03 -.287E+03 -.750E+03 -.149E+03 0.321E+03 0.744E+03 0.161E+02 -.336E+02 0.612E+01 -.685E-04 -.674E-03 0.484E-03 -.263E+03 0.219E+02 -.655E+03 0.299E+03 -.169E+02 0.641E+03 -.361E+02 -.500E+01 0.134E+02 -.218E-02 0.143E-03 0.175E-02 -.263E+03 -.219E+02 -.655E+03 0.299E+03 0.169E+02 0.641E+03 -.361E+02 0.500E+01 0.134E+02 -.218E-02 -.143E-03 0.175E-02 0.186E+03 -.196E+03 -.720E+03 -.207E+03 0.224E+03 0.712E+03 0.210E+02 -.278E+02 0.842E+01 -.234E-03 -.909E-05 0.638E-03 0.186E+03 0.196E+03 -.720E+03 -.207E+03 -.224E+03 0.712E+03 0.210E+02 0.278E+02 0.842E+01 -.234E-03 0.909E-05 0.638E-03 0.130E+03 0.221E+03 -.659E+03 -.147E+03 -.248E+03 0.648E+03 0.168E+02 0.265E+02 0.110E+02 0.640E-03 0.973E-03 0.432E-02 0.130E+03 -.221E+03 -.659E+03 -.147E+03 0.248E+03 0.648E+03 0.168E+02 -.265E+02 0.110E+02 0.640E-03 -.973E-03 0.432E-02 -.280E+03 0.568E+02 -.750E+03 0.320E+03 -.642E+02 0.746E+03 -.401E+02 0.749E+01 0.480E+01 -.666E-03 0.763E-03 0.243E-02 -.280E+03 -.568E+02 -.750E+03 0.320E+03 0.642E+02 0.746E+03 -.401E+02 -.749E+01 0.480E+01 -.666E-03 -.763E-03 0.243E-02 0.133E+01 0.487E+02 -.125E+04 0.312E+01 -.475E+02 0.131E+04 -.446E+01 -.129E+01 -.531E+02 0.784E-03 0.705E-04 0.686E-02 0.133E+01 -.487E+02 -.125E+04 0.312E+01 0.475E+02 0.131E+04 -.446E+01 0.129E+01 -.531E+02 0.784E-03 -.705E-04 0.686E-02 0.349E+02 0.194E+02 -.125E+04 -.426E+02 -.200E+02 0.130E+04 0.770E+01 0.656E+00 -.536E+02 -.280E-03 0.167E-03 0.432E-02 0.349E+02 -.194E+02 -.125E+04 -.426E+02 0.200E+02 0.130E+04 0.770E+01 -.656E+00 -.536E+02 -.280E-03 -.167E-03 0.432E-02 -.126E+03 -.119E-11 -.587E+03 0.950E+02 -.791E-14 0.569E+03 0.314E+02 0.000E+00 0.181E+02 0.693E-04 0.596E-12 0.651E-03 0.138E+03 0.238E-11 -.259E+03 -.103E+03 0.655E-14 0.268E+03 -.355E+02 0.000E+00 -.839E+01 -.371E-03 -.140E-11 -.171E-02 -.147E+03 -.119E-11 -.570E+03 0.116E+03 0.150E-13 0.559E+03 0.304E+02 0.000E+00 0.111E+02 -.428E-03 0.659E-12 0.123E-02 -.141E+01 -.646E+02 0.901E+03 -.671E+01 0.970E+02 -.907E+03 0.813E+01 -.324E+02 0.576E+01 0.426E-05 -.156E-02 0.109E-02 -.141E+01 0.646E+02 0.901E+03 -.671E+01 -.970E+02 -.907E+03 0.813E+01 0.324E+02 0.576E+01 0.426E-05 0.156E-02 0.109E-02 0.123E+03 -.129E+03 -.567E+03 -.122E+03 0.128E+03 0.529E+03 -.109E+01 0.103E+01 0.383E+02 -.203E-03 0.692E-03 0.233E-03 0.123E+03 0.129E+03 -.567E+03 -.122E+03 -.128E+03 0.529E+03 -.109E+01 -.103E+01 0.383E+02 -.203E-03 -.692E-03 0.233E-03 0.101E+03 0.166E+03 -.545E+03 -.109E+03 -.167E+03 0.510E+03 0.802E+01 0.119E+01 0.353E+02 -.726E-03 -.384E-03 0.193E-02 0.101E+03 -.166E+03 -.545E+03 -.109E+03 0.167E+03 0.510E+03 0.802E+01 -.119E+01 0.353E+02 -.726E-03 0.384E-03 0.193E-02 0.151E+02 0.626E+01 0.862E+03 0.567E+01 0.351E+01 -.838E+03 -.207E+02 -.977E+01 -.241E+02 -.118E-02 -.135E-02 0.127E-02 0.151E+02 -.626E+01 0.862E+03 0.567E+01 -.351E+01 -.838E+03 -.207E+02 0.977E+01 -.241E+02 -.118E-02 0.135E-02 0.127E-02 0.612E+02 -.934E-12 0.274E+03 -.382E+02 0.160E-13 -.242E+03 -.230E+02 0.000E+00 -.320E+02 0.113E-02 -.128E-11 -.994E-03 -.135E+03 0.404E-12 -.948E+03 0.140E+03 0.471E-14 0.908E+03 -.499E+01 0.000E+00 0.396E+02 -.140E-02 0.736E-12 0.303E-02 0.416E+02 -.135E-12 0.873E+02 -.435E+02 0.240E-14 -.956E+02 0.185E+01 0.000E+00 0.829E+01 0.834E-05 -.340E-14 -.292E-03 0.895E+02 -.140E-12 -.927E+02 -.966E+02 0.908E-14 0.973E+02 0.708E+01 0.000E+00 -.467E+01 -.256E-03 0.541E-13 0.167E-03 0.535E+02 0.968E+01 0.149E+03 -.593E+02 -.984E+01 -.153E+03 0.577E+01 0.150E+00 0.373E+01 -.276E-03 0.151E-03 0.167E-03 0.535E+02 -.968E+01 0.149E+03 -.593E+02 0.984E+01 -.153E+03 0.577E+01 -.150E+00 0.373E+01 -.276E-03 -.151E-03 0.167E-03 -.108E+01 0.529E+02 0.311E+02 0.892E+00 -.581E+02 -.259E+02 0.170E+00 0.522E+01 -.517E+01 -.294E-03 0.297E-04 0.135E-03 -.108E+01 -.529E+02 0.311E+02 0.892E+00 0.581E+02 -.259E+02 0.170E+00 -.522E+01 -.517E+01 -.294E-03 -.297E-04 0.135E-03 -.420E+02 -.692E+01 0.732E+02 0.447E+02 0.529E+01 -.808E+02 -.273E+01 0.167E+01 0.758E+01 0.201E-03 0.272E-03 -.204E-03 -.420E+02 0.692E+01 0.732E+02 0.447E+02 -.529E+01 -.808E+02 -.273E+01 -.167E+01 0.758E+01 0.201E-03 -.272E-03 -.204E-03 0.202E+02 -.446E+02 -.189E+02 -.273E+02 0.479E+02 0.184E+02 0.706E+01 -.339E+01 0.495E+00 0.350E-04 0.103E-03 -.222E-03 0.202E+02 0.446E+02 -.189E+02 -.273E+02 -.479E+02 0.184E+02 0.706E+01 0.339E+01 0.495E+00 0.350E-04 -.103E-03 -.222E-03 -.629E+02 0.267E+02 -.689E+02 0.707E+02 -.257E+02 0.708E+02 -.773E+01 -.106E+01 -.197E+01 -.110E-03 -.188E-04 0.139E-04 -.629E+02 -.267E+02 -.689E+02 0.707E+02 0.257E+02 0.708E+02 -.773E+01 0.106E+01 -.197E+01 -.110E-03 0.188E-04 0.139E-04 -.554E+01 0.510E+02 0.530E+02 0.498E+01 -.548E+02 -.603E+02 0.596E+00 0.376E+01 0.732E+01 -.238E-03 -.667E-04 -.329E-03 -.554E+01 -.510E+02 0.530E+02 0.498E+01 0.548E+02 -.603E+02 0.596E+00 -.376E+01 0.732E+01 -.238E-03 0.667E-04 -.329E-03 0.853E+01 0.886E+02 0.976E+02 -.859E+01 -.965E+02 -.989E+02 0.737E-01 0.786E+01 0.133E+01 -.462E-04 -.968E-04 -.889E-04 0.853E+01 -.886E+02 0.976E+02 -.859E+01 0.965E+02 -.989E+02 0.737E-01 -.786E+01 0.133E+01 -.462E-04 0.968E-04 -.889E-04 -.151E+02 0.270E+01 0.141E+02 0.186E+02 -.150E+01 -.808E+01 -.348E+01 -.123E+01 -.595E+01 0.244E-04 0.481E-04 -.453E-03 -.151E+02 -.270E+01 0.141E+02 0.186E+02 0.150E+01 -.808E+01 -.348E+01 0.123E+01 -.595E+01 0.244E-04 -.481E-04 -.453E-03 -.359E+02 0.460E-12 -.218E+03 0.368E+02 0.447E-14 0.226E+03 -.875E+00 0.000E+00 -.849E+01 -.109E-03 0.497E-13 0.684E-03 -.932E+02 -.363E-12 -.539E+02 0.101E+03 -.186E-14 0.504E+02 -.773E+01 0.000E+00 0.361E+01 0.438E-04 0.875E-13 0.702E-04 0.439E+02 -.150E-12 0.528E+02 -.467E+02 -.658E-14 -.604E+02 0.276E+01 0.000E+00 0.762E+01 0.322E-04 -.162E-12 -.392E-03 -.390E+02 0.194E-12 -.180E+03 0.399E+02 0.302E-14 0.187E+03 -.829E+00 0.000E+00 -.697E+01 -.342E-04 0.103E-12 0.518E-03 0.932E+02 -.212E-12 -.116E+03 -.999E+02 -.511E-14 0.121E+03 0.665E+01 0.000E+00 -.524E+01 0.229E-04 -.161E-12 -.176E-03 -.106E+03 0.244E-12 -.555E+02 0.114E+03 0.153E-14 0.519E+02 -.772E+01 0.000E+00 0.354E+01 0.116E-03 0.148E-12 -.917E-05 -.505E+02 0.220E+02 0.965E+02 0.556E+02 -.244E+02 -.928E+02 -.507E+01 0.235E+01 -.381E+01 0.172E-03 -.272E-03 0.194E-03 -.505E+02 -.220E+02 0.965E+02 0.556E+02 0.244E+02 -.928E+02 -.507E+01 -.235E+01 -.381E+01 0.172E-03 0.272E-03 0.194E-03 0.200E+02 0.491E+02 0.193E+03 -.221E+02 -.553E+02 -.197E+03 0.210E+01 0.611E+01 0.398E+01 -.775E-04 -.215E-03 0.125E-03 0.200E+02 -.491E+02 0.193E+03 -.221E+02 0.553E+02 -.197E+03 0.210E+01 -.611E+01 0.398E+01 -.775E-04 0.215E-03 0.125E-03 0.629E+02 -.192E+02 -.164E+03 -.696E+02 0.174E+02 0.168E+03 0.671E+01 0.188E+01 -.430E+01 0.166E-03 0.126E-03 0.236E-03 0.629E+02 0.192E+02 -.164E+03 -.696E+02 -.174E+02 0.168E+03 0.671E+01 -.188E+01 -.430E+01 0.166E-03 -.126E-03 0.236E-03 -.920E+01 -.465E+02 -.163E+03 0.149E+02 0.500E+02 0.167E+03 -.571E+01 -.342E+01 -.393E+01 -.165E-03 0.628E-04 0.940E-04 -.920E+01 0.465E+02 -.163E+03 0.149E+02 -.500E+02 0.167E+03 -.571E+01 0.342E+01 -.393E+01 -.165E-03 -.628E-04 0.940E-04 0.433E+02 0.151E+02 -.191E+03 -.478E+02 -.125E+02 0.198E+03 0.443E+01 -.268E+01 -.635E+01 -.814E-04 -.751E-04 0.505E-03 0.433E+02 -.151E+02 -.191E+03 -.478E+02 0.125E+02 0.198E+03 0.443E+01 0.268E+01 -.635E+01 -.814E-04 0.751E-04 0.505E-03 -.116E+02 0.499E+02 -.132E+03 0.171E+02 -.530E+02 0.135E+03 -.559E+01 0.316E+01 -.209E+01 0.189E-04 -.515E-04 0.573E-03 -.116E+02 -.499E+02 -.132E+03 0.171E+02 0.530E+02 0.135E+03 -.559E+01 -.316E+01 -.209E+01 0.189E-04 0.515E-04 0.573E-03 0.175E+02 0.696E+02 0.167E+03 -.188E+02 -.771E+02 -.169E+03 0.125E+01 0.756E+01 0.170E+01 -.141E-03 -.724E-04 0.233E-03 0.175E+02 -.696E+02 0.167E+03 -.188E+02 0.771E+02 -.169E+03 0.125E+01 -.756E+01 0.170E+01 -.141E-03 0.724E-04 0.233E-03 0.455E+02 -.367E+02 0.198E+03 -.499E+02 0.416E+02 -.202E+03 0.438E+01 -.488E+01 0.436E+01 -.900E-04 -.262E-03 0.180E-03 0.455E+02 0.367E+02 0.198E+03 -.499E+02 -.416E+02 -.202E+03 0.438E+01 0.488E+01 0.436E+01 -.900E-04 0.262E-03 0.180E-03 -.169E+02 -.389E-13 0.146E+03 0.197E+02 -.110E-15 -.153E+03 -.276E+01 0.000E+00 0.678E+01 0.800E-04 -.108E-12 0.101E-03 0.652E+02 -.212E-12 -.205E+03 -.728E+02 -.587E-14 0.209E+03 0.760E+01 0.000E+00 -.379E+01 0.143E-03 0.134E-12 0.405E-03 0.848E+02 0.612E-12 0.519E+02 -.931E+02 0.720E-15 -.525E+02 0.822E+01 0.000E+00 0.557E+00 0.410E-03 -.824E-13 -.204E-03 -.800E+02 -.363E-12 -.211E+03 0.862E+02 -.826E-15 0.217E+03 -.626E+01 0.000E+00 -.577E+01 0.221E-03 0.155E-12 0.317E-03 ----------------------------------------------------------------------------------------------- 0.659E+02 -.289E-11 0.129E+03 -.497E-12 0.527E-12 -.432E-11 -.659E+02 0.000E+00 -.129E+03 -.584E-02 -.439E-14 0.483E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.95649 8.02780 1.53323 -0.002171 0.000000 0.000636 4.45856 8.02780 4.06936 0.001503 0.000000 0.006050 5.58721 13.20135 4.57114 -0.001895 0.003844 -0.001450 5.58721 2.85425 4.57114 -0.001895 -0.003844 -0.001450 0.02019 0.00000 4.20375 -0.000386 0.000000 0.000023 3.41121 0.00000 1.34644 -0.003108 0.000000 0.000762 2.87405 4.94957 2.17746 -0.003714 -0.000896 0.002816 2.87405 11.10603 2.17746 -0.003714 0.000896 0.002816 8.87564 12.17452 3.26209 0.004252 -0.010364 -0.008172 8.87564 3.88108 3.26209 0.004252 0.010364 -0.008172 1.39935 12.19703 7.98098 0.000449 0.000876 -0.001913 1.39935 3.85857 7.98098 0.000449 -0.000876 -0.001913 8.39130 0.00000 8.23063 0.003594 0.000000 -0.003982 3.45901 8.02780 7.97021 -0.002943 0.000000 -0.004132 6.17130 11.79177 8.21085 0.001156 -0.006116 -0.003274 6.17130 4.26383 8.21085 0.001156 0.006116 -0.003274 8.53461 13.35055 6.15837 -0.001104 -0.002349 0.008360 8.53461 2.70505 6.15837 -0.001104 0.002349 0.008360 3.78916 10.75271 5.93764 0.004218 -0.005669 0.009277 3.78916 5.30289 5.93764 0.004218 0.005669 0.009277 8.52297 13.28431 9.90494 0.005977 -0.006999 -0.005793 8.52297 2.77129 9.90494 0.005977 0.006999 -0.005793 3.57056 10.76139 9.81436 0.015732 0.014697 -0.041014 3.57056 5.29421 9.81436 0.015732 -0.014697 -0.041014 1.38036 8.02780 2.76816 0.001068 0.000000 0.004515 7.55701 8.02780 4.89613 0.003456 0.000000 -0.001982 2.76381 14.11913 3.69383 -0.002571 -0.001816 -0.001294 2.76381 1.93647 3.69383 -0.002571 0.001816 -0.001294 6.44715 0.00000 2.00693 0.003681 0.000000 -0.002603 0.40650 0.00000 1.02583 -0.002608 0.000000 -0.006062 5.69149 5.71286 1.17281 0.001339 0.004063 -0.004065 5.69149 10.34274 1.17281 0.001339 -0.004063 -0.004065 4.76683 11.64481 6.59758 0.003600 -0.002544 -0.000246 4.76683 4.41079 6.59758 0.003600 0.002544 -0.000246 9.50270 12.28263 6.44711 0.016422 -0.011966 -0.001205 9.50270 3.77297 6.44711 0.016422 0.011966 -0.001205 7.19585 13.04421 6.66390 -0.011890 0.003657 -0.001397 7.19585 3.01139 6.66390 -0.011890 -0.003657 -0.001397 9.02971 14.68042 6.61202 0.001076 0.005717 -0.010503 9.02971 1.37518 6.61202 0.001076 -0.005717 -0.010503 3.94599 9.35393 6.39199 0.001441 -0.005303 -0.002249 3.94599 6.70167 6.39199 0.001441 0.005303 -0.002249 2.38790 11.24145 6.19098 -0.017488 0.006752 0.005542 2.38790 4.81415 6.19098 -0.017488 -0.006752 0.005542 8.42332 13.47577 4.63079 -0.003230 0.014925 0.012141 8.42332 2.57983 4.63079 -0.003230 -0.014925 0.012141 4.03755 10.78433 4.45868 0.007748 -0.001886 -0.010418 4.03755 5.27127 4.45868 0.007748 0.001886 -0.010418 1.47583 8.02780 7.12969 -0.002087 0.000000 -0.001786 7.81007 10.48508 3.18768 -0.010607 -0.018340 -0.006822 7.81007 5.57052 3.18768 -0.010607 0.018340 -0.006822 2.08897 14.03461 7.10971 -0.000288 0.004782 -0.002781 2.08897 2.02099 7.10971 -0.000288 -0.004782 -0.002781 7.32745 10.12264 7.51274 0.018783 -0.009880 -0.014386 7.32745 5.93296 7.51274 0.018783 0.009880 -0.014386 0.80767 10.99469 4.00945 0.008178 -0.004887 0.010454 0.80767 5.06091 4.00945 0.008178 0.004887 0.010454 2.98233 11.99416 9.15599 0.007275 -0.014134 0.013212 2.98233 4.06144 9.15599 0.007275 0.014134 0.013212 7.74959 12.06889 9.43688 0.004559 0.010925 0.008923 7.74959 3.98671 9.43688 0.004559 -0.010925 0.008923 0.24546 13.24575 9.21207 -0.006860 -0.000897 0.007911 0.24546 2.80985 9.21207 -0.006860 0.000897 0.007911 7.77309 14.50756 9.37923 -0.001078 -0.001519 0.003088 7.77309 1.54804 9.37923 -0.001078 0.001519 0.003088 2.85565 9.56857 9.14760 0.001453 -0.008007 -0.001967 2.85565 6.48703 9.14760 0.001453 0.008007 -0.001967 5.00788 10.70563 9.42532 -0.012127 0.001471 0.004537 5.00788 5.34997 9.42532 -0.012127 -0.001471 0.004537 8.64222 13.32995 11.33941 -0.001996 0.001458 -0.010337 8.64222 2.72565 11.33941 -0.001996 -0.001458 -0.010337 3.36340 10.74339 11.23515 -0.003576 -0.004088 0.025682 3.36340 5.31221 11.23515 -0.003576 0.004088 0.025682 5.35815 8.02780 8.67803 0.014228 0.000000 -0.007146 6.51203 0.00000 7.33171 0.001096 0.000000 0.001930 0.74156 0.00000 8.82154 0.004255 0.000000 0.022582 0.58531 2.95828 2.00675 0.000245 -0.003561 0.001262 0.58531 13.09732 2.00675 0.000245 0.003561 0.001262 5.28570 13.62249 8.71304 0.001574 -0.005590 -0.005563 5.28570 2.43311 8.71304 0.001574 0.005590 -0.005563 0.43105 10.39413 8.63598 -0.002378 0.002843 0.007687 0.43105 5.66147 8.63598 -0.002378 -0.002843 0.007687 7.28137 3.11977 2.07473 -0.010342 -0.007933 -0.012552 7.28137 12.93583 2.07473 -0.010342 0.007933 -0.012552 5.33197 0.00000 4.82189 -0.004395 0.000000 0.003062 0.90827 0.00000 11.40783 -0.017101 0.000000 -0.010205 1.24086 8.02780 6.18964 -0.005721 0.000000 0.009168 0.64982 8.02780 7.64196 0.002780 0.000000 -0.001798 6.95913 10.44589 2.64357 0.015708 0.004656 0.013015 6.95913 5.60971 2.64357 0.015708 -0.004656 0.013015 7.77095 9.76666 3.88115 0.002584 0.008338 -0.008225 7.77095 6.28894 3.88115 0.002584 -0.008338 -0.008225 2.38879 13.84506 6.19854 0.000028 -0.002992 0.001775 2.38879 2.21054 6.19854 0.000028 0.002992 0.001775 1.19922 14.45711 7.01153 0.003672 -0.002921 0.002280 1.19922 1.59849 7.01153 0.003672 0.002921 0.002280 8.28234 10.24166 7.72792 -0.011155 0.004449 -0.001702 8.28234 5.81394 7.72792 -0.011155 -0.004449 -0.001702 7.27994 9.68317 6.64282 0.007868 0.013514 0.018487 7.27994 6.37243 6.64282 0.007868 -0.013514 0.018487 0.80463 10.02159 3.85478 0.000482 0.013080 0.004010 0.80463 6.03401 3.85478 0.000482 -0.013080 0.004010 1.32131 11.14986 4.87024 -0.008247 -0.002879 -0.011493 1.32131 4.90574 4.87024 -0.008247 0.002879 -0.011493 5.47890 8.02780 9.64168 0.000681 0.000000 -0.001258 6.24245 8.02780 8.28169 -0.010278 0.000000 -0.004731 6.16232 0.00000 6.41574 -0.004421 0.000000 0.002906 0.87715 0.00000 9.82175 0.000995 0.000000 -0.013931 5.73754 0.00000 7.91832 -0.000343 0.000000 -0.004226 1.62372 0.00000 8.42225 -0.002788 0.000000 0.003023 1.34339 2.59902 2.57688 -0.003815 0.001878 -0.004863 1.34339 13.45658 2.57688 -0.003815 -0.001878 -0.004863 0.31283 2.14653 1.49527 0.000538 0.001616 0.000108 0.31283 13.90907 1.49527 0.000538 -0.001616 0.000108 4.49936 13.40710 9.25899 -0.009691 -0.004995 0.003025 4.49936 2.64850 9.25899 -0.009691 0.004995 0.003025 6.00170 14.05764 9.24639 0.003087 0.001307 0.001732 6.00170 1.99796 9.24639 0.003087 -0.001307 0.001732 9.52016 10.70747 9.41269 0.002699 -0.000956 -0.005571 9.52016 5.34813 9.41269 0.002699 0.000956 -0.005571 1.27218 9.92812 8.97080 -0.002106 0.000632 -0.001868 1.27218 6.12748 8.97080 -0.002106 -0.000632 -0.001868 7.10839 2.17289 1.84390 -0.001499 0.007514 0.006404 7.10839 13.88271 1.84390 -0.001499 -0.007514 0.006404 6.72271 3.71435 1.51701 0.005810 -0.005486 0.009699 6.72271 12.34125 1.51701 0.005810 0.005486 0.009699 5.68439 0.00000 3.88646 0.000349 0.000000 0.003932 0.05165 0.00000 11.86674 -0.012958 0.000000 -0.005432 4.35823 0.00000 4.73432 -0.002162 0.000000 0.003672 1.60407 0.00000 12.08087 -0.004812 0.000000 0.006407 ----------------------------------------------------------------------------------- total drift: -0.017364 -0.000000 0.016015 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4813323210 eV energy without entropy= -680.4813323210 energy(sigma->0) = -680.48133232 d Force = 0.8261795E-04[-0.410E-04, 0.206E-03] d Energy = 0.9182659E-04-0.921E-05 d Force = 0.3112730E+00[ 0.312E+00, 0.311E+00] d Ewald = 0.3112725E+00 0.490E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.6930606E-04 (-0.3968282E-02) number of electron 559.9999997 magnetization augmentation part 34.9618920 magnetization free energy = -0.670954014710E+03 energy without entropy= -0.670954014710E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.7693074E-04 (-0.9651137E-04) number of electron 559.9999997 magnetization augmentation part 34.9620158 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0382 1.0382 free energy = -0.670954091641E+03 energy without entropy= -0.670954091641E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.8673305E-05 (-0.2866863E-05) number of electron 559.9999997 magnetization augmentation part 34.9620158 magnetization free energy = -0.670954082968E+03 energy without entropy= -0.670954082968E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1035 2 -39.8122 3 -39.5762 4 -39.5762 5 -39.9205 6 -40.5806 7 -40.4909 8 -40.4909 9 -44.2013 10 -44.2013 11 -42.4053 12 -42.4053 13 -42.3413 14 -42.3804 15 -42.3186 16 -42.3186 17 -99.0780 18 -99.0780 19 -98.7272 20 -98.7272 21 -97.1058 22 -97.1058 23 -97.2270 24 -97.2270 25 -98.1594 26 -98.3634 27 -98.1823 28 -98.1823 29 -98.0953 30 -97.5058 31 -98.1303 32 -98.1303 33 -78.2734 34 -78.2734 35 -78.5275 36 -78.5275 37 -78.5196 38 -78.5196 39 -78.6904 40 -78.6904 41 -78.2752 42 -78.2752 43 -78.4055 44 -78.4055 45 -78.9778 46 -78.9778 47 -78.2545 48 -78.2545 49 -79.3960 50 -80.2890 51 -80.2890 52 -78.9198 53 -78.9198 54 -79.0007 55 -79.0007 56 -79.9799 57 -79.9799 58 -77.0362 59 -77.0362 60 -76.8797 61 -76.8797 62 -76.8322 63 -76.8322 64 -76.9903 65 -76.9903 66 -77.2139 67 -77.2139 68 -76.9423 69 -76.9423 70 -76.1879 71 -76.1879 72 -76.2968 73 -76.2968 74 -78.5360 75 -78.6469 76 -77.9800 77 -80.2083 78 -80.2083 79 -78.1382 80 -78.1382 81 -78.5407 82 -78.5407 83 -80.3651 84 -80.3651 85 -79.5701 86 -77.9151 87 -43.4528 88 -43.2287 89 -43.2992 90 -43.2992 91 -43.5169 92 -43.5169 93 -42.7801 94 -42.7801 95 -42.4264 96 -42.4264 97 -42.3916 98 -42.3916 99 -42.8880 100 -42.8880 101 -43.6309 102 -43.6309 103 -42.6308 104 -42.6308 105 -42.3542 106 -42.4915 107 -42.3577 108 -40.8509 109 -42.5858 110 -42.2734 111 -43.2161 112 -43.2161 113 -43.3997 114 -43.3997 115 -41.7175 116 -41.7175 117 -41.4464 118 -41.4464 119 -42.1696 120 -42.1696 121 -41.3479 122 -41.3479 123 -43.6901 124 -43.6901 125 -43.7838 126 -43.7838 127 -42.9002 128 -41.7068 129 -43.4451 130 -41.9901 E-fermi : -2.6577 XC(G=0): -3.8726 alpha+bet : -3.0568 Fermi energy: -2.6577344940 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8037 2.00000 2 -33.2956 2.00000 3 -33.2131 2.00000 4 -33.2131 2.00000 5 -32.6363 2.00000 6 -32.5388 2.00000 7 -32.3190 2.00000 8 -32.3186 2.00000 9 -27.5119 2.00000 10 -27.5048 2.00000 11 -27.0980 2.00000 12 -27.0899 2.00000 13 -25.5846 2.00000 14 -25.5783 2.00000 15 -25.4501 2.00000 16 -25.4445 2.00000 17 -24.9943 2.00000 18 -24.9925 2.00000 19 -24.7814 2.00000 20 -24.7784 2.00000 21 -24.7524 2.00000 22 -24.7505 2.00000 23 -24.4949 2.00000 24 -24.4931 2.00000 25 -24.2443 2.00000 26 -24.1123 2.00000 27 -23.7435 2.00000 28 -23.7131 2.00000 29 -23.6782 2.00000 30 -23.6623 2.00000 31 -23.4034 2.00000 32 -23.3518 2.00000 33 -23.3392 2.00000 34 -23.3101 2.00000 35 -23.3067 2.00000 36 -23.2609 2.00000 37 -23.2020 2.00000 38 -23.1860 2.00000 39 -23.1001 2.00000 40 -23.0930 2.00000 41 -23.0193 2.00000 42 -22.9603 2.00000 43 -22.8974 2.00000 44 -22.8796 2.00000 45 -22.8335 2.00000 46 -22.7629 2.00000 47 -22.7595 2.00000 48 -22.7438 2.00000 49 -22.7382 2.00000 50 -22.3889 2.00000 51 -21.5106 2.00000 52 -21.5002 2.00000 53 -21.4227 2.00000 54 -21.4191 2.00000 55 -21.3800 2.00000 56 -21.3582 2.00000 57 -21.3271 2.00000 58 -21.3121 2.00000 59 -21.2669 2.00000 60 -21.2554 2.00000 61 -21.2392 2.00000 62 -21.2249 2.00000 63 -17.9929 2.00000 64 -17.8838 2.00000 65 -17.8151 2.00000 66 -17.7824 2.00000 67 -17.7674 2.00000 68 -17.6685 2.00000 69 -17.6513 2.00000 70 -17.3208 2.00000 71 -17.2442 2.00000 72 -17.1734 2.00000 73 -17.1495 2.00000 74 -16.8230 2.00000 75 -16.7772 2.00000 76 -16.7564 2.00000 77 -16.7305 2.00000 78 -16.7151 2.00000 79 -16.7062 2.00000 80 -16.6428 2.00000 81 -16.6412 2.00000 82 -16.5362 2.00000 83 -16.1628 2.00000 84 -16.1522 2.00000 85 -16.0721 2.00000 86 -16.0639 2.00000 87 -16.0387 2.00000 88 -16.0202 2.00000 89 -15.8808 2.00000 90 -15.8637 2.00000 91 -15.8422 2.00000 92 -15.8342 2.00000 93 -15.8235 2.00000 94 -15.8182 2.00000 95 -13.4754 2.00000 96 -13.3194 2.00000 97 -13.1940 2.00000 98 -13.1136 2.00000 99 -12.9933 2.00000 100 -12.8171 2.00000 101 -12.6400 2.00000 102 -12.5437 2.00000 103 -12.4036 2.00000 104 -12.3543 2.00000 105 -12.2303 2.00000 106 -12.2150 2.00000 107 -12.1915 2.00000 108 -12.0314 2.00000 109 -11.8389 2.00000 110 -11.8330 2.00000 111 -11.7390 2.00000 112 -11.6731 2.00000 113 -11.6639 2.00000 114 -11.6008 2.00000 115 -11.5391 2.00000 116 -11.3440 2.00000 117 -11.3182 2.00000 118 -11.1636 2.00000 119 -11.0920 2.00000 120 -11.0228 2.00000 121 -10.9629 2.00000 122 -10.9516 2.00000 123 -10.8897 2.00000 124 -10.8448 2.00000 125 -10.7583 2.00000 126 -10.7492 2.00000 127 -10.6991 2.00000 128 -10.6571 2.00000 129 -10.5861 2.00000 130 -10.5802 2.00000 131 -10.4936 2.00000 132 -10.4064 2.00000 133 -10.3874 2.00000 134 -10.2030 2.00000 135 -10.1597 2.00000 136 -10.0943 2.00000 137 -10.0789 2.00000 138 -10.0427 2.00000 139 -9.9512 2.00000 140 -9.9220 2.00000 141 -9.6910 2.00000 142 -9.6535 2.00000 143 -9.5470 2.00000 144 -9.4150 2.00000 145 -9.3699 2.00000 146 -9.3696 2.00000 147 -9.3416 2.00000 148 -9.2762 2.00000 149 -9.2484 2.00000 150 -8.9856 2.00000 151 -8.9696 2.00000 152 -8.9090 2.00000 153 -8.8939 2.00000 154 -8.7017 2.00000 155 -8.3999 2.00000 156 -8.3627 2.00000 157 -8.3422 2.00000 158 -8.3167 2.00000 159 -8.2174 2.00000 160 -8.1644 2.00000 161 -8.0533 2.00000 162 -8.0072 2.00000 163 -7.9643 2.00000 164 -7.9024 2.00000 165 -7.8953 2.00000 166 -7.8356 2.00000 167 -7.8024 2.00000 168 -7.7692 2.00000 169 -7.7387 2.00000 170 -7.6646 2.00000 171 -7.6614 2.00000 172 -7.5770 2.00000 173 -7.5038 2.00000 174 -7.4504 2.00000 175 -7.4422 2.00000 176 -7.3305 2.00000 177 -7.3254 2.00000 178 -7.2834 2.00000 179 -7.2821 2.00000 180 -7.2393 2.00000 181 -7.2241 2.00000 182 -7.1945 2.00000 183 -7.1744 2.00000 184 -7.1039 2.00000 185 -7.0637 2.00000 186 -7.0621 2.00000 187 -7.0002 2.00000 188 -6.9804 2.00000 189 -6.9273 2.00000 190 -6.9037 2.00000 191 -6.8973 2.00000 192 -6.8322 2.00000 193 -6.7555 2.00000 194 -6.7014 2.00000 195 -6.6951 2.00000 196 -6.6418 2.00000 197 -6.6067 2.00000 198 -6.5328 2.00000 199 -6.4507 2.00000 200 -6.4366 2.00000 201 -6.4135 2.00000 202 -6.3358 2.00000 203 -6.2397 2.00000 204 -6.2175 2.00000 205 -6.1935 2.00000 206 -6.1236 2.00000 207 -6.1108 2.00000 208 -6.0827 2.00000 209 -6.0768 2.00000 210 -6.0599 2.00000 211 -6.0472 2.00000 212 -6.0257 2.00000 213 -6.0118 2.00000 214 -6.0058 2.00000 215 -6.0044 2.00000 216 -5.9761 2.00000 217 -5.9495 2.00000 218 -5.9308 2.00000 219 -5.9083 2.00000 220 -5.8817 2.00000 221 -5.8762 2.00000 222 -5.8748 2.00000 223 -5.8167 2.00000 224 -5.8100 2.00000 225 -5.7799 2.00000 226 -5.7747 2.00000 227 -5.7595 2.00000 228 -5.7274 2.00000 229 -5.6958 2.00000 230 -5.6833 2.00000 231 -5.6549 2.00000 232 -5.6375 2.00000 233 -5.6223 2.00000 234 -5.5401 2.00000 235 -5.5207 2.00000 236 -5.4656 2.00000 237 -5.4148 2.00000 238 -5.3162 2.00000 239 -5.2898 2.00000 240 -5.2584 2.00000 241 -5.2166 2.00000 242 -5.1884 2.00000 243 -5.1591 2.00000 244 -5.1497 2.00000 245 -5.1359 2.00000 246 -5.1021 2.00000 247 -5.0913 2.00000 248 -5.0825 2.00000 249 -5.0623 2.00000 250 -5.0418 2.00000 251 -5.0171 2.00000 252 -5.0139 2.00000 253 -5.0001 2.00000 254 -4.9891 2.00000 255 -4.9626 2.00000 256 -4.9260 2.00000 257 -4.8744 2.00000 258 -4.8248 2.00000 259 -4.8082 2.00000 260 -4.7850 2.00000 261 -4.7844 2.00000 262 -4.7399 2.00000 263 -4.7266 2.00000 264 -4.7024 2.00000 265 -4.6782 2.00000 266 -4.5748 2.00000 267 -4.4590 2.00000 268 -4.3206 2.00000 269 -3.9126 2.00000 270 -3.7408 2.00000 271 -3.6050 2.00000 272 -3.4662 2.00000 273 -3.1569 2.00000 274 -3.1021 2.00000 275 -3.0978 2.00000 276 -3.0708 2.00000 277 -3.0272 2.00000 278 -2.9458 2.00000 279 -2.9210 2.00000 280 -2.9014 2.00000 281 -0.5601 0.00000 282 0.2214 0.00000 283 0.2594 0.00000 284 0.6990 0.00000 285 1.1251 0.00000 286 1.1825 0.00000 287 1.2008 0.00000 288 1.3659 0.00000 289 1.4630 0.00000 290 1.5538 0.00000 291 1.7332 0.00000 292 1.7643 0.00000 293 1.8144 0.00000 294 1.8569 0.00000 295 1.9831 0.00000 296 2.0496 0.00000 297 2.0934 0.00000 298 2.1824 0.00000 299 2.2404 0.00000 300 2.2601 0.00000 301 2.3560 0.00000 302 2.3862 0.00000 303 2.4399 0.00000 304 2.4808 0.00000 305 2.5849 0.00000 306 2.6401 0.00000 307 2.7012 0.00000 308 2.7817 0.00000 309 2.7946 0.00000 310 2.8047 0.00000 311 2.8566 0.00000 312 2.8786 0.00000 313 2.9107 0.00000 314 2.9654 0.00000 315 3.0584 0.00000 316 3.0619 0.00000 317 3.1416 0.00000 318 3.1731 0.00000 319 3.1901 0.00000 320 3.2000 0.00000 321 3.2914 0.00000 322 3.2942 0.00000 323 3.3427 0.00000 324 3.3856 0.00000 325 3.4250 0.00000 326 3.4279 0.00000 327 3.5077 0.00000 328 3.5144 0.00000 329 3.5521 0.00000 330 3.5572 0.00000 331 3.6167 0.00000 332 3.6735 0.00000 333 3.6757 0.00000 334 3.7280 0.00000 335 3.7310 0.00000 336 3.7667 0.00000 337 3.7957 0.00000 338 3.8370 0.00000 339 3.8825 0.00000 340 3.8927 0.00000 341 3.9435 0.00000 342 3.9463 0.00000 343 3.9878 0.00000 344 4.0189 0.00000 345 4.0295 0.00000 346 4.0490 0.00000 347 4.0584 0.00000 348 4.0922 0.00000 349 4.1272 0.00000 350 4.1426 0.00000 351 4.1781 0.00000 352 4.1831 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8037 2.00000 2 -33.2956 2.00000 3 -33.2131 2.00000 4 -33.2131 2.00000 5 -32.6363 2.00000 6 -32.5388 2.00000 7 -32.3190 2.00000 8 -32.3186 2.00000 9 -27.5118 2.00000 10 -27.5048 2.00000 11 -27.0982 2.00000 12 -27.0900 2.00000 13 -25.5840 2.00000 14 -25.5777 2.00000 15 -25.4508 2.00000 16 -25.4451 2.00000 17 -24.9944 2.00000 18 -24.9925 2.00000 19 -24.7815 2.00000 20 -24.7784 2.00000 21 -24.7525 2.00000 22 -24.7506 2.00000 23 -24.4945 2.00000 24 -24.4928 2.00000 25 -24.2443 2.00000 26 -24.1124 2.00000 27 -23.7430 2.00000 28 -23.7126 2.00000 29 -23.6806 2.00000 30 -23.6641 2.00000 31 -23.4028 2.00000 32 -23.3508 2.00000 33 -23.3368 2.00000 34 -23.3108 2.00000 35 -23.3057 2.00000 36 -23.2605 2.00000 37 -23.2021 2.00000 38 -23.1862 2.00000 39 -23.0977 2.00000 40 -23.0917 2.00000 41 -23.0193 2.00000 42 -22.9615 2.00000 43 -22.8998 2.00000 44 -22.8812 2.00000 45 -22.8334 2.00000 46 -22.7624 2.00000 47 -22.7588 2.00000 48 -22.7447 2.00000 49 -22.7390 2.00000 50 -22.3889 2.00000 51 -21.5080 2.00000 52 -21.4978 2.00000 53 -21.4140 2.00000 54 -21.4128 2.00000 55 -21.3801 2.00000 56 -21.3553 2.00000 57 -21.3367 2.00000 58 -21.3216 2.00000 59 -21.2684 2.00000 60 -21.2574 2.00000 61 -21.2393 2.00000 62 -21.2250 2.00000 63 -17.9961 2.00000 64 -17.8838 2.00000 65 -17.8154 2.00000 66 -17.7764 2.00000 67 -17.7677 2.00000 68 -17.6791 2.00000 69 -17.6570 2.00000 70 -17.3204 2.00000 71 -17.2438 2.00000 72 -17.1484 2.00000 73 -17.1418 2.00000 74 -16.8230 2.00000 75 -16.7769 2.00000 76 -16.7563 2.00000 77 -16.7298 2.00000 78 -16.7153 2.00000 79 -16.7079 2.00000 80 -16.6417 2.00000 81 -16.6406 2.00000 82 -16.5566 2.00000 83 -16.1619 2.00000 84 -16.1528 2.00000 85 -16.0723 2.00000 86 -16.0654 2.00000 87 -16.0393 2.00000 88 -16.0201 2.00000 89 -15.8801 2.00000 90 -15.8641 2.00000 91 -15.8421 2.00000 92 -15.8323 2.00000 93 -15.8243 2.00000 94 -15.8183 2.00000 95 -13.4267 2.00000 96 -13.2692 2.00000 97 -13.1850 2.00000 98 -13.1180 2.00000 99 -13.0531 2.00000 100 -12.8992 2.00000 101 -12.6363 2.00000 102 -12.5432 2.00000 103 -12.4003 2.00000 104 -12.3519 2.00000 105 -12.2322 2.00000 106 -12.2148 2.00000 107 -12.1921 2.00000 108 -12.0291 2.00000 109 -11.8710 2.00000 110 -11.8608 2.00000 111 -11.7562 2.00000 112 -11.6599 2.00000 113 -11.6280 2.00000 114 -11.5290 2.00000 115 -11.5232 2.00000 116 -11.3343 2.00000 117 -11.3242 2.00000 118 -11.1915 2.00000 119 -11.1028 2.00000 120 -11.0630 2.00000 121 -10.9325 2.00000 122 -10.9036 2.00000 123 -10.8988 2.00000 124 -10.8474 2.00000 125 -10.7938 2.00000 126 -10.7931 2.00000 127 -10.7393 2.00000 128 -10.6542 2.00000 129 -10.5736 2.00000 130 -10.5658 2.00000 131 -10.4404 2.00000 132 -10.4089 2.00000 133 -10.3718 2.00000 134 -10.1669 2.00000 135 -10.1545 2.00000 136 -10.0903 2.00000 137 -10.0844 2.00000 138 -10.0453 2.00000 139 -9.9639 2.00000 140 -9.9175 2.00000 141 -9.7103 2.00000 142 -9.6763 2.00000 143 -9.5567 2.00000 144 -9.4170 2.00000 145 -9.4082 2.00000 146 -9.3465 2.00000 147 -9.3206 2.00000 148 -9.2745 2.00000 149 -9.1358 2.00000 150 -9.0373 2.00000 151 -8.9800 2.00000 152 -8.9466 2.00000 153 -8.8878 2.00000 154 -8.6775 2.00000 155 -8.4469 2.00000 156 -8.4026 2.00000 157 -8.3705 2.00000 158 -8.2994 2.00000 159 -8.2115 2.00000 160 -8.1613 2.00000 161 -7.9909 2.00000 162 -7.9869 2.00000 163 -7.9613 2.00000 164 -7.9571 2.00000 165 -7.9174 2.00000 166 -7.8370 2.00000 167 -7.7681 2.00000 168 -7.7613 2.00000 169 -7.7289 2.00000 170 -7.6430 2.00000 171 -7.6371 2.00000 172 -7.5645 2.00000 173 -7.4941 2.00000 174 -7.4830 2.00000 175 -7.4709 2.00000 176 -7.4076 2.00000 177 -7.3897 2.00000 178 -7.2815 2.00000 179 -7.2311 2.00000 180 -7.2118 2.00000 181 -7.1709 2.00000 182 -7.1533 2.00000 183 -7.1189 2.00000 184 -7.0792 2.00000 185 -7.0546 2.00000 186 -7.0443 2.00000 187 -7.0220 2.00000 188 -6.9371 2.00000 189 -6.9351 2.00000 190 -6.8871 2.00000 191 -6.8848 2.00000 192 -6.8161 2.00000 193 -6.8151 2.00000 194 -6.7155 2.00000 195 -6.7139 2.00000 196 -6.6883 2.00000 197 -6.6605 2.00000 198 -6.5302 2.00000 199 -6.4458 2.00000 200 -6.4075 2.00000 201 -6.3534 2.00000 202 -6.3057 2.00000 203 -6.2751 2.00000 204 -6.2174 2.00000 205 -6.1866 2.00000 206 -6.1459 2.00000 207 -6.1059 2.00000 208 -6.0806 2.00000 209 -6.0509 2.00000 210 -6.0455 2.00000 211 -6.0282 2.00000 212 -6.0216 2.00000 213 -6.0157 2.00000 214 -6.0017 2.00000 215 -5.9877 2.00000 216 -5.9864 2.00000 217 -5.9703 2.00000 218 -5.9585 2.00000 219 -5.9226 2.00000 220 -5.9078 2.00000 221 -5.8643 2.00000 222 -5.8615 2.00000 223 -5.8468 2.00000 224 -5.8096 2.00000 225 -5.7889 2.00000 226 -5.7741 2.00000 227 -5.7636 2.00000 228 -5.7523 2.00000 229 -5.7083 2.00000 230 -5.6847 2.00000 231 -5.6791 2.00000 232 -5.6222 2.00000 233 -5.6103 2.00000 234 -5.5028 2.00000 235 -5.4898 2.00000 236 -5.4614 2.00000 237 -5.4005 2.00000 238 -5.3398 2.00000 239 -5.2812 2.00000 240 -5.2726 2.00000 241 -5.1985 2.00000 242 -5.1928 2.00000 243 -5.1707 2.00000 244 -5.1567 2.00000 245 -5.1542 2.00000 246 -5.1164 2.00000 247 -5.1161 2.00000 248 -5.0999 2.00000 249 -5.0807 2.00000 250 -5.0508 2.00000 251 -5.0473 2.00000 252 -5.0141 2.00000 253 -5.0133 2.00000 254 -4.9599 2.00000 255 -4.9209 2.00000 256 -4.9153 2.00000 257 -4.8805 2.00000 258 -4.8752 2.00000 259 -4.8197 2.00000 260 -4.7959 2.00000 261 -4.7738 2.00000 262 -4.7474 2.00000 263 -4.7284 2.00000 264 -4.7055 2.00000 265 -4.6862 2.00000 266 -4.5717 2.00000 267 -4.4577 2.00000 268 -4.3231 2.00000 269 -3.8655 2.00000 270 -3.7013 2.00000 271 -3.6448 2.00000 272 -3.5060 2.00000 273 -3.1593 2.00000 274 -3.1014 2.00000 275 -3.0988 2.00000 276 -3.0757 2.00000 277 -3.0089 2.00000 278 -2.9355 2.00000 279 -2.9349 2.00000 280 -2.9117 2.00000 281 -0.0685 0.00000 282 -0.0373 0.00000 283 0.5478 0.00000 284 0.7207 0.00000 285 0.7517 0.00000 286 0.9040 0.00000 287 0.9282 0.00000 288 1.2296 0.00000 289 1.6159 0.00000 290 1.7108 0.00000 291 1.7276 0.00000 292 1.7770 0.00000 293 1.8693 0.00000 294 1.8960 0.00000 295 1.9808 0.00000 296 2.0872 0.00000 297 2.1219 0.00000 298 2.1491 0.00000 299 2.2293 0.00000 300 2.3532 0.00000 301 2.3768 0.00000 302 2.4259 0.00000 303 2.5160 0.00000 304 2.5605 0.00000 305 2.5924 0.00000 306 2.6387 0.00000 307 2.6933 0.00000 308 2.6981 0.00000 309 2.7773 0.00000 310 2.7998 0.00000 311 2.8341 0.00000 312 2.8969 0.00000 313 2.9242 0.00000 314 3.0030 0.00000 315 3.0306 0.00000 316 3.0929 0.00000 317 3.1714 0.00000 318 3.1772 0.00000 319 3.2207 0.00000 320 3.2322 0.00000 321 3.2395 0.00000 322 3.2644 0.00000 323 3.2819 0.00000 324 3.3631 0.00000 325 3.3963 0.00000 326 3.4260 0.00000 327 3.4600 0.00000 328 3.4827 0.00000 329 3.5363 0.00000 330 3.5921 0.00000 331 3.6087 0.00000 332 3.6503 0.00000 333 3.6705 0.00000 334 3.7361 0.00000 335 3.7565 0.00000 336 3.7615 0.00000 337 3.7792 0.00000 338 3.8028 0.00000 339 3.8074 0.00000 340 3.8203 0.00000 341 3.8757 0.00000 342 3.9083 0.00000 343 3.9130 0.00000 344 3.9340 0.00000 345 3.9758 0.00000 346 4.0534 0.00000 347 4.0603 0.00000 348 4.0873 0.00000 349 4.1158 0.00000 350 4.1217 0.00000 351 4.1702 0.00000 352 4.1738 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.522 -1.096 -0.000 0.001 -0.001 -0.000 0.001 -0.001 -1.096 -1.335 -0.000 0.003 -0.001 -0.000 0.003 -0.001 -0.000 -0.000 -18.263 -0.000 0.000 -17.964 -0.000 0.000 0.001 0.003 -0.000 -18.269 0.007 -0.000 -17.969 0.007 -0.001 -0.001 0.000 0.007 -18.260 0.000 0.007 -17.961 -0.000 -0.000 -17.964 -0.000 0.000 -17.662 -0.000 0.000 0.001 0.003 -0.000 -17.969 0.007 -0.000 -17.667 0.007 -0.001 -0.001 0.000 0.007 -17.961 0.000 0.007 -17.659 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.000 -0.000 0.002 -0.000 0.000 0.002 -0.000 0.000 -0.003 -0.001 0.000 0.003 0.001 0.000 0.003 0.001 0.006 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.020 0.000 -0.048 0.021 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.195 0.000 -0.224 0.086 0.000 0.190 -0.073 0.000 0.000 -0.009 0.008 0.001 0.000 0.000 3.141 0.000 0.000 -1.129 0.000 0.000 0.056 -0.040 0.000 0.000 0.000 0.047 -0.224 0.000 2.595 0.367 0.000 -0.650 -0.295 0.000 0.000 -0.037 0.005 0.008 -0.020 0.086 0.000 0.367 3.171 0.000 -0.295 -1.138 0.000 0.000 -0.015 -0.026 -0.026 0.000 0.000 -1.129 0.000 0.000 1.128 0.000 0.000 -0.048 0.032 0.000 0.000 0.000 -0.048 0.190 0.000 -0.650 -0.295 0.000 0.713 0.226 0.000 0.000 0.029 -0.003 -0.007 0.021 -0.073 0.000 -0.295 -1.138 0.000 0.226 1.115 0.000 0.000 0.012 0.020 0.025 0.000 0.000 0.056 0.000 0.000 -0.048 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.040 0.000 0.000 0.032 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.009 0.000 -0.037 -0.015 0.000 0.029 0.012 0.000 0.000 0.005 -0.001 -0.001 -0.004 0.008 0.000 0.005 -0.026 0.000 -0.003 0.020 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.008 -0.026 0.000 -0.007 0.025 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130482 Edisp (eV): -9.52744 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127407.00874126715.26091************ 0.00000 0.00000 711.78431 Hartree136416.01183136409.66915************ -0.00000 -0.00000 440.58914 E(xc) -2505.59467 -2509.42902 -2506.58098 -0.00000 0.00000 2.14634 Local ************************254697.24352 0.00000 0.00000 -1102.40939 n-local -683.10613 -691.90832 -680.59951 0.00000 0.00000 -2.78137 augment 154.49773 170.04167 155.94860 0.00000 -0.00000 -2.65463 Kinetic 10156.35414 10374.43951 10177.97423 0.00000 -0.00000 -47.17516 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.70494 -11.20570 -8.35847 -0.00000 -0.00000 0.41374 ------------------------------------------------------------------------------------- Total -5.35195 -5.82948 -3.78313 0.00000 0.00000 -0.08702 in kB -2.22486 -2.42337 -1.57268 0.00000 0.00000 -0.03618 external pressure = -2.07 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.601E+02 0.289E-11 0.134E+04 0.596E+02 0.254E-12 -.133E+04 0.567E+00 0.000E+00 -.137E+01 -.238E-03 -.282E-12 0.401E-02 -.509E+02 -.394E-11 0.874E+03 0.503E+02 0.868E-12 -.871E+03 0.531E+00 0.000E+00 -.317E+01 0.156E-02 -.294E-11 0.267E-02 0.865E+02 -.659E+02 0.667E+03 -.867E+02 0.655E+02 -.664E+03 0.115E+00 0.424E+00 -.240E+01 0.150E-02 -.121E-02 0.561E-03 0.865E+02 0.659E+02 0.667E+03 -.867E+02 -.655E+02 -.664E+03 0.115E+00 -.424E+00 -.240E+01 0.150E-02 0.121E-02 0.561E-03 -.826E+02 -.666E-12 0.774E+03 0.823E+02 -.377E-12 -.773E+03 0.328E+00 0.000E+00 -.604E+00 -.153E-02 -.323E-11 0.808E-03 -.603E+02 0.296E-11 0.135E+04 0.590E+02 -.345E-12 -.134E+04 0.129E+01 0.000E+00 -.255E+01 0.211E-02 0.475E-12 0.304E-02 -.574E+01 -.440E+02 0.135E+04 0.687E+01 0.445E+02 -.135E+04 -.105E+01 -.438E+00 -.307E+01 0.194E-02 -.223E-02 0.281E-02 -.574E+01 0.440E+02 0.135E+04 0.687E+01 -.445E+02 -.135E+04 -.105E+01 0.438E+00 -.307E+01 0.194E-02 0.223E-02 0.281E-02 -.475E+01 0.212E+02 0.230E+03 0.446E+01 -.205E+02 -.229E+03 0.304E+00 -.649E+00 -.109E+01 -.823E-03 0.418E-03 0.692E-03 -.475E+01 -.212E+02 0.230E+03 0.446E+01 0.205E+02 -.229E+03 0.304E+00 0.649E+00 -.109E+01 -.823E-03 -.418E-03 0.692E-03 -.140E+02 0.631E+01 -.130E+03 0.139E+02 -.570E+01 0.132E+03 0.693E-01 -.608E+00 -.190E+01 0.658E-03 0.808E-03 -.240E-03 -.140E+02 -.631E+01 -.130E+03 0.139E+02 0.570E+01 0.132E+03 0.693E-01 0.608E+00 -.190E+01 0.658E-03 -.808E-03 -.240E-03 0.112E+02 0.927E-13 -.152E+03 -.116E+02 -.126E-12 0.153E+03 0.320E+00 0.000E+00 -.152E+01 -.368E-03 0.537E-12 -.123E-02 0.541E+01 0.613E-12 -.136E+03 -.504E+01 0.356E-12 0.137E+03 -.372E+00 0.000E+00 -.120E+01 0.143E-02 -.665E-12 -.995E-03 -.625E+00 0.198E+02 -.151E+03 0.368E+00 -.197E+02 0.153E+03 0.248E+00 -.149E+00 -.187E+01 -.437E-03 -.431E-03 -.108E-02 -.625E+00 -.198E+02 -.151E+03 0.368E+00 0.197E+02 0.153E+03 0.248E+00 0.149E+00 -.187E+01 -.437E-03 0.431E-03 -.108E-02 0.587E+01 0.268E+02 0.789E+02 -.608E+01 -.289E+02 -.748E+02 0.240E+00 0.205E+01 -.415E+01 -.220E-02 -.268E-03 -.399E-02 0.587E+01 -.268E+02 0.789E+02 -.608E+01 0.289E+02 -.748E+02 0.240E+00 -.205E+01 -.415E+01 -.220E-02 0.268E-03 -.399E-02 -.322E+01 0.133E+02 0.109E+03 0.450E+01 -.140E+02 -.108E+03 -.128E+01 0.666E+00 -.541E+00 0.550E-02 0.265E-02 -.792E-03 -.322E+01 -.133E+02 0.109E+03 0.450E+01 0.140E+02 -.108E+03 -.128E+01 -.666E+00 -.541E+00 0.550E-02 -.265E-02 -.792E-03 0.223E+02 0.434E+02 -.859E+03 -.207E+02 -.439E+02 0.866E+03 -.164E+01 0.507E+00 -.685E+01 0.299E-03 -.146E-02 0.131E-02 0.223E+02 -.434E+02 -.859E+03 -.207E+02 0.439E+02 0.866E+03 -.164E+01 -.507E+00 -.685E+01 0.299E-03 0.146E-02 0.131E-02 -.844E+01 0.160E+02 -.845E+03 0.922E+01 -.146E+02 0.853E+03 -.824E+00 -.132E+01 -.777E+01 0.224E-02 0.549E-02 -.273E-02 -.844E+01 -.160E+02 -.845E+03 0.922E+01 0.146E+02 0.853E+03 -.824E+00 0.132E+01 -.777E+01 0.224E-02 -.549E-02 -.273E-02 0.114E+02 0.607E-11 0.866E+03 -.113E+02 0.468E-12 -.866E+03 -.162E+00 0.000E+00 0.124E+00 0.587E-04 -.171E-12 0.889E-03 -.633E+02 -.244E-12 0.288E+03 0.634E+02 0.617E-12 -.287E+03 -.120E+00 0.000E+00 -.781E+00 -.540E-02 -.457E-11 0.388E-02 -.487E+02 -.546E+02 0.622E+03 0.492E+02 0.549E+02 -.621E+03 -.338E+00 -.231E+00 -.693E+00 0.390E-02 0.171E-02 0.243E-02 -.487E+02 0.546E+02 0.622E+03 0.492E+02 -.549E+02 -.621E+03 -.338E+00 0.231E+00 -.693E+00 0.390E-02 -.171E-02 0.243E-02 0.126E+02 0.961E-12 0.100E+04 -.121E+02 -.260E-12 -.100E+04 -.608E+00 0.000E+00 0.557E+00 -.510E-03 0.516E-12 0.196E-02 0.282E+02 0.117E-11 0.110E+04 -.287E+02 -.215E-12 -.110E+04 0.555E+00 0.000E+00 0.617E+00 0.184E-02 -.184E-11 0.560E-02 0.484E+02 -.327E+02 0.110E+04 -.489E+02 0.331E+02 -.110E+04 0.536E+00 -.399E+00 0.102E+01 0.339E-04 -.447E-02 0.510E-02 0.484E+02 0.327E+02 0.110E+04 -.489E+02 -.331E+02 -.110E+04 0.536E+00 0.399E+00 0.102E+01 0.339E-04 0.447E-02 0.510E-02 -.146E+03 -.134E+03 -.143E+03 0.172E+03 0.162E+03 0.161E+03 -.263E+02 -.281E+02 -.184E+02 0.359E-03 0.133E-02 -.462E-02 -.146E+03 0.134E+03 -.143E+03 0.172E+03 -.162E+03 0.161E+03 -.263E+02 0.281E+02 -.184E+02 0.359E-03 -.133E-02 -.462E-02 -.129E+03 0.245E+03 -.304E+02 0.156E+03 -.281E+03 0.363E+02 -.272E+02 0.358E+02 -.586E+01 -.403E-02 0.348E-02 -.254E-02 -.129E+03 -.245E+03 -.304E+02 0.156E+03 0.281E+03 0.363E+02 -.272E+02 -.358E+02 -.586E+01 -.403E-02 -.348E-02 -.254E-02 0.234E+03 0.658E+02 -.131E+03 -.276E+03 -.727E+02 0.147E+03 0.424E+02 0.689E+01 -.161E+02 -.707E-02 -.149E-02 -.679E-02 0.234E+03 -.658E+02 -.131E+03 -.276E+03 0.727E+02 0.147E+03 0.424E+02 -.689E+01 -.161E+02 -.707E-02 0.149E-02 -.679E-02 -.877E+02 -.200E+03 -.847E+02 0.102E+03 0.238E+03 0.963E+02 -.139E+02 -.381E+02 -.116E+02 0.986E-03 -.340E-02 -.689E-02 -.877E+02 0.200E+03 -.847E+02 0.102E+03 -.238E+03 0.963E+02 -.139E+02 0.381E+02 -.116E+02 0.986E-03 0.340E-02 -.689E-02 -.540E+02 0.216E+03 -.573E+02 0.607E+02 -.256E+03 0.685E+02 -.671E+01 0.403E+02 -.112E+02 0.134E-01 0.922E-02 0.316E-02 -.540E+02 -.216E+03 -.573E+02 0.607E+02 0.256E+03 0.685E+02 -.671E+01 -.403E+02 -.112E+02 0.134E-01 -.922E-02 0.316E-02 0.199E+03 -.394E+02 0.113E+02 -.236E+03 0.520E+02 -.416E+01 0.372E+02 -.126E+02 -.714E+01 0.103E-02 -.145E-03 -.556E-02 0.199E+03 0.394E+02 0.113E+02 -.236E+03 -.520E+02 -.416E+01 0.372E+02 0.126E+02 -.714E+01 0.103E-02 0.145E-03 -.556E-02 0.166E+02 -.185E+02 0.611E+03 -.219E+02 0.289E+02 -.643E+03 0.528E+01 -.103E+02 0.329E+02 -.260E-02 0.151E-02 0.237E-02 0.166E+02 0.185E+02 0.611E+03 -.219E+02 -.289E+02 -.643E+03 0.528E+01 0.103E+02 0.329E+02 -.260E-02 -.151E-02 0.237E-02 -.690E+02 0.174E+02 0.654E+03 0.770E+02 -.163E+02 -.695E+03 -.793E+01 -.119E+01 0.413E+02 0.263E-02 0.261E-02 0.438E-02 -.690E+02 -.174E+02 0.654E+03 0.770E+02 0.163E+02 -.695E+03 -.793E+01 0.119E+01 0.413E+02 0.263E-02 -.261E-02 0.438E-02 0.128E+03 0.758E-12 -.170E+03 -.916E+02 0.115E-11 0.185E+03 -.365E+02 0.000E+00 -.154E+02 0.741E-02 -.165E-11 -.352E-02 -.372E+02 0.433E+02 0.629E+03 0.595E+02 -.260E+02 -.635E+03 -.223E+02 -.173E+02 0.583E+01 -.718E-02 0.132E-01 0.104E-01 -.372E+02 -.433E+02 0.629E+03 0.595E+02 0.260E+02 -.635E+03 -.223E+02 0.173E+02 0.583E+01 -.718E-02 -.132E-01 0.104E-01 -.188E+03 -.112E+03 -.224E+03 0.211E+03 0.110E+03 0.260E+03 -.225E+02 0.249E+01 -.366E+02 -.853E-03 -.492E-02 0.782E-03 -.188E+03 0.112E+03 -.224E+03 0.211E+03 -.110E+03 0.260E+03 -.225E+02 -.249E+01 -.366E+02 -.853E-03 0.492E-02 0.782E-03 -.178E+02 0.157E+03 -.307E+03 -.113E+02 -.149E+03 0.332E+03 0.291E+02 -.738E+01 -.249E+02 -.220E-01 0.496E-02 -.224E-03 -.178E+02 -.157E+03 -.307E+03 -.113E+02 0.149E+03 0.332E+03 0.291E+02 0.738E+01 -.249E+02 -.220E-01 -.496E-02 -.224E-03 0.488E+02 0.678E+02 0.539E+03 -.589E+02 -.430E+02 -.555E+03 0.102E+02 -.248E+02 0.159E+02 -.484E-02 0.277E-02 -.176E-02 0.488E+02 -.678E+02 0.539E+03 -.589E+02 0.430E+02 -.555E+03 0.102E+02 0.248E+02 0.159E+02 -.484E-02 -.277E-02 -.176E-02 0.720E+02 -.250E+03 -.644E+03 -.820E+02 0.284E+03 0.632E+03 0.100E+02 -.343E+02 0.120E+02 -.207E-02 0.116E-01 -.810E-02 0.720E+02 0.250E+03 -.644E+03 -.820E+02 -.284E+03 0.632E+03 0.100E+02 0.343E+02 0.120E+02 -.207E-02 -.116E-01 -.810E-02 0.133E+03 0.288E+03 -.750E+03 -.149E+03 -.321E+03 0.744E+03 0.161E+02 0.336E+02 0.613E+01 -.652E-02 -.931E-02 -.621E-02 0.133E+03 -.288E+03 -.750E+03 -.149E+03 0.321E+03 0.744E+03 0.161E+02 -.336E+02 0.613E+01 -.652E-02 0.931E-02 -.621E-02 -.263E+03 0.219E+02 -.655E+03 0.299E+03 -.169E+02 0.641E+03 -.361E+02 -.500E+01 0.134E+02 0.144E-01 -.403E-02 -.184E-02 -.263E+03 -.219E+02 -.655E+03 0.299E+03 0.169E+02 0.641E+03 -.361E+02 0.500E+01 0.134E+02 0.144E-01 0.403E-02 -.184E-02 0.186E+03 -.196E+03 -.720E+03 -.207E+03 0.224E+03 0.712E+03 0.210E+02 -.278E+02 0.844E+01 -.506E-02 0.115E-02 0.523E-02 0.186E+03 0.196E+03 -.720E+03 -.207E+03 -.224E+03 0.712E+03 0.210E+02 0.278E+02 0.844E+01 -.506E-02 -.115E-02 0.523E-02 0.130E+03 0.221E+03 -.659E+03 -.147E+03 -.248E+03 0.648E+03 0.168E+02 0.265E+02 0.110E+02 0.223E-02 0.757E-02 0.153E-02 0.130E+03 -.221E+03 -.659E+03 -.147E+03 0.248E+03 0.648E+03 0.168E+02 -.265E+02 0.110E+02 0.223E-02 -.757E-02 0.153E-02 -.280E+03 0.568E+02 -.750E+03 0.320E+03 -.643E+02 0.746E+03 -.401E+02 0.750E+01 0.480E+01 0.820E-02 0.791E-02 -.754E-02 -.280E+03 -.568E+02 -.750E+03 0.320E+03 0.643E+02 0.746E+03 -.401E+02 -.750E+01 0.480E+01 0.820E-02 -.791E-02 -.754E-02 0.135E+01 0.487E+02 -.125E+04 0.309E+01 -.475E+02 0.131E+04 -.446E+01 -.130E+01 -.531E+02 0.282E-02 -.126E-02 -.255E-02 0.135E+01 -.487E+02 -.125E+04 0.309E+01 0.475E+02 0.131E+04 -.446E+01 0.130E+01 -.531E+02 0.282E-02 0.126E-02 -.255E-02 0.349E+02 0.194E+02 -.125E+04 -.426E+02 -.201E+02 0.130E+04 0.771E+01 0.669E+00 -.536E+02 0.335E-02 0.761E-02 -.759E-02 0.349E+02 -.194E+02 -.125E+04 -.426E+02 0.201E+02 0.130E+04 0.771E+01 -.669E+00 -.536E+02 0.335E-02 -.761E-02 -.759E-02 -.126E+03 -.106E-11 -.587E+03 0.950E+02 0.674E-12 0.569E+03 0.314E+02 0.000E+00 0.180E+02 -.600E-02 -.209E-11 0.961E-02 0.138E+03 0.119E-11 -.259E+03 -.103E+03 -.457E-12 0.268E+03 -.355E+02 0.000E+00 -.839E+01 -.302E-02 0.144E-11 -.432E-02 -.147E+03 -.178E-11 -.570E+03 0.116E+03 0.144E-11 0.559E+03 0.304E+02 0.000E+00 0.111E+02 0.890E-03 0.942E-12 -.860E-02 -.139E+01 -.646E+02 0.901E+03 -.673E+01 0.970E+02 -.907E+03 0.813E+01 -.324E+02 0.576E+01 0.109E-02 0.583E-03 0.475E-02 -.139E+01 0.646E+02 0.901E+03 -.673E+01 -.970E+02 -.907E+03 0.813E+01 0.324E+02 0.576E+01 0.109E-02 -.583E-03 0.475E-02 0.123E+03 -.129E+03 -.567E+03 -.122E+03 0.128E+03 0.529E+03 -.109E+01 0.104E+01 0.383E+02 -.121E-02 0.627E-02 0.138E-02 0.123E+03 0.129E+03 -.567E+03 -.122E+03 -.128E+03 0.529E+03 -.109E+01 -.104E+01 0.383E+02 -.121E-02 -.627E-02 0.138E-02 0.101E+03 0.165E+03 -.545E+03 -.109E+03 -.167E+03 0.510E+03 0.802E+01 0.120E+01 0.353E+02 -.178E-02 0.234E-02 -.648E-02 0.101E+03 -.165E+03 -.545E+03 -.109E+03 0.167E+03 0.510E+03 0.802E+01 -.120E+01 0.353E+02 -.178E-02 -.234E-02 -.648E-02 0.150E+02 0.625E+01 0.862E+03 0.570E+01 0.353E+01 -.838E+03 -.207E+02 -.977E+01 -.241E+02 0.523E-02 0.929E-03 0.746E-02 0.150E+02 -.625E+01 0.862E+03 0.570E+01 -.353E+01 -.838E+03 -.207E+02 0.977E+01 -.241E+02 0.523E-02 -.929E-03 0.746E-02 0.612E+02 0.140E-11 0.274E+03 -.382E+02 -.399E-12 -.242E+03 -.230E+02 0.000E+00 -.320E+02 0.719E-02 0.126E-11 -.487E-02 -.135E+03 -.224E-11 -.948E+03 0.140E+03 -.314E-12 0.908E+03 -.503E+01 0.000E+00 0.396E+02 0.302E-01 0.142E-11 0.951E-02 0.416E+02 -.181E-12 0.873E+02 -.435E+02 0.186E-12 -.956E+02 0.186E+01 0.000E+00 0.829E+01 0.489E-03 -.232E-12 -.538E-03 0.895E+02 0.414E-12 -.927E+02 -.966E+02 0.175E-12 0.973E+02 0.708E+01 0.000E+00 -.467E+01 -.296E-03 -.267E-12 -.345E-03 0.535E+02 0.965E+01 0.149E+03 -.593E+02 -.981E+01 -.153E+03 0.578E+01 0.148E+00 0.373E+01 -.465E-03 0.103E-02 0.103E-02 0.535E+02 -.965E+01 0.149E+03 -.593E+02 0.981E+01 -.153E+03 0.578E+01 -.148E+00 0.373E+01 -.465E-03 -.103E-02 0.103E-02 -.107E+01 0.529E+02 0.311E+02 0.880E+00 -.581E+02 -.259E+02 0.171E+00 0.522E+01 -.517E+01 -.701E-03 0.974E-03 0.837E-03 -.107E+01 -.529E+02 0.311E+02 0.880E+00 0.581E+02 -.259E+02 0.171E+00 -.522E+01 -.517E+01 -.701E-03 -.974E-03 0.837E-03 -.420E+02 -.690E+01 0.732E+02 0.447E+02 0.526E+01 -.808E+02 -.273E+01 0.167E+01 0.758E+01 0.211E-03 -.119E-03 -.163E-03 -.420E+02 0.690E+01 0.732E+02 0.447E+02 -.526E+01 -.808E+02 -.273E+01 -.167E+01 0.758E+01 0.211E-03 0.119E-03 -.163E-03 0.202E+02 -.446E+02 -.189E+02 -.273E+02 0.479E+02 0.184E+02 0.706E+01 -.339E+01 0.494E+00 0.684E-04 -.351E-03 -.284E-03 0.202E+02 0.446E+02 -.189E+02 -.273E+02 -.479E+02 0.184E+02 0.706E+01 0.339E+01 0.494E+00 0.684E-04 0.351E-03 -.284E-03 -.630E+02 0.267E+02 -.689E+02 0.707E+02 -.257E+02 0.709E+02 -.774E+01 -.107E+01 -.198E+01 -.879E-03 0.459E-03 -.204E-03 -.630E+02 -.267E+02 -.689E+02 0.707E+02 0.257E+02 0.709E+02 -.774E+01 0.107E+01 -.198E+01 -.879E-03 -.459E-03 -.204E-03 -.553E+01 0.510E+02 0.530E+02 0.498E+01 -.548E+02 -.604E+02 0.596E+00 0.377E+01 0.733E+01 -.170E-02 0.505E-03 -.137E-03 -.553E+01 -.510E+02 0.530E+02 0.498E+01 0.548E+02 -.604E+02 0.596E+00 -.377E+01 0.733E+01 -.170E-02 -.505E-03 -.137E-03 0.854E+01 0.886E+02 0.976E+02 -.860E+01 -.965E+02 -.989E+02 0.746E-01 0.786E+01 0.133E+01 -.288E-03 0.517E-03 0.464E-04 0.854E+01 -.886E+02 0.976E+02 -.860E+01 0.965E+02 -.989E+02 0.746E-01 -.786E+01 0.133E+01 -.288E-03 -.517E-03 0.464E-04 -.151E+02 0.267E+01 0.140E+02 0.186E+02 -.147E+01 -.804E+01 -.348E+01 -.123E+01 -.596E+01 0.858E-04 0.330E-03 0.529E-04 -.151E+02 -.267E+01 0.140E+02 0.186E+02 0.147E+01 -.804E+01 -.348E+01 0.123E+01 -.596E+01 0.858E-04 -.330E-03 0.529E-04 -.359E+02 0.274E-12 -.218E+03 0.368E+02 0.898E-13 0.226E+03 -.874E+00 0.000E+00 -.848E+01 -.121E-03 -.276E-12 -.361E-03 -.932E+02 -.156E-12 -.539E+02 0.101E+03 0.104E-12 0.503E+02 -.774E+01 0.000E+00 0.362E+01 0.251E-03 -.377E-12 -.816E-04 0.439E+02 0.867E-13 0.528E+02 -.467E+02 -.789E-13 -.604E+02 0.276E+01 0.000E+00 0.762E+01 0.154E-05 0.194E-12 -.571E-03 -.390E+02 0.431E-12 -.180E+03 0.399E+02 0.115E-13 0.187E+03 -.828E+00 0.000E+00 -.698E+01 0.988E-03 0.183E-12 -.869E-04 0.932E+02 -.283E-13 -.116E+03 -.999E+02 -.701E-13 0.121E+03 0.665E+01 0.000E+00 -.524E+01 -.369E-03 0.181E-12 -.474E-03 -.106E+03 0.221E-12 -.555E+02 0.114E+03 0.118E-11 0.520E+02 -.772E+01 0.000E+00 0.354E+01 0.334E-03 0.157E-12 -.609E-03 -.505E+02 0.220E+02 0.966E+02 0.556E+02 -.244E+02 -.928E+02 -.507E+01 0.235E+01 -.381E+01 -.755E-04 -.432E-04 0.325E-03 -.505E+02 -.220E+02 0.966E+02 0.556E+02 0.244E+02 -.928E+02 -.507E+01 -.235E+01 -.381E+01 -.755E-04 0.432E-04 0.325E-03 0.200E+02 0.491E+02 0.193E+03 -.221E+02 -.553E+02 -.197E+03 0.210E+01 0.611E+01 0.398E+01 -.297E-06 -.147E-03 0.538E-03 0.200E+02 -.491E+02 0.193E+03 -.221E+02 0.553E+02 -.197E+03 0.210E+01 -.611E+01 0.398E+01 -.297E-06 0.147E-03 0.538E-03 0.629E+02 -.192E+02 -.164E+03 -.696E+02 0.174E+02 0.168E+03 0.670E+01 0.188E+01 -.430E+01 -.190E-03 0.116E-03 -.193E-03 0.629E+02 0.192E+02 -.164E+03 -.696E+02 -.174E+02 0.168E+03 0.670E+01 -.188E+01 -.430E+01 -.190E-03 -.116E-03 -.193E-03 -.919E+01 -.466E+02 -.163E+03 0.149E+02 0.500E+02 0.167E+03 -.571E+01 -.342E+01 -.393E+01 -.870E-03 0.232E-04 -.431E-03 -.919E+01 0.466E+02 -.163E+03 0.149E+02 -.500E+02 0.167E+03 -.571E+01 0.342E+01 -.393E+01 -.870E-03 -.232E-04 -.431E-03 0.433E+02 0.151E+02 -.191E+03 -.478E+02 -.125E+02 0.198E+03 0.443E+01 -.268E+01 -.635E+01 -.529E-03 0.435E-03 -.235E-03 0.433E+02 -.151E+02 -.191E+03 -.478E+02 0.125E+02 0.198E+03 0.443E+01 0.268E+01 -.635E+01 -.529E-03 -.435E-03 -.235E-03 -.116E+02 0.499E+02 -.132E+03 0.172E+02 -.530E+02 0.135E+03 -.559E+01 0.316E+01 -.209E+01 -.235E-03 0.573E-03 -.371E-03 -.116E+02 -.499E+02 -.132E+03 0.172E+02 0.530E+02 0.135E+03 -.559E+01 -.316E+01 -.209E+01 -.235E-03 -.573E-03 -.371E-03 0.175E+02 0.696E+02 0.167E+03 -.188E+02 -.772E+02 -.169E+03 0.125E+01 0.756E+01 0.170E+01 0.978E-04 -.261E-04 0.678E-03 0.175E+02 -.696E+02 0.167E+03 -.188E+02 0.772E+02 -.169E+03 0.125E+01 -.756E+01 0.170E+01 0.978E-04 0.261E-04 0.678E-03 0.456E+02 -.368E+02 0.198E+03 -.500E+02 0.416E+02 -.202E+03 0.439E+01 -.488E+01 0.437E+01 0.144E-03 -.957E-04 0.756E-03 0.456E+02 0.368E+02 0.198E+03 -.500E+02 -.416E+02 -.202E+03 0.439E+01 0.488E+01 0.437E+01 0.144E-03 0.957E-04 0.756E-03 -.169E+02 0.158E-12 0.146E+03 0.197E+02 -.635E-13 -.153E+03 -.276E+01 0.000E+00 0.677E+01 0.196E-03 -.778E-14 0.467E-03 0.652E+02 0.510E-12 -.205E+03 -.728E+02 -.491E-13 0.209E+03 0.760E+01 0.000E+00 -.379E+01 0.107E-02 0.190E-12 0.124E-02 0.848E+02 -.397E-12 0.519E+02 -.931E+02 -.241E-13 -.525E+02 0.822E+01 0.000E+00 0.558E+00 0.179E-03 0.658E-13 -.448E-03 -.799E+02 -.428E-12 -.211E+03 0.861E+02 -.459E-13 0.217E+03 -.624E+01 0.000E+00 -.577E+01 0.117E-02 0.181E-12 -.886E-03 ----------------------------------------------------------------------------------------------- 0.659E+02 -.858E-10 0.129E+03 0.202E-11 -.467E-12 -.253E-11 -.659E+02 0.000E+00 -.129E+03 0.350E-01 0.145E-10 -.261E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.95646 8.02780 1.53304 -0.001943 0.000000 0.000473 4.45878 8.02780 4.06947 0.001050 0.000000 0.004967 5.58721 13.20146 4.57131 -0.002546 0.004011 -0.001224 5.58721 2.85414 4.57131 -0.002546 -0.004011 -0.001224 0.02016 0.00000 4.20365 -0.000251 0.000000 -0.000225 3.41108 0.00000 1.34653 -0.002896 0.000000 0.000712 2.87400 4.94952 2.17761 -0.003495 -0.000749 0.002559 2.87400 11.10608 2.17761 -0.003495 0.000749 0.002559 8.87552 12.17445 3.26216 0.005897 -0.010723 -0.009934 8.87552 3.88115 3.26216 0.005897 0.010723 -0.009934 1.39962 12.19711 7.98097 -0.002031 0.000875 -0.001284 1.39962 3.85849 7.98097 -0.002031 -0.000875 -0.001284 8.39117 0.00000 8.23038 0.005536 0.000000 -0.001497 3.45888 8.02780 7.96986 -0.002151 0.000000 -0.000490 6.17149 11.79153 8.21064 0.001823 -0.005668 -0.000575 6.17149 4.26407 8.21064 0.001823 0.005668 -0.000575 8.53450 13.35062 6.15826 0.012815 -0.006266 0.015151 8.53450 2.70498 6.15826 0.012815 0.006266 0.015151 3.78944 10.75251 5.93758 -0.011243 0.001921 0.011825 3.78944 5.30309 5.93758 -0.011243 -0.001921 0.011825 8.52297 13.28425 9.90511 0.001980 0.001972 -0.008727 8.52297 2.77135 9.90511 0.001980 -0.001972 -0.008727 3.57084 10.76152 9.81420 -0.002641 -0.003136 -0.016670 3.57084 5.29408 9.81420 -0.002641 0.003136 -0.016670 1.38039 8.02780 2.76818 0.001131 0.000000 0.004423 7.55721 8.02780 4.89594 0.003082 0.000000 -0.001146 2.76362 14.11904 3.69373 -0.002142 -0.001584 -0.000951 2.76362 1.93656 3.69373 -0.002142 0.001584 -0.000951 6.44711 0.00000 2.00707 0.003257 0.000000 -0.001962 0.40628 0.00000 1.02550 -0.003551 0.000000 -0.006237 5.69150 5.71302 1.17268 0.000949 0.004002 -0.003788 5.69150 10.34258 1.17268 0.000949 -0.004002 -0.003788 4.76694 11.64469 6.59772 0.006185 -0.006340 -0.001295 4.76694 4.41091 6.59772 0.006185 0.006340 -0.001295 9.50276 12.28261 6.44711 0.011155 -0.005725 -0.003767 9.50276 3.77299 6.44711 0.011155 0.005725 -0.003767 7.19601 13.04419 6.66403 -0.017028 0.002495 -0.001719 7.19601 3.01141 6.66403 -0.017028 -0.002495 -0.001719 9.02960 14.68050 6.61210 0.000362 0.002738 -0.013585 9.02960 1.37510 6.61210 0.000362 -0.002738 -0.013585 3.94562 9.35365 6.39173 0.004415 -0.004729 -0.002799 3.94562 6.70195 6.39173 0.004415 0.004729 -0.002799 2.38809 11.24157 6.19121 -0.009625 0.004404 0.003274 2.38809 4.81403 6.19121 -0.009625 -0.004404 0.003274 8.42329 13.47570 4.63069 -0.004207 0.015205 0.012378 8.42329 2.57990 4.63069 -0.004207 -0.015205 0.012378 4.03760 10.78431 4.45860 0.009187 -0.002187 -0.007960 4.03760 5.27129 4.45860 0.009187 0.002187 -0.007960 1.47549 8.02780 7.12974 0.001296 0.000000 0.004337 7.81034 10.48472 3.18737 -0.005160 -0.013358 -0.007641 7.81034 5.57088 3.18737 -0.005160 0.013358 -0.007641 2.08909 14.03478 7.10969 0.002163 0.002910 0.000766 2.08909 2.02082 7.10969 0.002163 -0.002910 0.000766 7.32813 10.12255 7.51271 0.002797 -0.001352 0.000506 7.32813 5.93305 7.51271 0.002797 0.001352 0.000506 0.80781 10.99467 4.00952 0.003551 -0.001205 0.004888 0.80781 5.06093 4.00952 0.003551 0.001205 0.004888 2.98246 11.99395 9.15616 0.004774 -0.003040 0.007730 2.98246 4.06165 9.15616 0.004774 0.003040 0.007730 7.74967 12.06910 9.43702 -0.001470 0.002105 0.007097 7.74967 3.98650 9.43702 -0.001470 -0.002105 0.007097 0.24511 13.24583 9.21204 0.004184 -0.002454 0.005360 0.24511 2.80977 9.21204 0.004184 0.002454 0.005360 7.77319 14.50745 9.37893 -0.002284 -0.001391 0.005846 7.77319 1.54815 9.37893 -0.002284 0.001391 0.005846 2.85573 9.56849 9.14740 0.004076 -0.003011 -0.001251 2.85573 6.48711 9.14740 0.004076 0.003011 -0.001251 5.00781 10.70541 9.42541 0.002426 0.003747 -0.000490 5.00781 5.35019 9.42541 0.002426 -0.003747 -0.000490 8.64210 13.32997 11.33960 -0.002262 0.002167 -0.010199 8.64210 2.72563 11.33960 -0.002262 -0.002167 -0.010199 3.36335 10.74320 11.23528 0.000364 -0.002675 0.008349 3.36335 5.31240 11.23528 0.000364 0.002675 0.008349 5.35845 8.02780 8.67757 0.003014 0.000000 -0.004012 6.51201 0.00000 7.33170 0.000151 0.000000 0.000353 0.74163 0.00000 8.82172 0.001401 0.000000 0.010202 0.58520 2.95824 2.00668 -0.000564 -0.002144 0.001845 0.58520 13.09736 2.00668 -0.000564 0.002144 0.001845 5.28568 13.62212 8.71289 0.000909 -0.005400 -0.002257 5.28568 2.43348 8.71289 0.000909 0.005400 -0.002257 0.43110 10.39419 8.63618 -0.001071 0.002752 0.001410 0.43110 5.66141 8.63618 -0.001071 -0.002752 0.001410 7.28113 3.11973 2.07469 -0.001135 -0.004253 -0.002180 7.28113 12.93587 2.07469 -0.001135 0.004253 -0.002180 5.33174 0.00000 4.82208 -0.000049 0.000000 0.002132 0.90726 0.00000 11.40760 -0.003180 0.000000 0.007932 1.24040 8.02780 6.18985 -0.008096 0.000000 0.003505 0.64973 8.02780 7.64234 0.000656 0.000000 -0.001576 6.95936 10.44585 2.64366 0.010877 0.004018 0.009331 6.95936 5.60975 2.64366 0.010877 -0.004018 0.009331 7.77110 9.76652 3.88089 0.002792 0.004779 -0.004679 7.77110 6.28908 3.88089 0.002792 -0.004779 -0.004679 2.38874 13.84494 6.19858 0.000277 -0.003142 -0.000366 2.38874 2.21066 6.19858 0.000277 0.003142 -0.000366 1.19932 14.45707 7.01169 0.000419 -0.000845 0.001395 1.19932 1.59853 7.01169 0.000419 0.000845 0.001395 8.28250 10.24194 7.72828 0.005012 0.005345 0.000434 8.28250 5.81366 7.72828 0.005012 -0.005345 0.000434 7.28075 9.68341 6.64308 0.008177 0.004998 0.001800 7.28075 6.37219 6.64308 0.008177 -0.004998 0.001800 0.80467 10.02165 3.85486 0.001011 0.009832 0.004275 0.80467 6.03395 3.85486 0.001011 -0.009832 0.004275 1.32122 11.15003 4.87019 -0.005099 -0.003071 -0.006291 1.32122 4.90557 4.87019 -0.005099 0.003071 -0.006291 5.47909 8.02780 9.64131 0.001733 0.000000 -0.004648 6.24245 8.02780 8.28103 -0.001531 0.000000 -0.006396 6.16227 0.00000 6.41571 -0.004662 0.000000 0.004964 0.87680 0.00000 9.82170 0.002828 0.000000 -0.005180 5.73762 0.00000 7.91845 -0.000607 0.000000 -0.004837 1.62385 0.00000 8.42259 -0.002732 0.000000 0.003333 1.34331 2.59901 2.57679 -0.003808 0.001830 -0.004659 1.34331 13.45659 2.57679 -0.003808 -0.001830 -0.004659 0.31276 2.14651 1.49519 0.000190 0.000841 -0.000356 0.31276 13.90909 1.49519 0.000190 -0.000841 -0.000356 4.49922 13.40673 9.25880 -0.006868 -0.003955 0.001240 4.49922 2.64887 9.25880 -0.006868 0.003955 0.001240 6.00158 14.05750 9.24631 0.001895 -0.000026 0.000477 6.00158 1.99810 9.24631 0.001895 0.000026 0.000477 9.52032 10.70746 9.41281 0.000156 0.000972 -0.000287 9.52032 5.34814 9.41281 0.000156 -0.000972 -0.000287 1.27227 9.92824 8.97079 0.000526 -0.001006 -0.000395 1.27227 6.12736 8.97079 0.000526 0.001006 -0.000395 7.10815 2.17302 1.84411 -0.003132 -0.001193 0.003750 7.10815 13.88258 1.84411 -0.003132 0.001193 0.003750 6.72264 3.71424 1.51720 -0.000530 0.000509 0.003060 6.72264 12.34136 1.51720 -0.000530 -0.000509 0.003060 5.68425 0.00000 3.88665 -0.000201 0.000000 0.004617 0.05049 0.00000 11.86627 -0.012046 0.000000 -0.005811 4.35808 0.00000 4.73448 -0.006202 0.000000 0.003306 1.60304 0.00000 12.08134 -0.021044 0.000000 -0.010073 ----------------------------------------------------------------------------------- total drift: -0.020727 -0.000000 0.008131 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4815260008 eV energy without entropy= -680.4815260008 energy(sigma->0) = -680.48152600 d Force = 0.1859341E-03[ 0.110E-03, 0.262E-03] d Energy = 0.1936797E-03-0.775E-05 d Force = 0.1304700E+00[ 0.130E+00, 0.130E+00] d Ewald = 0.1304709E+00-0.884E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000194 1 .order -0.000186 -0.000262 -0.000110 (g-gl).g = 0.107E-02 g.g = 0.111E-02 gl.gl = 0.133E-02 g(Force) = 0.111E-02 g(Stress)= 0.000E+00 ortho =-0.148E-03 gamma = 0.80436 trial = 0.26318 opt step = 0.45323 (harmonic = 0.45323) maximal distance =0.00140014 next E = -680.481558 (d E = -0.00023) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1459226E-03 (-0.2020864E-02) number of electron 559.9999997 magnetization augmentation part 34.9626349 magnetization free energy = -0.670953945718E+03 energy without entropy= -0.670953945718E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.3283056E-04 (-0.4517837E-04) number of electron 559.9999997 magnetization augmentation part 34.9627484 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1125 1.1125 free energy = -0.670953978549E+03 energy without entropy= -0.670953978549E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4741247E-05 (-0.1459871E-05) number of electron 559.9999997 magnetization augmentation part 34.9627484 magnetization free energy = -0.670953973807E+03 energy without entropy= -0.670953973807E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1030 2 -39.8125 3 -39.5777 4 -39.5777 5 -39.9214 6 -40.5810 7 -40.4910 8 -40.4910 9 -44.2026 10 -44.2026 11 -42.4064 12 -42.4064 13 -42.3404 14 -42.3796 15 -42.3203 16 -42.3203 17 -99.0789 18 -99.0789 19 -98.7283 20 -98.7283 21 -97.1050 22 -97.1050 23 -97.2267 24 -97.2267 25 -98.1591 26 -98.3636 27 -98.1829 28 -98.1829 29 -98.0956 30 -97.5059 31 -98.1298 32 -98.1298 33 -78.2753 34 -78.2753 35 -78.5270 36 -78.5270 37 -78.5212 38 -78.5212 39 -78.6907 40 -78.6907 41 -78.2770 42 -78.2770 43 -78.4043 44 -78.4043 45 -78.9797 46 -78.9797 47 -78.2561 48 -78.2561 49 -79.3955 50 -80.2903 51 -80.2903 52 -78.9206 53 -78.9206 54 -79.0022 55 -79.0022 56 -79.9806 57 -79.9806 58 -77.0381 59 -77.0381 60 -76.8797 61 -76.8797 62 -76.8318 63 -76.8318 64 -76.9886 65 -76.9886 66 -77.2116 67 -77.2116 68 -76.9443 69 -76.9443 70 -76.1879 71 -76.1879 72 -76.2944 73 -76.2944 74 -78.5360 75 -78.6475 76 -77.9795 77 -80.2084 78 -80.2084 79 -78.1384 80 -78.1384 81 -78.5403 82 -78.5403 83 -80.3662 84 -80.3662 85 -79.5713 86 -77.9141 87 -43.4535 88 -43.2284 89 -43.3017 90 -43.3017 91 -43.5187 92 -43.5187 93 -42.7812 94 -42.7812 95 -42.4278 96 -42.4278 97 -42.3952 98 -42.3952 99 -42.8930 100 -42.8930 101 -43.6320 102 -43.6320 103 -42.6325 104 -42.6325 105 -42.3537 106 -42.4932 107 -42.3582 108 -40.8521 109 -42.5865 110 -42.2731 111 -43.2164 112 -43.2164 113 -43.3999 114 -43.3999 115 -41.7173 116 -41.7173 117 -41.4459 118 -41.4459 119 -42.1705 120 -42.1705 121 -41.3474 122 -41.3474 123 -43.6928 124 -43.6928 125 -43.7867 126 -43.7867 127 -42.9011 128 -41.7054 129 -43.4469 130 -41.9857 E-fermi : -2.6592 XC(G=0): -3.8779 alpha+bet : -3.0568 Fermi energy: -2.6591875194 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8033 2.00000 2 -33.2960 2.00000 3 -33.2132 2.00000 4 -33.2132 2.00000 5 -32.6372 2.00000 6 -32.5391 2.00000 7 -32.3205 2.00000 8 -32.3201 2.00000 9 -27.5124 2.00000 10 -27.5053 2.00000 11 -27.0986 2.00000 12 -27.0904 2.00000 13 -25.5849 2.00000 14 -25.5786 2.00000 15 -25.4506 2.00000 16 -25.4450 2.00000 17 -24.9965 2.00000 18 -24.9946 2.00000 19 -24.7831 2.00000 20 -24.7800 2.00000 21 -24.7535 2.00000 22 -24.7516 2.00000 23 -24.4961 2.00000 24 -24.4944 2.00000 25 -24.2457 2.00000 26 -24.1123 2.00000 27 -23.7446 2.00000 28 -23.7142 2.00000 29 -23.6817 2.00000 30 -23.6658 2.00000 31 -23.4034 2.00000 32 -23.3532 2.00000 33 -23.3401 2.00000 34 -23.3099 2.00000 35 -23.3064 2.00000 36 -23.2612 2.00000 37 -23.2036 2.00000 38 -23.1874 2.00000 39 -23.1003 2.00000 40 -23.0932 2.00000 41 -23.0213 2.00000 42 -22.9623 2.00000 43 -22.8964 2.00000 44 -22.8784 2.00000 45 -22.8328 2.00000 46 -22.7637 2.00000 47 -22.7601 2.00000 48 -22.7443 2.00000 49 -22.7383 2.00000 50 -22.3874 2.00000 51 -21.5121 2.00000 52 -21.5023 2.00000 53 -21.4238 2.00000 54 -21.4195 2.00000 55 -21.3769 2.00000 56 -21.3555 2.00000 57 -21.3268 2.00000 58 -21.3119 2.00000 59 -21.2671 2.00000 60 -21.2558 2.00000 61 -21.2393 2.00000 62 -21.2242 2.00000 63 -17.9931 2.00000 64 -17.8844 2.00000 65 -17.8158 2.00000 66 -17.7819 2.00000 67 -17.7669 2.00000 68 -17.6687 2.00000 69 -17.6510 2.00000 70 -17.3205 2.00000 71 -17.2437 2.00000 72 -17.1735 2.00000 73 -17.1491 2.00000 74 -16.8234 2.00000 75 -16.7775 2.00000 76 -16.7564 2.00000 77 -16.7306 2.00000 78 -16.7152 2.00000 79 -16.7064 2.00000 80 -16.6429 2.00000 81 -16.6413 2.00000 82 -16.5366 2.00000 83 -16.1637 2.00000 84 -16.1531 2.00000 85 -16.0724 2.00000 86 -16.0648 2.00000 87 -16.0391 2.00000 88 -16.0206 2.00000 89 -15.8823 2.00000 90 -15.8652 2.00000 91 -15.8437 2.00000 92 -15.8356 2.00000 93 -15.8250 2.00000 94 -15.8197 2.00000 95 -13.4765 2.00000 96 -13.3205 2.00000 97 -13.1963 2.00000 98 -13.1158 2.00000 99 -12.9948 2.00000 100 -12.8182 2.00000 101 -12.6423 2.00000 102 -12.5460 2.00000 103 -12.4040 2.00000 104 -12.3550 2.00000 105 -12.2317 2.00000 106 -12.2167 2.00000 107 -12.1919 2.00000 108 -12.0328 2.00000 109 -11.8404 2.00000 110 -11.8347 2.00000 111 -11.7392 2.00000 112 -11.6742 2.00000 113 -11.6643 2.00000 114 -11.6023 2.00000 115 -11.5406 2.00000 116 -11.3446 2.00000 117 -11.3187 2.00000 118 -11.1650 2.00000 119 -11.0930 2.00000 120 -11.0236 2.00000 121 -10.9636 2.00000 122 -10.9523 2.00000 123 -10.8903 2.00000 124 -10.8449 2.00000 125 -10.7590 2.00000 126 -10.7496 2.00000 127 -10.6995 2.00000 128 -10.6571 2.00000 129 -10.5868 2.00000 130 -10.5808 2.00000 131 -10.4942 2.00000 132 -10.4071 2.00000 133 -10.3859 2.00000 134 -10.2036 2.00000 135 -10.1604 2.00000 136 -10.0952 2.00000 137 -10.0797 2.00000 138 -10.0432 2.00000 139 -9.9517 2.00000 140 -9.9228 2.00000 141 -9.6917 2.00000 142 -9.6542 2.00000 143 -9.5469 2.00000 144 -9.4155 2.00000 145 -9.3704 2.00000 146 -9.3699 2.00000 147 -9.3422 2.00000 148 -9.2760 2.00000 149 -9.2481 2.00000 150 -8.9863 2.00000 151 -8.9693 2.00000 152 -8.9090 2.00000 153 -8.8939 2.00000 154 -8.7011 2.00000 155 -8.3996 2.00000 156 -8.3622 2.00000 157 -8.3428 2.00000 158 -8.3169 2.00000 159 -8.2177 2.00000 160 -8.1647 2.00000 161 -8.0536 2.00000 162 -8.0072 2.00000 163 -7.9648 2.00000 164 -7.9026 2.00000 165 -7.8955 2.00000 166 -7.8364 2.00000 167 -7.8031 2.00000 168 -7.7696 2.00000 169 -7.7393 2.00000 170 -7.6645 2.00000 171 -7.6618 2.00000 172 -7.5779 2.00000 173 -7.5043 2.00000 174 -7.4507 2.00000 175 -7.4425 2.00000 176 -7.3315 2.00000 177 -7.3259 2.00000 178 -7.2843 2.00000 179 -7.2826 2.00000 180 -7.2398 2.00000 181 -7.2247 2.00000 182 -7.1952 2.00000 183 -7.1754 2.00000 184 -7.1047 2.00000 185 -7.0643 2.00000 186 -7.0630 2.00000 187 -7.0009 2.00000 188 -6.9812 2.00000 189 -6.9284 2.00000 190 -6.9047 2.00000 191 -6.8979 2.00000 192 -6.8328 2.00000 193 -6.7563 2.00000 194 -6.7016 2.00000 195 -6.6960 2.00000 196 -6.6427 2.00000 197 -6.6072 2.00000 198 -6.5334 2.00000 199 -6.4507 2.00000 200 -6.4365 2.00000 201 -6.4131 2.00000 202 -6.3361 2.00000 203 -6.2402 2.00000 204 -6.2180 2.00000 205 -6.1940 2.00000 206 -6.1239 2.00000 207 -6.1112 2.00000 208 -6.0831 2.00000 209 -6.0771 2.00000 210 -6.0604 2.00000 211 -6.0474 2.00000 212 -6.0255 2.00000 213 -6.0117 2.00000 214 -6.0065 2.00000 215 -6.0046 2.00000 216 -5.9759 2.00000 217 -5.9493 2.00000 218 -5.9314 2.00000 219 -5.9082 2.00000 220 -5.8821 2.00000 221 -5.8767 2.00000 222 -5.8751 2.00000 223 -5.8173 2.00000 224 -5.8098 2.00000 225 -5.7797 2.00000 226 -5.7753 2.00000 227 -5.7592 2.00000 228 -5.7284 2.00000 229 -5.6959 2.00000 230 -5.6836 2.00000 231 -5.6551 2.00000 232 -5.6376 2.00000 233 -5.6230 2.00000 234 -5.5404 2.00000 235 -5.5206 2.00000 236 -5.4656 2.00000 237 -5.4150 2.00000 238 -5.3162 2.00000 239 -5.2902 2.00000 240 -5.2584 2.00000 241 -5.2166 2.00000 242 -5.1884 2.00000 243 -5.1593 2.00000 244 -5.1494 2.00000 245 -5.1360 2.00000 246 -5.1021 2.00000 247 -5.0910 2.00000 248 -5.0824 2.00000 249 -5.0627 2.00000 250 -5.0423 2.00000 251 -5.0174 2.00000 252 -5.0142 2.00000 253 -4.9992 2.00000 254 -4.9891 2.00000 255 -4.9628 2.00000 256 -4.9259 2.00000 257 -4.8753 2.00000 258 -4.8248 2.00000 259 -4.8086 2.00000 260 -4.7862 2.00000 261 -4.7845 2.00000 262 -4.7401 2.00000 263 -4.7272 2.00000 264 -4.7039 2.00000 265 -4.6783 2.00000 266 -4.5752 2.00000 267 -4.4585 2.00000 268 -4.3196 2.00000 269 -3.9131 2.00000 270 -3.7413 2.00000 271 -3.6043 2.00000 272 -3.4655 2.00000 273 -3.1554 2.00000 274 -3.1011 2.00000 275 -3.0973 2.00000 276 -3.0697 2.00000 277 -3.0269 2.00000 278 -2.9453 2.00000 279 -2.9208 2.00000 280 -2.9011 2.00000 281 -0.5600 0.00000 282 0.2216 0.00000 283 0.2595 0.00000 284 0.6992 0.00000 285 1.1252 0.00000 286 1.1826 0.00000 287 1.2011 0.00000 288 1.3661 0.00000 289 1.4637 0.00000 290 1.5536 0.00000 291 1.7337 0.00000 292 1.7645 0.00000 293 1.8148 0.00000 294 1.8573 0.00000 295 1.9833 0.00000 296 2.0498 0.00000 297 2.0935 0.00000 298 2.1827 0.00000 299 2.2403 0.00000 300 2.2605 0.00000 301 2.3561 0.00000 302 2.3860 0.00000 303 2.4405 0.00000 304 2.4808 0.00000 305 2.5842 0.00000 306 2.6397 0.00000 307 2.6998 0.00000 308 2.7811 0.00000 309 2.7932 0.00000 310 2.8048 0.00000 311 2.8565 0.00000 312 2.8765 0.00000 313 2.9097 0.00000 314 2.9647 0.00000 315 3.0581 0.00000 316 3.0583 0.00000 317 3.1414 0.00000 318 3.1732 0.00000 319 3.1888 0.00000 320 3.1995 0.00000 321 3.2908 0.00000 322 3.2935 0.00000 323 3.3428 0.00000 324 3.3844 0.00000 325 3.4248 0.00000 326 3.4256 0.00000 327 3.5075 0.00000 328 3.5131 0.00000 329 3.5506 0.00000 330 3.5545 0.00000 331 3.6110 0.00000 332 3.6731 0.00000 333 3.6755 0.00000 334 3.7270 0.00000 335 3.7279 0.00000 336 3.7637 0.00000 337 3.7913 0.00000 338 3.8357 0.00000 339 3.8818 0.00000 340 3.8923 0.00000 341 3.9437 0.00000 342 3.9438 0.00000 343 3.9857 0.00000 344 4.0182 0.00000 345 4.0270 0.00000 346 4.0469 0.00000 347 4.0584 0.00000 348 4.0901 0.00000 349 4.1250 0.00000 350 4.1415 0.00000 351 4.1770 0.00000 352 4.1812 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8033 2.00000 2 -33.2960 2.00000 3 -33.2132 2.00000 4 -33.2132 2.00000 5 -32.6372 2.00000 6 -32.5391 2.00000 7 -32.3205 2.00000 8 -32.3201 2.00000 9 -27.5123 2.00000 10 -27.5052 2.00000 11 -27.0987 2.00000 12 -27.0906 2.00000 13 -25.5843 2.00000 14 -25.5780 2.00000 15 -25.4512 2.00000 16 -25.4456 2.00000 17 -24.9965 2.00000 18 -24.9947 2.00000 19 -24.7831 2.00000 20 -24.7800 2.00000 21 -24.7535 2.00000 22 -24.7516 2.00000 23 -24.4958 2.00000 24 -24.4941 2.00000 25 -24.2457 2.00000 26 -24.1124 2.00000 27 -23.7441 2.00000 28 -23.7137 2.00000 29 -23.6840 2.00000 30 -23.6677 2.00000 31 -23.4028 2.00000 32 -23.3522 2.00000 33 -23.3378 2.00000 34 -23.3105 2.00000 35 -23.3053 2.00000 36 -23.2608 2.00000 37 -23.2037 2.00000 38 -23.1876 2.00000 39 -23.0979 2.00000 40 -23.0919 2.00000 41 -23.0214 2.00000 42 -22.9635 2.00000 43 -22.8989 2.00000 44 -22.8800 2.00000 45 -22.8327 2.00000 46 -22.7631 2.00000 47 -22.7594 2.00000 48 -22.7452 2.00000 49 -22.7392 2.00000 50 -22.3874 2.00000 51 -21.5095 2.00000 52 -21.5000 2.00000 53 -21.4150 2.00000 54 -21.4131 2.00000 55 -21.3774 2.00000 56 -21.3530 2.00000 57 -21.3362 2.00000 58 -21.3212 2.00000 59 -21.2686 2.00000 60 -21.2577 2.00000 61 -21.2393 2.00000 62 -21.2243 2.00000 63 -17.9963 2.00000 64 -17.8845 2.00000 65 -17.8160 2.00000 66 -17.7759 2.00000 67 -17.7672 2.00000 68 -17.6794 2.00000 69 -17.6567 2.00000 70 -17.3201 2.00000 71 -17.2434 2.00000 72 -17.1481 2.00000 73 -17.1418 2.00000 74 -16.8233 2.00000 75 -16.7773 2.00000 76 -16.7564 2.00000 77 -16.7299 2.00000 78 -16.7154 2.00000 79 -16.7080 2.00000 80 -16.6417 2.00000 81 -16.6406 2.00000 82 -16.5570 2.00000 83 -16.1628 2.00000 84 -16.1537 2.00000 85 -16.0726 2.00000 86 -16.0662 2.00000 87 -16.0397 2.00000 88 -16.0205 2.00000 89 -15.8816 2.00000 90 -15.8655 2.00000 91 -15.8436 2.00000 92 -15.8338 2.00000 93 -15.8258 2.00000 94 -15.8198 2.00000 95 -13.4278 2.00000 96 -13.2706 2.00000 97 -13.1870 2.00000 98 -13.1198 2.00000 99 -13.0548 2.00000 100 -12.9002 2.00000 101 -12.6387 2.00000 102 -12.5455 2.00000 103 -12.4007 2.00000 104 -12.3525 2.00000 105 -12.2336 2.00000 106 -12.2165 2.00000 107 -12.1926 2.00000 108 -12.0305 2.00000 109 -11.8726 2.00000 110 -11.8625 2.00000 111 -11.7563 2.00000 112 -11.6609 2.00000 113 -11.6282 2.00000 114 -11.5307 2.00000 115 -11.5247 2.00000 116 -11.3354 2.00000 117 -11.3249 2.00000 118 -11.1927 2.00000 119 -11.1037 2.00000 120 -11.0638 2.00000 121 -10.9330 2.00000 122 -10.9039 2.00000 123 -10.8991 2.00000 124 -10.8484 2.00000 125 -10.7942 2.00000 126 -10.7932 2.00000 127 -10.7393 2.00000 128 -10.6549 2.00000 129 -10.5743 2.00000 130 -10.5666 2.00000 131 -10.4411 2.00000 132 -10.4083 2.00000 133 -10.3716 2.00000 134 -10.1675 2.00000 135 -10.1550 2.00000 136 -10.0912 2.00000 137 -10.0853 2.00000 138 -10.0458 2.00000 139 -9.9644 2.00000 140 -9.9184 2.00000 141 -9.7110 2.00000 142 -9.6769 2.00000 143 -9.5566 2.00000 144 -9.4175 2.00000 145 -9.4080 2.00000 146 -9.3470 2.00000 147 -9.3208 2.00000 148 -9.2746 2.00000 149 -9.1362 2.00000 150 -9.0373 2.00000 151 -8.9798 2.00000 152 -8.9472 2.00000 153 -8.8877 2.00000 154 -8.6769 2.00000 155 -8.4469 2.00000 156 -8.4031 2.00000 157 -8.3701 2.00000 158 -8.2992 2.00000 159 -8.2117 2.00000 160 -8.1615 2.00000 161 -7.9909 2.00000 162 -7.9872 2.00000 163 -7.9616 2.00000 164 -7.9574 2.00000 165 -7.9177 2.00000 166 -7.8379 2.00000 167 -7.7687 2.00000 168 -7.7618 2.00000 169 -7.7296 2.00000 170 -7.6434 2.00000 171 -7.6372 2.00000 172 -7.5655 2.00000 173 -7.4943 2.00000 174 -7.4836 2.00000 175 -7.4710 2.00000 176 -7.4081 2.00000 177 -7.3902 2.00000 178 -7.2825 2.00000 179 -7.2322 2.00000 180 -7.2125 2.00000 181 -7.1716 2.00000 182 -7.1539 2.00000 183 -7.1195 2.00000 184 -7.0801 2.00000 185 -7.0555 2.00000 186 -7.0451 2.00000 187 -7.0226 2.00000 188 -6.9381 2.00000 189 -6.9362 2.00000 190 -6.8877 2.00000 191 -6.8855 2.00000 192 -6.8169 2.00000 193 -6.8159 2.00000 194 -6.7159 2.00000 195 -6.7145 2.00000 196 -6.6886 2.00000 197 -6.6612 2.00000 198 -6.5310 2.00000 199 -6.4456 2.00000 200 -6.4076 2.00000 201 -6.3532 2.00000 202 -6.3060 2.00000 203 -6.2756 2.00000 204 -6.2179 2.00000 205 -6.1871 2.00000 206 -6.1461 2.00000 207 -6.1064 2.00000 208 -6.0807 2.00000 209 -6.0508 2.00000 210 -6.0456 2.00000 211 -6.0283 2.00000 212 -6.0219 2.00000 213 -6.0159 2.00000 214 -6.0017 2.00000 215 -5.9881 2.00000 216 -5.9870 2.00000 217 -5.9708 2.00000 218 -5.9582 2.00000 219 -5.9225 2.00000 220 -5.9082 2.00000 221 -5.8645 2.00000 222 -5.8623 2.00000 223 -5.8472 2.00000 224 -5.8093 2.00000 225 -5.7892 2.00000 226 -5.7744 2.00000 227 -5.7635 2.00000 228 -5.7519 2.00000 229 -5.7082 2.00000 230 -5.6855 2.00000 231 -5.6793 2.00000 232 -5.6229 2.00000 233 -5.6107 2.00000 234 -5.5033 2.00000 235 -5.4900 2.00000 236 -5.4614 2.00000 237 -5.4006 2.00000 238 -5.3393 2.00000 239 -5.2814 2.00000 240 -5.2728 2.00000 241 -5.1985 2.00000 242 -5.1928 2.00000 243 -5.1707 2.00000 244 -5.1572 2.00000 245 -5.1543 2.00000 246 -5.1163 2.00000 247 -5.1157 2.00000 248 -5.0999 2.00000 249 -5.0808 2.00000 250 -5.0512 2.00000 251 -5.0471 2.00000 252 -5.0142 2.00000 253 -5.0136 2.00000 254 -4.9601 2.00000 255 -4.9206 2.00000 256 -4.9155 2.00000 257 -4.8815 2.00000 258 -4.8750 2.00000 259 -4.8197 2.00000 260 -4.7966 2.00000 261 -4.7749 2.00000 262 -4.7474 2.00000 263 -4.7290 2.00000 264 -4.7068 2.00000 265 -4.6864 2.00000 266 -4.5721 2.00000 267 -4.4572 2.00000 268 -4.3222 2.00000 269 -3.8662 2.00000 270 -3.7020 2.00000 271 -3.6439 2.00000 272 -3.5051 2.00000 273 -3.1578 2.00000 274 -3.1009 2.00000 275 -3.0977 2.00000 276 -3.0748 2.00000 277 -3.0086 2.00000 278 -2.9352 2.00000 279 -2.9345 2.00000 280 -2.9114 2.00000 281 -0.0683 0.00000 282 -0.0372 0.00000 283 0.5479 0.00000 284 0.7209 0.00000 285 0.7520 0.00000 286 0.9041 0.00000 287 0.9287 0.00000 288 1.2293 0.00000 289 1.6161 0.00000 290 1.7106 0.00000 291 1.7282 0.00000 292 1.7769 0.00000 293 1.8694 0.00000 294 1.8962 0.00000 295 1.9814 0.00000 296 2.0867 0.00000 297 2.1219 0.00000 298 2.1492 0.00000 299 2.2294 0.00000 300 2.3536 0.00000 301 2.3766 0.00000 302 2.4263 0.00000 303 2.5164 0.00000 304 2.5601 0.00000 305 2.5926 0.00000 306 2.6386 0.00000 307 2.6934 0.00000 308 2.6983 0.00000 309 2.7775 0.00000 310 2.7994 0.00000 311 2.8344 0.00000 312 2.8962 0.00000 313 2.9241 0.00000 314 3.0022 0.00000 315 3.0308 0.00000 316 3.0903 0.00000 317 3.1693 0.00000 318 3.1773 0.00000 319 3.2200 0.00000 320 3.2320 0.00000 321 3.2385 0.00000 322 3.2639 0.00000 323 3.2816 0.00000 324 3.3615 0.00000 325 3.3934 0.00000 326 3.4257 0.00000 327 3.4593 0.00000 328 3.4825 0.00000 329 3.5362 0.00000 330 3.5905 0.00000 331 3.6074 0.00000 332 3.6486 0.00000 333 3.6700 0.00000 334 3.7341 0.00000 335 3.7525 0.00000 336 3.7595 0.00000 337 3.7790 0.00000 338 3.7983 0.00000 339 3.8057 0.00000 340 3.8189 0.00000 341 3.8741 0.00000 342 3.9026 0.00000 343 3.9126 0.00000 344 3.9312 0.00000 345 3.9739 0.00000 346 4.0441 0.00000 347 4.0586 0.00000 348 4.0773 0.00000 349 4.1140 0.00000 350 4.1188 0.00000 351 4.1697 0.00000 352 4.1724 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.522 -1.096 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.096 -1.335 0.000 0.003 -0.001 0.000 0.003 -0.001 0.000 0.000 -18.263 -0.000 -0.000 -17.964 -0.000 -0.000 0.001 0.003 -0.000 -18.268 0.007 -0.000 -17.969 0.007 -0.001 -0.001 -0.000 0.007 -18.260 -0.000 0.007 -17.961 0.000 0.000 -17.964 -0.000 -0.000 -17.662 -0.000 -0.000 0.001 0.003 -0.000 -17.969 0.007 -0.000 -17.667 0.007 -0.001 -0.001 -0.000 0.007 -17.961 -0.000 0.007 -17.659 -0.000 -0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.000 -0.000 0.002 0.000 0.000 0.002 0.000 0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.006 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.020 0.000 -0.048 0.021 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.195 0.000 -0.224 0.086 0.000 0.190 -0.073 0.000 0.000 -0.009 0.008 0.001 0.000 0.000 3.141 0.000 0.000 -1.129 0.000 0.000 0.056 -0.040 0.000 0.000 0.000 0.047 -0.224 0.000 2.595 0.368 0.000 -0.650 -0.295 0.000 0.000 -0.037 0.005 0.008 -0.020 0.086 0.000 0.368 3.171 0.000 -0.295 -1.138 0.000 0.000 -0.015 -0.026 -0.026 0.000 0.000 -1.129 0.000 0.000 1.128 0.000 0.000 -0.048 0.032 0.000 0.000 0.000 -0.048 0.190 0.000 -0.650 -0.295 0.000 0.713 0.226 0.000 0.000 0.029 -0.003 -0.007 0.021 -0.073 0.000 -0.295 -1.138 0.000 0.226 1.115 0.000 0.000 0.012 0.020 0.025 0.000 0.000 0.056 0.000 0.000 -0.048 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.040 0.000 0.000 0.032 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.009 0.000 -0.037 -0.015 0.000 0.029 0.012 0.000 0.000 0.005 -0.001 -0.001 -0.004 0.008 0.000 0.005 -0.026 0.000 -0.003 0.020 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.008 -0.026 0.000 -0.007 0.025 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130486 Edisp (eV): -9.52758 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127405.82736126715.37984************ 0.00000 -0.00000 711.45836 Hartree136414.73044136409.41389************ -0.00000 -0.00000 440.49819 E(xc) -2505.60619 -2509.43978 -2506.59109 0.00000 0.00000 2.14533 Local ************************254695.24266 0.00000 -0.00000 -1102.01454 n-local -683.14112 -691.94006 -680.64202 -0.00000 -0.00000 -2.79065 augment 154.50763 170.04641 155.94806 0.00000 -0.00000 -2.65369 Kinetic 10156.47567 10374.49221 10177.96370 0.00000 0.00000 -47.14016 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.70581 -11.20542 -8.35862 -0.00000 -0.00000 0.41344 ------------------------------------------------------------------------------------- Total -5.27662 -5.78818 -3.78361 0.00000 0.00000 -0.08372 in kB -2.19354 -2.40620 -1.57288 0.00000 0.00000 -0.03481 external pressure = -2.06 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.601E+02 -.252E-11 0.134E+04 0.596E+02 0.357E-13 -.133E+04 0.568E+00 0.000E+00 -.136E+01 -.317E-04 0.102E-11 0.391E-02 -.509E+02 0.404E-12 0.874E+03 0.504E+02 0.130E-13 -.871E+03 0.531E+00 0.000E+00 -.317E+01 0.158E-02 0.184E-11 0.313E-02 0.865E+02 -.659E+02 0.667E+03 -.867E+02 0.655E+02 -.664E+03 0.115E+00 0.424E+00 -.240E+01 0.124E-02 -.907E-03 0.105E-02 0.865E+02 0.659E+02 0.667E+03 -.867E+02 -.655E+02 -.664E+03 0.115E+00 -.424E+00 -.240E+01 0.124E-02 0.907E-03 0.105E-02 -.826E+02 0.471E-11 0.774E+03 0.823E+02 -.351E-13 -.773E+03 0.328E+00 0.000E+00 -.604E+00 -.130E-02 0.953E-12 0.711E-03 -.603E+02 0.183E-11 0.135E+04 0.590E+02 -.444E-14 -.134E+04 0.129E+01 0.000E+00 -.255E+01 0.141E-02 -.125E-11 0.316E-02 -.575E+01 -.440E+02 0.135E+04 0.689E+01 0.445E+02 -.135E+04 -.105E+01 -.438E+00 -.307E+01 0.111E-02 -.219E-02 0.330E-02 -.575E+01 0.440E+02 0.135E+04 0.689E+01 -.445E+02 -.135E+04 -.105E+01 0.438E+00 -.307E+01 0.111E-02 0.219E-02 0.330E-02 -.474E+01 0.212E+02 0.230E+03 0.445E+01 -.205E+02 -.229E+03 0.304E+00 -.649E+00 -.109E+01 -.646E-03 0.361E-03 0.679E-03 -.474E+01 -.212E+02 0.230E+03 0.445E+01 0.205E+02 -.229E+03 0.304E+00 0.649E+00 -.109E+01 -.646E-03 -.361E-03 0.679E-03 -.140E+02 0.629E+01 -.130E+03 0.139E+02 -.568E+01 0.132E+03 0.679E-01 -.607E+00 -.190E+01 0.494E-03 0.712E-03 -.507E-03 -.140E+02 -.629E+01 -.130E+03 0.139E+02 0.568E+01 0.132E+03 0.679E-01 0.607E+00 -.190E+01 0.494E-03 -.712E-03 -.507E-03 0.112E+02 -.996E-14 -.152E+03 -.116E+02 -.190E-13 0.153E+03 0.322E+00 0.000E+00 -.151E+01 -.297E-03 -.260E-12 -.120E-02 0.540E+01 -.443E-12 -.136E+03 -.504E+01 0.511E-14 0.137E+03 -.371E+00 0.000E+00 -.119E+01 0.131E-02 -.352E-12 -.119E-02 -.630E+00 0.199E+02 -.151E+03 0.373E+00 -.197E+02 0.153E+03 0.248E+00 -.151E+00 -.187E+01 -.338E-03 -.275E-03 -.115E-02 -.630E+00 -.199E+02 -.151E+03 0.373E+00 0.197E+02 0.153E+03 0.248E+00 0.151E+00 -.187E+01 -.338E-03 0.275E-03 -.115E-02 0.581E+01 0.268E+02 0.790E+02 -.603E+01 -.289E+02 -.749E+02 0.251E+00 0.205E+01 -.415E+01 -.202E-02 -.347E-03 -.328E-02 0.581E+01 -.268E+02 0.790E+02 -.603E+01 0.289E+02 -.749E+02 0.251E+00 -.205E+01 -.415E+01 -.202E-02 0.347E-03 -.328E-02 -.328E+01 0.133E+02 0.109E+03 0.455E+01 -.140E+02 -.109E+03 -.128E+01 0.670E+00 -.540E+00 0.447E-02 0.224E-02 -.617E-03 -.328E+01 -.133E+02 0.109E+03 0.455E+01 0.140E+02 -.109E+03 -.128E+01 -.670E+00 -.540E+00 0.447E-02 -.224E-02 -.617E-03 0.223E+02 0.433E+02 -.859E+03 -.207E+02 -.439E+02 0.866E+03 -.164E+01 0.514E+00 -.684E+01 0.806E-04 -.128E-02 -.415E-03 0.223E+02 -.433E+02 -.859E+03 -.207E+02 0.439E+02 0.866E+03 -.164E+01 -.514E+00 -.684E+01 0.806E-04 0.128E-02 -.415E-03 -.841E+01 0.160E+02 -.845E+03 0.920E+01 -.147E+02 0.853E+03 -.837E+00 -.133E+01 -.774E+01 0.251E-02 0.501E-02 -.413E-02 -.841E+01 -.160E+02 -.845E+03 0.920E+01 0.147E+02 0.853E+03 -.837E+00 0.133E+01 -.774E+01 0.251E-02 -.501E-02 -.413E-02 0.114E+02 0.245E-11 0.866E+03 -.113E+02 0.230E-13 -.866E+03 -.161E+00 0.000E+00 0.125E+00 -.873E-04 0.103E-11 0.127E-02 -.633E+02 0.205E-11 0.288E+03 0.634E+02 0.642E-14 -.287E+03 -.118E+00 0.000E+00 -.782E+00 -.393E-02 0.151E-11 0.292E-02 -.488E+02 -.546E+02 0.622E+03 0.492E+02 0.549E+02 -.621E+03 -.338E+00 -.231E+00 -.693E+00 0.275E-02 0.109E-02 0.204E-02 -.488E+02 0.546E+02 0.622E+03 0.492E+02 -.549E+02 -.621E+03 -.338E+00 0.231E+00 -.693E+00 0.275E-02 -.109E-02 0.204E-02 0.126E+02 0.130E-12 0.100E+04 -.121E+02 0.355E-14 -.100E+04 -.609E+00 0.000E+00 0.559E+00 -.327E-03 0.130E-12 0.217E-02 0.282E+02 -.208E-11 0.110E+04 -.287E+02 -.533E-14 -.110E+04 0.554E+00 0.000E+00 0.616E+00 0.115E-02 0.185E-11 0.445E-02 0.484E+02 -.327E+02 0.110E+04 -.489E+02 0.331E+02 -.110E+04 0.535E+00 -.399E+00 0.102E+01 0.231E-03 -.346E-02 0.436E-02 0.484E+02 0.327E+02 0.110E+04 -.489E+02 -.331E+02 -.110E+04 0.535E+00 0.399E+00 0.102E+01 0.231E-03 0.346E-02 0.436E-02 -.146E+03 -.134E+03 -.143E+03 0.172E+03 0.162E+03 0.161E+03 -.263E+02 -.281E+02 -.184E+02 0.814E-03 0.130E-02 -.353E-02 -.146E+03 0.134E+03 -.143E+03 0.172E+03 -.162E+03 0.161E+03 -.263E+02 0.281E+02 -.184E+02 0.814E-03 -.130E-02 -.353E-02 -.129E+03 0.245E+03 -.304E+02 0.156E+03 -.281E+03 0.363E+02 -.272E+02 0.357E+02 -.587E+01 -.292E-02 0.225E-02 -.225E-02 -.129E+03 -.245E+03 -.304E+02 0.156E+03 0.281E+03 0.363E+02 -.272E+02 -.357E+02 -.587E+01 -.292E-02 -.225E-02 -.225E-02 0.234E+03 0.659E+02 -.131E+03 -.276E+03 -.728E+02 0.147E+03 0.424E+02 0.689E+01 -.161E+02 -.541E-02 -.129E-02 -.531E-02 0.234E+03 -.659E+02 -.131E+03 -.276E+03 0.728E+02 0.147E+03 0.424E+02 -.689E+01 -.161E+02 -.541E-02 0.129E-02 -.531E-02 -.877E+02 -.200E+03 -.847E+02 0.102E+03 0.238E+03 0.963E+02 -.139E+02 -.381E+02 -.116E+02 0.491E-03 -.242E-02 -.535E-02 -.877E+02 0.200E+03 -.847E+02 0.102E+03 -.238E+03 0.963E+02 -.139E+02 0.381E+02 -.116E+02 0.491E-03 0.242E-02 -.535E-02 -.539E+02 0.216E+03 -.573E+02 0.606E+02 -.256E+03 0.684E+02 -.669E+01 0.403E+02 -.112E+02 0.101E-01 0.654E-02 0.172E-02 -.539E+02 -.216E+03 -.573E+02 0.606E+02 0.256E+03 0.684E+02 -.669E+01 -.403E+02 -.112E+02 0.101E-01 -.654E-02 0.172E-02 0.199E+03 -.394E+02 0.113E+02 -.236E+03 0.521E+02 -.413E+01 0.372E+02 -.126E+02 -.714E+01 0.842E-03 0.449E-03 -.426E-02 0.199E+03 0.394E+02 0.113E+02 -.236E+03 -.521E+02 -.413E+01 0.372E+02 0.126E+02 -.714E+01 0.842E-03 -.449E-03 -.426E-02 0.166E+02 -.185E+02 0.611E+03 -.219E+02 0.289E+02 -.643E+03 0.528E+01 -.103E+02 0.329E+02 -.217E-02 0.953E-03 0.153E-02 0.166E+02 0.185E+02 0.611E+03 -.219E+02 -.289E+02 -.643E+03 0.528E+01 0.103E+02 0.329E+02 -.217E-02 -.953E-03 0.153E-02 -.690E+02 0.174E+02 0.654E+03 0.770E+02 -.162E+02 -.695E+03 -.792E+01 -.119E+01 0.413E+02 0.227E-02 0.219E-02 0.325E-02 -.690E+02 -.174E+02 0.654E+03 0.770E+02 0.162E+02 -.695E+03 -.792E+01 0.119E+01 0.413E+02 0.227E-02 -.219E-02 0.325E-02 0.128E+03 0.635E-13 -.170E+03 -.916E+02 0.323E-14 0.185E+03 -.365E+02 0.000E+00 -.154E+02 0.521E-02 -.840E-12 -.347E-02 -.372E+02 0.433E+02 0.629E+03 0.595E+02 -.260E+02 -.635E+03 -.224E+02 -.173E+02 0.584E+01 -.513E-02 0.968E-02 0.820E-02 -.372E+02 -.433E+02 0.629E+03 0.595E+02 0.260E+02 -.635E+03 -.224E+02 0.173E+02 0.584E+01 -.513E-02 -.968E-02 0.820E-02 -.188E+03 -.112E+03 -.224E+03 0.211E+03 0.110E+03 0.260E+03 -.226E+02 0.248E+01 -.366E+02 -.288E-03 -.360E-02 0.478E-04 -.188E+03 0.112E+03 -.224E+03 0.211E+03 -.110E+03 0.260E+03 -.226E+02 -.248E+01 -.366E+02 -.288E-03 0.360E-02 0.478E-04 -.177E+02 0.157E+03 -.307E+03 -.114E+02 -.149E+03 0.332E+03 0.291E+02 -.737E+01 -.249E+02 -.157E-01 0.363E-02 -.112E-02 -.177E+02 -.157E+03 -.307E+03 -.114E+02 0.149E+03 0.332E+03 0.291E+02 0.737E+01 -.249E+02 -.157E-01 -.363E-02 -.112E-02 0.488E+02 0.678E+02 0.539E+03 -.590E+02 -.430E+02 -.555E+03 0.102E+02 -.248E+02 0.159E+02 -.354E-02 0.230E-02 -.848E-03 0.488E+02 -.678E+02 0.539E+03 -.590E+02 0.430E+02 -.555E+03 0.102E+02 0.248E+02 0.159E+02 -.354E-02 -.230E-02 -.848E-03 0.721E+02 -.250E+03 -.644E+03 -.821E+02 0.284E+03 0.632E+03 0.100E+02 -.344E+02 0.120E+02 -.824E-03 0.861E-02 -.694E-02 0.721E+02 0.250E+03 -.644E+03 -.821E+02 -.284E+03 0.632E+03 0.100E+02 0.344E+02 0.120E+02 -.824E-03 -.861E-02 -.694E-02 0.133E+03 0.288E+03 -.750E+03 -.149E+03 -.321E+03 0.744E+03 0.161E+02 0.336E+02 0.614E+01 -.453E-02 -.603E-02 -.539E-02 0.133E+03 -.288E+03 -.750E+03 -.149E+03 0.321E+03 0.744E+03 0.161E+02 -.336E+02 0.614E+01 -.453E-02 0.603E-02 -.539E-02 -.263E+03 0.219E+02 -.654E+03 0.299E+03 -.169E+02 0.641E+03 -.361E+02 -.501E+01 0.134E+02 0.943E-02 -.271E-02 -.213E-02 -.263E+03 -.219E+02 -.654E+03 0.299E+03 0.169E+02 0.641E+03 -.361E+02 0.501E+01 0.134E+02 0.943E-02 0.271E-02 -.213E-02 0.186E+03 -.196E+03 -.720E+03 -.207E+03 0.224E+03 0.712E+03 0.210E+02 -.278E+02 0.845E+01 -.346E-02 0.884E-05 0.266E-02 0.186E+03 0.196E+03 -.720E+03 -.207E+03 -.224E+03 0.712E+03 0.210E+02 0.278E+02 0.845E+01 -.346E-02 -.884E-05 0.266E-02 0.130E+03 0.221E+03 -.659E+03 -.147E+03 -.247E+03 0.648E+03 0.168E+02 0.265E+02 0.110E+02 0.230E-02 0.624E-02 -.657E-03 0.130E+03 -.221E+03 -.659E+03 -.147E+03 0.247E+03 0.648E+03 0.168E+02 -.265E+02 0.110E+02 0.230E-02 -.624E-02 -.657E-03 -.280E+03 0.568E+02 -.750E+03 0.320E+03 -.643E+02 0.746E+03 -.402E+02 0.751E+01 0.480E+01 0.595E-02 0.602E-02 -.683E-02 -.280E+03 -.568E+02 -.750E+03 0.320E+03 0.643E+02 0.746E+03 -.402E+02 -.751E+01 0.480E+01 0.595E-02 -.602E-02 -.683E-02 0.137E+01 0.487E+02 -.125E+04 0.307E+01 -.474E+02 0.131E+04 -.445E+01 -.130E+01 -.531E+02 0.175E-02 -.907E-03 -.321E-02 0.137E+01 -.487E+02 -.125E+04 0.307E+01 0.474E+02 0.131E+04 -.445E+01 0.130E+01 -.531E+02 0.175E-02 0.907E-03 -.321E-02 0.349E+02 0.195E+02 -.125E+04 -.426E+02 -.201E+02 0.130E+04 0.772E+01 0.681E+00 -.536E+02 0.292E-02 0.637E-02 -.660E-02 0.349E+02 -.195E+02 -.125E+04 -.426E+02 0.201E+02 0.130E+04 0.772E+01 -.681E+00 -.536E+02 0.292E-02 -.637E-02 -.660E-02 -.126E+03 0.157E-11 -.587E+03 0.949E+02 0.403E-13 0.569E+03 0.314E+02 0.000E+00 0.180E+02 -.313E-02 0.154E-12 0.490E-02 0.138E+03 0.963E-12 -.259E+03 -.103E+03 -.366E-13 0.268E+03 -.355E+02 0.000E+00 -.839E+01 -.246E-02 0.350E-12 -.385E-02 -.147E+03 -.722E-12 -.570E+03 0.116E+03 -.683E-14 0.559E+03 0.304E+02 0.000E+00 0.111E+02 0.747E-03 -.195E-12 -.659E-02 -.138E+01 -.646E+02 0.901E+03 -.674E+01 0.970E+02 -.907E+03 0.813E+01 -.324E+02 0.576E+01 0.622E-03 0.345E-03 0.400E-02 -.138E+01 0.646E+02 0.901E+03 -.674E+01 -.970E+02 -.907E+03 0.813E+01 0.324E+02 0.576E+01 0.622E-03 -.345E-03 0.400E-02 0.123E+03 -.129E+03 -.567E+03 -.122E+03 0.128E+03 0.529E+03 -.110E+01 0.104E+01 0.383E+02 -.994E-03 0.418E-02 -.263E-03 0.123E+03 0.129E+03 -.567E+03 -.122E+03 -.128E+03 0.529E+03 -.110E+01 -.104E+01 0.383E+02 -.994E-03 -.418E-02 -.263E-03 0.101E+03 0.165E+03 -.545E+03 -.109E+03 -.167E+03 0.510E+03 0.802E+01 0.120E+01 0.353E+02 -.200E-02 0.233E-02 -.576E-02 0.101E+03 -.165E+03 -.545E+03 -.109E+03 0.167E+03 0.510E+03 0.802E+01 -.120E+01 0.353E+02 -.200E-02 -.233E-02 -.576E-02 0.150E+02 0.624E+01 0.862E+03 0.572E+01 0.354E+01 -.838E+03 -.207E+02 -.977E+01 -.241E+02 0.360E-02 0.400E-03 0.600E-02 0.150E+02 -.624E+01 0.862E+03 0.572E+01 -.354E+01 -.838E+03 -.207E+02 0.977E+01 -.241E+02 0.360E-02 -.400E-03 0.600E-02 0.612E+02 0.212E-11 0.274E+03 -.382E+02 -.177E-14 -.242E+03 -.230E+02 0.000E+00 -.320E+02 0.499E-02 0.677E-12 -.315E-02 -.135E+03 -.248E-12 -.948E+03 0.140E+03 0.158E-14 0.908E+03 -.505E+01 0.000E+00 0.396E+02 0.204E-01 -.647E-12 0.571E-02 0.416E+02 0.363E-13 0.873E+02 -.435E+02 -.334E-14 -.956E+02 0.186E+01 0.000E+00 0.829E+01 0.354E-03 -.807E-13 -.511E-03 0.895E+02 -.132E-12 -.927E+02 -.966E+02 0.199E-14 0.974E+02 0.707E+01 0.000E+00 -.468E+01 -.312E-03 -.349E-13 -.432E-03 0.536E+02 0.963E+01 0.149E+03 -.594E+02 -.979E+01 -.153E+03 0.579E+01 0.147E+00 0.373E+01 -.265E-03 0.810E-03 0.935E-03 0.536E+02 -.963E+01 0.149E+03 -.594E+02 0.979E+01 -.153E+03 0.579E+01 -.147E+00 0.373E+01 -.265E-03 -.810E-03 0.935E-03 -.106E+01 0.529E+02 0.311E+02 0.871E+00 -.581E+02 -.259E+02 0.171E+00 0.522E+01 -.518E+01 -.522E-03 0.781E-03 0.692E-03 -.106E+01 -.529E+02 0.311E+02 0.871E+00 0.581E+02 -.259E+02 0.171E+00 -.522E+01 -.518E+01 -.522E-03 -.781E-03 0.692E-03 -.420E+02 -.688E+01 0.732E+02 0.447E+02 0.525E+01 -.808E+02 -.273E+01 0.168E+01 0.758E+01 0.193E-03 -.101E-03 -.143E-03 -.420E+02 0.688E+01 0.732E+02 0.447E+02 -.525E+01 -.808E+02 -.273E+01 -.168E+01 0.758E+01 0.193E-03 0.101E-03 -.143E-03 0.202E+02 -.445E+02 -.189E+02 -.273E+02 0.479E+02 0.184E+02 0.706E+01 -.339E+01 0.493E+00 0.765E-04 -.285E-03 -.297E-03 0.202E+02 0.445E+02 -.189E+02 -.273E+02 -.479E+02 0.184E+02 0.706E+01 0.339E+01 0.493E+00 0.765E-04 0.285E-03 -.297E-03 -.630E+02 0.267E+02 -.690E+02 0.708E+02 -.256E+02 0.709E+02 -.775E+01 -.107E+01 -.199E+01 -.775E-03 0.368E-03 -.327E-03 -.630E+02 -.267E+02 -.690E+02 0.708E+02 0.256E+02 0.709E+02 -.775E+01 0.107E+01 -.199E+01 -.775E-03 -.368E-03 -.327E-03 -.553E+01 0.510E+02 0.531E+02 0.497E+01 -.548E+02 -.605E+02 0.596E+00 0.377E+01 0.734E+01 -.128E-02 0.419E-03 -.156E-03 -.553E+01 -.510E+02 0.531E+02 0.497E+01 0.548E+02 -.605E+02 0.596E+00 -.377E+01 0.734E+01 -.128E-02 -.419E-03 -.156E-03 0.854E+01 0.886E+02 0.976E+02 -.860E+01 -.965E+02 -.989E+02 0.753E-01 0.786E+01 0.133E+01 -.239E-03 0.455E-03 0.876E-04 0.854E+01 -.886E+02 0.976E+02 -.860E+01 0.965E+02 -.989E+02 0.753E-01 -.786E+01 0.133E+01 -.239E-03 -.455E-03 0.876E-04 -.151E+02 0.266E+01 0.140E+02 0.186E+02 -.145E+01 -.801E+01 -.348E+01 -.123E+01 -.596E+01 0.545E-04 0.291E-03 0.434E-04 -.151E+02 -.266E+01 0.140E+02 0.186E+02 0.145E+01 -.801E+01 -.348E+01 0.123E+01 -.596E+01 0.545E-04 -.291E-03 0.434E-04 -.359E+02 -.474E-12 -.218E+03 0.368E+02 -.741E-15 0.226E+03 -.872E+00 0.000E+00 -.848E+01 0.629E-04 -.720E-13 -.549E-03 -.932E+02 -.166E-12 -.538E+02 0.101E+03 -.654E-14 0.502E+02 -.774E+01 0.000E+00 0.362E+01 0.163E-03 -.280E-13 -.241E-03 0.439E+02 -.343E-12 0.528E+02 -.467E+02 0.331E-15 -.604E+02 0.276E+01 0.000E+00 0.762E+01 -.225E-04 0.942E-13 -.497E-03 -.390E+02 -.584E-13 -.180E+03 0.399E+02 -.216E-14 0.187E+03 -.826E+00 0.000E+00 -.698E+01 0.712E-03 -.357E-13 -.264E-03 0.932E+02 -.181E-12 -.116E+03 -.999E+02 0.930E-15 0.121E+03 0.665E+01 0.000E+00 -.524E+01 -.305E-03 0.134E-12 -.494E-03 -.106E+03 -.218E-12 -.555E+02 0.114E+03 -.547E-14 0.520E+02 -.772E+01 0.000E+00 0.354E+01 0.294E-03 0.231E-14 -.582E-03 -.505E+02 0.220E+02 0.966E+02 0.556E+02 -.244E+02 -.928E+02 -.507E+01 0.235E+01 -.381E+01 -.700E-04 -.347E-04 0.322E-03 -.505E+02 -.220E+02 0.966E+02 0.556E+02 0.244E+02 -.928E+02 -.507E+01 -.235E+01 -.381E+01 -.700E-04 0.347E-04 0.322E-03 0.200E+02 0.491E+02 0.193E+03 -.221E+02 -.553E+02 -.197E+03 0.210E+01 0.611E+01 0.398E+01 -.405E-05 -.854E-04 0.508E-03 0.200E+02 -.491E+02 0.193E+03 -.221E+02 0.553E+02 -.197E+03 0.210E+01 -.611E+01 0.398E+01 -.405E-05 0.854E-04 0.508E-03 0.629E+02 -.192E+02 -.164E+03 -.696E+02 0.174E+02 0.168E+03 0.670E+01 0.188E+01 -.430E+01 -.117E-03 0.759E-04 -.367E-03 0.629E+02 0.192E+02 -.164E+03 -.696E+02 -.174E+02 0.168E+03 0.670E+01 -.188E+01 -.430E+01 -.117E-03 -.759E-04 -.367E-03 -.918E+01 -.466E+02 -.163E+03 0.149E+02 0.500E+02 0.167E+03 -.571E+01 -.342E+01 -.393E+01 -.681E-03 -.321E-04 -.517E-03 -.918E+01 0.466E+02 -.163E+03 0.149E+02 -.500E+02 0.167E+03 -.571E+01 0.342E+01 -.393E+01 -.681E-03 0.321E-04 -.517E-03 0.433E+02 0.151E+02 -.191E+03 -.478E+02 -.124E+02 0.198E+03 0.443E+01 -.268E+01 -.635E+01 -.511E-03 0.412E-03 -.391E-03 0.433E+02 -.151E+02 -.191E+03 -.478E+02 0.124E+02 0.198E+03 0.443E+01 0.268E+01 -.635E+01 -.511E-03 -.412E-03 -.391E-03 -.116E+02 0.499E+02 -.132E+03 0.172E+02 -.530E+02 0.135E+03 -.559E+01 0.317E+01 -.209E+01 -.244E-03 0.536E-03 -.500E-03 -.116E+02 -.499E+02 -.132E+03 0.172E+02 0.530E+02 0.135E+03 -.559E+01 -.317E+01 -.209E+01 -.244E-03 -.536E-03 -.500E-03 0.175E+02 0.696E+02 0.167E+03 -.188E+02 -.772E+02 -.169E+03 0.125E+01 0.757E+01 0.170E+01 0.723E-04 0.508E-05 0.614E-03 0.175E+02 -.696E+02 0.167E+03 -.188E+02 0.772E+02 -.169E+03 0.125E+01 -.757E+01 0.170E+01 0.723E-04 -.508E-05 0.614E-03 0.456E+02 -.368E+02 0.198E+03 -.500E+02 0.417E+02 -.202E+03 0.439E+01 -.489E+01 0.437E+01 0.158E-03 -.164E-03 0.709E-03 0.456E+02 0.368E+02 0.198E+03 -.500E+02 -.417E+02 -.202E+03 0.439E+01 0.489E+01 0.437E+01 0.158E-03 0.164E-03 0.709E-03 -.169E+02 0.400E-12 0.146E+03 0.197E+02 -.466E-14 -.153E+03 -.276E+01 0.000E+00 0.677E+01 0.144E-03 0.904E-13 0.408E-03 0.652E+02 0.496E-13 -.205E+03 -.728E+02 -.454E-14 0.209E+03 0.760E+01 0.000E+00 -.378E+01 0.787E-03 -.114E-12 0.770E-03 0.848E+02 0.177E-12 0.519E+02 -.931E+02 -.666E-15 -.525E+02 0.823E+01 0.000E+00 0.558E+00 0.184E-03 0.378E-13 -.287E-03 -.798E+02 0.492E-12 -.211E+03 0.860E+02 -.413E-15 0.217E+03 -.623E+01 0.000E+00 -.576E+01 0.909E-03 -.818E-13 -.685E-03 ----------------------------------------------------------------------------------------------- 0.659E+02 0.209E-10 0.129E+03 0.341E-12 0.359E-12 -.585E-11 -.659E+02 0.000E+00 -.129E+03 0.280E-01 -.595E-11 -.515E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.95644 8.02780 1.53290 -0.001890 0.000000 -0.000083 4.45893 8.02780 4.06955 0.001160 0.000000 0.003998 5.58721 13.20153 4.57144 -0.003216 0.004269 -0.001668 5.58721 2.85407 4.57144 -0.003216 -0.004269 -0.001668 0.02014 0.00000 4.20358 -0.000066 0.000000 -0.000151 3.41099 0.00000 1.34660 -0.003062 0.000000 0.000582 2.87396 4.94949 2.17772 -0.003044 -0.000560 0.001817 2.87396 11.10611 2.17772 -0.003044 0.000560 0.001817 8.87544 12.17439 3.26222 0.007077 -0.011154 -0.011443 8.87544 3.88121 3.26222 0.007077 0.011154 -0.011443 1.39981 12.19717 7.98097 -0.003888 0.000878 -0.000452 1.39981 3.85843 7.98097 -0.003888 -0.000878 -0.000452 8.39108 0.00000 8.23020 0.006902 0.000000 0.000652 3.45879 8.02780 7.96961 -0.002430 0.000000 0.002717 6.17163 11.79136 8.21049 0.002602 -0.005444 0.001698 6.17163 4.26424 8.21049 0.002602 0.005444 0.001698 8.53443 13.35066 6.15818 0.024008 -0.008262 0.019909 8.53443 2.70494 6.15818 0.024008 0.008262 0.019909 3.78963 10.75236 5.93754 -0.022623 0.007339 0.013985 3.78963 5.30324 5.93754 -0.022623 -0.007339 0.013985 8.52297 13.28421 9.90524 -0.001457 0.008809 -0.008873 8.52297 2.77139 9.90524 -0.001457 -0.008809 -0.008873 3.57103 10.76161 9.81408 -0.016806 -0.018320 0.002948 3.57103 5.29399 9.81408 -0.016806 0.018320 0.002948 1.38041 8.02780 2.76820 0.001151 0.000000 0.004437 7.55735 8.02780 4.89580 0.004015 0.000000 -0.000672 2.76349 14.11897 3.69366 -0.001479 -0.001341 -0.000541 2.76349 1.93663 3.69366 -0.001479 0.001341 -0.000541 6.44708 0.00000 2.00717 0.002420 0.000000 -0.001239 0.40612 0.00000 1.02526 -0.003915 0.000000 -0.006154 5.69152 5.71313 1.17258 0.000618 0.004048 -0.003291 5.69152 10.34247 1.17258 0.000618 -0.004048 -0.003291 4.76702 11.64461 6.59782 0.007745 -0.009323 -0.002642 4.76702 4.41099 6.59782 0.007745 0.009323 -0.002642 9.50280 12.28260 6.44711 0.007396 -0.000965 -0.005894 9.50280 3.77300 6.44711 0.007396 0.000965 -0.005894 7.19611 13.04419 6.66413 -0.022037 0.001634 -0.002285 7.19611 3.01141 6.66413 -0.022037 -0.001634 -0.002285 9.02952 14.68056 6.61217 -0.000233 0.000296 -0.016865 9.02952 1.37504 6.61217 -0.000233 -0.000296 -0.016865 3.94535 9.35344 6.39154 0.007616 -0.003842 -0.003114 3.94535 6.70216 6.39154 0.007616 0.003842 -0.003114 2.38822 11.24166 6.19137 -0.004185 0.003076 0.000935 2.38822 4.81394 6.19137 -0.004185 -0.003076 0.000935 8.42327 13.47564 4.63062 -0.005370 0.016591 0.013453 8.42327 2.57996 4.63062 -0.005370 -0.016591 0.013453 4.03764 10.78429 4.45854 0.010736 -0.002125 -0.006208 4.03764 5.27131 4.45854 0.010736 0.002125 -0.006208 1.47524 8.02780 7.12978 0.004239 0.000000 0.008641 7.81054 10.48446 3.18715 -0.001482 -0.009140 -0.007612 7.81054 5.57114 3.18715 -0.001482 0.009140 -0.007612 2.08918 14.03491 7.10967 0.003867 0.001734 0.002977 2.08918 2.02069 7.10967 0.003867 -0.001734 0.002977 7.32863 10.12249 7.51268 -0.009868 0.005038 0.010590 7.32863 5.93311 7.51268 -0.009868 -0.005038 0.010590 0.80792 10.99466 4.00957 0.000276 0.001491 0.001168 0.80792 5.06094 4.00957 0.000276 -0.001491 0.001168 2.98255 11.99380 9.15629 0.003078 0.005746 0.003242 2.98255 4.06180 9.15629 0.003078 -0.005746 0.003242 7.74973 12.06926 9.43712 -0.005477 -0.004106 0.005738 7.74973 3.98634 9.43712 -0.005477 0.004106 0.005738 0.24487 13.24590 9.21202 0.012941 -0.004463 0.003447 0.24487 2.80970 9.21202 0.012941 0.004463 0.003447 7.77327 14.50738 9.37872 -0.003490 -0.001073 0.007962 7.77327 1.54822 9.37872 -0.003490 0.001073 0.007962 2.85579 9.56844 9.14726 0.006056 0.001098 -0.000315 2.85579 6.48716 9.14726 0.006056 -0.001098 -0.000315 5.00777 10.70526 9.42546 0.013893 0.005890 -0.004799 5.00777 5.35034 9.42546 0.013893 -0.005890 -0.004799 8.64201 13.32998 11.33974 -0.002121 0.002565 -0.009994 8.64201 2.72562 11.33974 -0.002121 -0.002565 -0.009994 3.36331 10.74307 11.23537 0.003520 -0.001630 -0.004463 3.36331 5.31253 11.23537 0.003520 0.001630 -0.004463 5.35867 8.02780 8.67724 -0.006007 0.000000 -0.000999 6.51199 0.00000 7.33170 -0.000352 0.000000 -0.000857 0.74167 0.00000 8.82185 -0.000801 0.000000 0.000982 0.58513 2.95821 2.00662 -0.001431 -0.001124 0.002112 0.58513 13.09739 2.00662 -0.001431 0.001124 0.002112 5.28567 13.62185 8.71278 0.000059 -0.005604 -0.000300 5.28567 2.43375 8.71278 0.000059 0.005604 -0.000300 0.43113 10.39424 8.63633 -0.000389 0.002542 -0.002571 0.43113 5.66136 8.63633 -0.000389 -0.002542 -0.002571 7.28096 3.11970 2.07465 0.005380 -0.001918 0.004909 7.28096 12.93590 2.07465 0.005380 0.001918 0.004909 5.33157 0.00000 4.82222 0.003863 0.000000 0.001186 0.90653 0.00000 11.40743 0.009916 0.000000 0.022120 1.24008 8.02780 6.19000 -0.009930 0.000000 -0.000520 0.64967 8.02780 7.64261 -0.000845 0.000000 -0.001246 6.95953 10.44582 2.64373 0.007233 0.003455 0.006406 6.95953 5.60978 2.64373 0.007233 -0.003455 0.006406 7.77121 9.76642 3.88071 0.002905 0.002006 -0.002183 7.77121 6.28918 3.88071 0.002905 -0.002006 -0.002183 2.38871 13.84486 6.19860 0.000427 -0.003245 -0.002008 2.38871 2.21074 6.19860 0.000427 0.003245 -0.002008 1.19939 14.45705 7.01180 -0.001824 0.000611 0.000710 1.19939 1.59855 7.01180 -0.001824 -0.000611 0.000710 8.28262 10.24213 7.72853 0.016852 0.006077 0.002094 8.28262 5.81347 7.72853 0.016852 -0.006077 0.002094 7.28134 9.68358 6.64327 0.008499 -0.001378 -0.010349 7.28134 6.37202 6.64327 0.008499 0.001378 -0.010349 0.80470 10.02169 3.85492 0.001399 0.007444 0.004428 0.80470 6.03391 3.85492 0.001399 -0.007444 0.004428 1.32115 11.15015 4.87016 -0.002949 -0.003194 -0.002685 1.32115 4.90545 4.87016 -0.002949 0.003194 -0.002685 5.47922 8.02780 9.64104 0.002368 0.000000 -0.007657 6.24246 8.02780 8.28056 0.005071 0.000000 -0.007812 6.16223 0.00000 6.41569 -0.004920 0.000000 0.006481 0.87655 0.00000 9.82166 0.004194 0.000000 0.001558 5.73767 0.00000 7.91854 -0.000784 0.000000 -0.005279 1.62394 0.00000 8.42283 -0.002614 0.000000 0.003573 1.34325 2.59901 2.57672 -0.003899 0.001809 -0.004647 1.34325 13.45659 2.57672 -0.003899 -0.001809 -0.004647 0.31271 2.14649 1.49513 -0.000169 0.000248 -0.000810 0.31271 13.90911 1.49513 -0.000169 -0.000248 -0.000810 4.49911 13.40647 9.25866 -0.004818 -0.003314 -0.000066 4.49911 2.64913 9.25866 -0.004818 0.003314 -0.000066 6.00149 14.05741 9.24624 0.001137 -0.001102 -0.000553 6.00149 1.99819 9.24624 0.001137 0.001102 -0.000553 9.52044 10.70745 9.41290 -0.001698 0.002340 0.003618 9.52044 5.34815 9.41290 -0.001698 -0.002340 0.003618 1.27233 9.92833 8.97078 0.002490 -0.002279 0.000702 1.27233 6.12727 8.97078 0.002490 0.002279 0.000702 7.10799 2.17313 1.84427 -0.004452 -0.007523 0.001717 7.10799 13.88247 1.84427 -0.004452 0.007523 0.001717 6.72260 3.71416 1.51734 -0.005289 0.004995 -0.001913 6.72260 12.34144 1.51734 -0.005289 -0.004995 -0.001913 5.68414 0.00000 3.88679 -0.000620 0.000000 0.005113 0.04965 0.00000 11.86594 -0.012013 0.000000 -0.006020 4.35798 0.00000 4.73460 -0.009406 0.000000 0.003092 1.60230 0.00000 12.08168 -0.033874 0.000000 -0.022485 ----------------------------------------------------------------------------------- total drift: -0.017905 0.000000 0.007312 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4815569596 eV energy without entropy= -680.4815569596 energy(sigma->0) = -680.48155696 d Force = 0.3602937E-04[-0.728E-05, 0.793E-04] d Energy = 0.3095882E-04 0.507E-05 d Force = 0.9421994E-01[ 0.942E-01, 0.942E-01] d Ewald = 0.9421940E-01 0.539E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1094952E-05 (-0.2656279E-02) number of electron 559.9999997 magnetization augmentation part 34.9627477 magnetization free energy = -0.670953977454E+03 energy without entropy= -0.670953977454E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4832184E-04 (-0.5983829E-04) number of electron 559.9999997 magnetization augmentation part 34.9628924 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0403 1.0403 free energy = -0.670954025776E+03 energy without entropy= -0.670954025776E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4762391E-05 (-0.1566663E-05) number of electron 559.9999997 magnetization augmentation part 34.9628924 magnetization free energy = -0.670954021013E+03 energy without entropy= -0.670954021013E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1025 2 -39.8122 3 -39.5784 4 -39.5784 5 -39.9219 6 -40.5812 7 -40.4909 8 -40.4909 9 -44.2042 10 -44.2042 11 -42.4081 12 -42.4081 13 -42.3409 14 -42.3798 15 -42.3206 16 -42.3206 17 -99.0796 18 -99.0796 19 -98.7295 20 -98.7295 21 -97.1048 22 -97.1048 23 -97.2269 24 -97.2269 25 -98.1587 26 -98.3639 27 -98.1834 28 -98.1834 29 -98.0958 30 -97.5058 31 -98.1287 32 -98.1287 33 -78.2760 34 -78.2760 35 -78.5313 36 -78.5313 37 -78.5197 38 -78.5197 39 -78.6924 40 -78.6924 41 -78.2782 42 -78.2782 43 -78.4075 44 -78.4075 45 -78.9778 46 -78.9778 47 -78.2547 48 -78.2547 49 -79.3960 50 -80.2926 51 -80.2926 52 -78.9220 53 -78.9220 54 -79.0034 55 -79.0034 56 -79.9828 57 -79.9828 58 -77.0391 59 -77.0391 60 -76.8789 61 -76.8789 62 -76.8322 63 -76.8322 64 -76.9890 65 -76.9890 66 -77.2136 67 -77.2136 68 -76.9432 69 -76.9432 70 -76.1876 71 -76.1876 72 -76.2934 73 -76.2934 74 -78.5358 75 -78.6481 76 -77.9803 77 -80.2089 78 -80.2089 79 -78.1379 80 -78.1379 81 -78.5410 82 -78.5410 83 -80.3667 84 -80.3667 85 -79.5723 86 -77.9131 87 -43.4524 88 -43.2294 89 -43.3072 90 -43.3072 91 -43.5221 92 -43.5221 93 -42.7819 94 -42.7819 95 -42.4290 96 -42.4290 97 -42.3951 98 -42.3951 99 -42.8940 100 -42.8940 101 -43.6352 102 -43.6352 103 -42.6368 104 -42.6368 105 -42.3540 106 -42.4927 107 -42.3595 108 -40.8543 109 -42.5877 110 -42.2740 111 -43.2180 112 -43.2180 113 -43.4004 114 -43.4004 115 -41.7158 116 -41.7158 117 -41.4447 118 -41.4447 119 -42.1711 120 -42.1711 121 -41.3475 122 -41.3475 123 -43.6939 124 -43.6939 125 -43.7869 126 -43.7869 127 -42.9027 128 -41.7037 129 -43.4464 130 -41.9926 E-fermi : -2.6599 XC(G=0): -3.8808 alpha+bet : -3.0568 Fermi energy: -2.6598842292 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8028 2.00000 2 -33.2962 2.00000 3 -33.2131 2.00000 4 -33.2131 2.00000 5 -32.6377 2.00000 6 -32.5388 2.00000 7 -32.3212 2.00000 8 -32.3208 2.00000 9 -27.5123 2.00000 10 -27.5052 2.00000 11 -27.0980 2.00000 12 -27.0898 2.00000 13 -25.5849 2.00000 14 -25.5786 2.00000 15 -25.4515 2.00000 16 -25.4459 2.00000 17 -24.9983 2.00000 18 -24.9964 2.00000 19 -24.7858 2.00000 20 -24.7827 2.00000 21 -24.7548 2.00000 22 -24.7530 2.00000 23 -24.4996 2.00000 24 -24.4979 2.00000 25 -24.2463 2.00000 26 -24.1127 2.00000 27 -23.7454 2.00000 28 -23.7150 2.00000 29 -23.6826 2.00000 30 -23.6668 2.00000 31 -23.4055 2.00000 32 -23.3518 2.00000 33 -23.3395 2.00000 34 -23.3122 2.00000 35 -23.3089 2.00000 36 -23.2610 2.00000 37 -23.2022 2.00000 38 -23.1866 2.00000 39 -23.1009 2.00000 40 -23.0937 2.00000 41 -23.0220 2.00000 42 -22.9628 2.00000 43 -22.8984 2.00000 44 -22.8809 2.00000 45 -22.8343 2.00000 46 -22.7617 2.00000 47 -22.7582 2.00000 48 -22.7423 2.00000 49 -22.7367 2.00000 50 -22.3889 2.00000 51 -21.5114 2.00000 52 -21.5013 2.00000 53 -21.4247 2.00000 54 -21.4199 2.00000 55 -21.3768 2.00000 56 -21.3559 2.00000 57 -21.3277 2.00000 58 -21.3131 2.00000 59 -21.2676 2.00000 60 -21.2559 2.00000 61 -21.2394 2.00000 62 -21.2247 2.00000 63 -17.9935 2.00000 64 -17.8850 2.00000 65 -17.8164 2.00000 66 -17.7810 2.00000 67 -17.7659 2.00000 68 -17.6688 2.00000 69 -17.6506 2.00000 70 -17.3200 2.00000 71 -17.2431 2.00000 72 -17.1734 2.00000 73 -17.1486 2.00000 74 -16.8236 2.00000 75 -16.7777 2.00000 76 -16.7564 2.00000 77 -16.7305 2.00000 78 -16.7151 2.00000 79 -16.7063 2.00000 80 -16.6428 2.00000 81 -16.6412 2.00000 82 -16.5368 2.00000 83 -16.1642 2.00000 84 -16.1536 2.00000 85 -16.0721 2.00000 86 -16.0653 2.00000 87 -16.0389 2.00000 88 -16.0203 2.00000 89 -15.8831 2.00000 90 -15.8659 2.00000 91 -15.8444 2.00000 92 -15.8363 2.00000 93 -15.8256 2.00000 94 -15.8203 2.00000 95 -13.4773 2.00000 96 -13.3212 2.00000 97 -13.1984 2.00000 98 -13.1177 2.00000 99 -12.9963 2.00000 100 -12.8197 2.00000 101 -12.6453 2.00000 102 -12.5492 2.00000 103 -12.4052 2.00000 104 -12.3566 2.00000 105 -12.2342 2.00000 106 -12.2196 2.00000 107 -12.1923 2.00000 108 -12.0336 2.00000 109 -11.8407 2.00000 110 -11.8354 2.00000 111 -11.7399 2.00000 112 -11.6750 2.00000 113 -11.6647 2.00000 114 -11.6030 2.00000 115 -11.5415 2.00000 116 -11.3446 2.00000 117 -11.3191 2.00000 118 -11.1655 2.00000 119 -11.0933 2.00000 120 -11.0240 2.00000 121 -10.9642 2.00000 122 -10.9526 2.00000 123 -10.8910 2.00000 124 -10.8465 2.00000 125 -10.7599 2.00000 126 -10.7502 2.00000 127 -10.7005 2.00000 128 -10.6568 2.00000 129 -10.5876 2.00000 130 -10.5817 2.00000 131 -10.4949 2.00000 132 -10.4077 2.00000 133 -10.3873 2.00000 134 -10.2043 2.00000 135 -10.1612 2.00000 136 -10.0960 2.00000 137 -10.0805 2.00000 138 -10.0440 2.00000 139 -9.9526 2.00000 140 -9.9234 2.00000 141 -9.6924 2.00000 142 -9.6550 2.00000 143 -9.5476 2.00000 144 -9.4165 2.00000 145 -9.3709 2.00000 146 -9.3701 2.00000 147 -9.3434 2.00000 148 -9.2763 2.00000 149 -9.2487 2.00000 150 -8.9870 2.00000 151 -8.9696 2.00000 152 -8.9091 2.00000 153 -8.8940 2.00000 154 -8.7020 2.00000 155 -8.4003 2.00000 156 -8.3619 2.00000 157 -8.3441 2.00000 158 -8.3176 2.00000 159 -8.2182 2.00000 160 -8.1658 2.00000 161 -8.0538 2.00000 162 -8.0073 2.00000 163 -7.9652 2.00000 164 -7.9028 2.00000 165 -7.8957 2.00000 166 -7.8370 2.00000 167 -7.8034 2.00000 168 -7.7704 2.00000 169 -7.7400 2.00000 170 -7.6651 2.00000 171 -7.6628 2.00000 172 -7.5793 2.00000 173 -7.5052 2.00000 174 -7.4515 2.00000 175 -7.4433 2.00000 176 -7.3315 2.00000 177 -7.3262 2.00000 178 -7.2846 2.00000 179 -7.2828 2.00000 180 -7.2408 2.00000 181 -7.2254 2.00000 182 -7.1961 2.00000 183 -7.1761 2.00000 184 -7.1049 2.00000 185 -7.0651 2.00000 186 -7.0638 2.00000 187 -7.0016 2.00000 188 -6.9813 2.00000 189 -6.9288 2.00000 190 -6.9054 2.00000 191 -6.8981 2.00000 192 -6.8336 2.00000 193 -6.7566 2.00000 194 -6.7023 2.00000 195 -6.6967 2.00000 196 -6.6428 2.00000 197 -6.6078 2.00000 198 -6.5339 2.00000 199 -6.4513 2.00000 200 -6.4371 2.00000 201 -6.4128 2.00000 202 -6.3365 2.00000 203 -6.2406 2.00000 204 -6.2184 2.00000 205 -6.1945 2.00000 206 -6.1242 2.00000 207 -6.1116 2.00000 208 -6.0835 2.00000 209 -6.0774 2.00000 210 -6.0607 2.00000 211 -6.0482 2.00000 212 -6.0250 2.00000 213 -6.0117 2.00000 214 -6.0076 2.00000 215 -6.0050 2.00000 216 -5.9754 2.00000 217 -5.9488 2.00000 218 -5.9319 2.00000 219 -5.9080 2.00000 220 -5.8827 2.00000 221 -5.8774 2.00000 222 -5.8753 2.00000 223 -5.8177 2.00000 224 -5.8092 2.00000 225 -5.7792 2.00000 226 -5.7757 2.00000 227 -5.7584 2.00000 228 -5.7294 2.00000 229 -5.6960 2.00000 230 -5.6840 2.00000 231 -5.6554 2.00000 232 -5.6381 2.00000 233 -5.6237 2.00000 234 -5.5408 2.00000 235 -5.5212 2.00000 236 -5.4657 2.00000 237 -5.4155 2.00000 238 -5.3173 2.00000 239 -5.2904 2.00000 240 -5.2584 2.00000 241 -5.2166 2.00000 242 -5.1892 2.00000 243 -5.1598 2.00000 244 -5.1498 2.00000 245 -5.1360 2.00000 246 -5.1024 2.00000 247 -5.0913 2.00000 248 -5.0824 2.00000 249 -5.0628 2.00000 250 -5.0419 2.00000 251 -5.0180 2.00000 252 -5.0144 2.00000 253 -4.9996 2.00000 254 -4.9890 2.00000 255 -4.9642 2.00000 256 -4.9261 2.00000 257 -4.8759 2.00000 258 -4.8251 2.00000 259 -4.8089 2.00000 260 -4.7867 2.00000 261 -4.7850 2.00000 262 -4.7402 2.00000 263 -4.7286 2.00000 264 -4.7042 2.00000 265 -4.6792 2.00000 266 -4.5762 2.00000 267 -4.4589 2.00000 268 -4.3192 2.00000 269 -3.9133 2.00000 270 -3.7415 2.00000 271 -3.6042 2.00000 272 -3.4655 2.00000 273 -3.1550 2.00000 274 -3.1007 2.00000 275 -3.0968 2.00000 276 -3.0695 2.00000 277 -3.0267 2.00000 278 -2.9452 2.00000 279 -2.9207 2.00000 280 -2.9009 2.00000 281 -0.5600 0.00000 282 0.2217 0.00000 283 0.2594 0.00000 284 0.6989 0.00000 285 1.1249 0.00000 286 1.1824 0.00000 287 1.2011 0.00000 288 1.3661 0.00000 289 1.4640 0.00000 290 1.5530 0.00000 291 1.7339 0.00000 292 1.7644 0.00000 293 1.8147 0.00000 294 1.8574 0.00000 295 1.9836 0.00000 296 2.0504 0.00000 297 2.0935 0.00000 298 2.1829 0.00000 299 2.2405 0.00000 300 2.2607 0.00000 301 2.3561 0.00000 302 2.3860 0.00000 303 2.4403 0.00000 304 2.4804 0.00000 305 2.5830 0.00000 306 2.6395 0.00000 307 2.6981 0.00000 308 2.7806 0.00000 309 2.7930 0.00000 310 2.8043 0.00000 311 2.8560 0.00000 312 2.8753 0.00000 313 2.9089 0.00000 314 2.9642 0.00000 315 3.0549 0.00000 316 3.0577 0.00000 317 3.1412 0.00000 318 3.1728 0.00000 319 3.1872 0.00000 320 3.1981 0.00000 321 3.2904 0.00000 322 3.2926 0.00000 323 3.3418 0.00000 324 3.3820 0.00000 325 3.4235 0.00000 326 3.4235 0.00000 327 3.5070 0.00000 328 3.5103 0.00000 329 3.5501 0.00000 330 3.5523 0.00000 331 3.6086 0.00000 332 3.6729 0.00000 333 3.6751 0.00000 334 3.7260 0.00000 335 3.7268 0.00000 336 3.7599 0.00000 337 3.7889 0.00000 338 3.8334 0.00000 339 3.8815 0.00000 340 3.8919 0.00000 341 3.9415 0.00000 342 3.9438 0.00000 343 3.9834 0.00000 344 4.0174 0.00000 345 4.0253 0.00000 346 4.0460 0.00000 347 4.0578 0.00000 348 4.0886 0.00000 349 4.1241 0.00000 350 4.1411 0.00000 351 4.1759 0.00000 352 4.1802 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8028 2.00000 2 -33.2962 2.00000 3 -33.2131 2.00000 4 -33.2131 2.00000 5 -32.6377 2.00000 6 -32.5388 2.00000 7 -32.3212 2.00000 8 -32.3208 2.00000 9 -27.5122 2.00000 10 -27.5051 2.00000 11 -27.0982 2.00000 12 -27.0900 2.00000 13 -25.5843 2.00000 14 -25.5780 2.00000 15 -25.4522 2.00000 16 -25.4465 2.00000 17 -24.9984 2.00000 18 -24.9965 2.00000 19 -24.7859 2.00000 20 -24.7828 2.00000 21 -24.7549 2.00000 22 -24.7530 2.00000 23 -24.4992 2.00000 24 -24.4975 2.00000 25 -24.2463 2.00000 26 -24.1127 2.00000 27 -23.7448 2.00000 28 -23.7145 2.00000 29 -23.6850 2.00000 30 -23.6687 2.00000 31 -23.4049 2.00000 32 -23.3508 2.00000 33 -23.3370 2.00000 34 -23.3130 2.00000 35 -23.3078 2.00000 36 -23.2606 2.00000 37 -23.2023 2.00000 38 -23.1868 2.00000 39 -23.0985 2.00000 40 -23.0925 2.00000 41 -23.0221 2.00000 42 -22.9639 2.00000 43 -22.9008 2.00000 44 -22.8824 2.00000 45 -22.8341 2.00000 46 -22.7612 2.00000 47 -22.7575 2.00000 48 -22.7432 2.00000 49 -22.7376 2.00000 50 -22.3889 2.00000 51 -21.5089 2.00000 52 -21.4990 2.00000 53 -21.4157 2.00000 54 -21.4134 2.00000 55 -21.3776 2.00000 56 -21.3538 2.00000 57 -21.3371 2.00000 58 -21.3223 2.00000 59 -21.2690 2.00000 60 -21.2578 2.00000 61 -21.2394 2.00000 62 -21.2249 2.00000 63 -17.9967 2.00000 64 -17.8850 2.00000 65 -17.8166 2.00000 66 -17.7750 2.00000 67 -17.7662 2.00000 68 -17.6795 2.00000 69 -17.6562 2.00000 70 -17.3196 2.00000 71 -17.2428 2.00000 72 -17.1476 2.00000 73 -17.1417 2.00000 74 -16.8236 2.00000 75 -16.7775 2.00000 76 -16.7563 2.00000 77 -16.7298 2.00000 78 -16.7153 2.00000 79 -16.7079 2.00000 80 -16.6417 2.00000 81 -16.6406 2.00000 82 -16.5572 2.00000 83 -16.1633 2.00000 84 -16.1542 2.00000 85 -16.0724 2.00000 86 -16.0668 2.00000 87 -16.0395 2.00000 88 -16.0202 2.00000 89 -15.8823 2.00000 90 -15.8663 2.00000 91 -15.8443 2.00000 92 -15.8344 2.00000 93 -15.8264 2.00000 94 -15.8205 2.00000 95 -13.4284 2.00000 96 -13.2711 2.00000 97 -13.1891 2.00000 98 -13.1218 2.00000 99 -13.0565 2.00000 100 -12.9021 2.00000 101 -12.6417 2.00000 102 -12.5487 2.00000 103 -12.4019 2.00000 104 -12.3540 2.00000 105 -12.2361 2.00000 106 -12.2194 2.00000 107 -12.1931 2.00000 108 -12.0313 2.00000 109 -11.8733 2.00000 110 -11.8629 2.00000 111 -11.7567 2.00000 112 -11.6619 2.00000 113 -11.6286 2.00000 114 -11.5314 2.00000 115 -11.5257 2.00000 116 -11.3355 2.00000 117 -11.3252 2.00000 118 -11.1932 2.00000 119 -11.1039 2.00000 120 -11.0643 2.00000 121 -10.9342 2.00000 122 -10.9044 2.00000 123 -10.8996 2.00000 124 -10.8495 2.00000 125 -10.7950 2.00000 126 -10.7927 2.00000 127 -10.7398 2.00000 128 -10.6556 2.00000 129 -10.5753 2.00000 130 -10.5674 2.00000 131 -10.4417 2.00000 132 -10.4095 2.00000 133 -10.3727 2.00000 134 -10.1683 2.00000 135 -10.1558 2.00000 136 -10.0920 2.00000 137 -10.0861 2.00000 138 -10.0467 2.00000 139 -9.9653 2.00000 140 -9.9189 2.00000 141 -9.7117 2.00000 142 -9.6777 2.00000 143 -9.5573 2.00000 144 -9.4187 2.00000 145 -9.4082 2.00000 146 -9.3483 2.00000 147 -9.3213 2.00000 148 -9.2749 2.00000 149 -9.1366 2.00000 150 -9.0376 2.00000 151 -8.9802 2.00000 152 -8.9475 2.00000 153 -8.8877 2.00000 154 -8.6777 2.00000 155 -8.4476 2.00000 156 -8.4045 2.00000 157 -8.3706 2.00000 158 -8.2992 2.00000 159 -8.2121 2.00000 160 -8.1625 2.00000 161 -7.9911 2.00000 162 -7.9874 2.00000 163 -7.9620 2.00000 164 -7.9576 2.00000 165 -7.9180 2.00000 166 -7.8385 2.00000 167 -7.7691 2.00000 168 -7.7626 2.00000 169 -7.7305 2.00000 170 -7.6441 2.00000 171 -7.6377 2.00000 172 -7.5669 2.00000 173 -7.4952 2.00000 174 -7.4847 2.00000 175 -7.4720 2.00000 176 -7.4084 2.00000 177 -7.3904 2.00000 178 -7.2827 2.00000 179 -7.2328 2.00000 180 -7.2132 2.00000 181 -7.1721 2.00000 182 -7.1544 2.00000 183 -7.1200 2.00000 184 -7.0807 2.00000 185 -7.0560 2.00000 186 -7.0455 2.00000 187 -7.0236 2.00000 188 -6.9387 2.00000 189 -6.9365 2.00000 190 -6.8878 2.00000 191 -6.8856 2.00000 192 -6.8178 2.00000 193 -6.8164 2.00000 194 -6.7168 2.00000 195 -6.7150 2.00000 196 -6.6894 2.00000 197 -6.6618 2.00000 198 -6.5313 2.00000 199 -6.4457 2.00000 200 -6.4081 2.00000 201 -6.3534 2.00000 202 -6.3065 2.00000 203 -6.2759 2.00000 204 -6.2184 2.00000 205 -6.1876 2.00000 206 -6.1464 2.00000 207 -6.1069 2.00000 208 -6.0809 2.00000 209 -6.0505 2.00000 210 -6.0463 2.00000 211 -6.0284 2.00000 212 -6.0222 2.00000 213 -6.0160 2.00000 214 -6.0016 2.00000 215 -5.9885 2.00000 216 -5.9879 2.00000 217 -5.9716 2.00000 218 -5.9576 2.00000 219 -5.9223 2.00000 220 -5.9087 2.00000 221 -5.8650 2.00000 222 -5.8631 2.00000 223 -5.8474 2.00000 224 -5.8087 2.00000 225 -5.7894 2.00000 226 -5.7752 2.00000 227 -5.7630 2.00000 228 -5.7512 2.00000 229 -5.7081 2.00000 230 -5.6864 2.00000 231 -5.6796 2.00000 232 -5.6236 2.00000 233 -5.6114 2.00000 234 -5.5038 2.00000 235 -5.4906 2.00000 236 -5.4615 2.00000 237 -5.4011 2.00000 238 -5.3398 2.00000 239 -5.2817 2.00000 240 -5.2731 2.00000 241 -5.1985 2.00000 242 -5.1930 2.00000 243 -5.1710 2.00000 244 -5.1577 2.00000 245 -5.1543 2.00000 246 -5.1171 2.00000 247 -5.1157 2.00000 248 -5.1000 2.00000 249 -5.0812 2.00000 250 -5.0508 2.00000 251 -5.0472 2.00000 252 -5.0147 2.00000 253 -5.0140 2.00000 254 -4.9608 2.00000 255 -4.9213 2.00000 256 -4.9152 2.00000 257 -4.8821 2.00000 258 -4.8753 2.00000 259 -4.8200 2.00000 260 -4.7972 2.00000 261 -4.7755 2.00000 262 -4.7476 2.00000 263 -4.7303 2.00000 264 -4.7073 2.00000 265 -4.6872 2.00000 266 -4.5730 2.00000 267 -4.4577 2.00000 268 -4.3218 2.00000 269 -3.8665 2.00000 270 -3.7022 2.00000 271 -3.6437 2.00000 272 -3.5049 2.00000 273 -3.1575 2.00000 274 -3.1005 2.00000 275 -3.0973 2.00000 276 -3.0745 2.00000 277 -3.0084 2.00000 278 -2.9351 2.00000 279 -2.9344 2.00000 280 -2.9112 2.00000 281 -0.0684 0.00000 282 -0.0371 0.00000 283 0.5479 0.00000 284 0.7207 0.00000 285 0.7521 0.00000 286 0.9043 0.00000 287 0.9286 0.00000 288 1.2288 0.00000 289 1.6160 0.00000 290 1.7104 0.00000 291 1.7284 0.00000 292 1.7768 0.00000 293 1.8695 0.00000 294 1.8961 0.00000 295 1.9818 0.00000 296 2.0863 0.00000 297 2.1221 0.00000 298 2.1491 0.00000 299 2.2296 0.00000 300 2.3534 0.00000 301 2.3764 0.00000 302 2.4265 0.00000 303 2.5163 0.00000 304 2.5609 0.00000 305 2.5923 0.00000 306 2.6385 0.00000 307 2.6932 0.00000 308 2.6982 0.00000 309 2.7772 0.00000 310 2.7995 0.00000 311 2.8343 0.00000 312 2.8953 0.00000 313 2.9235 0.00000 314 3.0018 0.00000 315 3.0311 0.00000 316 3.0884 0.00000 317 3.1666 0.00000 318 3.1767 0.00000 319 3.2191 0.00000 320 3.2314 0.00000 321 3.2378 0.00000 322 3.2629 0.00000 323 3.2809 0.00000 324 3.3583 0.00000 325 3.3898 0.00000 326 3.4253 0.00000 327 3.4577 0.00000 328 3.4816 0.00000 329 3.5356 0.00000 330 3.5872 0.00000 331 3.6060 0.00000 332 3.6471 0.00000 333 3.6689 0.00000 334 3.7317 0.00000 335 3.7498 0.00000 336 3.7574 0.00000 337 3.7790 0.00000 338 3.7953 0.00000 339 3.8045 0.00000 340 3.8176 0.00000 341 3.8728 0.00000 342 3.8995 0.00000 343 3.9115 0.00000 344 3.9307 0.00000 345 3.9720 0.00000 346 4.0409 0.00000 347 4.0552 0.00000 348 4.0699 0.00000 349 4.1117 0.00000 350 4.1167 0.00000 351 4.1684 0.00000 352 4.1705 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.522 -1.096 -0.000 0.001 -0.001 -0.000 0.001 -0.001 -1.096 -1.335 -0.000 0.003 -0.001 -0.000 0.003 -0.001 -0.000 -0.000 -18.263 -0.000 0.000 -17.963 -0.000 0.000 0.001 0.003 -0.000 -18.268 0.007 -0.000 -17.969 0.007 -0.001 -0.001 0.000 0.007 -18.260 0.000 0.007 -17.961 -0.000 -0.000 -17.963 -0.000 0.000 -17.662 -0.000 0.000 0.001 0.003 -0.000 -17.969 0.007 -0.000 -17.667 0.007 -0.001 -0.001 0.000 0.007 -17.961 0.000 0.007 -17.659 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.000 -0.000 0.002 -0.000 0.000 0.002 -0.000 0.000 -0.003 -0.001 0.000 0.003 0.001 0.000 0.003 0.001 0.006 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.020 0.000 -0.048 0.021 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.195 0.000 -0.224 0.086 0.000 0.190 -0.073 0.000 0.000 -0.009 0.008 0.001 0.000 0.000 3.142 0.000 0.000 -1.130 0.000 0.000 0.056 -0.040 0.000 0.000 0.000 0.047 -0.224 0.000 2.596 0.368 0.000 -0.650 -0.296 0.000 0.000 -0.037 0.005 0.008 -0.020 0.086 0.000 0.368 3.171 0.000 -0.296 -1.138 0.000 0.000 -0.015 -0.026 -0.026 0.000 0.000 -1.130 0.000 0.000 1.129 0.000 0.000 -0.048 0.032 0.000 0.000 0.000 -0.048 0.190 0.000 -0.650 -0.296 0.000 0.713 0.226 0.000 0.000 0.029 -0.003 -0.007 0.021 -0.073 0.000 -0.296 -1.138 0.000 0.226 1.116 0.000 0.000 0.012 0.020 0.025 0.000 0.000 0.056 0.000 0.000 -0.048 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.040 0.000 0.000 0.032 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.009 0.000 -0.037 -0.015 0.000 0.029 0.012 0.000 0.000 0.005 -0.001 -0.001 -0.004 0.008 0.000 0.005 -0.026 0.000 -0.003 0.020 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.008 -0.026 0.000 -0.007 0.025 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130488 Edisp (eV): -9.52773 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127404.69939126716.06588************ 0.00000 -0.00000 711.58634 Hartree136413.31855136409.07444************ -0.00000 -0.00000 440.47955 E(xc) -2505.60728 -2509.44028 -2506.59335 0.00000 0.00000 2.14455 Local ************************254694.39796 0.00000 -0.00000 -1102.08262 n-local -683.16938 -691.93657 -680.70258 -0.00000 -0.00000 -2.78575 augment 154.50613 170.04812 155.94890 0.00000 -0.00000 -2.65245 Kinetic 10156.44874 10374.45178 10178.05076 0.00000 -0.00000 -47.11625 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.70660 -11.20450 -8.35901 -0.00000 -0.00000 0.41334 ------------------------------------------------------------------------------------- Total -5.30163 -5.74893 -3.79032 0.00000 0.00000 -0.01329 in kB -2.20394 -2.38988 -1.57567 0.00000 0.00000 -0.00552 external pressure = -2.06 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.602E+02 -.363E-11 0.134E+04 0.596E+02 0.604E-13 -.133E+04 0.569E+00 0.000E+00 -.136E+01 0.312E-02 0.413E-11 0.545E-02 -.509E+02 0.501E-11 0.874E+03 0.504E+02 0.429E-13 -.871E+03 0.533E+00 0.000E+00 -.317E+01 -.572E-03 0.724E-12 0.338E-02 0.865E+02 -.659E+02 0.667E+03 -.867E+02 0.655E+02 -.664E+03 0.114E+00 0.424E+00 -.240E+01 -.283E-03 -.112E-02 0.585E-03 0.865E+02 0.659E+02 0.667E+03 -.867E+02 -.655E+02 -.664E+03 0.114E+00 -.424E+00 -.240E+01 -.283E-03 0.112E-02 0.585E-03 -.826E+02 0.935E-12 0.774E+03 0.823E+02 0.666E-14 -.773E+03 0.328E+00 0.000E+00 -.604E+00 0.222E-02 -.348E-12 0.378E-02 -.604E+02 0.309E-11 0.135E+04 0.590E+02 0.621E-14 -.134E+04 0.129E+01 0.000E+00 -.255E+01 0.311E-03 -.146E-11 0.314E-02 -.577E+01 -.440E+02 0.135E+04 0.691E+01 0.445E+02 -.135E+04 -.105E+01 -.439E+00 -.307E+01 -.277E-02 -.273E-02 0.331E-02 -.577E+01 0.440E+02 0.135E+04 0.691E+01 -.445E+02 -.135E+04 -.105E+01 0.439E+00 -.307E+01 -.277E-02 0.273E-02 0.331E-02 -.472E+01 0.212E+02 0.230E+03 0.444E+01 -.205E+02 -.229E+03 0.303E+00 -.647E+00 -.109E+01 0.165E-03 -.180E-03 0.139E-02 -.472E+01 -.212E+02 0.230E+03 0.444E+01 0.205E+02 -.229E+03 0.303E+00 0.647E+00 -.109E+01 0.165E-03 0.180E-03 0.139E-02 -.140E+02 0.627E+01 -.130E+03 0.139E+02 -.566E+01 0.132E+03 0.678E-01 -.606E+00 -.189E+01 0.653E-04 0.142E-03 -.102E-02 -.140E+02 -.627E+01 -.130E+03 0.139E+02 0.566E+01 0.132E+03 0.678E-01 0.606E+00 -.189E+01 0.653E-04 -.142E-03 -.102E-02 0.112E+02 -.394E-12 -.152E+03 -.116E+02 -.158E-14 0.153E+03 0.323E+00 0.000E+00 -.151E+01 0.752E-03 0.631E-12 -.821E-03 0.540E+01 0.146E-11 -.136E+03 -.504E+01 0.913E-14 0.137E+03 -.370E+00 0.000E+00 -.119E+01 -.685E-03 -.242E-12 -.384E-03 -.640E+00 0.199E+02 -.151E+03 0.382E+00 -.197E+02 0.153E+03 0.249E+00 -.151E+00 -.187E+01 0.195E-03 -.130E-03 -.109E-02 -.640E+00 -.199E+02 -.151E+03 0.382E+00 0.197E+02 0.153E+03 0.249E+00 0.151E+00 -.187E+01 0.195E-03 0.130E-03 -.109E-02 0.587E+01 0.269E+02 0.788E+02 -.609E+01 -.290E+02 -.747E+02 0.225E+00 0.204E+01 -.414E+01 0.387E-02 -.335E-02 0.129E-02 0.587E+01 -.269E+02 0.788E+02 -.609E+01 0.290E+02 -.747E+02 0.225E+00 -.204E+01 -.414E+01 0.387E-02 0.335E-02 0.129E-02 -.328E+01 0.133E+02 0.109E+03 0.456E+01 -.139E+02 -.109E+03 -.128E+01 0.667E+00 -.554E+00 -.345E-02 0.325E-02 0.211E-02 -.328E+01 -.133E+02 0.109E+03 0.456E+01 0.139E+02 -.109E+03 -.128E+01 -.667E+00 -.554E+00 -.345E-02 -.325E-02 0.211E-02 0.223E+02 0.433E+02 -.859E+03 -.207E+02 -.438E+02 0.866E+03 -.164E+01 0.513E+00 -.684E+01 0.334E-02 0.315E-03 -.417E-02 0.223E+02 -.433E+02 -.859E+03 -.207E+02 0.438E+02 0.866E+03 -.164E+01 -.513E+00 -.684E+01 0.334E-02 -.315E-03 -.417E-02 -.844E+01 0.160E+02 -.845E+03 0.923E+01 -.147E+02 0.853E+03 -.827E+00 -.134E+01 -.774E+01 -.392E-02 0.204E-02 -.427E-02 -.844E+01 -.160E+02 -.845E+03 0.923E+01 0.147E+02 0.853E+03 -.827E+00 0.134E+01 -.774E+01 -.392E-02 -.204E-02 -.427E-02 0.114E+02 -.365E-11 0.866E+03 -.112E+02 0.220E-13 -.866E+03 -.162E+00 0.000E+00 0.124E+00 -.244E-02 0.171E-11 0.228E-02 -.633E+02 0.721E-12 0.288E+03 0.634E+02 0.107E-13 -.287E+03 -.120E+00 0.000E+00 -.779E+00 -.289E-03 0.145E-11 0.445E-02 -.488E+02 -.546E+02 0.622E+03 0.492E+02 0.549E+02 -.621E+03 -.337E+00 -.231E+00 -.692E+00 0.852E-03 0.114E-02 0.366E-02 -.488E+02 0.546E+02 0.622E+03 0.492E+02 -.549E+02 -.621E+03 -.337E+00 0.231E+00 -.692E+00 0.852E-03 -.114E-02 0.366E-02 0.126E+02 0.180E-11 0.100E+04 -.121E+02 -.178E-13 -.100E+04 -.611E+00 0.000E+00 0.559E+00 -.112E-02 -.430E-11 0.104E-02 0.282E+02 0.986E-12 0.110E+04 -.287E+02 -.533E-14 -.110E+04 0.556E+00 0.000E+00 0.619E+00 0.328E-02 -.138E-11 0.635E-02 0.484E+02 -.327E+02 0.110E+04 -.490E+02 0.330E+02 -.110E+04 0.534E+00 -.401E+00 0.102E+01 0.933E-03 -.506E-02 0.514E-02 0.484E+02 0.327E+02 0.110E+04 -.490E+02 -.330E+02 -.110E+04 0.534E+00 0.401E+00 0.102E+01 0.933E-03 0.506E-02 0.514E-02 -.146E+03 -.134E+03 -.143E+03 0.172E+03 0.162E+03 0.161E+03 -.263E+02 -.281E+02 -.184E+02 -.803E-02 0.451E-02 -.254E-02 -.146E+03 0.134E+03 -.143E+03 0.172E+03 -.162E+03 0.161E+03 -.263E+02 0.281E+02 -.184E+02 -.803E-02 -.451E-02 -.254E-02 -.129E+03 0.245E+03 -.304E+02 0.156E+03 -.281E+03 0.362E+02 -.272E+02 0.358E+02 -.586E+01 0.239E-04 -.375E-03 0.142E-02 -.129E+03 -.245E+03 -.304E+02 0.156E+03 0.281E+03 0.362E+02 -.272E+02 -.358E+02 -.586E+01 0.239E-04 0.375E-03 0.142E-02 0.234E+03 0.658E+02 -.131E+03 -.276E+03 -.727E+02 0.147E+03 0.424E+02 0.687E+01 -.160E+02 0.122E-01 -.926E-03 -.421E-02 0.234E+03 -.658E+02 -.131E+03 -.276E+03 0.727E+02 0.147E+03 0.424E+02 -.687E+01 -.160E+02 0.122E-01 0.926E-03 -.421E-02 -.878E+02 -.200E+03 -.847E+02 0.102E+03 0.238E+03 0.962E+02 -.138E+02 -.382E+02 -.116E+02 0.586E-02 -.214E-02 0.501E-02 -.878E+02 0.200E+03 -.847E+02 0.102E+03 -.238E+03 0.962E+02 -.138E+02 0.382E+02 -.116E+02 0.586E-02 0.214E-02 0.501E-02 -.539E+02 0.216E+03 -.572E+02 0.606E+02 -.256E+03 0.683E+02 -.669E+01 0.403E+02 -.112E+02 0.158E-02 0.104E-01 0.641E-02 -.539E+02 -.216E+03 -.572E+02 0.606E+02 0.256E+03 0.683E+02 -.669E+01 -.403E+02 -.112E+02 0.158E-02 -.104E-01 0.641E-02 0.199E+03 -.395E+02 0.112E+02 -.236E+03 0.521E+02 -.410E+01 0.372E+02 -.126E+02 -.714E+01 -.522E-02 -.702E-03 -.245E-02 0.199E+03 0.395E+02 0.112E+02 -.236E+03 -.521E+02 -.410E+01 0.372E+02 0.126E+02 -.714E+01 -.522E-02 0.702E-03 -.245E-02 0.166E+02 -.184E+02 0.611E+03 -.219E+02 0.288E+02 -.643E+03 0.529E+01 -.104E+02 0.329E+02 0.525E-02 -.828E-02 -.106E-02 0.166E+02 0.184E+02 0.611E+03 -.219E+02 -.288E+02 -.643E+03 0.529E+01 0.104E+02 0.329E+02 0.525E-02 0.828E-02 -.106E-02 -.691E+02 0.174E+02 0.654E+03 0.770E+02 -.162E+02 -.695E+03 -.793E+01 -.119E+01 0.413E+02 -.725E-02 0.367E-02 0.109E-01 -.691E+02 -.174E+02 0.654E+03 0.770E+02 0.162E+02 -.695E+03 -.793E+01 0.119E+01 0.413E+02 -.725E-02 -.367E-02 0.109E-01 0.128E+03 0.623E-12 -.170E+03 -.916E+02 -.230E-13 0.185E+03 -.365E+02 0.000E+00 -.154E+02 0.363E-02 0.292E-12 -.542E-02 -.373E+02 0.432E+02 0.629E+03 0.596E+02 -.259E+02 -.635E+03 -.224E+02 -.173E+02 0.586E+01 -.577E-03 0.139E-01 0.129E-01 -.373E+02 -.432E+02 0.629E+03 0.596E+02 0.259E+02 -.635E+03 -.224E+02 0.173E+02 0.586E+01 -.577E-03 -.139E-01 0.129E-01 -.188E+03 -.112E+03 -.224E+03 0.211E+03 0.110E+03 0.260E+03 -.226E+02 0.246E+01 -.365E+02 -.572E-02 -.614E-02 -.120E-02 -.188E+03 0.112E+03 -.224E+03 0.211E+03 -.110E+03 0.260E+03 -.226E+02 -.246E+01 -.365E+02 -.572E-02 0.614E-02 -.120E-02 -.176E+02 0.157E+03 -.307E+03 -.114E+02 -.149E+03 0.332E+03 0.291E+02 -.735E+01 -.249E+02 -.655E-02 0.155E-03 -.648E-02 -.176E+02 -.157E+03 -.307E+03 -.114E+02 0.149E+03 0.332E+03 0.291E+02 0.735E+01 -.249E+02 -.655E-02 -.155E-03 -.648E-02 0.488E+02 0.677E+02 0.539E+03 -.590E+02 -.430E+02 -.555E+03 0.102E+02 -.248E+02 0.159E+02 -.489E-02 0.214E-02 0.231E-02 0.488E+02 -.677E+02 0.539E+03 -.590E+02 0.430E+02 -.555E+03 0.102E+02 0.248E+02 0.159E+02 -.489E-02 -.214E-02 0.231E-02 0.721E+02 -.250E+03 -.644E+03 -.821E+02 0.284E+03 0.632E+03 0.100E+02 -.344E+02 0.120E+02 -.741E-02 0.380E-02 -.973E-02 0.721E+02 0.250E+03 -.644E+03 -.821E+02 -.284E+03 0.632E+03 0.100E+02 0.344E+02 0.120E+02 -.741E-02 -.380E-02 -.973E-02 0.133E+03 0.288E+03 -.750E+03 -.149E+03 -.321E+03 0.744E+03 0.161E+02 0.336E+02 0.613E+01 0.287E-02 -.386E-02 -.819E-02 0.133E+03 -.288E+03 -.750E+03 -.149E+03 0.321E+03 0.744E+03 0.161E+02 -.336E+02 0.613E+01 0.287E-02 0.386E-02 -.819E-02 -.263E+03 0.219E+02 -.654E+03 0.299E+03 -.169E+02 0.641E+03 -.361E+02 -.500E+01 0.134E+02 0.514E-02 -.653E-03 -.614E-02 -.263E+03 -.219E+02 -.654E+03 0.299E+03 0.169E+02 0.641E+03 -.361E+02 0.500E+01 0.134E+02 0.514E-02 0.653E-03 -.614E-02 0.186E+03 -.196E+03 -.720E+03 -.207E+03 0.224E+03 0.712E+03 0.210E+02 -.278E+02 0.846E+01 0.465E-03 0.448E-02 -.789E-03 0.186E+03 0.196E+03 -.720E+03 -.207E+03 -.224E+03 0.712E+03 0.210E+02 0.278E+02 0.846E+01 0.465E-03 -.448E-02 -.789E-03 0.130E+03 0.221E+03 -.659E+03 -.147E+03 -.247E+03 0.648E+03 0.168E+02 0.265E+02 0.110E+02 -.631E-02 0.210E-02 -.842E-03 0.130E+03 -.221E+03 -.659E+03 -.147E+03 0.247E+03 0.648E+03 0.168E+02 -.265E+02 0.110E+02 -.631E-02 -.210E-02 -.842E-03 -.280E+03 0.568E+02 -.750E+03 0.320E+03 -.644E+02 0.746E+03 -.402E+02 0.751E+01 0.479E+01 -.731E-02 0.170E-02 -.299E-02 -.280E+03 -.568E+02 -.750E+03 0.320E+03 0.644E+02 0.746E+03 -.402E+02 -.751E+01 0.479E+01 -.731E-02 -.170E-02 -.299E-02 0.138E+01 0.487E+02 -.125E+04 0.305E+01 -.475E+02 0.131E+04 -.445E+01 -.129E+01 -.531E+02 0.432E-02 -.732E-03 -.210E-02 0.138E+01 -.487E+02 -.125E+04 0.305E+01 0.475E+02 0.131E+04 -.445E+01 0.129E+01 -.531E+02 0.432E-02 0.732E-03 -.210E-02 0.349E+02 0.195E+02 -.125E+04 -.426E+02 -.202E+02 0.130E+04 0.772E+01 0.679E+00 -.536E+02 -.201E-02 0.471E-02 -.515E-02 0.349E+02 -.195E+02 -.125E+04 -.426E+02 0.202E+02 0.130E+04 0.772E+01 -.679E+00 -.536E+02 -.201E-02 -.471E-02 -.515E-02 -.126E+03 0.347E-11 -.587E+03 0.949E+02 -.177E-13 0.569E+03 0.314E+02 0.000E+00 0.180E+02 -.440E-02 -.392E-11 0.660E-02 0.138E+03 0.205E-11 -.259E+03 -.103E+03 -.162E-13 0.268E+03 -.355E+02 0.000E+00 -.838E+01 0.152E-02 0.181E-11 0.205E-03 -.147E+03 -.234E-12 -.570E+03 0.116E+03 -.276E-13 0.559E+03 0.304E+02 0.000E+00 0.111E+02 -.842E-03 0.936E-12 -.823E-02 -.136E+01 -.646E+02 0.901E+03 -.677E+01 0.970E+02 -.907E+03 0.814E+01 -.324E+02 0.576E+01 0.148E-02 0.236E-02 0.382E-02 -.136E+01 0.646E+02 0.901E+03 -.677E+01 -.970E+02 -.907E+03 0.814E+01 0.324E+02 0.576E+01 0.148E-02 -.236E-02 0.382E-02 0.123E+03 -.129E+03 -.567E+03 -.122E+03 0.128E+03 0.529E+03 -.111E+01 0.105E+01 0.383E+02 -.167E-02 0.104E-01 0.170E-02 0.123E+03 0.129E+03 -.567E+03 -.122E+03 -.128E+03 0.529E+03 -.111E+01 -.105E+01 0.383E+02 -.167E-02 -.104E-01 0.170E-02 0.101E+03 0.165E+03 -.546E+03 -.109E+03 -.167E+03 0.510E+03 0.802E+01 0.120E+01 0.353E+02 0.199E-02 0.338E-04 -.666E-02 0.101E+03 -.165E+03 -.546E+03 -.109E+03 0.167E+03 0.510E+03 0.802E+01 -.120E+01 0.353E+02 0.199E-02 -.338E-04 -.666E-02 0.150E+02 0.622E+01 0.862E+03 0.573E+01 0.356E+01 -.838E+03 -.208E+02 -.977E+01 -.241E+02 0.336E-02 0.281E-02 0.339E-02 0.150E+02 -.622E+01 0.862E+03 0.573E+01 -.356E+01 -.838E+03 -.208E+02 0.977E+01 -.241E+02 0.336E-02 -.281E-02 0.339E-02 0.613E+02 0.108E-11 0.274E+03 -.383E+02 -.111E-13 -.242E+03 -.230E+02 0.000E+00 -.320E+02 0.808E-03 -.352E-12 -.336E-02 -.135E+03 -.630E-12 -.948E+03 0.140E+03 -.302E-13 0.908E+03 -.505E+01 0.000E+00 0.396E+02 0.135E-01 0.181E-11 -.771E-02 0.416E+02 0.318E-12 0.873E+02 -.435E+02 0.131E-14 -.956E+02 0.186E+01 0.000E+00 0.829E+01 0.243E-03 0.150E-12 0.184E-03 0.895E+02 0.220E-12 -.928E+02 -.966E+02 0.445E-14 0.974E+02 0.708E+01 0.000E+00 -.468E+01 0.657E-04 -.189E-13 -.427E-03 0.536E+02 0.959E+01 0.149E+03 -.595E+02 -.975E+01 -.153E+03 0.580E+01 0.145E+00 0.374E+01 0.244E-04 0.100E-02 0.101E-02 0.536E+02 -.959E+01 0.149E+03 -.595E+02 0.975E+01 -.153E+03 0.580E+01 -.145E+00 0.374E+01 0.244E-04 -.100E-02 0.101E-02 -.106E+01 0.529E+02 0.311E+02 0.865E+00 -.581E+02 -.259E+02 0.171E+00 0.522E+01 -.518E+01 0.126E-03 0.955E-03 0.109E-02 -.106E+01 -.529E+02 0.311E+02 0.865E+00 0.581E+02 -.259E+02 0.171E+00 -.522E+01 -.518E+01 0.126E-03 -.955E-03 0.109E-02 -.419E+02 -.686E+01 0.732E+02 0.447E+02 0.522E+01 -.808E+02 -.272E+01 0.168E+01 0.758E+01 -.541E-03 -.517E-03 0.178E-03 -.419E+02 0.686E+01 0.732E+02 0.447E+02 -.522E+01 -.808E+02 -.272E+01 -.168E+01 0.758E+01 -.541E-03 0.517E-03 0.178E-03 0.203E+02 -.445E+02 -.190E+02 -.273E+02 0.479E+02 0.185E+02 0.706E+01 -.339E+01 0.492E+00 -.320E-03 -.638E-03 -.131E-03 0.203E+02 0.445E+02 -.190E+02 -.273E+02 -.479E+02 0.185E+02 0.706E+01 0.339E+01 0.492E+00 -.320E-03 0.638E-03 -.131E-03 -.630E+02 0.266E+02 -.690E+02 0.707E+02 -.256E+02 0.710E+02 -.774E+01 -.107E+01 -.199E+01 0.497E-03 0.271E-03 -.665E-03 -.630E+02 -.266E+02 -.690E+02 0.707E+02 0.256E+02 0.710E+02 -.774E+01 0.107E+01 -.199E+01 0.497E-03 -.271E-03 -.665E-03 -.555E+01 0.510E+02 0.531E+02 0.499E+01 -.548E+02 -.605E+02 0.593E+00 0.377E+01 0.734E+01 -.348E-03 0.248E-03 -.208E-03 -.555E+01 -.510E+02 0.531E+02 0.499E+01 0.548E+02 -.605E+02 0.593E+00 -.377E+01 0.734E+01 -.348E-03 -.248E-03 -.208E-03 0.855E+01 0.886E+02 0.976E+02 -.861E+01 -.965E+02 -.989E+02 0.758E-01 0.787E+01 0.133E+01 -.448E-03 0.703E-03 0.612E-03 0.855E+01 -.886E+02 0.976E+02 -.861E+01 0.965E+02 -.989E+02 0.758E-01 -.787E+01 0.133E+01 -.448E-03 -.703E-03 0.612E-03 -.151E+02 0.264E+01 0.140E+02 0.186E+02 -.144E+01 -.796E+01 -.349E+01 -.123E+01 -.597E+01 -.207E-03 0.253E-03 0.837E-03 -.151E+02 -.264E+01 0.140E+02 0.186E+02 0.144E+01 -.796E+01 -.349E+01 0.123E+01 -.597E+01 -.207E-03 -.253E-03 0.837E-03 -.359E+02 0.175E-12 -.218E+03 0.368E+02 0.481E-14 0.226E+03 -.872E+00 0.000E+00 -.848E+01 -.423E-03 -.502E-12 -.224E-03 -.932E+02 -.250E-12 -.538E+02 0.101E+03 -.186E-14 0.502E+02 -.774E+01 0.000E+00 0.362E+01 0.337E-03 -.308E-12 -.236E-04 0.439E+02 0.136E-12 0.528E+02 -.467E+02 -.191E-14 -.604E+02 0.276E+01 0.000E+00 0.762E+01 0.113E-03 0.184E-12 -.196E-04 -.390E+02 0.279E-12 -.180E+03 0.399E+02 0.124E-14 0.187E+03 -.825E+00 0.000E+00 -.699E+01 0.423E-03 0.199E-12 -.586E-03 0.932E+02 -.163E-12 -.116E+03 -.999E+02 -.885E-14 0.121E+03 0.665E+01 0.000E+00 -.524E+01 -.126E-03 0.265E-12 -.770E-04 -.106E+03 0.903E-13 -.555E+02 0.114E+03 -.118E-14 0.520E+02 -.773E+01 0.000E+00 0.354E+01 -.284E-03 0.110E-12 -.687E-03 -.505E+02 0.220E+02 0.966E+02 0.556E+02 -.244E+02 -.928E+02 -.507E+01 0.235E+01 -.381E+01 -.119E-03 0.176E-03 0.424E-03 -.505E+02 -.220E+02 0.966E+02 0.556E+02 0.244E+02 -.928E+02 -.507E+01 -.235E+01 -.381E+01 -.119E-03 -.176E-03 0.424E-03 0.200E+02 0.491E+02 0.193E+03 -.221E+02 -.553E+02 -.197E+03 0.210E+01 0.611E+01 0.398E+01 0.228E-03 0.936E-04 0.566E-03 0.200E+02 -.491E+02 0.193E+03 -.221E+02 0.553E+02 -.197E+03 0.210E+01 -.611E+01 0.398E+01 0.228E-03 -.936E-04 0.566E-03 0.629E+02 -.193E+02 -.164E+03 -.696E+02 0.174E+02 0.168E+03 0.670E+01 0.188E+01 -.430E+01 -.618E-03 0.585E-03 -.269E-03 0.629E+02 0.193E+02 -.164E+03 -.696E+02 -.174E+02 0.168E+03 0.670E+01 -.188E+01 -.430E+01 -.618E-03 -.585E-03 -.269E-03 -.916E+01 -.466E+02 -.163E+03 0.148E+02 0.500E+02 0.167E+03 -.571E+01 -.342E+01 -.393E+01 -.316E-03 0.615E-03 -.326E-03 -.916E+01 0.466E+02 -.163E+03 0.148E+02 -.500E+02 0.167E+03 -.571E+01 0.342E+01 -.393E+01 -.316E-03 -.615E-03 -.326E-03 0.433E+02 0.151E+02 -.191E+03 -.478E+02 -.124E+02 0.198E+03 0.443E+01 -.268E+01 -.636E+01 0.291E-03 0.804E-04 -.901E-03 0.433E+02 -.151E+02 -.191E+03 -.478E+02 0.124E+02 0.198E+03 0.443E+01 0.268E+01 -.636E+01 0.291E-03 -.804E-04 -.901E-03 -.116E+02 0.499E+02 -.132E+03 0.172E+02 -.530E+02 0.135E+03 -.559E+01 0.316E+01 -.209E+01 0.264E-04 0.323E-03 -.717E-03 -.116E+02 -.499E+02 -.132E+03 0.172E+02 0.530E+02 0.135E+03 -.559E+01 -.316E+01 -.209E+01 0.264E-04 -.323E-03 -.717E-03 0.175E+02 0.696E+02 0.167E+03 -.188E+02 -.772E+02 -.169E+03 0.126E+01 0.757E+01 0.170E+01 0.142E-03 0.108E-03 0.376E-03 0.175E+02 -.696E+02 0.167E+03 -.188E+02 0.772E+02 -.169E+03 0.126E+01 -.757E+01 0.170E+01 0.142E-03 -.108E-03 0.376E-03 0.456E+02 -.368E+02 0.198E+03 -.500E+02 0.417E+02 -.202E+03 0.439E+01 -.489E+01 0.437E+01 0.386E-03 -.110E-03 0.681E-03 0.456E+02 0.368E+02 0.198E+03 -.500E+02 -.417E+02 -.202E+03 0.439E+01 0.489E+01 0.437E+01 0.386E-03 0.110E-03 0.681E-03 -.169E+02 0.221E-12 0.146E+03 0.197E+02 0.777E-15 -.153E+03 -.276E+01 0.000E+00 0.678E+01 -.125E-03 -.195E-12 0.194E-03 0.653E+02 0.722E-12 -.205E+03 -.728E+02 -.469E-14 0.209E+03 0.760E+01 0.000E+00 -.378E+01 0.846E-03 0.351E-12 -.333E-04 0.848E+02 0.443E-12 0.519E+02 -.931E+02 0.533E-14 -.525E+02 0.822E+01 0.000E+00 0.558E+00 -.245E-03 -.588E-13 -.230E-03 -.799E+02 -.177E-14 -.211E+03 0.861E+02 -.161E-14 0.217E+03 -.624E+01 0.000E+00 -.578E+01 0.136E-02 0.231E-12 -.904E-03 ----------------------------------------------------------------------------------------------- 0.660E+02 0.303E-10 0.129E+03 0.455E-12 -.192E-12 -.685E-11 -.660E+02 0.000E+00 -.129E+03 -.203E-01 0.963E-11 0.158E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.95639 8.02780 1.53274 -0.001984 0.000000 -0.000905 4.45912 8.02780 4.06969 0.001392 0.000000 0.003269 5.58716 13.20168 4.57155 -0.002663 0.004041 -0.001206 5.58716 2.85392 4.57155 -0.002663 -0.004041 -0.001206 0.02011 0.00000 4.20351 -0.000416 0.000000 -0.000764 3.41084 0.00000 1.34668 -0.002487 0.000000 0.000404 2.87388 4.94944 2.17787 -0.002303 -0.000516 0.001339 2.87388 11.10616 2.17787 -0.002303 0.000516 0.001339 8.87545 12.17417 3.26211 0.006078 -0.007275 -0.008990 8.87545 3.88143 3.26211 0.006078 0.007275 -0.008990 1.39997 12.19724 7.98095 -0.003810 0.000947 0.002236 1.39997 3.85836 7.98095 -0.003810 -0.000947 0.002236 8.39109 0.00000 8.23002 0.006879 0.000000 0.002332 3.45865 8.02780 7.96937 -0.000789 0.000000 0.003653 6.17183 11.79109 8.21036 0.002721 -0.004163 0.003470 6.17183 4.26451 8.21036 0.002721 0.004163 0.003470 8.53469 13.35060 6.15839 -0.001210 -0.006002 0.012968 8.53469 2.70500 6.15839 -0.001210 0.006002 0.012968 3.78952 10.75231 5.93770 -0.012288 0.004719 0.000919 3.78952 5.30329 5.93770 -0.012288 -0.004719 0.000919 8.52295 13.28430 9.90524 -0.002879 0.006366 -0.006577 8.52295 2.77130 9.90524 -0.002879 -0.006366 -0.006577 3.57101 10.76145 9.81400 -0.007707 -0.018154 0.013371 3.57101 5.29415 9.81400 -0.007707 0.018154 0.013371 1.38045 8.02780 2.76828 0.001063 0.000000 0.004326 7.55757 8.02780 4.89563 0.003624 0.000000 0.000471 2.76333 14.11888 3.69358 -0.001505 -0.001299 -0.000103 2.76333 1.93672 3.69358 -0.001505 0.001299 -0.000103 6.44709 0.00000 2.00726 0.002056 0.000000 -0.000922 0.40589 0.00000 1.02491 -0.003436 0.000000 -0.005783 5.69154 5.71331 1.17243 0.000292 0.003481 -0.002735 5.69154 10.34229 1.17243 0.000292 -0.003481 -0.002735 4.76721 11.64439 6.59789 0.004304 -0.011441 -0.003480 4.76721 4.41121 6.59789 0.004304 0.011441 -0.003480 9.50295 12.28257 6.44703 0.010674 -0.003848 -0.003200 9.50295 3.77303 6.44703 0.010674 0.003848 -0.003200 7.19591 13.04420 6.66421 -0.006005 0.002439 -0.004997 7.19591 3.01140 6.66421 -0.006005 -0.002439 -0.004997 9.02943 14.68063 6.61199 0.003487 0.001722 -0.011459 9.02943 1.37497 6.61199 0.003487 -0.001722 -0.011459 3.94517 9.35315 6.39129 0.006284 0.001778 -0.002434 3.94517 6.70245 6.39129 0.006284 -0.001778 -0.002434 2.38831 11.24181 6.19156 -0.005395 0.003519 0.001465 2.38831 4.81379 6.19156 -0.005395 -0.003519 0.001465 8.42318 13.47582 4.63073 -0.002711 0.011207 0.012574 8.42318 2.57978 4.63073 -0.002711 -0.011207 0.012574 4.03784 10.78424 4.45838 0.006265 -0.001077 0.006834 4.03784 5.27136 4.45838 0.006265 0.001077 0.006834 1.47503 8.02780 7.12994 0.005028 0.000000 0.003314 7.81073 10.48405 3.18680 0.008874 -0.001388 -0.004666 7.81073 5.57155 3.18680 0.008874 0.001388 -0.004666 2.08933 14.03507 7.10969 0.003346 0.000391 0.002683 2.08933 2.02053 7.10969 0.003346 -0.000391 0.002683 7.32903 10.12250 7.51280 -0.007487 0.005982 0.011958 7.32903 5.93310 7.51280 -0.007487 -0.005982 0.011958 0.80803 10.99467 4.00964 -0.004003 0.007184 -0.003439 0.80803 5.06093 4.00964 -0.004003 -0.007184 -0.003439 2.98270 11.99371 9.15647 -0.000525 0.009610 -0.000760 2.98270 4.06189 9.15647 -0.000525 -0.009610 -0.000760 7.74972 12.06937 9.43731 -0.007334 -0.007503 0.003173 7.74972 3.98623 9.43731 -0.007334 0.007503 0.003173 0.24478 13.24590 9.21204 0.017810 -0.004854 0.001105 0.24478 2.80970 9.21204 0.017810 0.004854 0.001105 7.77330 14.50729 9.37860 -0.005090 0.003484 0.007041 7.77330 1.54831 9.37860 -0.005090 -0.003484 0.007041 2.85595 9.56840 9.14710 0.003934 -0.000107 -0.001708 2.85595 6.48720 9.14710 0.003934 0.000107 -0.001708 5.00792 10.70518 9.42546 0.008923 0.005415 -0.004158 5.00792 5.35042 9.42546 0.008923 -0.005415 -0.004158 8.64189 13.33003 11.33975 -0.001094 0.003527 -0.009486 8.64189 2.72557 11.33975 -0.001094 -0.003527 -0.009486 3.36331 10.74290 11.23540 0.004185 -0.002519 -0.010982 3.36331 5.31270 11.23540 0.004185 0.002519 -0.010982 5.35882 8.02780 8.67687 -0.006710 0.000000 -0.003965 6.51196 0.00000 7.33168 0.001141 0.000000 0.000047 0.74171 0.00000 8.82200 -0.004573 0.000000 -0.006601 0.58502 2.95815 2.00660 -0.003287 0.000807 0.000725 0.58502 13.09745 2.00660 -0.003287 -0.000807 0.000725 5.28565 13.62148 8.71266 -0.001527 -0.005325 0.003378 5.28565 2.43412 8.71266 -0.001527 0.005325 0.003378 0.43117 10.39432 8.63645 0.001931 0.002281 -0.004259 0.43117 5.66128 8.63645 0.001931 -0.002281 -0.004259 7.28085 3.11964 2.07469 0.006291 0.001575 0.006447 7.28085 12.93596 2.07469 0.006291 -0.001575 0.006447 5.33144 0.00000 4.82238 -0.001927 0.000000 0.001930 0.90587 0.00000 11.40756 -0.013365 0.000000 0.006549 1.23957 8.02780 6.19016 -0.008600 0.000000 0.002776 0.64960 8.02780 7.64289 -0.002861 0.000000 0.000576 6.95982 10.44583 2.64390 -0.002609 0.002104 -0.000094 6.95982 5.60977 2.64390 -0.002609 -0.002104 -0.000094 7.77137 9.76634 3.88047 0.002378 -0.002678 0.001764 7.77137 6.28926 3.88047 0.002378 0.002678 0.001764 2.38868 13.84472 6.19860 -0.000065 -0.002477 -0.001267 2.38868 2.21088 6.19860 -0.000065 0.002477 -0.001267 1.19945 14.45703 7.01194 -0.001259 0.001312 0.000373 1.19945 1.59857 7.01194 -0.001259 -0.001312 0.000373 8.28299 10.24244 7.72884 0.015593 0.005456 0.002078 8.28299 5.81316 7.72884 0.015593 -0.005456 0.002078 7.28211 9.68376 6.64332 0.008037 -0.002145 -0.011946 7.28211 6.37184 6.64332 0.008037 0.002145 -0.011946 0.80475 10.02185 3.85504 0.001713 0.000629 0.003508 0.80475 6.03375 3.85504 0.001713 -0.000629 0.003508 1.32103 11.15024 4.87008 -0.000212 -0.002389 0.001971 1.32103 4.90536 4.87008 -0.000212 0.002389 0.001971 5.47941 8.02780 9.64063 0.003484 0.000000 -0.006710 6.24253 8.02780 8.27993 0.003649 0.000000 -0.005780 6.16212 0.00000 6.41575 -0.005335 0.000000 0.004441 0.87634 0.00000 9.82164 0.005357 0.000000 0.008716 5.73772 0.00000 7.91856 -0.001868 0.000000 -0.004094 1.62401 0.00000 8.42315 -0.000478 0.000000 0.002450 1.34313 2.59903 2.57658 -0.001825 0.000783 -0.002924 1.34313 13.45657 2.57658 -0.001825 -0.000783 -0.002924 0.31266 2.14648 1.49505 -0.000692 -0.000442 -0.001273 0.31266 13.90912 1.49505 -0.000692 0.000442 -0.001273 4.49893 13.40613 9.25851 -0.000556 -0.002561 -0.002609 4.49893 2.64947 9.25851 -0.000556 0.002561 -0.002609 6.00141 14.05728 9.24617 -0.001650 -0.003214 -0.002624 6.00141 1.99832 9.24617 -0.001650 0.003214 -0.002624 9.52055 10.70748 9.41304 -0.002298 0.003084 0.005329 9.52055 5.34812 9.41304 -0.002298 -0.003084 0.005329 1.27244 9.92840 8.97078 0.001246 -0.002205 0.000437 1.27244 6.12720 8.97078 0.001246 0.002205 0.000437 7.10774 2.17313 1.84447 -0.004748 -0.010427 0.000763 7.10774 13.88247 1.84447 -0.004748 0.010427 0.000763 6.72247 3.71414 1.51746 -0.005850 0.005281 -0.002645 6.72247 12.34146 1.51746 -0.005850 -0.005281 -0.002645 5.68402 0.00000 3.88702 -0.000221 0.000000 0.002991 0.04856 0.00000 11.86548 -0.006276 0.000000 -0.007638 4.35773 0.00000 4.73478 -0.003884 0.000000 0.003289 1.60099 0.00000 12.08173 -0.016017 0.000000 -0.004139 ----------------------------------------------------------------------------------- total drift: -0.020449 0.000000 0.010051 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4817518146 eV energy without entropy= -680.4817518146 energy(sigma->0) = -680.48175181 d Force = 0.1969580E-03[ 0.146E-03, 0.248E-03] d Energy = 0.1948550E-03 0.210E-05 d Force = 0.4718367E+00[ 0.472E+00, 0.472E+00] d Ewald = 0.4718367E+00 0.245E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000195 1 .order -0.000197 -0.000248 -0.000146 (g-gl).g = 0.770E-03 g.g = 0.849E-03 gl.gl = 0.111E-02 g(Force) = 0.849E-03 g(Stress)= 0.000E+00 ortho =-0.383E-04 gamma = 0.69096 trial = 0.30119 opt step = 0.73583 (harmonic = 0.73583) maximal distance =0.00187237 next E = -680.481859 (d E = -0.00030) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.2088955E-03 (-0.5526216E-02) number of electron 559.9999997 magnetization augmentation part 34.9628636 magnetization free energy = -0.670953816880E+03 energy without entropy= -0.670953816880E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.9765176E-04 (-0.1243816E-03) number of electron 559.9999997 magnetization augmentation part 34.9631038 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0456 1.0456 free energy = -0.670953914532E+03 energy without entropy= -0.670953914532E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.9948511E-05 (-0.3856577E-05) number of electron 559.9999997 magnetization augmentation part 34.9631038 magnetization free energy = -0.670953904583E+03 energy without entropy= -0.670953904583E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1017 2 -39.8111 3 -39.5784 4 -39.5784 5 -39.9221 6 -40.5815 7 -40.4905 8 -40.4905 9 -44.2064 10 -44.2064 11 -42.4110 12 -42.4110 13 -42.3426 14 -42.3808 15 -42.3199 16 -42.3199 17 -99.0807 18 -99.0807 19 -98.7310 20 -98.7310 21 -97.1047 22 -97.1047 23 -97.2275 24 -97.2275 25 -98.1583 26 -98.3644 27 -98.1840 28 -98.1840 29 -98.0957 30 -97.5056 31 -98.1270 32 -98.1270 33 -78.2770 34 -78.2770 35 -78.5374 36 -78.5374 37 -78.5173 38 -78.5173 39 -78.6952 40 -78.6952 41 -78.2797 42 -78.2797 43 -78.4120 44 -78.4120 45 -78.9755 46 -78.9755 47 -78.2526 48 -78.2526 49 -79.3977 50 -80.2959 51 -80.2959 52 -78.9242 53 -78.9242 54 -79.0044 55 -79.0044 56 -79.9864 57 -79.9864 58 -77.0410 59 -77.0410 60 -76.8781 61 -76.8781 62 -76.8332 63 -76.8332 64 -76.9898 65 -76.9898 66 -77.2168 67 -77.2168 68 -76.9417 69 -76.9417 70 -76.1872 71 -76.1872 72 -76.2923 73 -76.2923 74 -78.5355 75 -78.6489 76 -77.9820 77 -80.2097 78 -80.2097 79 -78.1369 80 -78.1369 81 -78.5429 82 -78.5429 83 -80.3669 84 -80.3669 85 -79.5732 86 -77.9124 87 -43.4522 88 -43.2318 89 -43.3149 90 -43.3149 91 -43.5268 92 -43.5268 93 -42.7834 94 -42.7834 95 -42.4313 96 -42.4313 97 -42.3954 98 -42.3954 99 -42.8957 100 -42.8957 101 -43.6402 102 -43.6402 103 -42.6439 104 -42.6439 105 -42.3540 106 -42.4923 107 -42.3609 108 -40.8583 109 -42.5892 110 -42.2761 111 -43.2203 112 -43.2203 113 -43.4012 114 -43.4012 115 -41.7131 116 -41.7131 117 -41.4428 118 -41.4428 119 -42.1730 120 -42.1730 121 -41.3491 122 -41.3491 123 -43.6952 124 -43.6952 125 -43.7872 126 -43.7872 127 -42.9042 128 -41.7017 129 -43.4454 130 -42.0014 E-fermi : -2.6603 XC(G=0): -3.8820 alpha+bet : -3.0568 Fermi energy: -2.6603261719 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8020 2.00000 2 -33.2964 2.00000 3 -33.2127 2.00000 4 -33.2127 2.00000 5 -32.6379 2.00000 6 -32.5377 2.00000 7 -32.3212 2.00000 8 -32.3207 2.00000 9 -27.5121 2.00000 10 -27.5050 2.00000 11 -27.0971 2.00000 12 -27.0888 2.00000 13 -25.5854 2.00000 14 -25.5791 2.00000 15 -25.4532 2.00000 16 -25.4475 2.00000 17 -25.0007 2.00000 18 -24.9988 2.00000 19 -24.7898 2.00000 20 -24.7867 2.00000 21 -24.7566 2.00000 22 -24.7548 2.00000 23 -24.5049 2.00000 24 -24.5033 2.00000 25 -24.2467 2.00000 26 -24.1142 2.00000 27 -23.7467 2.00000 28 -23.7164 2.00000 29 -23.6838 2.00000 30 -23.6681 2.00000 31 -23.4086 2.00000 32 -23.3499 2.00000 33 -23.3398 2.00000 34 -23.3145 2.00000 35 -23.3123 2.00000 36 -23.2606 2.00000 37 -23.2000 2.00000 38 -23.1853 2.00000 39 -23.1026 2.00000 40 -23.0954 2.00000 41 -23.0228 2.00000 42 -22.9632 2.00000 43 -22.9014 2.00000 44 -22.8846 2.00000 45 -22.8368 2.00000 46 -22.7586 2.00000 47 -22.7552 2.00000 48 -22.7391 2.00000 49 -22.7342 2.00000 50 -22.3914 2.00000 51 -21.5107 2.00000 52 -21.5001 2.00000 53 -21.4265 2.00000 54 -21.4210 2.00000 55 -21.3768 2.00000 56 -21.3570 2.00000 57 -21.3296 2.00000 58 -21.3150 2.00000 59 -21.2686 2.00000 60 -21.2562 2.00000 61 -21.2395 2.00000 62 -21.2257 2.00000 63 -17.9941 2.00000 64 -17.8856 2.00000 65 -17.8170 2.00000 66 -17.7796 2.00000 67 -17.7642 2.00000 68 -17.6686 2.00000 69 -17.6499 2.00000 70 -17.3193 2.00000 71 -17.2422 2.00000 72 -17.1731 2.00000 73 -17.1478 2.00000 74 -16.8238 2.00000 75 -16.7778 2.00000 76 -16.7560 2.00000 77 -16.7301 2.00000 78 -16.7147 2.00000 79 -16.7060 2.00000 80 -16.6425 2.00000 81 -16.6409 2.00000 82 -16.5370 2.00000 83 -16.1644 2.00000 84 -16.1537 2.00000 85 -16.0712 2.00000 86 -16.0656 2.00000 87 -16.0380 2.00000 88 -16.0192 2.00000 89 -15.8831 2.00000 90 -15.8660 2.00000 91 -15.8444 2.00000 92 -15.8363 2.00000 93 -15.8255 2.00000 94 -15.8203 2.00000 95 -13.4785 2.00000 96 -13.3222 2.00000 97 -13.2014 2.00000 98 -13.1203 2.00000 99 -12.9985 2.00000 100 -12.8219 2.00000 101 -12.6495 2.00000 102 -12.5537 2.00000 103 -12.4069 2.00000 104 -12.3590 2.00000 105 -12.2382 2.00000 106 -12.2240 2.00000 107 -12.1936 2.00000 108 -12.0342 2.00000 109 -11.8413 2.00000 110 -11.8367 2.00000 111 -11.7411 2.00000 112 -11.6765 2.00000 113 -11.6654 2.00000 114 -11.6040 2.00000 115 -11.5431 2.00000 116 -11.3447 2.00000 117 -11.3196 2.00000 118 -11.1662 2.00000 119 -11.0938 2.00000 120 -11.0247 2.00000 121 -10.9653 2.00000 122 -10.9532 2.00000 123 -10.8923 2.00000 124 -10.8491 2.00000 125 -10.7611 2.00000 126 -10.7512 2.00000 127 -10.7019 2.00000 128 -10.6565 2.00000 129 -10.5888 2.00000 130 -10.5829 2.00000 131 -10.4958 2.00000 132 -10.4086 2.00000 133 -10.3897 2.00000 134 -10.2052 2.00000 135 -10.1622 2.00000 136 -10.0971 2.00000 137 -10.0816 2.00000 138 -10.0453 2.00000 139 -9.9539 2.00000 140 -9.9241 2.00000 141 -9.6931 2.00000 142 -9.6559 2.00000 143 -9.5490 2.00000 144 -9.4181 2.00000 145 -9.3717 2.00000 146 -9.3704 2.00000 147 -9.3454 2.00000 148 -9.2771 2.00000 149 -9.2499 2.00000 150 -8.9876 2.00000 151 -8.9704 2.00000 152 -8.9094 2.00000 153 -8.8942 2.00000 154 -8.7039 2.00000 155 -8.4016 2.00000 156 -8.3613 2.00000 157 -8.3456 2.00000 158 -8.3187 2.00000 159 -8.2189 2.00000 160 -8.1675 2.00000 161 -8.0544 2.00000 162 -8.0077 2.00000 163 -7.9657 2.00000 164 -7.9033 2.00000 165 -7.8961 2.00000 166 -7.8377 2.00000 167 -7.8036 2.00000 168 -7.7716 2.00000 169 -7.7412 2.00000 170 -7.6663 2.00000 171 -7.6645 2.00000 172 -7.5812 2.00000 173 -7.5066 2.00000 174 -7.4529 2.00000 175 -7.4447 2.00000 176 -7.3313 2.00000 177 -7.3265 2.00000 178 -7.2848 2.00000 179 -7.2830 2.00000 180 -7.2422 2.00000 181 -7.2262 2.00000 182 -7.1973 2.00000 183 -7.1769 2.00000 184 -7.1049 2.00000 185 -7.0661 2.00000 186 -7.0649 2.00000 187 -7.0027 2.00000 188 -6.9815 2.00000 189 -6.9295 2.00000 190 -6.9063 2.00000 191 -6.8984 2.00000 192 -6.8349 2.00000 193 -6.7568 2.00000 194 -6.7032 2.00000 195 -6.6974 2.00000 196 -6.6427 2.00000 197 -6.6085 2.00000 198 -6.5344 2.00000 199 -6.4526 2.00000 200 -6.4384 2.00000 201 -6.4129 2.00000 202 -6.3372 2.00000 203 -6.2412 2.00000 204 -6.2189 2.00000 205 -6.1951 2.00000 206 -6.1246 2.00000 207 -6.1120 2.00000 208 -6.0839 2.00000 209 -6.0777 2.00000 210 -6.0610 2.00000 211 -6.0497 2.00000 212 -6.0242 2.00000 213 -6.0117 2.00000 214 -6.0093 2.00000 215 -6.0059 2.00000 216 -5.9746 2.00000 217 -5.9478 2.00000 218 -5.9326 2.00000 219 -5.9078 2.00000 220 -5.8836 2.00000 221 -5.8782 2.00000 222 -5.8753 2.00000 223 -5.8182 2.00000 224 -5.8082 2.00000 225 -5.7783 2.00000 226 -5.7758 2.00000 227 -5.7571 2.00000 228 -5.7308 2.00000 229 -5.6963 2.00000 230 -5.6846 2.00000 231 -5.6562 2.00000 232 -5.6391 2.00000 233 -5.6245 2.00000 234 -5.5414 2.00000 235 -5.5224 2.00000 236 -5.4656 2.00000 237 -5.4167 2.00000 238 -5.3191 2.00000 239 -5.2907 2.00000 240 -5.2586 2.00000 241 -5.2168 2.00000 242 -5.1906 2.00000 243 -5.1605 2.00000 244 -5.1506 2.00000 245 -5.1358 2.00000 246 -5.1030 2.00000 247 -5.0919 2.00000 248 -5.0826 2.00000 249 -5.0630 2.00000 250 -5.0415 2.00000 251 -5.0189 2.00000 252 -5.0144 2.00000 253 -5.0006 2.00000 254 -4.9889 2.00000 255 -4.9662 2.00000 256 -4.9264 2.00000 257 -4.8766 2.00000 258 -4.8256 2.00000 259 -4.8091 2.00000 260 -4.7874 2.00000 261 -4.7857 2.00000 262 -4.7405 2.00000 263 -4.7304 2.00000 264 -4.7044 2.00000 265 -4.6806 2.00000 266 -4.5775 2.00000 267 -4.4599 2.00000 268 -4.3192 2.00000 269 -3.9137 2.00000 270 -3.7418 2.00000 271 -3.6043 2.00000 272 -3.4657 2.00000 273 -3.1551 2.00000 274 -3.1003 2.00000 275 -3.0964 2.00000 276 -3.0696 2.00000 277 -3.0266 2.00000 278 -2.9453 2.00000 279 -2.9206 2.00000 280 -2.9007 2.00000 281 -0.5600 0.00000 282 0.2218 0.00000 283 0.2594 0.00000 284 0.6982 0.00000 285 1.1246 0.00000 286 1.1823 0.00000 287 1.2012 0.00000 288 1.3662 0.00000 289 1.4640 0.00000 290 1.5522 0.00000 291 1.7342 0.00000 292 1.7642 0.00000 293 1.8147 0.00000 294 1.8573 0.00000 295 1.9841 0.00000 296 2.0512 0.00000 297 2.0934 0.00000 298 2.1831 0.00000 299 2.2408 0.00000 300 2.2608 0.00000 301 2.3561 0.00000 302 2.3861 0.00000 303 2.4397 0.00000 304 2.4797 0.00000 305 2.5816 0.00000 306 2.6392 0.00000 307 2.6964 0.00000 308 2.7804 0.00000 309 2.7938 0.00000 310 2.8035 0.00000 311 2.8553 0.00000 312 2.8741 0.00000 313 2.9074 0.00000 314 2.9639 0.00000 315 3.0521 0.00000 316 3.0568 0.00000 317 3.1411 0.00000 318 3.1722 0.00000 319 3.1852 0.00000 320 3.1962 0.00000 321 3.2904 0.00000 322 3.2921 0.00000 323 3.3407 0.00000 324 3.3798 0.00000 325 3.4212 0.00000 326 3.4220 0.00000 327 3.5065 0.00000 328 3.5080 0.00000 329 3.5498 0.00000 330 3.5506 0.00000 331 3.6071 0.00000 332 3.6730 0.00000 333 3.6747 0.00000 334 3.7253 0.00000 335 3.7262 0.00000 336 3.7562 0.00000 337 3.7867 0.00000 338 3.8314 0.00000 339 3.8812 0.00000 340 3.8913 0.00000 341 3.9400 0.00000 342 3.9433 0.00000 343 3.9821 0.00000 344 4.0166 0.00000 345 4.0239 0.00000 346 4.0450 0.00000 347 4.0570 0.00000 348 4.0877 0.00000 349 4.1230 0.00000 350 4.1419 0.00000 351 4.1752 0.00000 352 4.1795 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8020 2.00000 2 -33.2964 2.00000 3 -33.2127 2.00000 4 -33.2127 2.00000 5 -32.6379 2.00000 6 -32.5377 2.00000 7 -32.3212 2.00000 8 -32.3207 2.00000 9 -27.5121 2.00000 10 -27.5049 2.00000 11 -27.0972 2.00000 12 -27.0890 2.00000 13 -25.5848 2.00000 14 -25.5785 2.00000 15 -25.4538 2.00000 16 -25.4482 2.00000 17 -25.0008 2.00000 18 -24.9989 2.00000 19 -24.7898 2.00000 20 -24.7867 2.00000 21 -24.7567 2.00000 22 -24.7549 2.00000 23 -24.5046 2.00000 24 -24.5029 2.00000 25 -24.2467 2.00000 26 -24.1142 2.00000 27 -23.7462 2.00000 28 -23.7159 2.00000 29 -23.6862 2.00000 30 -23.6699 2.00000 31 -23.4080 2.00000 32 -23.3489 2.00000 33 -23.3371 2.00000 34 -23.3155 2.00000 35 -23.3113 2.00000 36 -23.2601 2.00000 37 -23.2002 2.00000 38 -23.1856 2.00000 39 -23.1002 2.00000 40 -23.0942 2.00000 41 -23.0228 2.00000 42 -22.9643 2.00000 43 -22.9038 2.00000 44 -22.8861 2.00000 45 -22.8366 2.00000 46 -22.7581 2.00000 47 -22.7546 2.00000 48 -22.7399 2.00000 49 -22.7351 2.00000 50 -22.3914 2.00000 51 -21.5082 2.00000 52 -21.4977 2.00000 53 -21.4172 2.00000 54 -21.4142 2.00000 55 -21.3782 2.00000 56 -21.3553 2.00000 57 -21.3387 2.00000 58 -21.3242 2.00000 59 -21.2699 2.00000 60 -21.2580 2.00000 61 -21.2396 2.00000 62 -21.2258 2.00000 63 -17.9973 2.00000 64 -17.8856 2.00000 65 -17.8172 2.00000 66 -17.7736 2.00000 67 -17.7646 2.00000 68 -17.6793 2.00000 69 -17.6556 2.00000 70 -17.3189 2.00000 71 -17.2419 2.00000 72 -17.1469 2.00000 73 -17.1413 2.00000 74 -16.8237 2.00000 75 -16.7776 2.00000 76 -16.7560 2.00000 77 -16.7294 2.00000 78 -16.7149 2.00000 79 -16.7076 2.00000 80 -16.6414 2.00000 81 -16.6403 2.00000 82 -16.5574 2.00000 83 -16.1634 2.00000 84 -16.1543 2.00000 85 -16.0714 2.00000 86 -16.0671 2.00000 87 -16.0386 2.00000 88 -16.0191 2.00000 89 -15.8824 2.00000 90 -15.8663 2.00000 91 -15.8443 2.00000 92 -15.8344 2.00000 93 -15.8263 2.00000 94 -15.8204 2.00000 95 -13.4292 2.00000 96 -13.2718 2.00000 97 -13.1920 2.00000 98 -13.1247 2.00000 99 -13.0589 2.00000 100 -12.9048 2.00000 101 -12.6458 2.00000 102 -12.5531 2.00000 103 -12.4035 2.00000 104 -12.3563 2.00000 105 -12.2400 2.00000 106 -12.2238 2.00000 107 -12.1945 2.00000 108 -12.0319 2.00000 109 -11.8745 2.00000 110 -11.8637 2.00000 111 -11.7576 2.00000 112 -11.6637 2.00000 113 -11.6292 2.00000 114 -11.5324 2.00000 115 -11.5274 2.00000 116 -11.3356 2.00000 117 -11.3257 2.00000 118 -11.1940 2.00000 119 -11.1043 2.00000 120 -11.0649 2.00000 121 -10.9361 2.00000 122 -10.9055 2.00000 123 -10.9007 2.00000 124 -10.8510 2.00000 125 -10.7966 2.00000 126 -10.7919 2.00000 127 -10.7406 2.00000 128 -10.6566 2.00000 129 -10.5769 2.00000 130 -10.5686 2.00000 131 -10.4428 2.00000 132 -10.4113 2.00000 133 -10.3743 2.00000 134 -10.1695 2.00000 135 -10.1569 2.00000 136 -10.0927 2.00000 137 -10.0871 2.00000 138 -10.0480 2.00000 139 -9.9666 2.00000 140 -9.9196 2.00000 141 -9.7124 2.00000 142 -9.6787 2.00000 143 -9.5588 2.00000 144 -9.4206 2.00000 145 -9.4086 2.00000 146 -9.3502 2.00000 147 -9.3223 2.00000 148 -9.2754 2.00000 149 -9.1374 2.00000 150 -9.0380 2.00000 151 -8.9811 2.00000 152 -8.9479 2.00000 153 -8.8878 2.00000 154 -8.6796 2.00000 155 -8.4485 2.00000 156 -8.4061 2.00000 157 -8.3717 2.00000 158 -8.2991 2.00000 159 -8.2126 2.00000 160 -8.1643 2.00000 161 -7.9917 2.00000 162 -7.9880 2.00000 163 -7.9626 2.00000 164 -7.9580 2.00000 165 -7.9185 2.00000 166 -7.8393 2.00000 167 -7.7695 2.00000 168 -7.7636 2.00000 169 -7.7319 2.00000 170 -7.6455 2.00000 171 -7.6387 2.00000 172 -7.5689 2.00000 173 -7.4965 2.00000 174 -7.4863 2.00000 175 -7.4735 2.00000 176 -7.4088 2.00000 177 -7.3904 2.00000 178 -7.2828 2.00000 179 -7.2336 2.00000 180 -7.2141 2.00000 181 -7.1728 2.00000 182 -7.1549 2.00000 183 -7.1207 2.00000 184 -7.0814 2.00000 185 -7.0565 2.00000 186 -7.0459 2.00000 187 -7.0250 2.00000 188 -6.9395 2.00000 189 -6.9369 2.00000 190 -6.8877 2.00000 191 -6.8857 2.00000 192 -6.8191 2.00000 193 -6.8169 2.00000 194 -6.7181 2.00000 195 -6.7157 2.00000 196 -6.6905 2.00000 197 -6.6624 2.00000 198 -6.5315 2.00000 199 -6.4463 2.00000 200 -6.4093 2.00000 201 -6.3541 2.00000 202 -6.3071 2.00000 203 -6.2763 2.00000 204 -6.2191 2.00000 205 -6.1882 2.00000 206 -6.1468 2.00000 207 -6.1074 2.00000 208 -6.0810 2.00000 209 -6.0500 2.00000 210 -6.0476 2.00000 211 -6.0283 2.00000 212 -6.0227 2.00000 213 -6.0160 2.00000 214 -6.0012 2.00000 215 -5.9893 2.00000 216 -5.9892 2.00000 217 -5.9727 2.00000 218 -5.9566 2.00000 219 -5.9220 2.00000 220 -5.9092 2.00000 221 -5.8660 2.00000 222 -5.8642 2.00000 223 -5.8474 2.00000 224 -5.8077 2.00000 225 -5.7893 2.00000 226 -5.7767 2.00000 227 -5.7620 2.00000 228 -5.7499 2.00000 229 -5.7081 2.00000 230 -5.6875 2.00000 231 -5.6801 2.00000 232 -5.6244 2.00000 233 -5.6125 2.00000 234 -5.5045 2.00000 235 -5.4919 2.00000 236 -5.4614 2.00000 237 -5.4022 2.00000 238 -5.3407 2.00000 239 -5.2824 2.00000 240 -5.2736 2.00000 241 -5.1988 2.00000 242 -5.1935 2.00000 243 -5.1716 2.00000 244 -5.1584 2.00000 245 -5.1542 2.00000 246 -5.1183 2.00000 247 -5.1159 2.00000 248 -5.1000 2.00000 249 -5.0818 2.00000 250 -5.0504 2.00000 251 -5.0475 2.00000 252 -5.0163 2.00000 253 -5.0139 2.00000 254 -4.9620 2.00000 255 -4.9225 2.00000 256 -4.9150 2.00000 257 -4.8827 2.00000 258 -4.8759 2.00000 259 -4.8205 2.00000 260 -4.7980 2.00000 261 -4.7763 2.00000 262 -4.7478 2.00000 263 -4.7320 2.00000 264 -4.7078 2.00000 265 -4.6882 2.00000 266 -4.5743 2.00000 267 -4.4587 2.00000 268 -4.3217 2.00000 269 -3.8670 2.00000 270 -3.7027 2.00000 271 -3.6436 2.00000 272 -3.5050 2.00000 273 -3.1575 2.00000 274 -3.1001 2.00000 275 -3.0970 2.00000 276 -3.0746 2.00000 277 -3.0082 2.00000 278 -2.9350 2.00000 279 -2.9345 2.00000 280 -2.9109 2.00000 281 -0.0685 0.00000 282 -0.0369 0.00000 283 0.5480 0.00000 284 0.7205 0.00000 285 0.7523 0.00000 286 0.9045 0.00000 287 0.9281 0.00000 288 1.2281 0.00000 289 1.6156 0.00000 290 1.7101 0.00000 291 1.7283 0.00000 292 1.7766 0.00000 293 1.8695 0.00000 294 1.8961 0.00000 295 1.9822 0.00000 296 2.0858 0.00000 297 2.1226 0.00000 298 2.1489 0.00000 299 2.2298 0.00000 300 2.3527 0.00000 301 2.3763 0.00000 302 2.4263 0.00000 303 2.5159 0.00000 304 2.5625 0.00000 305 2.5917 0.00000 306 2.6385 0.00000 307 2.6929 0.00000 308 2.6981 0.00000 309 2.7766 0.00000 310 2.7998 0.00000 311 2.8336 0.00000 312 2.8946 0.00000 313 2.9227 0.00000 314 3.0013 0.00000 315 3.0317 0.00000 316 3.0855 0.00000 317 3.1635 0.00000 318 3.1758 0.00000 319 3.2183 0.00000 320 3.2302 0.00000 321 3.2372 0.00000 322 3.2616 0.00000 323 3.2796 0.00000 324 3.3552 0.00000 325 3.3878 0.00000 326 3.4247 0.00000 327 3.4555 0.00000 328 3.4802 0.00000 329 3.5343 0.00000 330 3.5838 0.00000 331 3.6051 0.00000 332 3.6453 0.00000 333 3.6676 0.00000 334 3.7290 0.00000 335 3.7476 0.00000 336 3.7559 0.00000 337 3.7791 0.00000 338 3.7924 0.00000 339 3.8036 0.00000 340 3.8161 0.00000 341 3.8717 0.00000 342 3.8982 0.00000 343 3.9101 0.00000 344 3.9315 0.00000 345 3.9702 0.00000 346 4.0398 0.00000 347 4.0515 0.00000 348 4.0651 0.00000 349 4.1094 0.00000 350 4.1161 0.00000 351 4.1668 0.00000 352 4.1693 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.522 -1.095 -0.000 0.001 -0.001 -0.000 0.001 -0.001 -1.095 -1.335 -0.000 0.003 -0.001 -0.000 0.003 -0.001 -0.000 -0.000 -18.263 -0.000 0.000 -17.963 -0.000 0.000 0.001 0.003 -0.000 -18.268 0.007 -0.000 -17.968 0.007 -0.001 -0.001 0.000 0.007 -18.260 0.000 0.007 -17.961 -0.000 -0.000 -17.963 -0.000 0.000 -17.662 -0.000 0.000 0.001 0.003 -0.000 -17.968 0.007 -0.000 -17.667 0.007 -0.001 -0.001 0.000 0.007 -17.961 0.000 0.007 -17.659 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.000 -0.000 0.002 -0.000 0.000 0.002 -0.000 0.000 -0.003 -0.001 0.000 0.003 0.001 0.000 0.003 0.001 0.006 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.020 0.000 -0.048 0.021 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.195 0.000 -0.224 0.087 0.000 0.190 -0.073 0.000 0.000 -0.009 0.008 0.001 0.000 0.000 3.143 0.000 0.000 -1.131 0.000 0.000 0.056 -0.040 0.000 0.000 0.000 0.047 -0.224 0.000 2.596 0.368 0.000 -0.650 -0.296 0.000 0.000 -0.037 0.005 0.008 -0.020 0.087 0.000 0.368 3.171 0.000 -0.296 -1.138 0.000 0.000 -0.015 -0.026 -0.026 0.000 0.000 -1.131 0.000 0.000 1.130 0.000 0.000 -0.049 0.032 0.000 0.000 0.000 -0.048 0.190 0.000 -0.650 -0.296 0.000 0.713 0.226 0.000 0.000 0.029 -0.003 -0.007 0.021 -0.073 0.000 -0.296 -1.138 0.000 0.226 1.116 0.000 0.000 0.012 0.020 0.025 0.000 0.000 0.056 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.040 0.000 0.000 0.032 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.009 0.000 -0.037 -0.015 0.000 0.029 0.012 0.000 0.000 0.005 -0.001 -0.001 -0.004 0.008 0.000 0.005 -0.026 0.000 -0.003 0.020 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.008 -0.026 0.000 -0.007 0.025 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130492 Edisp (eV): -9.52794 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127403.07064126717.05489************ -0.00000 -0.00000 711.77026 Hartree136411.25146136408.59776************ -0.00000 -0.00000 440.45219 E(xc) -2505.60883 -2509.44053 -2506.59642 -0.00000 -0.00000 2.14359 Local ************************254693.14438 0.00000 0.00000 -1102.17275 n-local -683.20788 -691.92281 -680.78194 0.00000 -0.00000 -2.78161 augment 154.50280 170.05029 155.94898 0.00000 0.00000 -2.65046 Kinetic 10156.40973 10374.39835 10178.17956 0.00000 -0.00000 -47.07983 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.70772 -11.20316 -8.35958 -0.00000 -0.00000 0.41319 ------------------------------------------------------------------------------------- Total -5.33883 -5.67806 -3.80071 0.00000 0.00000 0.09458 in kB -2.21940 -2.36043 -1.57999 0.00000 0.00000 0.03932 external pressure = -2.05 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.602E+02 0.346E-11 0.134E+04 0.596E+02 -.568E-13 -.133E+04 0.571E+00 0.000E+00 -.136E+01 0.545E-02 -.262E-11 0.745E-02 -.510E+02 -.136E-11 0.874E+03 0.504E+02 -.741E-13 -.871E+03 0.534E+00 0.000E+00 -.318E+01 -.161E-02 0.127E-12 0.520E-02 0.865E+02 -.659E+02 0.667E+03 -.867E+02 0.654E+02 -.664E+03 0.112E+00 0.424E+00 -.240E+01 -.591E-03 -.139E-02 0.138E-02 0.865E+02 0.659E+02 0.667E+03 -.867E+02 -.654E+02 -.664E+03 0.112E+00 -.424E+00 -.240E+01 -.591E-03 0.139E-02 0.138E-02 -.826E+02 0.157E-11 0.774E+03 0.823E+02 0.127E-12 -.773E+03 0.330E+00 0.000E+00 -.603E+00 0.382E-02 -.126E-11 0.623E-02 -.604E+02 0.229E-11 0.135E+04 0.591E+02 0.976E-14 -.134E+04 0.129E+01 0.000E+00 -.255E+01 -.528E-03 -.260E-12 0.382E-02 -.580E+01 -.440E+02 0.135E+04 0.695E+01 0.444E+02 -.135E+04 -.105E+01 -.440E+00 -.307E+01 -.550E-02 -.355E-02 0.448E-02 -.580E+01 0.440E+02 0.135E+04 0.695E+01 -.444E+02 -.135E+04 -.105E+01 0.440E+00 -.307E+01 -.550E-02 0.355E-02 0.448E-02 -.470E+01 0.212E+02 0.230E+03 0.441E+01 -.205E+02 -.229E+03 0.300E+00 -.643E+00 -.108E+01 0.565E-03 -.443E-03 0.201E-02 -.470E+01 -.212E+02 0.230E+03 0.441E+01 0.205E+02 -.229E+03 0.300E+00 0.643E+00 -.108E+01 0.565E-03 0.443E-03 0.201E-02 -.140E+02 0.624E+01 -.130E+03 0.139E+02 -.563E+01 0.132E+03 0.675E-01 -.605E+00 -.189E+01 0.789E-05 0.187E-04 -.123E-02 -.140E+02 -.624E+01 -.130E+03 0.139E+02 0.563E+01 0.132E+03 0.675E-01 0.605E+00 -.189E+01 0.789E-05 -.187E-04 -.123E-02 0.112E+02 -.162E-13 -.152E+03 -.116E+02 0.597E-13 0.153E+03 0.324E+00 0.000E+00 -.151E+01 0.141E-02 -.183E-12 -.936E-03 0.540E+01 -.117E-11 -.136E+03 -.503E+01 0.309E-13 0.137E+03 -.368E+00 0.000E+00 -.119E+01 -.158E-02 0.561E-12 -.178E-03 -.655E+00 0.199E+02 -.151E+03 0.395E+00 -.197E+02 0.153E+03 0.250E+00 -.152E+00 -.187E+01 0.424E-03 -.230E-03 -.123E-02 -.655E+00 -.199E+02 -.151E+03 0.395E+00 0.197E+02 0.153E+03 0.250E+00 0.152E+00 -.187E+01 0.424E-03 0.230E-03 -.123E-02 0.595E+01 0.271E+02 0.786E+02 -.618E+01 -.291E+02 -.746E+02 0.188E+00 0.203E+01 -.414E+01 0.698E-02 -.419E-02 0.227E-02 0.595E+01 -.271E+02 0.786E+02 -.618E+01 0.291E+02 -.746E+02 0.188E+00 -.203E+01 -.414E+01 0.698E-02 0.419E-02 0.227E-02 -.328E+01 0.133E+02 0.109E+03 0.458E+01 -.139E+02 -.109E+03 -.127E+01 0.662E+00 -.574E+00 -.649E-02 0.442E-02 0.392E-02 -.328E+01 -.133E+02 0.109E+03 0.458E+01 0.139E+02 -.109E+03 -.127E+01 -.662E+00 -.574E+00 -.649E-02 -.442E-02 0.392E-02 0.222E+02 0.433E+02 -.859E+03 -.206E+02 -.438E+02 0.866E+03 -.163E+01 0.514E+00 -.684E+01 0.528E-02 0.406E-03 -.575E-02 0.222E+02 -.433E+02 -.859E+03 -.206E+02 0.438E+02 0.866E+03 -.163E+01 -.514E+00 -.684E+01 0.528E-02 -.406E-03 -.575E-02 -.848E+01 0.161E+02 -.845E+03 0.928E+01 -.148E+02 0.853E+03 -.813E+00 -.134E+01 -.772E+01 -.732E-02 0.227E-02 -.538E-02 -.848E+01 -.161E+02 -.845E+03 0.928E+01 0.148E+02 0.853E+03 -.813E+00 0.134E+01 -.772E+01 -.732E-02 -.227E-02 -.538E-02 0.114E+02 -.222E-11 0.866E+03 -.112E+02 -.555E-13 -.866E+03 -.163E+00 0.000E+00 0.123E+00 -.400E-02 -.475E-13 0.351E-02 -.633E+02 -.252E-11 0.288E+03 0.633E+02 -.413E-13 -.287E+03 -.121E+00 0.000E+00 -.777E+00 0.111E-02 0.255E-11 0.651E-02 -.488E+02 -.546E+02 0.622E+03 0.492E+02 0.549E+02 -.621E+03 -.336E+00 -.229E+00 -.691E+00 0.239E-03 0.138E-02 0.532E-02 -.488E+02 0.546E+02 0.622E+03 0.492E+02 -.549E+02 -.621E+03 -.336E+00 0.229E+00 -.691E+00 0.239E-03 -.138E-02 0.532E-02 0.127E+02 -.562E-13 0.100E+04 -.121E+02 0.409E-13 -.100E+04 -.612E+00 0.000E+00 0.559E+00 -.118E-02 0.314E-12 0.759E-03 0.282E+02 0.108E-11 0.110E+04 -.287E+02 0.346E-13 -.110E+04 0.558E+00 0.000E+00 0.621E+00 0.471E-02 0.758E-12 0.814E-02 0.484E+02 -.326E+02 0.110E+04 -.490E+02 0.330E+02 -.110E+04 0.533E+00 -.403E+00 0.102E+01 0.148E-02 -.675E-02 0.658E-02 0.484E+02 0.326E+02 0.110E+04 -.490E+02 -.330E+02 -.110E+04 0.533E+00 0.403E+00 0.102E+01 0.148E-02 0.675E-02 0.658E-02 -.146E+03 -.133E+03 -.143E+03 0.172E+03 0.161E+03 0.161E+03 -.263E+02 -.281E+02 -.184E+02 -.120E-01 0.633E-02 -.254E-02 -.146E+03 0.133E+03 -.143E+03 0.172E+03 -.161E+03 0.161E+03 -.263E+02 0.281E+02 -.184E+02 -.120E-01 -.633E-02 -.254E-02 -.129E+03 0.245E+03 -.303E+02 0.156E+03 -.281E+03 0.361E+02 -.273E+02 0.358E+02 -.585E+01 0.158E-02 -.128E-02 0.253E-02 -.129E+03 -.245E+03 -.303E+02 0.156E+03 0.281E+03 0.361E+02 -.273E+02 -.358E+02 -.585E+01 0.158E-02 0.128E-02 0.253E-02 0.234E+03 0.658E+02 -.131E+03 -.276E+03 -.726E+02 0.147E+03 0.424E+02 0.685E+01 -.160E+02 0.174E-01 -.120E-02 -.480E-02 0.234E+03 -.658E+02 -.131E+03 -.276E+03 0.726E+02 0.147E+03 0.424E+02 -.685E+01 -.160E+02 0.174E-01 0.120E-02 -.480E-02 -.877E+02 -.200E+03 -.846E+02 0.102E+03 0.238E+03 0.961E+02 -.138E+02 -.382E+02 -.116E+02 0.909E-02 -.252E-02 0.767E-02 -.877E+02 0.200E+03 -.846E+02 0.102E+03 -.238E+03 0.961E+02 -.138E+02 0.382E+02 -.116E+02 0.909E-02 0.252E-02 0.767E-02 -.538E+02 0.216E+03 -.570E+02 0.605E+02 -.256E+03 0.681E+02 -.669E+01 0.403E+02 -.111E+02 0.695E-03 0.140E-01 0.102E-01 -.538E+02 -.216E+03 -.570E+02 0.605E+02 0.256E+03 0.681E+02 -.669E+01 -.403E+02 -.111E+02 0.695E-03 -.140E-01 0.102E-01 0.199E+03 -.396E+02 0.112E+02 -.236E+03 0.522E+02 -.406E+01 0.372E+02 -.127E+02 -.713E+01 -.924E-02 -.125E-02 -.254E-02 0.199E+03 0.396E+02 0.112E+02 -.236E+03 -.522E+02 -.406E+01 0.372E+02 0.127E+02 -.713E+01 -.924E-02 0.125E-02 -.254E-02 0.167E+02 -.184E+02 0.611E+03 -.220E+02 0.288E+02 -.643E+03 0.531E+01 -.104E+02 0.329E+02 0.849E-02 -.113E-01 -.602E-03 0.167E+02 0.184E+02 0.611E+03 -.220E+02 -.288E+02 -.643E+03 0.531E+01 0.104E+02 0.329E+02 0.849E-02 0.113E-01 -.602E-03 -.691E+02 0.173E+02 0.654E+03 0.770E+02 -.162E+02 -.695E+03 -.795E+01 -.118E+01 0.412E+02 -.115E-01 0.493E-02 0.153E-01 -.691E+02 -.173E+02 0.654E+03 0.770E+02 0.162E+02 -.695E+03 -.795E+01 0.118E+01 0.412E+02 -.115E-01 -.493E-02 0.153E-01 0.128E+03 0.255E-12 -.170E+03 -.916E+02 0.592E-12 0.185E+03 -.365E+02 0.000E+00 -.153E+02 0.427E-02 0.143E-11 -.662E-02 -.373E+02 0.431E+02 0.629E+03 0.598E+02 -.258E+02 -.635E+03 -.224E+02 -.173E+02 0.588E+01 0.404E-03 0.192E-01 0.179E-01 -.373E+02 -.431E+02 0.629E+03 0.598E+02 0.258E+02 -.635E+03 -.224E+02 0.173E+02 0.588E+01 0.404E-03 -.192E-01 0.179E-01 -.188E+03 -.112E+03 -.224E+03 0.211E+03 0.110E+03 0.260E+03 -.226E+02 0.243E+01 -.365E+02 -.873E-02 -.864E-02 -.112E-02 -.188E+03 0.112E+03 -.224E+03 0.211E+03 -.110E+03 0.260E+03 -.226E+02 -.243E+01 -.365E+02 -.873E-02 0.864E-02 -.112E-02 -.176E+02 0.157E+03 -.307E+03 -.115E+02 -.149E+03 0.332E+03 0.291E+02 -.733E+01 -.249E+02 -.766E-02 -.203E-04 -.830E-02 -.176E+02 -.157E+03 -.307E+03 -.115E+02 0.149E+03 0.332E+03 0.291E+02 0.733E+01 -.249E+02 -.766E-02 0.203E-04 -.830E-02 0.489E+02 0.677E+02 0.539E+03 -.590E+02 -.429E+02 -.555E+03 0.102E+02 -.248E+02 0.159E+02 -.700E-02 0.252E-02 0.362E-02 0.489E+02 -.677E+02 0.539E+03 -.590E+02 0.429E+02 -.555E+03 0.102E+02 0.248E+02 0.159E+02 -.700E-02 -.252E-02 0.362E-02 0.721E+02 -.250E+03 -.644E+03 -.822E+02 0.284E+03 0.632E+03 0.100E+02 -.344E+02 0.120E+02 -.116E-01 0.478E-02 -.132E-01 0.721E+02 0.250E+03 -.644E+03 -.822E+02 -.284E+03 0.632E+03 0.100E+02 0.344E+02 0.120E+02 -.116E-01 -.478E-02 -.132E-01 0.133E+03 0.288E+03 -.750E+03 -.149E+03 -.321E+03 0.744E+03 0.161E+02 0.336E+02 0.612E+01 0.522E-02 -.533E-02 -.110E-01 0.133E+03 -.288E+03 -.750E+03 -.149E+03 0.321E+03 0.744E+03 0.161E+02 -.336E+02 0.612E+01 0.522E-02 0.533E-02 -.110E-01 -.263E+03 0.219E+02 -.654E+03 0.299E+03 -.169E+02 0.641E+03 -.361E+02 -.500E+01 0.134E+02 0.762E-02 -.114E-02 -.838E-02 -.263E+03 -.219E+02 -.654E+03 0.299E+03 0.169E+02 0.641E+03 -.361E+02 0.500E+01 0.134E+02 0.762E-02 0.114E-02 -.838E-02 0.186E+03 -.196E+03 -.720E+03 -.207E+03 0.224E+03 0.712E+03 0.210E+02 -.278E+02 0.848E+01 0.166E-02 0.632E-02 -.374E-03 0.186E+03 0.196E+03 -.720E+03 -.207E+03 -.224E+03 0.712E+03 0.210E+02 0.278E+02 0.848E+01 0.166E-02 -.632E-02 -.374E-03 0.130E+03 0.221E+03 -.659E+03 -.147E+03 -.248E+03 0.648E+03 0.168E+02 0.265E+02 0.110E+02 -.105E-01 0.185E-02 -.503E-03 0.130E+03 -.221E+03 -.659E+03 -.147E+03 0.248E+03 0.648E+03 0.168E+02 -.265E+02 0.110E+02 -.105E-01 -.185E-02 -.503E-03 -.280E+03 0.569E+02 -.750E+03 0.320E+03 -.644E+02 0.746E+03 -.401E+02 0.750E+01 0.478E+01 -.109E-01 0.208E-02 -.365E-02 -.280E+03 -.569E+02 -.750E+03 0.320E+03 0.644E+02 0.746E+03 -.401E+02 -.750E+01 0.478E+01 -.109E-01 -.208E-02 -.365E-02 0.140E+01 0.487E+02 -.125E+04 0.302E+01 -.475E+02 0.131E+04 -.444E+01 -.129E+01 -.531E+02 0.637E-02 -.110E-02 -.390E-02 0.140E+01 -.487E+02 -.125E+04 0.302E+01 0.475E+02 0.131E+04 -.444E+01 0.129E+01 -.531E+02 0.637E-02 0.110E-02 -.390E-02 0.349E+02 0.195E+02 -.125E+04 -.426E+02 -.202E+02 0.130E+04 0.771E+01 0.675E+00 -.536E+02 -.389E-02 0.576E-02 -.716E-02 0.349E+02 -.195E+02 -.125E+04 -.426E+02 0.202E+02 0.130E+04 0.771E+01 -.675E+00 -.536E+02 -.389E-02 -.576E-02 -.716E-02 -.126E+03 -.533E-13 -.587E+03 0.950E+02 -.142E-12 0.569E+03 0.314E+02 0.000E+00 0.180E+02 -.729E-02 0.336E-11 0.103E-01 0.138E+03 -.144E-11 -.259E+03 -.103E+03 0.923E-13 0.268E+03 -.355E+02 0.000E+00 -.838E+01 0.300E-02 -.861E-12 0.109E-02 -.147E+03 0.829E-12 -.570E+03 0.116E+03 0.230E-12 0.558E+03 0.304E+02 0.000E+00 0.112E+02 -.122E-02 -.592E-12 -.117E-01 -.132E+01 -.646E+02 0.901E+03 -.682E+01 0.970E+02 -.907E+03 0.815E+01 -.324E+02 0.575E+01 0.238E-02 0.389E-02 0.513E-02 -.132E+01 0.646E+02 0.901E+03 -.682E+01 -.970E+02 -.907E+03 0.815E+01 0.324E+02 0.575E+01 0.238E-02 -.389E-02 0.513E-02 0.123E+03 -.129E+03 -.567E+03 -.122E+03 0.128E+03 0.529E+03 -.111E+01 0.107E+01 0.383E+02 -.248E-02 0.145E-01 0.295E-02 0.123E+03 0.129E+03 -.567E+03 -.122E+03 -.128E+03 0.529E+03 -.111E+01 -.107E+01 0.383E+02 -.248E-02 -.145E-01 0.295E-02 0.101E+03 0.165E+03 -.546E+03 -.109E+03 -.167E+03 0.510E+03 0.803E+01 0.119E+01 0.353E+02 0.323E-02 -.553E-03 -.876E-02 0.101E+03 -.165E+03 -.546E+03 -.109E+03 0.167E+03 0.510E+03 0.803E+01 -.119E+01 0.353E+02 0.323E-02 0.553E-03 -.876E-02 0.150E+02 0.619E+01 0.862E+03 0.575E+01 0.360E+01 -.838E+03 -.208E+02 -.977E+01 -.241E+02 0.551E-02 0.405E-02 0.419E-02 0.150E+02 -.619E+01 0.862E+03 0.575E+01 -.360E+01 -.838E+03 -.208E+02 0.977E+01 -.241E+02 0.551E-02 -.405E-02 0.419E-02 0.613E+02 0.524E-12 0.274E+03 -.384E+02 0.524E-13 -.242E+03 -.230E+02 0.000E+00 -.320E+02 0.863E-03 -.114E-11 -.425E-02 -.135E+03 -.181E-11 -.948E+03 0.140E+03 0.179E-12 0.908E+03 -.506E+01 0.000E+00 0.396E+02 0.195E-01 -.110E-11 -.115E-01 0.417E+02 0.117E-12 0.873E+02 -.436E+02 -.153E-14 -.955E+02 0.186E+01 0.000E+00 0.829E+01 0.254E-03 0.202E-12 0.500E-03 0.894E+02 0.353E-12 -.928E+02 -.966E+02 0.212E-12 0.975E+02 0.708E+01 0.000E+00 -.468E+01 0.233E-03 0.239E-12 -.494E-03 0.537E+02 0.954E+01 0.149E+03 -.596E+02 -.970E+01 -.153E+03 0.581E+01 0.141E+00 0.374E+01 0.216E-03 0.134E-02 0.137E-02 0.537E+02 -.954E+01 0.149E+03 -.596E+02 0.970E+01 -.153E+03 0.581E+01 -.141E+00 0.374E+01 0.216E-03 -.134E-02 0.137E-02 -.105E+01 0.528E+02 0.310E+02 0.857E+00 -.581E+02 -.258E+02 0.172E+00 0.523E+01 -.519E+01 0.402E-03 0.131E-02 0.153E-02 -.105E+01 -.528E+02 0.310E+02 0.857E+00 0.581E+02 -.258E+02 0.172E+00 -.523E+01 -.519E+01 0.402E-03 -.131E-02 0.153E-02 -.419E+02 -.683E+01 0.732E+02 0.447E+02 0.519E+01 -.808E+02 -.272E+01 0.168E+01 0.758E+01 -.938E-03 -.768E-03 0.403E-03 -.419E+02 0.683E+01 0.732E+02 0.447E+02 -.519E+01 -.808E+02 -.272E+01 -.168E+01 0.758E+01 -.938E-03 0.768E-03 0.403E-03 0.203E+02 -.445E+02 -.190E+02 -.273E+02 0.479E+02 0.185E+02 0.706E+01 -.338E+01 0.490E+00 -.487E-03 -.880E-03 -.472E-04 0.203E+02 0.445E+02 -.190E+02 -.273E+02 -.479E+02 0.185E+02 0.706E+01 0.338E+01 0.490E+00 -.487E-03 0.880E-03 -.472E-04 -.629E+02 0.266E+02 -.690E+02 0.707E+02 -.256E+02 0.710E+02 -.774E+01 -.108E+01 -.199E+01 0.102E-02 0.325E-03 -.815E-03 -.629E+02 -.266E+02 -.690E+02 0.707E+02 0.256E+02 0.710E+02 -.774E+01 0.108E+01 -.199E+01 0.102E-02 -.325E-03 -.815E-03 -.558E+01 0.510E+02 0.531E+02 0.502E+01 -.548E+02 -.605E+02 0.588E+00 0.377E+01 0.735E+01 -.225E-03 0.315E-03 -.155E-03 -.558E+01 -.510E+02 0.531E+02 0.502E+01 0.548E+02 -.605E+02 0.588E+00 -.377E+01 0.735E+01 -.225E-03 -.315E-03 -.155E-03 0.855E+01 0.886E+02 0.975E+02 -.861E+01 -.966E+02 -.989E+02 0.766E-01 0.788E+01 0.133E+01 -.651E-03 0.102E-02 0.954E-03 0.855E+01 -.886E+02 0.975E+02 -.861E+01 0.966E+02 -.989E+02 0.766E-01 -.788E+01 0.133E+01 -.651E-03 -.102E-02 0.954E-03 -.152E+02 0.262E+01 0.139E+02 0.187E+02 -.141E+01 -.790E+01 -.349E+01 -.124E+01 -.598E+01 -.427E-03 0.261E-03 0.126E-02 -.152E+02 -.262E+01 0.139E+02 0.187E+02 0.141E+01 -.790E+01 -.349E+01 0.124E+01 -.598E+01 -.427E-03 -.261E-03 0.126E-02 -.359E+02 0.255E-12 -.218E+03 0.368E+02 -.224E-13 0.226E+03 -.873E+00 0.000E+00 -.849E+01 -.752E-03 0.366E-12 -.152E-03 -.932E+02 -.126E-12 -.537E+02 0.101E+03 -.126E-13 0.501E+02 -.774E+01 0.000E+00 0.363E+01 0.553E-03 0.466E-12 0.905E-04 0.439E+02 -.531E-14 0.528E+02 -.467E+02 0.147E-13 -.604E+02 0.276E+01 0.000E+00 0.762E+01 0.247E-03 -.223E-12 0.203E-03 -.390E+02 -.702E-12 -.180E+03 0.399E+02 0.347E-13 0.187E+03 -.824E+00 0.000E+00 -.700E+01 0.556E-03 -.112E-12 -.947E-03 0.932E+02 0.262E-12 -.116E+03 -.999E+02 0.182E-13 0.121E+03 0.665E+01 0.000E+00 -.525E+01 -.125E-03 -.631E-13 0.682E-05 -.106E+03 0.177E-12 -.555E+02 0.114E+03 0.336E-13 0.520E+02 -.773E+01 0.000E+00 0.354E+01 -.564E-03 -.172E-12 -.916E-03 -.505E+02 0.220E+02 0.966E+02 0.556E+02 -.244E+02 -.928E+02 -.508E+01 0.235E+01 -.381E+01 -.203E-03 0.341E-03 0.566E-03 -.505E+02 -.220E+02 0.966E+02 0.556E+02 0.244E+02 -.928E+02 -.508E+01 -.235E+01 -.381E+01 -.203E-03 -.341E-03 0.566E-03 0.200E+02 0.491E+02 0.193E+03 -.221E+02 -.553E+02 -.197E+03 0.210E+01 0.611E+01 0.398E+01 0.390E-03 0.203E-03 0.742E-03 0.200E+02 -.491E+02 0.193E+03 -.221E+02 0.553E+02 -.197E+03 0.210E+01 -.611E+01 0.398E+01 0.390E-03 -.203E-03 0.742E-03 0.629E+02 -.193E+02 -.164E+03 -.696E+02 0.174E+02 0.168E+03 0.670E+01 0.188E+01 -.430E+01 -.103E-02 0.792E-03 -.302E-03 0.629E+02 0.193E+02 -.164E+03 -.696E+02 -.174E+02 0.168E+03 0.670E+01 -.188E+01 -.430E+01 -.103E-02 -.792E-03 -.302E-03 -.913E+01 -.466E+02 -.163E+03 0.148E+02 0.500E+02 0.167E+03 -.570E+01 -.343E+01 -.392E+01 -.294E-03 0.896E-03 -.332E-03 -.913E+01 0.466E+02 -.163E+03 0.148E+02 -.500E+02 0.167E+03 -.570E+01 0.343E+01 -.392E+01 -.294E-03 -.896E-03 -.332E-03 0.433E+02 0.151E+02 -.191E+03 -.478E+02 -.124E+02 0.198E+03 0.443E+01 -.268E+01 -.636E+01 0.578E-03 0.123E-04 -.125E-02 0.433E+02 -.151E+02 -.191E+03 -.478E+02 0.124E+02 0.198E+03 0.443E+01 0.268E+01 -.636E+01 0.578E-03 -.123E-04 -.125E-02 -.116E+02 0.499E+02 -.132E+03 0.172E+02 -.530E+02 0.135E+03 -.559E+01 0.316E+01 -.209E+01 0.516E-04 0.292E-03 -.934E-03 -.116E+02 -.499E+02 -.132E+03 0.172E+02 0.530E+02 0.135E+03 -.559E+01 -.316E+01 -.209E+01 0.516E-04 -.292E-03 -.934E-03 0.175E+02 0.696E+02 0.167E+03 -.188E+02 -.773E+02 -.169E+03 0.126E+01 0.757E+01 0.170E+01 0.304E-03 0.221E-03 0.429E-03 0.175E+02 -.696E+02 0.167E+03 -.188E+02 0.773E+02 -.169E+03 0.126E+01 -.757E+01 0.170E+01 0.304E-03 -.221E-03 0.429E-03 0.456E+02 -.368E+02 0.198E+03 -.500E+02 0.417E+02 -.202E+03 0.439E+01 -.489E+01 0.437E+01 0.646E-03 -.132E-03 0.865E-03 0.456E+02 0.368E+02 0.198E+03 -.500E+02 -.417E+02 -.202E+03 0.439E+01 0.489E+01 0.437E+01 0.646E-03 0.132E-03 0.865E-03 -.169E+02 -.370E-12 0.146E+03 0.197E+02 0.855E-14 -.153E+03 -.276E+01 0.000E+00 0.678E+01 -.193E-03 -.107E-12 0.240E-03 0.653E+02 0.205E-12 -.205E+03 -.729E+02 0.257E-13 0.209E+03 0.760E+01 0.000E+00 -.377E+01 0.122E-02 -.148E-12 -.156E-03 0.848E+02 0.319E-12 0.519E+02 -.931E+02 0.164E-13 -.525E+02 0.822E+01 0.000E+00 0.557E+00 -.549E-03 -.900E-13 -.248E-03 -.799E+02 0.205E-12 -.211E+03 0.862E+02 0.199E-13 0.217E+03 -.626E+01 0.000E+00 -.579E+01 0.186E-02 -.141E-12 -.141E-02 ----------------------------------------------------------------------------------------------- 0.661E+02 -.373E-11 0.128E+03 0.284E-13 0.675E-12 0.750E-11 -.661E+02 0.000E+00 -.128E+03 -.332E-01 -.167E-10 0.331E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.95631 8.02780 1.53251 -0.001994 0.000000 -0.001739 4.45939 8.02780 4.06990 0.000745 0.000000 0.001007 5.58710 13.20189 4.57171 -0.002378 0.003106 -0.001354 5.58710 2.85371 4.57171 -0.002378 -0.003106 -0.001354 0.02008 0.00000 4.20340 -0.000901 0.000000 -0.000977 3.41063 0.00000 1.34680 -0.002294 0.000000 0.000167 2.87376 4.94938 2.17808 -0.000655 -0.000177 0.000063 2.87376 11.10622 2.17808 -0.000655 0.000177 0.000063 8.87546 12.17385 3.26195 0.003952 -0.001168 -0.005311 8.87546 3.88175 3.26195 0.003952 0.001168 -0.005311 1.40019 12.19734 7.98093 -0.003699 0.001265 0.006145 1.40019 3.85826 7.98093 -0.003699 -0.001265 0.006145 8.39109 0.00000 8.22975 0.006495 0.000000 0.004484 3.45845 8.02780 7.96903 0.002231 0.000000 0.004654 6.17210 11.79070 8.21016 0.002785 -0.002570 0.005858 6.17210 4.26490 8.21016 0.002785 0.002570 0.005858 8.53507 13.35050 6.15869 -0.041092 -0.002372 0.000861 8.53507 2.70510 6.15869 -0.041092 0.002372 0.000861 3.78935 10.75224 5.93793 0.004629 0.000923 -0.019403 3.78935 5.30336 5.93793 0.004629 -0.000923 -0.019403 8.52292 13.28442 9.90525 -0.005294 0.002162 -0.002892 8.52292 2.77118 9.90525 -0.005294 -0.002162 -0.002892 3.57097 10.76121 9.81387 0.008600 -0.016806 0.028546 3.57097 5.29439 9.81387 0.008600 0.016806 0.028546 1.38051 8.02780 2.76840 0.000728 0.000000 0.004236 7.55789 8.02780 4.89540 0.003198 0.000000 0.001686 2.76309 14.11874 3.69346 -0.000681 -0.000538 0.000740 2.76309 1.93686 3.69346 -0.000681 0.000538 0.000740 6.44710 0.00000 2.00739 0.001249 0.000000 -0.000558 0.40556 0.00000 1.02440 -0.002810 0.000000 -0.004252 5.69157 5.71357 1.17222 -0.000441 0.002378 -0.002224 5.69157 10.34203 1.17222 -0.000441 -0.002378 -0.002224 4.76750 11.64406 6.59799 -0.001130 -0.015103 -0.004623 4.76750 4.41154 6.59799 -0.001130 0.015103 -0.004623 9.50318 12.28254 6.44691 0.015497 -0.008128 0.001739 9.50318 3.77306 6.44691 0.015497 0.008128 0.001739 7.19562 13.04422 6.66432 0.019470 0.003918 -0.009558 7.19562 3.01138 6.66432 0.019470 -0.003918 -0.009558 9.02930 14.68073 6.61174 0.010044 0.004042 -0.003267 9.02930 1.37487 6.61174 0.010044 -0.004042 -0.003267 3.94490 9.35275 6.39093 0.004103 0.009157 -0.001499 3.94490 6.70285 6.39093 0.004103 -0.009157 -0.001499 2.38844 11.24201 6.19184 -0.007507 0.003842 0.001393 2.38844 4.81359 6.19184 -0.007507 -0.003842 0.001393 8.42303 13.47609 4.63090 0.001552 0.002467 0.011303 8.42303 2.57951 4.63090 0.001552 -0.002467 0.011303 4.03812 10.78417 4.45815 0.000136 0.000457 0.026263 4.03812 5.27143 4.45815 0.000136 -0.000457 0.026263 1.47473 8.02780 7.13018 0.005474 0.000000 -0.004461 7.81101 10.48344 3.18629 0.025136 0.009383 -0.001219 7.81101 5.57216 3.18629 0.025136 -0.009383 -0.001219 2.08955 14.03530 7.10972 0.002586 -0.001567 0.002538 2.08955 2.02030 7.10972 0.002586 0.001567 0.002538 7.32961 10.12251 7.51298 -0.004761 0.006905 0.013662 7.32961 5.93309 7.51298 -0.004761 -0.006905 0.013662 0.80820 10.99468 4.00974 -0.009823 0.015282 -0.008769 0.80820 5.06092 4.00974 -0.009823 -0.015282 -0.008769 2.98291 11.99359 9.15674 -0.006062 0.014812 -0.006545 2.98291 4.06201 9.15674 -0.006062 -0.014812 -0.006545 7.74970 12.06953 9.43759 -0.009367 -0.012649 -0.000400 7.74970 3.98607 9.43759 -0.009367 0.012649 -0.000400 0.24466 13.24590 9.21208 0.024538 -0.005290 -0.002443 0.24466 2.80970 9.21208 0.024538 0.005290 -0.002443 7.77335 14.50715 9.37842 -0.007317 0.010843 0.005406 7.77335 1.54845 9.37842 -0.007317 -0.010843 0.005406 2.85617 9.56834 9.14687 -0.000184 -0.002750 -0.003808 2.85617 6.48726 9.14687 -0.000184 0.002750 -0.003808 5.00814 10.70506 9.42545 0.000401 0.004595 -0.002548 5.00814 5.35054 9.42545 0.000401 -0.004595 -0.002548 8.64170 13.33011 11.33975 0.000975 0.005423 -0.008414 8.64170 2.72549 11.33975 0.000975 -0.005423 -0.008414 3.36332 10.74266 11.23545 0.004586 -0.003773 -0.020499 3.36332 5.31294 11.23545 0.004586 0.003773 -0.020499 5.35904 8.02780 8.67633 -0.007947 0.000000 -0.008714 6.51193 0.00000 7.33166 0.003744 0.000000 0.002059 0.74176 0.00000 8.82223 -0.009814 0.000000 -0.017379 0.58487 2.95808 2.00656 -0.006322 0.004386 -0.001210 0.58487 13.09752 2.00656 -0.006322 -0.004386 -0.001210 5.28563 13.62093 8.71248 -0.003181 -0.001979 0.010255 5.28563 2.43467 8.71248 -0.003181 0.001979 0.010255 0.43122 10.39445 8.63663 0.005559 0.000992 -0.006909 0.43122 5.66115 8.63663 0.005559 -0.000992 -0.006909 7.28069 3.11955 2.07474 0.008131 0.007259 0.009051 7.28069 12.93605 2.07474 0.008131 -0.007259 0.009051 5.33125 0.00000 4.82263 -0.011305 0.000000 0.003552 0.90492 0.00000 11.40776 -0.050166 0.000000 -0.017884 1.23885 8.02780 6.19039 -0.006527 0.000000 0.007798 0.64949 8.02780 7.64330 -0.005841 0.000000 0.002907 6.96024 10.44586 2.64414 -0.017069 0.000092 -0.009417 6.96024 5.60974 2.64414 -0.017069 -0.000092 -0.009417 7.77161 9.76622 3.88014 0.001548 -0.009388 0.007618 7.77161 6.28938 3.88014 0.001548 0.009388 0.007618 2.38863 13.84453 6.19859 -0.000741 -0.001257 -0.000171 2.38863 2.21107 6.19859 -0.000741 0.001257 -0.000171 1.19953 14.45700 7.01214 -0.000600 0.002354 -0.000212 1.19953 1.59860 7.01214 -0.000600 -0.002354 -0.000212 8.28352 10.24288 7.72929 0.013280 0.004484 0.001910 8.28352 5.81272 7.72929 0.013280 -0.004484 0.001910 7.28321 9.68400 6.64340 0.007351 -0.003093 -0.013708 7.28321 6.37160 6.64340 0.007351 0.003093 -0.013708 0.80483 10.02207 3.85522 0.002187 -0.009358 0.002168 0.80483 6.03353 3.85522 0.002187 0.009358 0.002168 1.32086 11.15036 4.86997 0.003922 -0.001281 0.008760 1.32086 4.90524 4.86997 0.003922 0.001281 0.008760 5.47967 8.02780 9.64004 0.005169 0.000000 -0.005186 6.24265 8.02780 8.27903 0.001406 0.000000 -0.002763 6.16197 0.00000 6.41585 -0.005981 0.000000 0.001289 0.87603 0.00000 9.82161 0.006992 0.000000 0.019068 5.73778 0.00000 7.91860 -0.003593 0.000000 -0.002289 1.62410 0.00000 8.42361 0.002406 0.000000 0.001029 1.34295 2.59906 2.57638 0.001265 -0.000755 -0.000286 1.34295 13.45654 2.57638 0.001265 0.000755 -0.000286 0.31258 2.14646 1.49494 -0.001562 -0.001454 -0.001941 0.31258 13.90914 1.49494 -0.001562 0.001454 -0.001941 4.49867 13.40564 9.25830 0.005619 -0.001407 -0.006090 4.49867 2.64996 9.25830 0.005619 0.001407 -0.006090 6.00130 14.05711 9.24605 -0.006085 -0.006525 -0.005665 6.00130 1.99849 9.24605 -0.006085 0.006525 -0.005665 9.52070 10.70752 9.41325 -0.003193 0.004176 0.007655 9.52070 5.34808 9.41325 -0.003193 -0.004176 0.007655 1.27259 9.92849 8.97079 -0.000810 -0.001810 0.000043 1.27259 6.12711 8.97079 -0.000810 0.001810 0.000043 7.10738 2.17313 1.84475 -0.005206 -0.014683 -0.000508 7.10738 13.88247 1.84475 -0.005206 0.014683 -0.000508 6.72228 3.71412 1.51764 -0.006582 0.005646 -0.003563 6.72228 12.34148 1.51764 -0.006582 -0.005646 -0.003563 5.68384 0.00000 3.88735 0.000409 0.000000 0.000424 0.04698 0.00000 11.86482 0.002042 0.000000 -0.009963 4.35737 0.00000 4.73503 0.004150 0.000000 0.003490 1.59910 0.00000 12.08180 0.010513 0.000000 0.023272 ----------------------------------------------------------------------------------- total drift: -0.022333 -0.000000 0.007006 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4818479214 eV energy without entropy= -680.4818479214 energy(sigma->0) = -680.48184792 d Force = 0.9811809E-04[-0.149E-04, 0.211E-03] d Energy = 0.9610681E-04 0.201E-05 d Force = 0.6812651E+00[ 0.681E+00, 0.681E+00] d Ewald = 0.6812659E+00-0.859E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.5334165E-04 (-0.1645509E-02) number of electron 559.9999997 magnetization augmentation part 34.9625620 magnetization free energy = -0.670953967874E+03 energy without entropy= -0.670953967874E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2667877E-04 (-0.3404945E-04) number of electron 559.9999997 magnetization augmentation part 34.9626357 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0627 1.0627 free energy = -0.670953994552E+03 energy without entropy= -0.670953994552E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) : 0.1057902E-05 (-0.9995307E-06) number of electron 559.9999997 magnetization augmentation part 34.9626357 magnetization free energy = -0.670953993494E+03 energy without entropy= -0.670953993494E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1009 2 -39.8101 3 -39.5785 4 -39.5785 5 -39.9220 6 -40.5817 7 -40.4903 8 -40.4903 9 -44.2077 10 -44.2077 11 -42.4125 12 -42.4125 13 -42.3435 14 -42.3812 15 -42.3194 16 -42.3194 17 -99.0816 18 -99.0816 19 -98.7318 20 -98.7318 21 -97.1049 22 -97.1049 23 -97.2281 24 -97.2281 25 -98.1582 26 -98.3652 27 -98.1845 28 -98.1845 29 -98.0959 30 -97.5055 31 -98.1263 32 -98.1263 33 -78.2773 34 -78.2773 35 -78.5381 36 -78.5381 37 -78.5198 38 -78.5198 39 -78.6953 40 -78.6953 41 -78.2796 42 -78.2796 43 -78.4135 44 -78.4135 45 -78.9749 46 -78.9749 47 -78.2531 48 -78.2531 49 -79.3989 50 -80.2970 51 -80.2970 52 -78.9252 53 -78.9252 54 -79.0051 55 -79.0051 56 -79.9882 57 -79.9882 58 -77.0400 59 -77.0400 60 -76.8784 61 -76.8784 62 -76.8335 63 -76.8335 64 -76.9907 65 -76.9907 66 -77.2182 67 -77.2182 68 -76.9410 69 -76.9410 70 -76.1872 71 -76.1872 72 -76.2947 73 -76.2947 74 -78.5354 75 -78.6494 76 -77.9824 77 -80.2102 78 -80.2102 79 -78.1364 80 -78.1364 81 -78.5441 82 -78.5441 83 -80.3667 84 -80.3667 85 -79.5736 86 -77.9127 87 -43.4536 88 -43.2320 89 -43.3156 90 -43.3156 91 -43.5275 92 -43.5275 93 -42.7843 94 -42.7843 95 -42.4322 96 -42.4322 97 -42.3941 98 -42.3941 99 -42.8944 100 -42.8944 101 -43.6412 102 -43.6412 103 -42.6463 104 -42.6463 105 -42.3540 106 -42.4912 107 -42.3613 108 -40.8573 109 -42.5897 110 -42.2769 111 -43.2208 112 -43.2208 113 -43.4013 114 -43.4013 115 -41.7129 116 -41.7129 117 -41.4434 118 -41.4434 119 -42.1730 120 -42.1730 121 -41.3506 122 -41.3506 123 -43.6935 124 -43.6935 125 -43.7858 126 -43.7858 127 -42.9047 128 -41.7037 129 -43.4462 130 -41.9994 E-fermi : -2.6600 XC(G=0): -3.8808 alpha+bet : -3.0568 Fermi energy: -2.6599902825 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8012 2.00000 2 -33.2967 2.00000 3 -33.2126 2.00000 4 -33.2125 2.00000 5 -32.6378 2.00000 6 -32.5368 2.00000 7 -32.3214 2.00000 8 -32.3209 2.00000 9 -27.5126 2.00000 10 -27.5055 2.00000 11 -27.0977 2.00000 12 -27.0895 2.00000 13 -25.5858 2.00000 14 -25.5795 2.00000 15 -25.4531 2.00000 16 -25.4475 2.00000 17 -25.0006 2.00000 18 -24.9987 2.00000 19 -24.7903 2.00000 20 -24.7872 2.00000 21 -24.7569 2.00000 22 -24.7550 2.00000 23 -24.5067 2.00000 24 -24.5050 2.00000 25 -24.2472 2.00000 26 -24.1152 2.00000 27 -23.7476 2.00000 28 -23.7172 2.00000 29 -23.6834 2.00000 30 -23.6676 2.00000 31 -23.4090 2.00000 32 -23.3516 2.00000 33 -23.3415 2.00000 34 -23.3150 2.00000 35 -23.3129 2.00000 36 -23.2602 2.00000 37 -23.1993 2.00000 38 -23.1845 2.00000 39 -23.1034 2.00000 40 -23.0962 2.00000 41 -23.0229 2.00000 42 -22.9633 2.00000 43 -22.9023 2.00000 44 -22.8856 2.00000 45 -22.8371 2.00000 46 -22.7593 2.00000 47 -22.7555 2.00000 48 -22.7393 2.00000 49 -22.7342 2.00000 50 -22.3916 2.00000 51 -21.5105 2.00000 52 -21.4995 2.00000 53 -21.4258 2.00000 54 -21.4210 2.00000 55 -21.3798 2.00000 56 -21.3594 2.00000 57 -21.3295 2.00000 58 -21.3150 2.00000 59 -21.2688 2.00000 60 -21.2562 2.00000 61 -21.2398 2.00000 62 -21.2264 2.00000 63 -17.9947 2.00000 64 -17.8861 2.00000 65 -17.8175 2.00000 66 -17.7789 2.00000 67 -17.7634 2.00000 68 -17.6686 2.00000 69 -17.6497 2.00000 70 -17.3186 2.00000 71 -17.2414 2.00000 72 -17.1730 2.00000 73 -17.1470 2.00000 74 -16.8240 2.00000 75 -16.7780 2.00000 76 -16.7558 2.00000 77 -16.7300 2.00000 78 -16.7145 2.00000 79 -16.7059 2.00000 80 -16.6424 2.00000 81 -16.6408 2.00000 82 -16.5372 2.00000 83 -16.1643 2.00000 84 -16.1536 2.00000 85 -16.0703 2.00000 86 -16.0656 2.00000 87 -16.0371 2.00000 88 -16.0183 2.00000 89 -15.8833 2.00000 90 -15.8662 2.00000 91 -15.8446 2.00000 92 -15.8365 2.00000 93 -15.8256 2.00000 94 -15.8204 2.00000 95 -13.4790 2.00000 96 -13.3226 2.00000 97 -13.2010 2.00000 98 -13.1199 2.00000 99 -12.9988 2.00000 100 -12.8224 2.00000 101 -12.6494 2.00000 102 -12.5537 2.00000 103 -12.4073 2.00000 104 -12.3596 2.00000 105 -12.2389 2.00000 106 -12.2249 2.00000 107 -12.1942 2.00000 108 -12.0349 2.00000 109 -11.8413 2.00000 110 -11.8368 2.00000 111 -11.7417 2.00000 112 -11.6769 2.00000 113 -11.6657 2.00000 114 -11.6041 2.00000 115 -11.5436 2.00000 116 -11.3449 2.00000 117 -11.3197 2.00000 118 -11.1659 2.00000 119 -11.0940 2.00000 120 -11.0253 2.00000 121 -10.9658 2.00000 122 -10.9536 2.00000 123 -10.8930 2.00000 124 -10.8493 2.00000 125 -10.7620 2.00000 126 -10.7519 2.00000 127 -10.7024 2.00000 128 -10.6570 2.00000 129 -10.5898 2.00000 130 -10.5838 2.00000 131 -10.4966 2.00000 132 -10.4090 2.00000 133 -10.3905 2.00000 134 -10.2059 2.00000 135 -10.1627 2.00000 136 -10.0979 2.00000 137 -10.0824 2.00000 138 -10.0462 2.00000 139 -9.9548 2.00000 140 -9.9244 2.00000 141 -9.6937 2.00000 142 -9.6567 2.00000 143 -9.5497 2.00000 144 -9.4194 2.00000 145 -9.3724 2.00000 146 -9.3708 2.00000 147 -9.3469 2.00000 148 -9.2777 2.00000 149 -9.2506 2.00000 150 -8.9881 2.00000 151 -8.9710 2.00000 152 -8.9098 2.00000 153 -8.8945 2.00000 154 -8.7054 2.00000 155 -8.4025 2.00000 156 -8.3615 2.00000 157 -8.3468 2.00000 158 -8.3197 2.00000 159 -8.2196 2.00000 160 -8.1683 2.00000 161 -8.0546 2.00000 162 -8.0080 2.00000 163 -7.9662 2.00000 164 -7.9033 2.00000 165 -7.8962 2.00000 166 -7.8382 2.00000 167 -7.8039 2.00000 168 -7.7719 2.00000 169 -7.7419 2.00000 170 -7.6673 2.00000 171 -7.6653 2.00000 172 -7.5820 2.00000 173 -7.5071 2.00000 174 -7.4535 2.00000 175 -7.4453 2.00000 176 -7.3319 2.00000 177 -7.3268 2.00000 178 -7.2855 2.00000 179 -7.2831 2.00000 180 -7.2432 2.00000 181 -7.2268 2.00000 182 -7.1980 2.00000 183 -7.1771 2.00000 184 -7.1057 2.00000 185 -7.0666 2.00000 186 -7.0655 2.00000 187 -7.0034 2.00000 188 -6.9818 2.00000 189 -6.9300 2.00000 190 -6.9067 2.00000 191 -6.8986 2.00000 192 -6.8356 2.00000 193 -6.7573 2.00000 194 -6.7037 2.00000 195 -6.6979 2.00000 196 -6.6433 2.00000 197 -6.6093 2.00000 198 -6.5349 2.00000 199 -6.4533 2.00000 200 -6.4393 2.00000 201 -6.4132 2.00000 202 -6.3379 2.00000 203 -6.2413 2.00000 204 -6.2194 2.00000 205 -6.1955 2.00000 206 -6.1249 2.00000 207 -6.1123 2.00000 208 -6.0843 2.00000 209 -6.0780 2.00000 210 -6.0613 2.00000 211 -6.0505 2.00000 212 -6.0238 2.00000 213 -6.0119 2.00000 214 -6.0100 2.00000 215 -6.0064 2.00000 216 -5.9742 2.00000 217 -5.9474 2.00000 218 -5.9331 2.00000 219 -5.9078 2.00000 220 -5.8842 2.00000 221 -5.8787 2.00000 222 -5.8755 2.00000 223 -5.8184 2.00000 224 -5.8076 2.00000 225 -5.7778 2.00000 226 -5.7760 2.00000 227 -5.7565 2.00000 228 -5.7315 2.00000 229 -5.6965 2.00000 230 -5.6849 2.00000 231 -5.6564 2.00000 232 -5.6393 2.00000 233 -5.6250 2.00000 234 -5.5417 2.00000 235 -5.5231 2.00000 236 -5.4656 2.00000 237 -5.4173 2.00000 238 -5.3196 2.00000 239 -5.2912 2.00000 240 -5.2591 2.00000 241 -5.2175 2.00000 242 -5.1912 2.00000 243 -5.1609 2.00000 244 -5.1513 2.00000 245 -5.1357 2.00000 246 -5.1033 2.00000 247 -5.0923 2.00000 248 -5.0831 2.00000 249 -5.0633 2.00000 250 -5.0420 2.00000 251 -5.0198 2.00000 252 -5.0145 2.00000 253 -5.0015 2.00000 254 -4.9893 2.00000 255 -4.9673 2.00000 256 -4.9271 2.00000 257 -4.8772 2.00000 258 -4.8260 2.00000 259 -4.8096 2.00000 260 -4.7877 2.00000 261 -4.7863 2.00000 262 -4.7409 2.00000 263 -4.7312 2.00000 264 -4.7045 2.00000 265 -4.6813 2.00000 266 -4.5780 2.00000 267 -4.4603 2.00000 268 -4.3194 2.00000 269 -3.9137 2.00000 270 -3.7419 2.00000 271 -3.6047 2.00000 272 -3.4661 2.00000 273 -3.1567 2.00000 274 -3.1015 2.00000 275 -3.0973 2.00000 276 -3.0708 2.00000 277 -3.0269 2.00000 278 -2.9457 2.00000 279 -2.9209 2.00000 280 -2.9009 2.00000 281 -0.5600 0.00000 282 0.2218 0.00000 283 0.2594 0.00000 284 0.6977 0.00000 285 1.1243 0.00000 286 1.1823 0.00000 287 1.2010 0.00000 288 1.3662 0.00000 289 1.4642 0.00000 290 1.5515 0.00000 291 1.7345 0.00000 292 1.7637 0.00000 293 1.8145 0.00000 294 1.8570 0.00000 295 1.9842 0.00000 296 2.0516 0.00000 297 2.0934 0.00000 298 2.1835 0.00000 299 2.2408 0.00000 300 2.2611 0.00000 301 2.3560 0.00000 302 2.3862 0.00000 303 2.4393 0.00000 304 2.4793 0.00000 305 2.5811 0.00000 306 2.6387 0.00000 307 2.6963 0.00000 308 2.7805 0.00000 309 2.7941 0.00000 310 2.8030 0.00000 311 2.8552 0.00000 312 2.8740 0.00000 313 2.9078 0.00000 314 2.9639 0.00000 315 3.0517 0.00000 316 3.0563 0.00000 317 3.1413 0.00000 318 3.1719 0.00000 319 3.1847 0.00000 320 3.1958 0.00000 321 3.2904 0.00000 322 3.2921 0.00000 323 3.3400 0.00000 324 3.3792 0.00000 325 3.4211 0.00000 326 3.4216 0.00000 327 3.5064 0.00000 328 3.5079 0.00000 329 3.5502 0.00000 330 3.5502 0.00000 331 3.6073 0.00000 332 3.6731 0.00000 333 3.6744 0.00000 334 3.7251 0.00000 335 3.7266 0.00000 336 3.7553 0.00000 337 3.7870 0.00000 338 3.8311 0.00000 339 3.8812 0.00000 340 3.8912 0.00000 341 3.9396 0.00000 342 3.9435 0.00000 343 3.9825 0.00000 344 4.0162 0.00000 345 4.0247 0.00000 346 4.0457 0.00000 347 4.0566 0.00000 348 4.0879 0.00000 349 4.1236 0.00000 350 4.1426 0.00000 351 4.1749 0.00000 352 4.1797 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8012 2.00000 2 -33.2967 2.00000 3 -33.2126 2.00000 4 -33.2125 2.00000 5 -32.6378 2.00000 6 -32.5368 2.00000 7 -32.3214 2.00000 8 -32.3209 2.00000 9 -27.5125 2.00000 10 -27.5054 2.00000 11 -27.0979 2.00000 12 -27.0897 2.00000 13 -25.5852 2.00000 14 -25.5789 2.00000 15 -25.4538 2.00000 16 -25.4481 2.00000 17 -25.0007 2.00000 18 -24.9987 2.00000 19 -24.7904 2.00000 20 -24.7873 2.00000 21 -24.7569 2.00000 22 -24.7551 2.00000 23 -24.5063 2.00000 24 -24.5046 2.00000 25 -24.2472 2.00000 26 -24.1153 2.00000 27 -23.7470 2.00000 28 -23.7167 2.00000 29 -23.6857 2.00000 30 -23.6695 2.00000 31 -23.4084 2.00000 32 -23.3506 2.00000 33 -23.3388 2.00000 34 -23.3160 2.00000 35 -23.3119 2.00000 36 -23.2597 2.00000 37 -23.1995 2.00000 38 -23.1847 2.00000 39 -23.1010 2.00000 40 -23.0950 2.00000 41 -23.0230 2.00000 42 -22.9645 2.00000 43 -22.9048 2.00000 44 -22.8871 2.00000 45 -22.8370 2.00000 46 -22.7588 2.00000 47 -22.7549 2.00000 48 -22.7402 2.00000 49 -22.7350 2.00000 50 -22.3916 2.00000 51 -21.5079 2.00000 52 -21.4971 2.00000 53 -21.4167 2.00000 54 -21.4143 2.00000 55 -21.3808 2.00000 56 -21.3573 2.00000 57 -21.3388 2.00000 58 -21.3243 2.00000 59 -21.2702 2.00000 60 -21.2582 2.00000 61 -21.2400 2.00000 62 -21.2265 2.00000 63 -17.9979 2.00000 64 -17.8861 2.00000 65 -17.8177 2.00000 66 -17.7729 2.00000 67 -17.7638 2.00000 68 -17.6794 2.00000 69 -17.6553 2.00000 70 -17.3182 2.00000 71 -17.2411 2.00000 72 -17.1462 2.00000 73 -17.1411 2.00000 74 -16.8240 2.00000 75 -16.7777 2.00000 76 -16.7558 2.00000 77 -16.7293 2.00000 78 -16.7147 2.00000 79 -16.7075 2.00000 80 -16.6413 2.00000 81 -16.6402 2.00000 82 -16.5576 2.00000 83 -16.1633 2.00000 84 -16.1542 2.00000 85 -16.0706 2.00000 86 -16.0671 2.00000 87 -16.0377 2.00000 88 -16.0183 2.00000 89 -15.8826 2.00000 90 -15.8665 2.00000 91 -15.8445 2.00000 92 -15.8346 2.00000 93 -15.8264 2.00000 94 -15.8205 2.00000 95 -13.4295 2.00000 96 -13.2719 2.00000 97 -13.1919 2.00000 98 -13.1247 2.00000 99 -13.0589 2.00000 100 -12.9055 2.00000 101 -12.6458 2.00000 102 -12.5532 2.00000 103 -12.4039 2.00000 104 -12.3568 2.00000 105 -12.2408 2.00000 106 -12.2248 2.00000 107 -12.1952 2.00000 108 -12.0326 2.00000 109 -11.8747 2.00000 110 -11.8637 2.00000 111 -11.7581 2.00000 112 -11.6643 2.00000 113 -11.6297 2.00000 114 -11.5322 2.00000 115 -11.5278 2.00000 116 -11.3356 2.00000 117 -11.3258 2.00000 118 -11.1938 2.00000 119 -11.1045 2.00000 120 -11.0654 2.00000 121 -10.9369 2.00000 122 -10.9060 2.00000 123 -10.9013 2.00000 124 -10.8514 2.00000 125 -10.7969 2.00000 126 -10.7923 2.00000 127 -10.7409 2.00000 128 -10.6574 2.00000 129 -10.5780 2.00000 130 -10.5696 2.00000 131 -10.4433 2.00000 132 -10.4120 2.00000 133 -10.3750 2.00000 134 -10.1704 2.00000 135 -10.1579 2.00000 136 -10.0932 2.00000 137 -10.0875 2.00000 138 -10.0489 2.00000 139 -9.9676 2.00000 140 -9.9198 2.00000 141 -9.7131 2.00000 142 -9.6795 2.00000 143 -9.5595 2.00000 144 -9.4220 2.00000 145 -9.4090 2.00000 146 -9.3517 2.00000 147 -9.3230 2.00000 148 -9.2758 2.00000 149 -9.1380 2.00000 150 -9.0385 2.00000 151 -8.9818 2.00000 152 -8.9482 2.00000 153 -8.8882 2.00000 154 -8.6811 2.00000 155 -8.4494 2.00000 156 -8.4074 2.00000 157 -8.3727 2.00000 158 -8.2994 2.00000 159 -8.2133 2.00000 160 -8.1651 2.00000 161 -7.9920 2.00000 162 -7.9883 2.00000 163 -7.9630 2.00000 164 -7.9580 2.00000 165 -7.9188 2.00000 166 -7.8397 2.00000 167 -7.7697 2.00000 168 -7.7639 2.00000 169 -7.7325 2.00000 170 -7.6464 2.00000 171 -7.6396 2.00000 172 -7.5696 2.00000 173 -7.4970 2.00000 174 -7.4868 2.00000 175 -7.4742 2.00000 176 -7.4093 2.00000 177 -7.3908 2.00000 178 -7.2833 2.00000 179 -7.2341 2.00000 180 -7.2146 2.00000 181 -7.1735 2.00000 182 -7.1556 2.00000 183 -7.1210 2.00000 184 -7.0821 2.00000 185 -7.0570 2.00000 186 -7.0465 2.00000 187 -7.0258 2.00000 188 -6.9401 2.00000 189 -6.9374 2.00000 190 -6.8880 2.00000 191 -6.8861 2.00000 192 -6.8199 2.00000 193 -6.8174 2.00000 194 -6.7188 2.00000 195 -6.7163 2.00000 196 -6.6911 2.00000 197 -6.6629 2.00000 198 -6.5318 2.00000 199 -6.4467 2.00000 200 -6.4101 2.00000 201 -6.3547 2.00000 202 -6.3078 2.00000 203 -6.2763 2.00000 204 -6.2195 2.00000 205 -6.1887 2.00000 206 -6.1469 2.00000 207 -6.1078 2.00000 208 -6.0813 2.00000 209 -6.0497 2.00000 210 -6.0484 2.00000 211 -6.0284 2.00000 212 -6.0230 2.00000 213 -6.0163 2.00000 214 -6.0011 2.00000 215 -5.9898 2.00000 216 -5.9896 2.00000 217 -5.9733 2.00000 218 -5.9561 2.00000 219 -5.9219 2.00000 220 -5.9096 2.00000 221 -5.8665 2.00000 222 -5.8648 2.00000 223 -5.8475 2.00000 224 -5.8071 2.00000 225 -5.7893 2.00000 226 -5.7773 2.00000 227 -5.7616 2.00000 228 -5.7493 2.00000 229 -5.7082 2.00000 230 -5.6881 2.00000 231 -5.6803 2.00000 232 -5.6250 2.00000 233 -5.6130 2.00000 234 -5.5048 2.00000 235 -5.4923 2.00000 236 -5.4614 2.00000 237 -5.4028 2.00000 238 -5.3415 2.00000 239 -5.2827 2.00000 240 -5.2743 2.00000 241 -5.1995 2.00000 242 -5.1942 2.00000 243 -5.1719 2.00000 244 -5.1586 2.00000 245 -5.1543 2.00000 246 -5.1187 2.00000 247 -5.1163 2.00000 248 -5.1001 2.00000 249 -5.0821 2.00000 250 -5.0508 2.00000 251 -5.0481 2.00000 252 -5.0174 2.00000 253 -5.0147 2.00000 254 -4.9627 2.00000 255 -4.9236 2.00000 256 -4.9154 2.00000 257 -4.8832 2.00000 258 -4.8764 2.00000 259 -4.8208 2.00000 260 -4.7987 2.00000 261 -4.7768 2.00000 262 -4.7482 2.00000 263 -4.7327 2.00000 264 -4.7080 2.00000 265 -4.6889 2.00000 266 -4.5747 2.00000 267 -4.4591 2.00000 268 -4.3219 2.00000 269 -3.8671 2.00000 270 -3.7027 2.00000 271 -3.6441 2.00000 272 -3.5055 2.00000 273 -3.1591 2.00000 274 -3.1009 2.00000 275 -3.0983 2.00000 276 -3.0756 2.00000 277 -3.0086 2.00000 278 -2.9353 2.00000 279 -2.9350 2.00000 280 -2.9112 2.00000 281 -0.0685 0.00000 282 -0.0368 0.00000 283 0.5480 0.00000 284 0.7205 0.00000 285 0.7523 0.00000 286 0.9044 0.00000 287 0.9279 0.00000 288 1.2277 0.00000 289 1.6151 0.00000 290 1.7096 0.00000 291 1.7283 0.00000 292 1.7767 0.00000 293 1.8695 0.00000 294 1.8960 0.00000 295 1.9826 0.00000 296 2.0854 0.00000 297 2.1226 0.00000 298 2.1487 0.00000 299 2.2297 0.00000 300 2.3525 0.00000 301 2.3760 0.00000 302 2.4263 0.00000 303 2.5155 0.00000 304 2.5626 0.00000 305 2.5910 0.00000 306 2.6387 0.00000 307 2.6926 0.00000 308 2.6980 0.00000 309 2.7764 0.00000 310 2.8007 0.00000 311 2.8331 0.00000 312 2.8945 0.00000 313 2.9223 0.00000 314 3.0021 0.00000 315 3.0318 0.00000 316 3.0860 0.00000 317 3.1629 0.00000 318 3.1754 0.00000 319 3.2182 0.00000 320 3.2304 0.00000 321 3.2370 0.00000 322 3.2611 0.00000 323 3.2793 0.00000 324 3.3553 0.00000 325 3.3879 0.00000 326 3.4250 0.00000 327 3.4548 0.00000 328 3.4796 0.00000 329 3.5337 0.00000 330 3.5836 0.00000 331 3.6048 0.00000 332 3.6451 0.00000 333 3.6668 0.00000 334 3.7283 0.00000 335 3.7482 0.00000 336 3.7555 0.00000 337 3.7790 0.00000 338 3.7932 0.00000 339 3.8034 0.00000 340 3.8157 0.00000 341 3.8715 0.00000 342 3.8992 0.00000 343 3.9092 0.00000 344 3.9327 0.00000 345 3.9694 0.00000 346 4.0406 0.00000 347 4.0501 0.00000 348 4.0655 0.00000 349 4.1092 0.00000 350 4.1161 0.00000 351 4.1665 0.00000 352 4.1693 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.522 -1.095 -0.000 0.001 -0.001 -0.000 0.001 -0.001 -1.095 -1.335 -0.000 0.003 -0.001 -0.000 0.003 -0.001 -0.000 -0.000 -18.263 -0.000 -0.000 -17.963 -0.000 -0.000 0.001 0.003 -0.000 -18.268 0.007 -0.000 -17.968 0.007 -0.001 -0.001 -0.000 0.007 -18.260 -0.000 0.007 -17.960 -0.000 -0.000 -17.963 -0.000 -0.000 -17.661 -0.000 -0.000 0.001 0.003 -0.000 -17.968 0.007 -0.000 -17.666 0.007 -0.001 -0.001 -0.000 0.007 -17.960 -0.000 0.007 -17.659 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 0.002 -0.000 -0.000 0.002 -0.000 -0.000 -0.003 -0.001 0.000 0.003 0.001 0.000 0.003 0.001 0.006 0.001 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.020 0.000 -0.048 0.021 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.195 0.000 -0.224 0.087 0.000 0.190 -0.073 0.000 0.000 -0.009 0.008 0.001 0.000 0.000 3.144 0.000 0.000 -1.132 0.000 0.000 0.056 -0.040 0.000 0.000 0.000 0.047 -0.224 0.000 2.596 0.368 0.000 -0.650 -0.296 0.000 0.000 -0.037 0.005 0.008 -0.020 0.087 0.000 0.368 3.171 0.000 -0.296 -1.138 0.000 0.000 -0.015 -0.026 -0.026 0.000 0.000 -1.132 0.000 0.000 1.131 0.000 0.000 -0.049 0.032 0.000 0.000 0.000 -0.048 0.190 0.000 -0.650 -0.296 0.000 0.713 0.226 0.000 0.000 0.029 -0.003 -0.007 0.021 -0.073 0.000 -0.296 -1.138 0.000 0.226 1.116 0.000 0.000 0.012 0.020 0.025 0.000 0.000 0.056 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.040 0.000 0.000 0.032 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.009 0.000 -0.037 -0.015 0.000 0.029 0.012 0.000 0.000 0.005 -0.001 -0.001 -0.004 0.008 0.000 0.005 -0.026 0.000 -0.003 0.020 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.008 -0.026 0.000 -0.007 0.025 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130492 Edisp (eV): -9.52801 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127402.86418126717.42305************ 0.00000 -0.00000 711.51650 Hartree136411.37780136409.39644************ 0.00000 -0.00000 440.39917 E(xc) -2505.60301 -2509.43394 -2506.59175 0.00000 0.00000 2.14283 Local ************************254693.89829 0.00000 -0.00000 -1101.90128 n-local -683.19509 -691.91843 -680.75037 -0.00000 0.00000 -2.78538 augment 154.49499 170.04850 155.95057 -0.00000 0.00000 -2.64798 Kinetic 10156.31872 10374.38850 10178.19643 -0.00000 0.00000 -47.03632 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.70815 -11.20244 -8.36001 -0.00000 -0.00000 0.41303 ------------------------------------------------------------------------------------- Total -5.39102 -5.71073 -3.77187 0.00000 0.00000 0.10056 in kB -2.24110 -2.37400 -1.56800 0.00000 0.00000 0.04180 external pressure = -2.06 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.602E+02 -.142E-11 0.134E+04 0.596E+02 0.151E-12 -.133E+04 0.572E+00 0.000E+00 -.136E+01 0.242E-02 0.170E-11 0.425E-02 -.510E+02 -.191E-11 0.874E+03 0.505E+02 0.331E-12 -.871E+03 0.535E+00 0.000E+00 -.318E+01 -.566E-04 0.200E-11 0.770E-03 0.865E+02 -.659E+02 0.667E+03 -.867E+02 0.654E+02 -.664E+03 0.111E+00 0.424E+00 -.240E+01 0.465E-03 -.133E-02 0.497E-03 0.865E+02 0.659E+02 0.667E+03 -.867E+02 -.654E+02 -.664E+03 0.111E+00 -.424E+00 -.240E+01 0.465E-03 0.133E-02 0.497E-03 -.826E+02 0.118E-11 0.774E+03 0.823E+02 -.870E-13 -.773E+03 0.331E+00 0.000E+00 -.604E+00 0.134E-02 -.306E-11 0.363E-03 -.604E+02 0.118E-11 0.135E+04 0.591E+02 -.808E-13 -.134E+04 0.129E+01 0.000E+00 -.255E+01 0.520E-03 0.666E-12 0.172E-02 -.584E+01 -.440E+02 0.135E+04 0.698E+01 0.444E+02 -.135E+04 -.105E+01 -.441E+00 -.307E+01 -.141E-02 -.155E-02 0.234E-02 -.584E+01 0.440E+02 0.135E+04 0.698E+01 -.444E+02 -.135E+04 -.105E+01 0.441E+00 -.307E+01 -.141E-02 0.155E-02 0.234E-02 -.468E+01 0.212E+02 0.230E+03 0.439E+01 -.205E+02 -.229E+03 0.298E+00 -.640E+00 -.108E+01 -.188E-04 -.168E-03 0.836E-03 -.468E+01 -.212E+02 0.230E+03 0.439E+01 0.205E+02 -.229E+03 0.298E+00 0.640E+00 -.108E+01 -.188E-04 0.168E-03 0.836E-03 -.140E+02 0.623E+01 -.130E+03 0.139E+02 -.562E+01 0.132E+03 0.679E-01 -.605E+00 -.189E+01 -.266E-03 -.333E-03 -.164E-03 -.140E+02 -.623E+01 -.130E+03 0.139E+02 0.562E+01 0.132E+03 0.679E-01 0.605E+00 -.189E+01 -.266E-03 0.333E-03 -.164E-03 0.112E+02 -.954E-13 -.152E+03 -.116E+02 0.130E-11 0.153E+03 0.323E+00 0.000E+00 -.151E+01 0.407E-04 -.245E-12 -.226E-04 0.540E+01 -.272E-12 -.136E+03 -.503E+01 0.292E-12 0.137E+03 -.368E+00 0.000E+00 -.119E+01 -.798E-03 0.192E-12 0.403E-03 -.658E+00 0.199E+02 -.151E+03 0.398E+00 -.197E+02 0.153E+03 0.250E+00 -.151E+00 -.187E+01 0.598E-03 0.106E-03 -.705E-03 -.658E+00 -.199E+02 -.151E+03 0.398E+00 0.197E+02 0.153E+03 0.250E+00 0.151E+00 -.187E+01 0.598E-03 -.106E-03 -.705E-03 0.590E+01 0.272E+02 0.785E+02 -.612E+01 -.292E+02 -.745E+02 0.204E+00 0.203E+01 -.413E+01 0.232E-03 -.298E-02 0.149E-02 0.590E+01 -.272E+02 0.785E+02 -.612E+01 0.292E+02 -.745E+02 0.204E+00 -.203E+01 -.413E+01 0.232E-03 0.298E-02 0.149E-02 -.323E+01 0.132E+02 0.109E+03 0.453E+01 -.139E+02 -.109E+03 -.127E+01 0.662E+00 -.570E+00 -.223E-02 0.229E-02 -.811E-04 -.323E+01 -.132E+02 0.109E+03 0.453E+01 0.139E+02 -.109E+03 -.127E+01 -.662E+00 -.570E+00 -.223E-02 -.229E-02 -.811E-04 0.222E+02 0.433E+02 -.859E+03 -.206E+02 -.438E+02 0.866E+03 -.162E+01 0.510E+00 -.685E+01 0.133E-02 -.112E-03 -.147E-02 0.222E+02 -.433E+02 -.859E+03 -.206E+02 0.438E+02 0.866E+03 -.162E+01 -.510E+00 -.685E+01 0.133E-02 0.112E-03 -.147E-02 -.850E+01 0.161E+02 -.845E+03 0.930E+01 -.148E+02 0.853E+03 -.809E+00 -.133E+01 -.774E+01 -.342E-02 -.559E-03 0.134E-02 -.850E+01 -.161E+02 -.845E+03 0.930E+01 0.148E+02 0.853E+03 -.809E+00 0.133E+01 -.774E+01 -.342E-02 0.559E-03 0.134E-02 0.113E+02 0.603E-12 0.866E+03 -.112E+02 0.191E-12 -.866E+03 -.163E+00 0.000E+00 0.125E+00 -.161E-02 0.684E-12 0.106E-02 -.632E+02 -.429E-11 0.288E+03 0.633E+02 0.457E-12 -.287E+03 -.118E+00 0.000E+00 -.777E+00 0.210E-03 0.937E-12 0.296E-02 -.488E+02 -.546E+02 0.622E+03 0.492E+02 0.549E+02 -.621E+03 -.337E+00 -.230E+00 -.691E+00 0.161E-02 0.568E-03 0.935E-03 -.488E+02 0.546E+02 0.622E+03 0.492E+02 -.549E+02 -.621E+03 -.337E+00 0.230E+00 -.691E+00 0.161E-02 -.568E-03 0.935E-03 0.127E+02 -.152E-11 0.100E+04 -.121E+02 -.755E-13 -.100E+04 -.612E+00 0.000E+00 0.561E+00 -.147E-02 -.721E-12 0.389E-03 0.282E+02 0.560E-11 0.110E+04 -.287E+02 -.737E-13 -.110E+04 0.558E+00 0.000E+00 0.621E+00 0.275E-02 -.208E-11 0.390E-02 0.484E+02 -.326E+02 0.110E+04 -.490E+02 0.330E+02 -.110E+04 0.533E+00 -.402E+00 0.102E+01 0.740E-04 -.378E-02 0.386E-02 0.484E+02 0.326E+02 0.110E+04 -.490E+02 -.330E+02 -.110E+04 0.533E+00 0.402E+00 0.102E+01 0.740E-04 0.378E-02 0.386E-02 -.146E+03 -.133E+03 -.143E+03 0.172E+03 0.161E+03 0.161E+03 -.263E+02 -.280E+02 -.184E+02 -.232E-02 0.661E-02 -.162E-02 -.146E+03 0.133E+03 -.143E+03 0.172E+03 -.161E+03 0.161E+03 -.263E+02 0.280E+02 -.184E+02 -.232E-02 -.661E-02 -.162E-02 -.129E+03 0.245E+03 -.303E+02 0.156E+03 -.281E+03 0.361E+02 -.273E+02 0.358E+02 -.583E+01 -.652E-02 0.117E-02 0.430E-03 -.129E+03 -.245E+03 -.303E+02 0.156E+03 0.281E+03 0.361E+02 -.273E+02 -.358E+02 -.583E+01 -.652E-02 -.117E-02 0.430E-03 0.234E+03 0.658E+02 -.131E+03 -.276E+03 -.726E+02 0.147E+03 0.424E+02 0.684E+01 -.160E+02 0.333E-03 -.227E-02 0.225E-03 0.234E+03 -.658E+02 -.131E+03 -.276E+03 0.726E+02 0.147E+03 0.424E+02 -.684E+01 -.160E+02 0.333E-03 0.227E-02 0.225E-03 -.878E+02 -.200E+03 -.846E+02 0.102E+03 0.238E+03 0.961E+02 -.138E+02 -.382E+02 -.116E+02 -.272E-03 -.342E-02 0.416E-02 -.878E+02 0.200E+03 -.846E+02 0.102E+03 -.238E+03 0.961E+02 -.138E+02 0.382E+02 -.116E+02 -.272E-03 0.342E-02 0.416E-02 -.538E+02 0.216E+03 -.569E+02 0.605E+02 -.256E+03 0.680E+02 -.669E+01 0.403E+02 -.111E+02 0.341E-03 0.465E-02 0.436E-02 -.538E+02 -.216E+03 -.569E+02 0.605E+02 0.256E+03 0.680E+02 -.669E+01 -.403E+02 -.111E+02 0.341E-03 -.465E-02 0.436E-02 0.199E+03 -.396E+02 0.112E+02 -.236E+03 0.522E+02 -.403E+01 0.372E+02 -.127E+02 -.714E+01 -.174E-02 -.271E-02 -.369E-02 0.199E+03 0.396E+02 0.112E+02 -.236E+03 -.522E+02 -.403E+01 0.372E+02 0.127E+02 -.714E+01 -.174E-02 0.271E-02 -.369E-02 0.167E+02 -.184E+02 0.611E+03 -.220E+02 0.288E+02 -.643E+03 0.531E+01 -.104E+02 0.329E+02 0.114E-02 -.660E-02 -.346E-02 0.167E+02 0.184E+02 0.611E+03 -.220E+02 -.288E+02 -.643E+03 0.531E+01 0.104E+02 0.329E+02 0.114E-02 0.660E-02 -.346E-02 -.691E+02 0.173E+02 0.654E+03 0.771E+02 -.162E+02 -.695E+03 -.796E+01 -.118E+01 0.412E+02 -.384E-02 0.267E-02 -.154E-02 -.691E+02 -.173E+02 0.654E+03 0.771E+02 0.162E+02 -.695E+03 -.796E+01 0.118E+01 0.412E+02 -.384E-02 -.267E-02 -.154E-02 0.128E+03 0.353E-11 -.170E+03 -.916E+02 0.119E-11 0.185E+03 -.365E+02 0.000E+00 -.153E+02 -.478E-03 -.196E-12 -.974E-03 -.373E+02 0.431E+02 0.630E+03 0.598E+02 -.258E+02 -.635E+03 -.224E+02 -.172E+02 0.589E+01 -.598E-02 0.676E-02 0.907E-02 -.373E+02 -.431E+02 0.630E+03 0.598E+02 0.258E+02 -.635E+03 -.224E+02 0.172E+02 0.589E+01 -.598E-02 -.676E-02 0.907E-02 -.188E+03 -.112E+03 -.224E+03 0.211E+03 0.110E+03 0.260E+03 -.226E+02 0.242E+01 -.365E+02 -.307E-02 -.269E-02 -.116E-02 -.188E+03 0.112E+03 -.224E+03 0.211E+03 -.110E+03 0.260E+03 -.226E+02 -.242E+01 -.365E+02 -.307E-02 0.269E-02 -.116E-02 -.176E+02 0.157E+03 -.307E+03 -.115E+02 -.150E+03 0.332E+03 0.291E+02 -.731E+01 -.249E+02 -.230E-02 -.126E-02 -.693E-02 -.176E+02 -.157E+03 -.307E+03 -.115E+02 0.150E+03 0.332E+03 0.291E+02 0.731E+01 -.249E+02 -.230E-02 0.126E-02 -.693E-02 0.489E+02 0.677E+02 0.539E+03 -.590E+02 -.429E+02 -.555E+03 0.102E+02 -.248E+02 0.159E+02 -.121E-02 -.280E-02 0.167E-02 0.489E+02 -.677E+02 0.539E+03 -.590E+02 0.429E+02 -.555E+03 0.102E+02 0.248E+02 0.159E+02 -.121E-02 0.280E-02 0.167E-02 0.721E+02 -.250E+03 -.644E+03 -.821E+02 0.284E+03 0.632E+03 0.100E+02 -.344E+02 0.120E+02 -.273E-02 -.323E-02 -.970E-03 0.721E+02 0.250E+03 -.644E+03 -.821E+02 -.284E+03 0.632E+03 0.100E+02 0.344E+02 0.120E+02 -.273E-02 0.323E-02 -.970E-03 0.133E+03 0.288E+03 -.750E+03 -.149E+03 -.321E+03 0.744E+03 0.161E+02 0.336E+02 0.611E+01 0.425E-02 0.625E-03 -.439E-02 0.133E+03 -.288E+03 -.750E+03 -.149E+03 0.321E+03 0.744E+03 0.161E+02 -.336E+02 0.611E+01 0.425E-02 -.625E-03 -.439E-02 -.263E+03 0.219E+02 -.654E+03 0.299E+03 -.169E+02 0.641E+03 -.361E+02 -.499E+01 0.134E+02 -.460E-02 0.484E-03 0.113E-03 -.263E+03 -.219E+02 -.654E+03 0.299E+03 0.169E+02 0.641E+03 -.361E+02 0.499E+01 0.134E+02 -.460E-02 -.484E-03 0.113E-03 0.186E+03 -.196E+03 -.720E+03 -.207E+03 0.224E+03 0.712E+03 0.210E+02 -.278E+02 0.848E+01 0.144E-02 0.136E-03 -.478E-04 0.186E+03 0.196E+03 -.720E+03 -.207E+03 -.224E+03 0.712E+03 0.210E+02 0.278E+02 0.848E+01 0.144E-02 -.136E-03 -.478E-04 0.130E+03 0.221E+03 -.658E+03 -.147E+03 -.247E+03 0.647E+03 0.168E+02 0.265E+02 0.110E+02 -.490E-02 0.759E-04 0.407E-02 0.130E+03 -.221E+03 -.658E+03 -.147E+03 0.247E+03 0.647E+03 0.168E+02 -.265E+02 0.110E+02 -.490E-02 -.759E-04 0.407E-02 -.280E+03 0.569E+02 -.750E+03 0.320E+03 -.643E+02 0.746E+03 -.401E+02 0.749E+01 0.478E+01 -.479E-02 -.708E-03 0.122E-02 -.280E+03 -.569E+02 -.750E+03 0.320E+03 0.643E+02 0.746E+03 -.401E+02 -.749E+01 0.478E+01 -.479E-02 0.708E-03 0.122E-02 0.141E+01 0.487E+02 -.125E+04 0.302E+01 -.475E+02 0.131E+04 -.443E+01 -.129E+01 -.531E+02 0.261E-02 -.164E-02 0.652E-03 0.141E+01 -.487E+02 -.125E+04 0.302E+01 0.475E+02 0.131E+04 -.443E+01 0.129E+01 -.531E+02 0.261E-02 0.164E-02 0.652E-03 0.349E+02 0.195E+02 -.125E+04 -.426E+02 -.202E+02 0.130E+04 0.771E+01 0.670E+00 -.536E+02 -.319E-02 0.195E-02 0.527E-02 0.349E+02 -.195E+02 -.125E+04 -.426E+02 0.202E+02 0.130E+04 0.771E+01 -.670E+00 -.536E+02 -.319E-02 -.195E-02 0.527E-02 -.126E+03 0.786E-12 -.587E+03 0.950E+02 0.706E-12 0.569E+03 0.314E+02 0.000E+00 0.180E+02 -.146E-02 0.721E-12 0.779E-02 0.138E+03 0.173E-11 -.259E+03 -.103E+03 0.584E-13 0.268E+03 -.355E+02 0.000E+00 -.837E+01 0.268E-03 -.265E-12 0.141E-03 -.147E+03 0.255E-12 -.570E+03 0.116E+03 0.934E-11 0.558E+03 0.304E+02 0.000E+00 0.112E+02 0.628E-03 -.383E-12 0.276E-03 -.131E+01 -.646E+02 0.901E+03 -.683E+01 0.970E+02 -.907E+03 0.815E+01 -.324E+02 0.575E+01 0.274E-02 0.102E-02 0.195E-02 -.131E+01 0.646E+02 0.901E+03 -.683E+01 -.970E+02 -.907E+03 0.815E+01 0.324E+02 0.575E+01 0.274E-02 -.102E-02 0.195E-02 0.123E+03 -.129E+03 -.567E+03 -.121E+03 0.128E+03 0.529E+03 -.112E+01 0.108E+01 0.383E+02 0.192E-02 0.736E-02 -.103E-02 0.123E+03 0.129E+03 -.567E+03 -.121E+03 -.128E+03 0.529E+03 -.112E+01 -.108E+01 0.383E+02 0.192E-02 -.736E-02 -.103E-02 0.101E+03 0.165E+03 -.546E+03 -.109E+03 -.167E+03 0.510E+03 0.803E+01 0.119E+01 0.353E+02 -.117E-02 -.255E-02 -.852E-03 0.101E+03 -.165E+03 -.546E+03 -.109E+03 0.167E+03 0.510E+03 0.803E+01 -.119E+01 0.353E+02 -.117E-02 0.255E-02 -.852E-03 0.150E+02 0.619E+01 0.862E+03 0.574E+01 0.359E+01 -.838E+03 -.208E+02 -.976E+01 -.241E+02 -.170E-03 -.667E-04 0.267E-03 0.150E+02 -.619E+01 0.862E+03 0.574E+01 -.359E+01 -.838E+03 -.208E+02 0.976E+01 -.241E+02 -.170E-03 0.667E-04 0.267E-03 0.613E+02 0.162E-11 0.274E+03 -.384E+02 -.161E-12 -.242E+03 -.230E+02 0.000E+00 -.320E+02 0.327E-02 -.106E-11 -.346E-02 -.135E+03 -.326E-11 -.948E+03 0.140E+03 0.207E-11 0.908E+03 -.508E+01 0.000E+00 0.396E+02 0.217E-01 -.129E-11 -.226E-03 0.417E+02 0.770E-13 0.873E+02 -.436E+02 0.148E-12 -.955E+02 0.186E+01 0.000E+00 0.829E+01 -.123E-03 0.648E-14 0.170E-03 0.894E+02 0.248E-12 -.928E+02 -.965E+02 0.253E-12 0.975E+02 0.707E+01 0.000E+00 -.468E+01 -.565E-05 -.719E-13 -.149E-03 0.537E+02 0.952E+01 0.149E+03 -.596E+02 -.968E+01 -.153E+03 0.581E+01 0.139E+00 0.374E+01 -.847E-04 0.571E-03 0.900E-03 0.537E+02 -.952E+01 0.149E+03 -.596E+02 0.968E+01 -.153E+03 0.581E+01 -.139E+00 0.374E+01 -.847E-04 -.571E-03 0.900E-03 -.104E+01 0.528E+02 0.310E+02 0.841E+00 -.581E+02 -.258E+02 0.173E+00 0.523E+01 -.519E+01 -.176E-03 0.503E-03 0.813E-03 -.104E+01 -.528E+02 0.310E+02 0.841E+00 0.581E+02 -.258E+02 0.173E+00 -.523E+01 -.519E+01 -.176E-03 -.503E-03 0.813E-03 -.419E+02 -.682E+01 0.732E+02 0.446E+02 0.518E+01 -.808E+02 -.272E+01 0.168E+01 0.758E+01 -.103E-03 -.252E-03 -.146E-03 -.419E+02 0.682E+01 0.732E+02 0.446E+02 -.518E+01 -.808E+02 -.272E+01 -.168E+01 0.758E+01 -.103E-03 0.252E-03 -.146E-03 0.203E+02 -.445E+02 -.190E+02 -.273E+02 0.479E+02 0.185E+02 0.706E+01 -.338E+01 0.490E+00 -.140E-03 -.266E-03 -.122E-04 0.203E+02 0.445E+02 -.190E+02 -.273E+02 -.479E+02 0.185E+02 0.706E+01 0.338E+01 0.490E+00 -.140E-03 0.266E-03 -.122E-04 -.629E+02 0.266E+02 -.690E+02 0.706E+02 -.256E+02 0.710E+02 -.774E+01 -.108E+01 -.199E+01 0.328E-03 -.433E-04 -.456E-03 -.629E+02 -.266E+02 -.690E+02 0.706E+02 0.256E+02 0.710E+02 -.774E+01 0.108E+01 -.199E+01 0.328E-03 0.433E-04 -.456E-03 -.560E+01 0.510E+02 0.531E+02 0.505E+01 -.548E+02 -.605E+02 0.585E+00 0.377E+01 0.734E+01 -.473E-04 0.156E-03 -.876E-04 -.560E+01 -.510E+02 0.531E+02 0.505E+01 0.548E+02 -.605E+02 0.585E+00 -.377E+01 0.734E+01 -.473E-04 -.156E-03 -.876E-04 0.855E+01 0.886E+02 0.975E+02 -.861E+01 -.966E+02 -.989E+02 0.763E-01 0.787E+01 0.133E+01 -.178E-03 0.312E-03 0.416E-03 0.855E+01 -.886E+02 0.975E+02 -.861E+01 0.966E+02 -.989E+02 0.763E-01 -.787E+01 0.133E+01 -.178E-03 -.312E-03 0.416E-03 -.152E+02 0.263E+01 0.139E+02 0.187E+02 -.142E+01 -.789E+01 -.349E+01 -.124E+01 -.598E+01 -.828E-04 -.264E-03 0.190E-03 -.152E+02 -.263E+01 0.139E+02 0.187E+02 0.142E+01 -.789E+01 -.349E+01 0.124E+01 -.598E+01 -.828E-04 0.264E-03 0.190E-03 -.359E+02 0.720E-12 -.218E+03 0.368E+02 0.123E-12 0.226E+03 -.874E+00 0.000E+00 -.848E+01 -.373E-03 0.709E-13 0.303E-03 -.932E+02 -.149E-12 -.537E+02 0.101E+03 0.133E-12 0.501E+02 -.773E+01 0.000E+00 0.363E+01 0.441E-03 -.119E-12 0.265E-03 0.439E+02 0.124E-13 0.528E+02 -.467E+02 -.157E-13 -.604E+02 0.277E+01 0.000E+00 0.762E+01 0.738E-04 -.399E-13 0.167E-04 -.390E+02 -.339E-12 -.180E+03 0.399E+02 0.136E-11 0.187E+03 -.824E+00 0.000E+00 -.699E+01 0.390E-03 -.133E-12 -.221E-03 0.932E+02 -.159E-12 -.116E+03 -.999E+02 0.402E-15 0.121E+03 0.665E+01 0.000E+00 -.525E+01 0.274E-04 -.628E-13 -.382E-04 -.106E+03 -.239E-12 -.556E+02 0.114E+03 0.762E-12 0.521E+02 -.773E+01 0.000E+00 0.354E+01 -.114E-03 -.667E-13 -.769E-05 -.505E+02 0.220E+02 0.966E+02 0.556E+02 -.244E+02 -.928E+02 -.508E+01 0.235E+01 -.381E+01 0.379E-04 0.137E-03 0.818E-04 -.505E+02 -.220E+02 0.966E+02 0.556E+02 0.244E+02 -.928E+02 -.508E+01 -.235E+01 -.381E+01 0.379E-04 -.137E-03 0.818E-04 0.200E+02 0.491E+02 0.193E+03 -.221E+02 -.553E+02 -.197E+03 0.210E+01 0.611E+01 0.398E+01 0.293E-03 0.160E-04 0.280E-03 0.200E+02 -.491E+02 0.193E+03 -.221E+02 0.553E+02 -.197E+03 0.210E+01 -.611E+01 0.398E+01 0.293E-03 -.160E-04 0.280E-03 0.629E+02 -.193E+02 -.164E+03 -.696E+02 0.174E+02 0.168E+03 0.670E+01 0.188E+01 -.429E+01 -.162E-03 0.515E-03 0.387E-04 0.629E+02 0.193E+02 -.164E+03 -.696E+02 -.174E+02 0.168E+03 0.670E+01 -.188E+01 -.429E+01 -.162E-03 -.515E-03 0.387E-04 -.914E+01 -.466E+02 -.163E+03 0.148E+02 0.500E+02 0.167E+03 -.570E+01 -.343E+01 -.392E+01 0.140E-03 0.413E-03 -.224E-03 -.914E+01 0.466E+02 -.163E+03 0.148E+02 -.500E+02 0.167E+03 -.570E+01 0.343E+01 -.392E+01 0.140E-03 -.413E-03 -.224E-03 0.433E+02 0.151E+02 -.191E+03 -.478E+02 -.124E+02 0.198E+03 0.443E+01 -.268E+01 -.636E+01 0.153E-03 -.271E-03 -.320E-03 0.433E+02 -.151E+02 -.191E+03 -.478E+02 0.124E+02 0.198E+03 0.443E+01 0.268E+01 -.636E+01 0.153E-03 0.271E-03 -.320E-03 -.116E+02 0.499E+02 -.132E+03 0.172E+02 -.530E+02 0.135E+03 -.559E+01 0.316E+01 -.209E+01 -.130E-03 -.231E-03 0.266E-04 -.116E+02 -.499E+02 -.132E+03 0.172E+02 0.530E+02 0.135E+03 -.559E+01 -.316E+01 -.209E+01 -.130E-03 0.231E-03 0.266E-04 0.175E+02 0.696E+02 0.167E+03 -.188E+02 -.772E+02 -.169E+03 0.126E+01 0.757E+01 0.170E+01 -.431E-04 0.132E-03 0.177E-03 0.175E+02 -.696E+02 0.167E+03 -.188E+02 0.772E+02 -.169E+03 0.126E+01 -.757E+01 0.170E+01 -.431E-04 -.132E-03 0.177E-03 0.456E+02 -.368E+02 0.198E+03 -.500E+02 0.417E+02 -.202E+03 0.439E+01 -.489E+01 0.437E+01 0.119E-03 -.161E-03 0.412E-03 0.456E+02 0.368E+02 0.198E+03 -.500E+02 -.417E+02 -.202E+03 0.439E+01 0.489E+01 0.437E+01 0.119E-03 0.161E-03 0.412E-03 -.169E+02 -.257E-12 0.146E+03 0.197E+02 -.204E-13 -.153E+03 -.277E+01 0.000E+00 0.678E+01 -.678E-04 -.135E-12 0.101E-03 0.653E+02 -.258E-12 -.205E+03 -.729E+02 0.216E-12 0.209E+03 0.760E+01 0.000E+00 -.377E+01 0.644E-03 -.207E-12 0.545E-03 0.848E+02 -.598E-12 0.519E+02 -.931E+02 -.208E-13 -.525E+02 0.822E+01 0.000E+00 0.557E+00 -.722E-04 -.337E-13 -.343E-03 -.799E+02 -.227E-12 -.211E+03 0.861E+02 0.102E-12 0.217E+03 -.625E+01 0.000E+00 -.579E+01 0.936E-03 -.169E-12 -.830E-03 ----------------------------------------------------------------------------------------------- 0.661E+02 -.712E-10 0.128E+03 0.441E-12 0.299E-12 -.489E-11 -.661E+02 0.000E+00 -.128E+03 -.453E-01 0.321E-10 0.566E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.95626 8.02780 1.53239 -0.002025 0.000000 -0.002549 4.45953 8.02780 4.07000 0.001209 0.000000 -0.000040 5.58705 13.20201 4.57178 -0.002664 0.003511 -0.001252 5.58705 2.85359 4.57178 -0.002664 -0.003511 -0.001252 0.02005 0.00000 4.20334 -0.001161 0.000000 -0.001343 3.41051 0.00000 1.34686 -0.002554 0.000000 -0.000078 2.87370 4.94935 2.17818 -0.000280 -0.000054 0.000078 2.87370 11.10625 2.17818 -0.000280 0.000054 0.000078 8.87549 12.17369 3.26184 0.002548 0.002525 -0.002994 8.87549 3.88191 3.26184 0.002548 -0.002525 -0.002994 1.40028 12.19740 7.98096 -0.002885 0.001179 0.007242 1.40028 3.85820 7.98096 -0.002885 -0.001179 0.007242 8.39113 0.00000 8.22965 0.006220 0.000000 0.004498 3.45837 8.02780 7.96889 0.003661 0.000000 0.004001 6.17225 11.79049 8.21010 0.001506 -0.001876 0.006944 6.17225 4.26511 8.21010 0.001506 0.001876 0.006944 8.53500 13.35043 6.15884 -0.033219 0.000879 -0.006320 8.53500 2.70517 6.15884 -0.033219 -0.000879 -0.006320 3.78930 10.75221 5.93792 0.009415 -0.001650 -0.018588 3.78930 5.30339 5.93792 0.009415 0.001650 -0.018588 8.52288 13.28449 9.90524 -0.002864 -0.001331 -0.004050 8.52288 2.77111 9.90524 -0.002864 0.001331 -0.004050 3.57101 10.76099 9.81400 0.014790 -0.007179 0.012418 3.57101 5.29461 9.81400 0.014790 0.007179 0.012418 1.38054 8.02780 2.76849 0.000532 0.000000 0.004653 7.55806 8.02780 4.89529 0.003368 0.000000 0.002564 2.76297 14.11867 3.69341 -0.000822 -0.000645 0.001163 2.76297 1.93693 3.69341 -0.000822 0.000645 0.001163 6.44711 0.00000 2.00745 0.000979 0.000000 -0.000132 0.40538 0.00000 1.02413 -0.002377 0.000000 -0.003751 5.69158 5.71371 1.17210 -0.000253 0.002153 -0.001841 5.69158 10.34189 1.17210 -0.000253 -0.002153 -0.001841 4.76763 11.64381 6.59801 -0.001760 -0.015091 -0.004072 4.76763 4.41179 6.59801 -0.001760 0.015091 -0.004072 9.50338 12.28247 6.44687 0.010452 -0.004553 0.001575 9.50338 3.77313 6.44687 0.010452 0.004553 0.001575 7.19561 13.04425 6.66431 0.016964 0.001514 -0.005546 7.19561 3.01135 6.66431 0.016964 -0.001514 -0.005546 9.02930 14.68080 6.61159 0.009709 0.001911 -0.000226 9.02930 1.37480 6.61159 0.009709 -0.001911 -0.000226 3.94480 9.35261 6.39074 0.001736 0.010647 -0.001106 3.94480 6.70299 6.39074 0.001736 -0.010647 -0.001106 2.38846 11.24214 6.19198 -0.006256 0.003265 0.000383 2.38846 4.81346 6.19198 -0.006256 -0.003265 0.000383 8.42297 13.47623 4.63105 0.002212 -0.001936 0.008875 8.42297 2.57937 4.63105 0.002212 0.001936 0.008875 4.03826 10.78414 4.45821 -0.001744 0.001313 0.024851 4.03826 5.27146 4.45821 -0.001744 -0.001313 0.024851 1.47462 8.02780 7.13027 0.002070 0.000000 -0.004061 7.81131 10.48321 3.18604 0.025447 0.008308 -0.001802 7.81131 5.57239 3.18604 0.025447 -0.008308 -0.001802 2.08967 14.03540 7.10976 0.001728 -0.001467 0.001267 2.08967 2.02020 7.10976 0.001728 0.001467 0.001267 7.32985 10.12256 7.51316 0.001051 0.003488 0.007715 7.32985 5.93304 7.51316 0.001051 -0.003488 0.007715 0.80822 10.99479 4.00974 -0.009408 0.013091 -0.008968 0.80822 5.06081 4.00974 -0.009408 -0.013091 -0.008968 2.98297 11.99362 9.15682 -0.005202 0.009498 -0.004721 2.98297 4.06198 9.15682 -0.005202 -0.009498 -0.004721 7.74963 12.06953 9.43772 -0.007932 -0.011546 -0.001268 7.74963 3.98607 9.43772 -0.007932 0.011546 -0.001268 0.24476 13.24587 9.21208 0.019701 -0.004579 -0.000933 0.24476 2.80973 9.21208 0.019701 0.004579 -0.000933 7.77332 14.50715 9.37838 -0.007066 0.011956 0.004042 7.77332 1.54845 9.37838 -0.007066 -0.011956 0.004042 2.85627 9.56830 9.14673 -0.001481 -0.003719 -0.003890 2.85627 6.48730 9.14673 -0.001481 0.003719 -0.003890 5.00825 10.70503 9.42543 -0.004016 0.002981 -0.000315 5.00825 5.35057 9.42543 -0.004016 -0.002981 -0.000315 8.64162 13.33018 11.33970 0.001627 0.006106 -0.005535 8.64162 2.72542 11.33970 0.001627 -0.006106 -0.005535 3.36336 10.74251 11.23534 0.002761 -0.005393 -0.009357 3.36336 5.31309 11.23534 0.002761 0.005393 -0.009357 5.35909 8.02780 8.67601 -0.005996 0.000000 -0.009208 6.51193 0.00000 7.33166 0.003261 0.000000 0.002136 0.74173 0.00000 8.82223 -0.008439 0.000000 -0.013885 0.58476 2.95807 2.00653 -0.006583 0.003978 -0.002071 0.58476 13.09753 2.00653 -0.006583 -0.003978 -0.002071 5.28560 13.62066 8.71246 -0.002196 -0.001461 0.008593 5.28560 2.43494 8.71246 -0.002196 0.001461 0.008593 0.43128 10.39452 8.63667 0.004031 0.001668 -0.003373 0.43128 5.66108 8.63667 0.004031 -0.001668 -0.003373 7.28066 3.11956 2.07482 0.004925 0.005445 0.006136 7.28066 12.93604 2.07482 0.004925 -0.005445 0.006136 5.33109 0.00000 4.82277 -0.010301 0.000000 0.003439 0.90414 0.00000 11.40774 -0.039935 0.000000 -0.019979 1.23846 8.02780 6.19055 -0.005931 0.000000 0.007481 0.64940 8.02780 7.64352 -0.003796 0.000000 0.002435 6.96033 10.44587 2.64420 -0.017299 -0.000307 -0.010665 6.96033 5.60973 2.64420 -0.017299 0.000307 -0.010665 7.77173 9.76611 3.88002 0.002032 -0.009528 0.007347 7.77173 6.28949 3.88002 0.002032 0.009528 0.007347 2.38861 13.84442 6.19859 -0.001129 -0.000600 0.000937 2.38861 2.21118 6.19859 -0.001129 0.000600 0.000937 1.19956 14.45700 7.01223 0.000586 0.002223 -0.000337 1.19956 1.59860 7.01223 0.000586 -0.002223 -0.000337 8.28387 10.24312 7.72952 0.008608 0.003832 0.001520 8.28387 5.81248 7.72952 0.008608 -0.003832 0.001520 7.28379 9.68410 6.64335 0.007168 0.000085 -0.007218 7.28379 6.37150 6.64335 0.007168 -0.000085 -0.007218 0.80488 10.02212 3.85533 0.002093 -0.008373 0.001730 0.80488 6.03348 3.85533 0.002093 0.008373 0.001730 1.32081 11.15041 4.86997 0.004217 -0.000309 0.009380 1.32081 4.90519 4.86997 0.004217 0.000309 0.009380 5.47983 8.02780 9.63973 0.005439 0.000000 -0.005685 6.24271 8.02780 8.27857 -0.001374 0.000000 -0.001283 6.16185 0.00000 6.41591 -0.005564 0.000000 0.000542 0.87592 0.00000 9.82171 0.005473 0.000000 0.017181 5.73779 0.00000 7.91860 -0.003438 0.000000 -0.001614 1.62416 0.00000 8.42384 0.002646 0.000000 0.000222 1.34287 2.59907 2.57628 0.001663 -0.000845 0.000274 1.34287 13.45653 2.57628 0.001663 0.000845 0.000274 0.31253 2.14644 1.49488 -0.001922 -0.001171 -0.001870 0.31253 13.90916 1.49488 -0.001922 0.001171 -0.001870 4.49858 13.40539 9.25815 0.004883 -0.002055 -0.005036 4.49858 2.65021 9.25815 0.004883 0.002055 -0.005036 6.00121 14.05698 9.24596 -0.006585 -0.006869 -0.005221 6.00121 1.99862 9.24596 -0.006585 0.006869 -0.005221 9.52075 10.70757 9.41340 -0.001231 0.003276 0.004974 9.52075 5.34803 9.41340 -0.001231 -0.003276 0.004974 1.27266 9.92852 8.97079 -0.001326 -0.001630 -0.000174 1.27266 6.12708 8.97079 -0.001326 0.001630 -0.000174 7.10717 2.17304 1.84489 -0.004103 -0.010754 0.000710 7.10717 13.88256 1.84489 -0.004103 0.010754 0.000710 6.72215 3.71415 1.51770 -0.004657 0.003861 -0.001735 6.72215 12.34145 1.51770 -0.004657 -0.003861 -0.001735 5.68376 0.00000 3.88751 -0.000022 0.000000 0.000650 0.04623 0.00000 11.86444 -0.006389 0.000000 -0.005455 4.35723 0.00000 4.73517 0.003578 0.000000 0.003196 1.59826 0.00000 12.08198 0.006917 0.000000 0.020725 ----------------------------------------------------------------------------------- total drift: -0.025095 -0.000000 0.002398 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4819987816 eV energy without entropy= -680.4819987816 energy(sigma->0) = -680.48199878 d Force = 0.1525544E-03[ 0.135E-03, 0.170E-03] d Energy = 0.1508602E-03 0.169E-05 d Force = 0.4924376E-01[ 0.494E-01, 0.491E-01] d Ewald = 0.4924316E-01 0.600E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000151 1 .order -0.000153 -0.000170 -0.000135 (g-gl).g = 0.135E-02 g.g = 0.134E-02 gl.gl = 0.849E-03 g(Force) = 0.134E-02 g(Stress)= 0.000E+00 ortho =-0.342E-04 gamma = 1.59540 trial = 0.13177 opt step = 0.52708 (harmonic = 0.65308) maximal distance =0.00232669 next E = -680.482268 (d E = -0.00042) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2221553E-03 (-0.1501307E-01) number of electron 559.9999997 magnetization augmentation part 34.9614823 magnetization free energy = -0.670953772397E+03 energy without entropy= -0.670953772397E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2734312E-03 (-0.3246748E-03) number of electron 559.9999997 magnetization augmentation part 34.9615249 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0430 1.0430 free energy = -0.670954045828E+03 energy without entropy= -0.670954045828E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2124072E-04 (-0.8941686E-05) number of electron 559.9999997 magnetization augmentation part 34.9615303 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3971 1.0319 1.7624 free energy = -0.670954024587E+03 energy without entropy= -0.670954024587E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1690023E-05 (-0.5577317E-05) number of electron 559.9999997 magnetization augmentation part 34.9615303 magnetization free energy = -0.670954022897E+03 energy without entropy= -0.670954022897E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0991 2 -39.8084 3 -39.5791 4 -39.5791 5 -39.9201 6 -40.5819 7 -40.4902 8 -40.4902 9 -44.2086 10 -44.2086 11 -42.4109 12 -42.4109 13 -42.3438 14 -42.3809 15 -42.3181 16 -42.3181 17 -99.0814 18 -99.0814 19 -98.7317 20 -98.7317 21 -97.1054 22 -97.1054 23 -97.2290 24 -97.2290 25 -98.1577 26 -98.3669 27 -98.1848 28 -98.1848 29 -98.0967 30 -97.5048 31 -98.1252 32 -98.1252 33 -78.2772 34 -78.2772 35 -78.5361 36 -78.5361 37 -78.5244 38 -78.5244 39 -78.6931 40 -78.6931 41 -78.2773 42 -78.2773 43 -78.4143 44 -78.4143 45 -78.9725 46 -78.9725 47 -78.2540 48 -78.2540 49 -79.4003 50 -80.2982 51 -80.2982 52 -78.9238 53 -78.9238 54 -79.0058 55 -79.0058 56 -79.9901 57 -79.9901 58 -77.0363 59 -77.0363 60 -76.8784 61 -76.8784 62 -76.8317 63 -76.8317 64 -76.9922 65 -76.9922 66 -77.2204 67 -77.2204 68 -76.9376 69 -76.9376 70 -76.1885 71 -76.1885 72 -76.3025 73 -76.3025 74 -78.5345 75 -78.6500 76 -77.9815 77 -80.2101 78 -80.2101 79 -78.1345 80 -78.1345 81 -78.5454 82 -78.5454 83 -80.3658 84 -80.3658 85 -79.5745 86 -77.9135 87 -43.4548 88 -43.2313 89 -43.3173 90 -43.3173 91 -43.5283 92 -43.5283 93 -42.7828 94 -42.7828 95 -42.4301 96 -42.4301 97 -42.3894 98 -42.3894 99 -42.8897 100 -42.8897 101 -43.6417 102 -43.6417 103 -42.6496 104 -42.6496 105 -42.3537 106 -42.4881 107 -42.3619 108 -40.8536 109 -42.5904 110 -42.2764 111 -43.2216 112 -43.2216 113 -43.4007 114 -43.4007 115 -41.7110 116 -41.7110 117 -41.4435 118 -41.4435 119 -42.1713 120 -42.1713 121 -41.3524 122 -41.3524 123 -43.6888 124 -43.6888 125 -43.7822 126 -43.7822 127 -42.9058 128 -41.7100 129 -43.4474 130 -41.9976 E-fermi : -2.6572 XC(G=0): -3.8751 alpha+bet : -3.0568 Fermi energy: -2.6572447764 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7995 2.00000 2 -33.2969 2.00000 3 -33.2124 2.00000 4 -33.2124 2.00000 5 -32.6359 2.00000 6 -32.5352 2.00000 7 -32.3219 2.00000 8 -32.3214 2.00000 9 -27.5113 2.00000 10 -27.5041 2.00000 11 -27.0973 2.00000 12 -27.0891 2.00000 13 -25.5862 2.00000 14 -25.5798 2.00000 15 -25.4527 2.00000 16 -25.4471 2.00000 17 -24.9992 2.00000 18 -24.9973 2.00000 19 -24.7907 2.00000 20 -24.7877 2.00000 21 -24.7564 2.00000 22 -24.7546 2.00000 23 -24.5087 2.00000 24 -24.5070 2.00000 25 -24.2482 2.00000 26 -24.1162 2.00000 27 -23.7461 2.00000 28 -23.7158 2.00000 29 -23.6808 2.00000 30 -23.6650 2.00000 31 -23.4080 2.00000 32 -23.3544 2.00000 33 -23.3437 2.00000 34 -23.3132 2.00000 35 -23.3119 2.00000 36 -23.2583 2.00000 37 -23.1954 2.00000 38 -23.1799 2.00000 39 -23.1032 2.00000 40 -23.0960 2.00000 41 -23.0213 2.00000 42 -22.9619 2.00000 43 -22.9023 2.00000 44 -22.8856 2.00000 45 -22.8372 2.00000 46 -22.7600 2.00000 47 -22.7551 2.00000 48 -22.7387 2.00000 49 -22.7331 2.00000 50 -22.3920 2.00000 51 -21.5087 2.00000 52 -21.4968 2.00000 53 -21.4229 2.00000 54 -21.4203 2.00000 55 -21.3875 2.00000 56 -21.3651 2.00000 57 -21.3281 2.00000 58 -21.3135 2.00000 59 -21.2688 2.00000 60 -21.2560 2.00000 61 -21.2408 2.00000 62 -21.2285 2.00000 63 -17.9962 2.00000 64 -17.8863 2.00000 65 -17.8177 2.00000 66 -17.7776 2.00000 67 -17.7619 2.00000 68 -17.6688 2.00000 69 -17.6490 2.00000 70 -17.3172 2.00000 71 -17.2396 2.00000 72 -17.1722 2.00000 73 -17.1455 2.00000 74 -16.8241 2.00000 75 -16.7781 2.00000 76 -16.7557 2.00000 77 -16.7298 2.00000 78 -16.7143 2.00000 79 -16.7057 2.00000 80 -16.6423 2.00000 81 -16.6407 2.00000 82 -16.5373 2.00000 83 -16.1625 2.00000 84 -16.1516 2.00000 85 -16.0688 2.00000 86 -16.0640 2.00000 87 -16.0356 2.00000 88 -16.0169 2.00000 89 -15.8838 2.00000 90 -15.8667 2.00000 91 -15.8452 2.00000 92 -15.8371 2.00000 93 -15.8261 2.00000 94 -15.8208 2.00000 95 -13.4780 2.00000 96 -13.3214 2.00000 97 -13.1992 2.00000 98 -13.1179 2.00000 99 -12.9977 2.00000 100 -12.8215 2.00000 101 -12.6482 2.00000 102 -12.5527 2.00000 103 -12.4071 2.00000 104 -12.3595 2.00000 105 -12.2390 2.00000 106 -12.2254 2.00000 107 -12.1940 2.00000 108 -12.0365 2.00000 109 -11.8399 2.00000 110 -11.8355 2.00000 111 -11.7413 2.00000 112 -11.6754 2.00000 113 -11.6651 2.00000 114 -11.6026 2.00000 115 -11.5417 2.00000 116 -11.3439 2.00000 117 -11.3191 2.00000 118 -11.1645 2.00000 119 -11.0926 2.00000 120 -11.0248 2.00000 121 -10.9651 2.00000 122 -10.9529 2.00000 123 -10.8924 2.00000 124 -10.8484 2.00000 125 -10.7625 2.00000 126 -10.7523 2.00000 127 -10.7021 2.00000 128 -10.6570 2.00000 129 -10.5906 2.00000 130 -10.5846 2.00000 131 -10.4968 2.00000 132 -10.4078 2.00000 133 -10.3924 2.00000 134 -10.2058 2.00000 135 -10.1628 2.00000 136 -10.0978 2.00000 137 -10.0822 2.00000 138 -10.0471 2.00000 139 -9.9559 2.00000 140 -9.9236 2.00000 141 -9.6942 2.00000 142 -9.6573 2.00000 143 -9.5501 2.00000 144 -9.4207 2.00000 145 -9.3724 2.00000 146 -9.3706 2.00000 147 -9.3488 2.00000 148 -9.2783 2.00000 149 -9.2513 2.00000 150 -8.9885 2.00000 151 -8.9713 2.00000 152 -8.9096 2.00000 153 -8.8944 2.00000 154 -8.7075 2.00000 155 -8.4028 2.00000 156 -8.3607 2.00000 157 -8.3489 2.00000 158 -8.3211 2.00000 159 -8.2191 2.00000 160 -8.1670 2.00000 161 -8.0544 2.00000 162 -8.0079 2.00000 163 -7.9660 2.00000 164 -7.9028 2.00000 165 -7.8960 2.00000 166 -7.8380 2.00000 167 -7.8032 2.00000 168 -7.7709 2.00000 169 -7.7419 2.00000 170 -7.6681 2.00000 171 -7.6657 2.00000 172 -7.5824 2.00000 173 -7.5068 2.00000 174 -7.4529 2.00000 175 -7.4449 2.00000 176 -7.3321 2.00000 177 -7.3262 2.00000 178 -7.2861 2.00000 179 -7.2822 2.00000 180 -7.2436 2.00000 181 -7.2269 2.00000 182 -7.1979 2.00000 183 -7.1764 2.00000 184 -7.1062 2.00000 185 -7.0657 2.00000 186 -7.0653 2.00000 187 -7.0033 2.00000 188 -6.9812 2.00000 189 -6.9296 2.00000 190 -6.9060 2.00000 191 -6.8976 2.00000 192 -6.8358 2.00000 193 -6.7574 2.00000 194 -6.7032 2.00000 195 -6.6982 2.00000 196 -6.6434 2.00000 197 -6.6098 2.00000 198 -6.5346 2.00000 199 -6.4533 2.00000 200 -6.4395 2.00000 201 -6.4127 2.00000 202 -6.3392 2.00000 203 -6.2402 2.00000 204 -6.2197 2.00000 205 -6.1958 2.00000 206 -6.1252 2.00000 207 -6.1124 2.00000 208 -6.0847 2.00000 209 -6.0778 2.00000 210 -6.0612 2.00000 211 -6.0507 2.00000 212 -6.0230 2.00000 213 -6.0116 2.00000 214 -6.0096 2.00000 215 -6.0057 2.00000 216 -5.9731 2.00000 217 -5.9464 2.00000 218 -5.9334 2.00000 219 -5.9073 2.00000 220 -5.8840 2.00000 221 -5.8786 2.00000 222 -5.8753 2.00000 223 -5.8182 2.00000 224 -5.8068 2.00000 225 -5.7771 2.00000 226 -5.7764 2.00000 227 -5.7555 2.00000 228 -5.7316 2.00000 229 -5.6961 2.00000 230 -5.6848 2.00000 231 -5.6555 2.00000 232 -5.6385 2.00000 233 -5.6253 2.00000 234 -5.5414 2.00000 235 -5.5231 2.00000 236 -5.4652 2.00000 237 -5.4173 2.00000 238 -5.3186 2.00000 239 -5.2914 2.00000 240 -5.2592 2.00000 241 -5.2184 2.00000 242 -5.1914 2.00000 243 -5.1602 2.00000 244 -5.1524 2.00000 245 -5.1351 2.00000 246 -5.1033 2.00000 247 -5.0925 2.00000 248 -5.0838 2.00000 249 -5.0629 2.00000 250 -5.0427 2.00000 251 -5.0207 2.00000 252 -5.0141 2.00000 253 -5.0034 2.00000 254 -4.9899 2.00000 255 -4.9681 2.00000 256 -4.9284 2.00000 257 -4.8777 2.00000 258 -4.8265 2.00000 259 -4.8099 2.00000 260 -4.7874 2.00000 261 -4.7868 2.00000 262 -4.7414 2.00000 263 -4.7312 2.00000 264 -4.7037 2.00000 265 -4.6818 2.00000 266 -4.5778 2.00000 267 -4.4600 2.00000 268 -4.3196 2.00000 269 -3.9123 2.00000 270 -3.7404 2.00000 271 -3.6045 2.00000 272 -3.4658 2.00000 273 -3.1612 2.00000 274 -3.1050 2.00000 275 -3.0995 2.00000 276 -3.0737 2.00000 277 -3.0278 2.00000 278 -2.9466 2.00000 279 -2.9213 2.00000 280 -2.9013 2.00000 281 -0.5599 0.00000 282 0.2221 0.00000 283 0.2595 0.00000 284 0.6973 0.00000 285 1.1245 0.00000 286 1.1826 0.00000 287 1.2007 0.00000 288 1.3669 0.00000 289 1.4650 0.00000 290 1.5508 0.00000 291 1.7360 0.00000 292 1.7631 0.00000 293 1.8144 0.00000 294 1.8568 0.00000 295 1.9850 0.00000 296 2.0524 0.00000 297 2.0940 0.00000 298 2.1847 0.00000 299 2.2408 0.00000 300 2.2624 0.00000 301 2.3565 0.00000 302 2.3870 0.00000 303 2.4393 0.00000 304 2.4801 0.00000 305 2.5828 0.00000 306 2.6379 0.00000 307 2.6999 0.00000 308 2.7814 0.00000 309 2.7949 0.00000 310 2.8033 0.00000 311 2.8569 0.00000 312 2.8768 0.00000 313 2.9117 0.00000 314 2.9648 0.00000 315 3.0560 0.00000 316 3.0569 0.00000 317 3.1424 0.00000 318 3.1716 0.00000 319 3.1865 0.00000 320 3.1979 0.00000 321 3.2907 0.00000 322 3.2931 0.00000 323 3.3398 0.00000 324 3.3800 0.00000 325 3.4229 0.00000 326 3.4262 0.00000 327 3.5066 0.00000 328 3.5111 0.00000 329 3.5519 0.00000 330 3.5521 0.00000 331 3.6118 0.00000 332 3.6739 0.00000 333 3.6741 0.00000 334 3.7262 0.00000 335 3.7285 0.00000 336 3.7566 0.00000 337 3.7919 0.00000 338 3.8336 0.00000 339 3.8824 0.00000 340 3.8923 0.00000 341 3.9404 0.00000 342 3.9454 0.00000 343 3.9849 0.00000 344 4.0170 0.00000 345 4.0293 0.00000 346 4.0496 0.00000 347 4.0563 0.00000 348 4.0898 0.00000 349 4.1270 0.00000 350 4.1441 0.00000 351 4.1750 0.00000 352 4.1827 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7995 2.00000 2 -33.2969 2.00000 3 -33.2124 2.00000 4 -33.2124 2.00000 5 -32.6359 2.00000 6 -32.5352 2.00000 7 -32.3219 2.00000 8 -32.3214 2.00000 9 -27.5112 2.00000 10 -27.5041 2.00000 11 -27.0974 2.00000 12 -27.0892 2.00000 13 -25.5855 2.00000 14 -25.5792 2.00000 15 -25.4534 2.00000 16 -25.4477 2.00000 17 -24.9993 2.00000 18 -24.9974 2.00000 19 -24.7908 2.00000 20 -24.7877 2.00000 21 -24.7565 2.00000 22 -24.7547 2.00000 23 -24.5083 2.00000 24 -24.5066 2.00000 25 -24.2482 2.00000 26 -24.1162 2.00000 27 -23.7455 2.00000 28 -23.7153 2.00000 29 -23.6832 2.00000 30 -23.6669 2.00000 31 -23.4074 2.00000 32 -23.3534 2.00000 33 -23.3412 2.00000 34 -23.3140 2.00000 35 -23.3109 2.00000 36 -23.2578 2.00000 37 -23.1956 2.00000 38 -23.1802 2.00000 39 -23.1008 2.00000 40 -23.0948 2.00000 41 -23.0213 2.00000 42 -22.9631 2.00000 43 -22.9048 2.00000 44 -22.8871 2.00000 45 -22.8371 2.00000 46 -22.7595 2.00000 47 -22.7545 2.00000 48 -22.7396 2.00000 49 -22.7340 2.00000 50 -22.3920 2.00000 51 -21.5060 2.00000 52 -21.4945 2.00000 53 -21.4148 2.00000 54 -21.4144 2.00000 55 -21.3869 2.00000 56 -21.3617 2.00000 57 -21.3379 2.00000 58 -21.3232 2.00000 59 -21.2703 2.00000 60 -21.2581 2.00000 61 -21.2411 2.00000 62 -21.2286 2.00000 63 -17.9994 2.00000 64 -17.8863 2.00000 65 -17.8179 2.00000 66 -17.7716 2.00000 67 -17.7623 2.00000 68 -17.6797 2.00000 69 -17.6545 2.00000 70 -17.3168 2.00000 71 -17.2393 2.00000 72 -17.1449 2.00000 73 -17.1402 2.00000 74 -16.8241 2.00000 75 -16.7778 2.00000 76 -16.7556 2.00000 77 -16.7291 2.00000 78 -16.7145 2.00000 79 -16.7074 2.00000 80 -16.6412 2.00000 81 -16.6401 2.00000 82 -16.5577 2.00000 83 -16.1616 2.00000 84 -16.1522 2.00000 85 -16.0690 2.00000 86 -16.0655 2.00000 87 -16.0362 2.00000 88 -16.0168 2.00000 89 -15.8831 2.00000 90 -15.8670 2.00000 91 -15.8451 2.00000 92 -15.8352 2.00000 93 -15.8269 2.00000 94 -15.8209 2.00000 95 -13.4282 2.00000 96 -13.2700 2.00000 97 -13.1903 2.00000 98 -13.1235 2.00000 99 -13.0577 2.00000 100 -12.9051 2.00000 101 -12.6445 2.00000 102 -12.5521 2.00000 103 -12.4037 2.00000 104 -12.3567 2.00000 105 -12.2409 2.00000 106 -12.2252 2.00000 107 -12.1950 2.00000 108 -12.0342 2.00000 109 -11.8735 2.00000 110 -11.8622 2.00000 111 -11.7579 2.00000 112 -11.6627 2.00000 113 -11.6292 2.00000 114 -11.5306 2.00000 115 -11.5259 2.00000 116 -11.3340 2.00000 117 -11.3250 2.00000 118 -11.1926 2.00000 119 -11.1032 2.00000 120 -11.0648 2.00000 121 -10.9366 2.00000 122 -10.9058 2.00000 123 -10.9013 2.00000 124 -10.8510 2.00000 125 -10.7960 2.00000 126 -10.7919 2.00000 127 -10.7405 2.00000 128 -10.6578 2.00000 129 -10.5790 2.00000 130 -10.5702 2.00000 131 -10.4420 2.00000 132 -10.4133 2.00000 133 -10.3757 2.00000 134 -10.1705 2.00000 135 -10.1579 2.00000 136 -10.0930 2.00000 137 -10.0875 2.00000 138 -10.0499 2.00000 139 -9.9686 2.00000 140 -9.9190 2.00000 141 -9.7137 2.00000 142 -9.6802 2.00000 143 -9.5599 2.00000 144 -9.4238 2.00000 145 -9.4092 2.00000 146 -9.3536 2.00000 147 -9.3229 2.00000 148 -9.2760 2.00000 149 -9.1381 2.00000 150 -9.0387 2.00000 151 -8.9820 2.00000 152 -8.9483 2.00000 153 -8.8882 2.00000 154 -8.6831 2.00000 155 -8.4504 2.00000 156 -8.4097 2.00000 157 -8.3729 2.00000 158 -8.2994 2.00000 159 -8.2128 2.00000 160 -8.1637 2.00000 161 -7.9922 2.00000 162 -7.9883 2.00000 163 -7.9626 2.00000 164 -7.9575 2.00000 165 -7.9187 2.00000 166 -7.8393 2.00000 167 -7.7690 2.00000 168 -7.7629 2.00000 169 -7.7322 2.00000 170 -7.6469 2.00000 171 -7.6403 2.00000 172 -7.5701 2.00000 173 -7.4963 2.00000 174 -7.4863 2.00000 175 -7.4735 2.00000 176 -7.4092 2.00000 177 -7.3904 2.00000 178 -7.2834 2.00000 179 -7.2341 2.00000 180 -7.2143 2.00000 181 -7.1734 2.00000 182 -7.1555 2.00000 183 -7.1201 2.00000 184 -7.0820 2.00000 185 -7.0571 2.00000 186 -7.0468 2.00000 187 -7.0259 2.00000 188 -6.9397 2.00000 189 -6.9369 2.00000 190 -6.8873 2.00000 191 -6.8856 2.00000 192 -6.8199 2.00000 193 -6.8179 2.00000 194 -6.7188 2.00000 195 -6.7161 2.00000 196 -6.6911 2.00000 197 -6.6633 2.00000 198 -6.5312 2.00000 199 -6.4463 2.00000 200 -6.4102 2.00000 201 -6.3546 2.00000 202 -6.3090 2.00000 203 -6.2751 2.00000 204 -6.2198 2.00000 205 -6.1891 2.00000 206 -6.1461 2.00000 207 -6.1078 2.00000 208 -6.0818 2.00000 209 -6.0491 2.00000 210 -6.0487 2.00000 211 -6.0282 2.00000 212 -6.0231 2.00000 213 -6.0165 2.00000 214 -6.0004 2.00000 215 -5.9896 2.00000 216 -5.9892 2.00000 217 -5.9731 2.00000 218 -5.9550 2.00000 219 -5.9211 2.00000 220 -5.9096 2.00000 221 -5.8662 2.00000 222 -5.8650 2.00000 223 -5.8475 2.00000 224 -5.8062 2.00000 225 -5.7896 2.00000 226 -5.7767 2.00000 227 -5.7610 2.00000 228 -5.7483 2.00000 229 -5.7079 2.00000 230 -5.6881 2.00000 231 -5.6795 2.00000 232 -5.6253 2.00000 233 -5.6129 2.00000 234 -5.5043 2.00000 235 -5.4916 2.00000 236 -5.4610 2.00000 237 -5.4025 2.00000 238 -5.3423 2.00000 239 -5.2817 2.00000 240 -5.2746 2.00000 241 -5.2004 2.00000 242 -5.1953 2.00000 243 -5.1719 2.00000 244 -5.1573 2.00000 245 -5.1538 2.00000 246 -5.1183 2.00000 247 -5.1172 2.00000 248 -5.0999 2.00000 249 -5.0818 2.00000 250 -5.0513 2.00000 251 -5.0489 2.00000 252 -5.0185 2.00000 253 -5.0163 2.00000 254 -4.9631 2.00000 255 -4.9255 2.00000 256 -4.9161 2.00000 257 -4.8833 2.00000 258 -4.8770 2.00000 259 -4.8209 2.00000 260 -4.7991 2.00000 261 -4.7769 2.00000 262 -4.7483 2.00000 263 -4.7327 2.00000 264 -4.7072 2.00000 265 -4.6894 2.00000 266 -4.5745 2.00000 267 -4.4588 2.00000 268 -4.3222 2.00000 269 -3.8655 2.00000 270 -3.7012 2.00000 271 -3.6439 2.00000 272 -3.5052 2.00000 273 -3.1635 2.00000 274 -3.1031 2.00000 275 -3.1021 2.00000 276 -3.0782 2.00000 277 -3.0096 2.00000 278 -2.9358 2.00000 279 -2.9357 2.00000 280 -2.9115 2.00000 281 -0.0682 0.00000 282 -0.0368 0.00000 283 0.5481 0.00000 284 0.7207 0.00000 285 0.7528 0.00000 286 0.9041 0.00000 287 0.9277 0.00000 288 1.2278 0.00000 289 1.6149 0.00000 290 1.7093 0.00000 291 1.7289 0.00000 292 1.7774 0.00000 293 1.8701 0.00000 294 1.8964 0.00000 295 1.9838 0.00000 296 2.0848 0.00000 297 2.1229 0.00000 298 2.1489 0.00000 299 2.2301 0.00000 300 2.3542 0.00000 301 2.3759 0.00000 302 2.4272 0.00000 303 2.5151 0.00000 304 2.5626 0.00000 305 2.5906 0.00000 306 2.6398 0.00000 307 2.6925 0.00000 308 2.6991 0.00000 309 2.7772 0.00000 310 2.8032 0.00000 311 2.8337 0.00000 312 2.8961 0.00000 313 2.9225 0.00000 314 3.0056 0.00000 315 3.0324 0.00000 316 3.0920 0.00000 317 3.1666 0.00000 318 3.1763 0.00000 319 3.2191 0.00000 320 3.2340 0.00000 321 3.2384 0.00000 322 3.2610 0.00000 323 3.2813 0.00000 324 3.3619 0.00000 325 3.3928 0.00000 326 3.4279 0.00000 327 3.4559 0.00000 328 3.4799 0.00000 329 3.5339 0.00000 330 3.5895 0.00000 331 3.6057 0.00000 332 3.6485 0.00000 333 3.6650 0.00000 334 3.7301 0.00000 335 3.7545 0.00000 336 3.7569 0.00000 337 3.7795 0.00000 338 3.8017 0.00000 339 3.8050 0.00000 340 3.8163 0.00000 341 3.8720 0.00000 342 3.9038 0.00000 343 3.9091 0.00000 344 3.9364 0.00000 345 3.9701 0.00000 346 4.0463 0.00000 347 4.0480 0.00000 348 4.0784 0.00000 349 4.1120 0.00000 350 4.1185 0.00000 351 4.1669 0.00000 352 4.1709 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.522 -1.095 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.095 -1.336 0.000 0.003 -0.001 0.000 0.003 -0.001 0.000 0.000 -18.262 0.000 0.000 -17.963 0.000 0.000 0.001 0.003 0.000 -18.267 0.007 0.000 -17.968 0.007 -0.001 -0.001 0.000 0.007 -18.259 0.000 0.007 -17.960 0.000 0.000 -17.963 0.000 0.000 -17.661 0.000 0.000 0.001 0.003 0.000 -17.968 0.007 0.000 -17.666 0.007 -0.001 -0.001 0.000 0.007 -17.960 0.000 0.007 -17.658 0.000 0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 0.000 0.000 0.002 0.000 -0.000 0.002 0.000 -0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.006 0.001 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.021 0.000 -0.048 0.021 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.195 0.000 -0.224 0.087 0.000 0.190 -0.074 0.000 0.000 -0.009 0.008 0.001 0.000 0.000 3.146 0.000 0.000 -1.134 0.000 0.000 0.056 -0.040 0.000 0.000 0.000 0.047 -0.224 0.000 2.596 0.368 0.000 -0.650 -0.296 0.000 0.000 -0.037 0.005 0.008 -0.021 0.087 0.000 0.368 3.170 0.000 -0.296 -1.138 0.000 0.000 -0.015 -0.026 -0.026 0.000 0.000 -1.134 0.000 0.000 1.133 0.000 0.000 -0.049 0.032 0.000 0.000 0.000 -0.048 0.190 0.000 -0.650 -0.296 0.000 0.713 0.226 0.000 0.000 0.029 -0.003 -0.007 0.021 -0.074 0.000 -0.296 -1.138 0.000 0.226 1.116 0.000 0.000 0.012 0.020 0.025 0.000 0.000 0.056 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.040 0.000 0.000 0.032 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.009 0.000 -0.037 -0.015 0.000 0.029 0.012 0.000 0.000 0.005 -0.001 -0.001 -0.004 0.008 0.000 0.005 -0.026 0.000 -0.003 0.020 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.008 -0.026 0.000 -0.007 0.025 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130483 Edisp (eV): -9.52819 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127402.24342126718.52592************ -0.00000 -0.00000 710.75454 Hartree136410.82695136410.91279************ -0.00000 -0.00000 440.25071 E(xc) -2505.58393 -2509.41444 -2506.57546 0.00000 0.00000 2.14028 Local ************************254695.26310 -0.00000 -0.00000 -1101.11235 n-local -683.14951 -691.90679 -680.66556 -0.00000 -0.00000 -2.80413 augment 154.47194 170.04061 155.95465 0.00000 -0.00000 -2.64266 Kinetic 10156.04803 10374.34455 10178.23361 0.00000 0.00000 -46.91564 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.70942 -11.20027 -8.36129 -0.00000 -0.00000 0.41255 ------------------------------------------------------------------------------------- Total -5.51910 -5.85011 -3.70243 0.00000 0.00000 0.08330 in kB -2.29434 -2.43194 -1.53914 0.00000 0.00000 0.03463 external pressure = -2.09 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.602E+02 0.660E-11 0.134E+04 0.597E+02 0.179E-12 -.133E+04 0.575E+00 0.000E+00 -.136E+01 0.420E-03 -.364E-11 0.304E-02 -.511E+02 -.531E-11 0.874E+03 0.505E+02 0.645E-12 -.871E+03 0.535E+00 0.000E+00 -.318E+01 0.106E-02 -.680E-12 0.218E-02 0.866E+02 -.658E+02 0.667E+03 -.867E+02 0.654E+02 -.664E+03 0.110E+00 0.424E+00 -.240E+01 -.188E-03 0.184E-04 0.662E-03 0.866E+02 0.658E+02 0.667E+03 -.867E+02 -.654E+02 -.664E+03 0.110E+00 -.424E+00 -.240E+01 -.188E-03 -.184E-04 0.662E-03 -.827E+02 0.439E-12 0.774E+03 0.823E+02 -.367E-12 -.773E+03 0.334E+00 0.000E+00 -.608E+00 0.659E-03 0.129E-11 -.110E-02 -.604E+02 0.708E-13 0.135E+04 0.591E+02 -.145E-12 -.134E+04 0.129E+01 0.000E+00 -.255E+01 0.606E-03 0.236E-12 0.900E-03 -.593E+01 -.440E+02 0.135E+04 0.707E+01 0.444E+02 -.135E+04 -.105E+01 -.441E+00 -.307E+01 -.180E-02 -.100E-02 0.189E-02 -.593E+01 0.440E+02 0.135E+04 0.707E+01 -.444E+02 -.135E+04 -.105E+01 0.441E+00 -.307E+01 -.180E-02 0.100E-02 0.189E-02 -.463E+01 0.211E+02 0.230E+03 0.435E+01 -.204E+02 -.229E+03 0.293E+00 -.627E+00 -.107E+01 0.224E-03 -.102E-02 0.175E-03 -.463E+01 -.211E+02 0.230E+03 0.435E+01 0.204E+02 -.229E+03 0.293E+00 0.627E+00 -.107E+01 0.224E-03 0.102E-02 0.175E-03 -.140E+02 0.621E+01 -.130E+03 0.139E+02 -.560E+01 0.132E+03 0.693E-01 -.605E+00 -.189E+01 -.723E-03 -.852E-03 -.291E-03 -.140E+02 -.621E+01 -.130E+03 0.139E+02 0.560E+01 0.132E+03 0.693E-01 0.605E+00 -.189E+01 -.723E-03 0.852E-03 -.291E-03 0.112E+02 -.249E-12 -.152E+03 -.116E+02 0.860E-13 0.153E+03 0.321E+00 0.000E+00 -.151E+01 -.503E-03 0.872E-13 0.645E-03 0.540E+01 -.274E-12 -.136E+03 -.503E+01 0.414E-12 0.137E+03 -.366E+00 0.000E+00 -.119E+01 -.652E-03 0.162E-12 0.780E-03 -.668E+00 0.199E+02 -.151E+03 0.405E+00 -.198E+02 0.153E+03 0.248E+00 -.148E+00 -.187E+01 0.561E-03 -.319E-03 0.122E-03 -.668E+00 -.199E+02 -.151E+03 0.405E+00 0.198E+02 0.153E+03 0.248E+00 0.148E+00 -.187E+01 0.561E-03 0.319E-03 0.122E-03 0.573E+01 0.274E+02 0.782E+02 -.596E+01 -.294E+02 -.742E+02 0.244E+00 0.201E+01 -.412E+01 -.176E-02 -.396E-02 0.380E-02 0.573E+01 -.274E+02 0.782E+02 -.596E+01 0.294E+02 -.742E+02 0.244E+00 -.201E+01 -.412E+01 -.176E-02 0.396E-02 0.380E-02 -.306E+01 0.132E+02 0.109E+03 0.438E+01 -.139E+02 -.109E+03 -.128E+01 0.661E+00 -.563E+00 -.265E-02 -.158E-02 0.307E-03 -.306E+01 -.132E+02 0.109E+03 0.438E+01 0.139E+02 -.109E+03 -.128E+01 -.661E+00 -.563E+00 -.265E-02 0.158E-02 0.307E-03 0.220E+02 0.433E+02 -.859E+03 -.205E+02 -.438E+02 0.866E+03 -.161E+01 0.502E+00 -.686E+01 0.271E-04 0.353E-03 -.736E-03 0.220E+02 -.433E+02 -.859E+03 -.205E+02 0.438E+02 0.866E+03 -.161E+01 -.502E+00 -.686E+01 0.271E-04 -.353E-03 -.736E-03 -.854E+01 0.161E+02 -.845E+03 0.934E+01 -.148E+02 0.853E+03 -.799E+00 -.131E+01 -.780E+01 -.232E-03 -.590E-02 0.221E-02 -.854E+01 -.161E+02 -.845E+03 0.934E+01 0.148E+02 0.853E+03 -.799E+00 0.131E+01 -.780E+01 -.232E-03 0.590E-02 0.221E-02 0.113E+02 -.286E-11 0.866E+03 -.112E+02 0.262E-12 -.866E+03 -.163E+00 0.000E+00 0.127E+00 -.102E-02 -.120E-11 0.251E-02 -.632E+02 -.397E-11 0.288E+03 0.633E+02 0.587E-12 -.287E+03 -.116E+00 0.000E+00 -.775E+00 0.339E-02 0.797E-13 0.216E-03 -.489E+02 -.546E+02 0.622E+03 0.493E+02 0.549E+02 -.621E+03 -.337E+00 -.230E+00 -.692E+00 0.273E-03 -.124E-02 -.811E-03 -.489E+02 0.546E+02 0.622E+03 0.493E+02 -.549E+02 -.621E+03 -.337E+00 0.230E+00 -.692E+00 0.273E-03 0.124E-02 -.811E-03 0.127E+02 0.157E-11 0.100E+04 -.122E+02 -.142E-12 -.100E+04 -.614E+00 0.000E+00 0.563E+00 -.111E-02 0.879E-12 0.233E-03 0.282E+02 -.329E-11 0.110E+04 -.287E+02 -.102E-12 -.110E+04 0.560E+00 0.000E+00 0.621E+00 0.458E-04 -.202E-12 -.786E-03 0.485E+02 -.325E+02 0.110E+04 -.490E+02 0.329E+02 -.110E+04 0.533E+00 -.404E+00 0.102E+01 0.269E-03 0.423E-03 0.319E-03 0.485E+02 0.325E+02 0.110E+04 -.490E+02 -.329E+02 -.110E+04 0.533E+00 0.404E+00 0.102E+01 0.269E-03 -.423E-03 0.319E-03 -.146E+03 -.133E+03 -.143E+03 0.172E+03 0.161E+03 0.161E+03 -.264E+02 -.280E+02 -.184E+02 -.601E-03 -.304E-03 -.179E-02 -.146E+03 0.133E+03 -.143E+03 0.172E+03 -.161E+03 0.161E+03 -.264E+02 0.280E+02 -.184E+02 -.601E-03 0.304E-03 -.179E-02 -.129E+03 0.245E+03 -.301E+02 0.156E+03 -.281E+03 0.359E+02 -.273E+02 0.357E+02 -.579E+01 0.140E-02 -.586E-02 0.591E-03 -.129E+03 -.245E+03 -.301E+02 0.156E+03 0.281E+03 0.359E+02 -.273E+02 -.357E+02 -.579E+01 0.140E-02 0.586E-02 0.591E-03 0.234E+03 0.658E+02 -.131E+03 -.276E+03 -.727E+02 0.147E+03 0.425E+02 0.683E+01 -.160E+02 -.181E-02 -.117E-02 0.117E-03 0.234E+03 -.658E+02 -.131E+03 -.276E+03 0.727E+02 0.147E+03 0.425E+02 -.683E+01 -.160E+02 -.181E-02 0.117E-02 0.117E-03 -.878E+02 -.200E+03 -.844E+02 0.102E+03 0.238E+03 0.959E+02 -.138E+02 -.382E+02 -.115E+02 -.202E-02 -.131E-02 0.114E-02 -.878E+02 0.200E+03 -.844E+02 0.102E+03 -.238E+03 0.959E+02 -.138E+02 0.382E+02 -.115E+02 -.202E-02 0.131E-02 0.114E-02 -.537E+02 0.216E+03 -.567E+02 0.604E+02 -.256E+03 0.678E+02 -.669E+01 0.403E+02 -.111E+02 0.307E-03 -.702E-03 0.218E-02 -.537E+02 -.216E+03 -.567E+02 0.604E+02 0.256E+03 0.678E+02 -.669E+01 -.403E+02 -.111E+02 0.307E-03 0.702E-03 0.218E-02 0.199E+03 -.397E+02 0.111E+02 -.236E+03 0.523E+02 -.394E+01 0.372E+02 -.127E+02 -.715E+01 -.419E-02 -.104E-02 -.322E-03 0.199E+03 0.397E+02 0.111E+02 -.236E+03 -.523E+02 -.394E+01 0.372E+02 0.127E+02 -.715E+01 -.419E-02 0.104E-02 -.322E-03 0.167E+02 -.184E+02 0.611E+03 -.220E+02 0.288E+02 -.643E+03 0.530E+01 -.104E+02 0.329E+02 -.583E-03 -.270E-02 0.289E-02 0.167E+02 0.184E+02 0.611E+03 -.220E+02 -.288E+02 -.643E+03 0.530E+01 0.104E+02 0.329E+02 -.583E-03 0.270E-02 0.289E-02 -.692E+02 0.173E+02 0.654E+03 0.772E+02 -.161E+02 -.695E+03 -.799E+01 -.117E+01 0.412E+02 -.531E-03 0.494E-03 0.590E-03 -.692E+02 -.173E+02 0.654E+03 0.772E+02 0.161E+02 -.695E+03 -.799E+01 0.117E+01 0.412E+02 -.531E-03 -.494E-03 0.590E-03 0.128E+03 0.545E-12 -.170E+03 -.916E+02 0.689E-12 0.185E+03 -.365E+02 0.000E+00 -.153E+02 -.158E-02 0.680E-12 0.178E-02 -.373E+02 0.430E+02 0.630E+03 0.598E+02 -.258E+02 -.636E+03 -.225E+02 -.172E+02 0.594E+01 0.217E-03 0.751E-03 0.400E-02 -.373E+02 -.430E+02 0.630E+03 0.598E+02 0.258E+02 -.636E+03 -.225E+02 0.172E+02 0.594E+01 0.217E-03 -.751E-03 0.400E-02 -.188E+03 -.112E+03 -.224E+03 0.211E+03 0.110E+03 0.260E+03 -.226E+02 0.238E+01 -.365E+02 -.505E-03 -.259E-02 0.134E-03 -.188E+03 0.112E+03 -.224E+03 0.211E+03 -.110E+03 0.260E+03 -.226E+02 -.238E+01 -.365E+02 -.505E-03 0.259E-02 0.134E-03 -.175E+02 0.157E+03 -.307E+03 -.116E+02 -.150E+03 0.332E+03 0.291E+02 -.727E+01 -.249E+02 0.196E-02 -.178E-03 -.897E-03 -.175E+02 -.157E+03 -.307E+03 -.116E+02 0.150E+03 0.332E+03 0.291E+02 0.727E+01 -.249E+02 0.196E-02 0.178E-03 -.897E-03 0.488E+02 0.676E+02 0.539E+03 -.590E+02 -.429E+02 -.555E+03 0.102E+02 -.248E+02 0.159E+02 -.938E-03 -.111E-02 0.161E-02 0.488E+02 -.676E+02 0.539E+03 -.590E+02 0.429E+02 -.555E+03 0.102E+02 0.248E+02 0.159E+02 -.938E-03 0.111E-02 0.161E-02 0.721E+02 -.250E+03 -.644E+03 -.820E+02 0.284E+03 0.632E+03 0.100E+02 -.343E+02 0.120E+02 -.121E-02 -.425E-02 0.161E-02 0.721E+02 0.250E+03 -.644E+03 -.820E+02 -.284E+03 0.632E+03 0.100E+02 0.343E+02 0.120E+02 -.121E-02 0.425E-02 0.161E-02 0.133E+03 0.288E+03 -.750E+03 -.149E+03 -.321E+03 0.744E+03 0.161E+02 0.336E+02 0.608E+01 0.128E-02 -.132E-02 -.825E-03 0.133E+03 -.288E+03 -.750E+03 -.149E+03 0.321E+03 0.744E+03 0.161E+02 -.336E+02 0.608E+01 0.128E-02 0.132E-02 -.825E-03 -.263E+03 0.219E+02 -.654E+03 0.299E+03 -.170E+02 0.641E+03 -.361E+02 -.498E+01 0.134E+02 -.144E-03 -.114E-02 0.548E-03 -.263E+03 -.219E+02 -.654E+03 0.299E+03 0.170E+02 0.641E+03 -.361E+02 0.498E+01 0.134E+02 -.144E-03 0.114E-02 0.548E-03 0.187E+03 -.196E+03 -.720E+03 -.208E+03 0.224E+03 0.711E+03 0.210E+02 -.278E+02 0.849E+01 0.114E-03 0.103E-02 0.160E-02 0.187E+03 0.196E+03 -.720E+03 -.208E+03 -.224E+03 0.711E+03 0.210E+02 0.278E+02 0.849E+01 0.114E-03 -.103E-02 0.160E-02 0.130E+03 0.221E+03 -.658E+03 -.147E+03 -.247E+03 0.647E+03 0.168E+02 0.265E+02 0.111E+02 -.319E-02 -.299E-02 0.282E-02 0.130E+03 -.221E+03 -.658E+03 -.147E+03 0.247E+03 0.647E+03 0.168E+02 -.265E+02 0.111E+02 -.319E-02 0.299E-02 0.282E-02 -.280E+03 0.568E+02 -.750E+03 0.320E+03 -.643E+02 0.746E+03 -.401E+02 0.746E+01 0.479E+01 0.279E-03 -.183E-02 0.151E-02 -.280E+03 -.568E+02 -.750E+03 0.320E+03 0.643E+02 0.746E+03 -.401E+02 -.746E+01 0.479E+01 0.279E-03 0.183E-02 0.151E-02 0.142E+01 0.488E+02 -.125E+04 0.300E+01 -.475E+02 0.131E+04 -.443E+01 -.128E+01 -.531E+02 0.501E-03 -.596E-03 -.970E-03 0.142E+01 -.488E+02 -.125E+04 0.300E+01 0.475E+02 0.131E+04 -.443E+01 0.128E+01 -.531E+02 0.501E-03 0.596E-03 -.970E-03 0.350E+02 0.195E+02 -.125E+04 -.427E+02 -.202E+02 0.130E+04 0.772E+01 0.653E+00 -.536E+02 -.150E-02 -.126E-02 0.968E-03 0.350E+02 -.195E+02 -.125E+04 -.427E+02 0.202E+02 0.130E+04 0.772E+01 -.653E+00 -.536E+02 -.150E-02 0.126E-02 0.968E-03 -.126E+03 -.247E-12 -.586E+03 0.950E+02 0.167E-11 0.568E+03 0.314E+02 0.000E+00 0.180E+02 -.640E-03 0.530E-12 0.658E-03 0.138E+03 -.152E-11 -.260E+03 -.103E+03 0.384E-11 0.268E+03 -.355E+02 0.000E+00 -.837E+01 -.619E-04 -.644E-12 -.970E-04 -.147E+03 0.347E-12 -.570E+03 0.117E+03 -.288E-12 0.558E+03 0.304E+02 0.000E+00 0.112E+02 -.131E-02 0.134E-12 0.255E-02 -.128E+01 -.646E+02 0.901E+03 -.688E+01 0.969E+02 -.907E+03 0.817E+01 -.324E+02 0.575E+01 0.120E-02 0.146E-02 0.505E-03 -.128E+01 0.646E+02 0.901E+03 -.688E+01 -.969E+02 -.907E+03 0.817E+01 0.324E+02 0.575E+01 0.120E-02 -.146E-02 0.505E-03 0.123E+03 -.129E+03 -.567E+03 -.121E+03 0.128E+03 0.529E+03 -.112E+01 0.112E+01 0.383E+02 0.121E-02 0.136E-02 -.358E-03 0.123E+03 0.129E+03 -.567E+03 -.121E+03 -.128E+03 0.529E+03 -.112E+01 -.112E+01 0.383E+02 0.121E-02 -.136E-02 -.358E-03 0.101E+03 0.165E+03 -.546E+03 -.109E+03 -.167E+03 0.510E+03 0.803E+01 0.117E+01 0.353E+02 -.587E-03 -.240E-02 -.433E-03 0.101E+03 -.165E+03 -.546E+03 -.109E+03 0.167E+03 0.510E+03 0.803E+01 -.117E+01 0.353E+02 -.587E-03 0.240E-02 -.433E-03 0.151E+02 0.618E+01 0.862E+03 0.571E+01 0.359E+01 -.838E+03 -.208E+02 -.975E+01 -.241E+02 -.628E-03 0.302E-03 0.356E-03 0.151E+02 -.618E+01 0.862E+03 0.571E+01 -.359E+01 -.838E+03 -.208E+02 0.975E+01 -.241E+02 -.628E-03 -.302E-03 0.356E-03 0.614E+02 0.609E-12 0.274E+03 -.384E+02 -.804E-13 -.242E+03 -.230E+02 0.000E+00 -.320E+02 0.237E-04 0.420E-12 0.954E-04 -.135E+03 -.115E-11 -.948E+03 0.140E+03 -.318E-12 0.909E+03 -.513E+01 0.000E+00 0.396E+02 -.192E-02 0.625E-12 0.351E-03 0.417E+02 0.162E-12 0.872E+02 -.437E+02 0.952E-13 -.955E+02 0.187E+01 0.000E+00 0.829E+01 -.250E-03 0.869E-13 0.164E-03 0.894E+02 0.205E-12 -.929E+02 -.965E+02 0.111E-12 0.975E+02 0.707E+01 0.000E+00 -.468E+01 -.113E-04 0.113E-12 0.658E-04 0.538E+02 0.945E+01 0.149E+03 -.597E+02 -.961E+01 -.153E+03 0.582E+01 0.135E+00 0.374E+01 0.461E-03 0.102E-03 0.744E-03 0.538E+02 -.945E+01 0.149E+03 -.597E+02 0.961E+01 -.153E+03 0.582E+01 -.135E+00 0.374E+01 0.461E-03 -.102E-03 0.744E-03 -.991E+00 0.528E+02 0.310E+02 0.794E+00 -.580E+02 -.258E+02 0.177E+00 0.522E+01 -.519E+01 0.149E-03 0.287E-03 0.260E-03 -.991E+00 -.528E+02 0.310E+02 0.794E+00 0.580E+02 -.258E+02 0.177E+00 -.522E+01 -.519E+01 0.149E-03 -.287E-03 0.260E-03 -.419E+02 -.678E+01 0.732E+02 0.446E+02 0.514E+01 -.808E+02 -.272E+01 0.169E+01 0.757E+01 0.283E-04 -.374E-03 -.545E-05 -.419E+02 0.678E+01 0.732E+02 0.446E+02 -.514E+01 -.808E+02 -.272E+01 -.169E+01 0.757E+01 0.283E-04 0.374E-03 -.545E-05 0.203E+02 -.445E+02 -.190E+02 -.273E+02 0.478E+02 0.185E+02 0.706E+01 -.338E+01 0.488E+00 0.906E-04 -.454E-03 0.153E-03 0.203E+02 0.445E+02 -.190E+02 -.273E+02 -.478E+02 0.185E+02 0.706E+01 0.338E+01 0.488E+00 0.906E-04 0.454E-03 0.153E-03 -.628E+02 0.266E+02 -.690E+02 0.705E+02 -.255E+02 0.710E+02 -.772E+01 -.108E+01 -.198E+01 0.461E-03 -.980E-04 -.119E-03 -.628E+02 -.266E+02 -.690E+02 0.705E+02 0.255E+02 0.710E+02 -.772E+01 0.108E+01 -.198E+01 0.461E-03 0.980E-04 -.119E-03 -.566E+01 0.510E+02 0.531E+02 0.512E+01 -.547E+02 -.604E+02 0.575E+00 0.376E+01 0.733E+01 0.188E-03 -.151E-03 -.285E-03 -.566E+01 -.510E+02 0.531E+02 0.512E+01 0.547E+02 -.604E+02 0.575E+00 -.376E+01 0.733E+01 0.188E-03 0.151E-03 -.285E-03 0.854E+01 0.886E+02 0.975E+02 -.859E+01 -.965E+02 -.988E+02 0.753E-01 0.787E+01 0.133E+01 -.238E-03 0.273E-03 0.370E-03 0.854E+01 -.886E+02 0.975E+02 -.859E+01 0.965E+02 -.988E+02 0.753E-01 -.787E+01 0.133E+01 -.238E-03 -.273E-03 0.370E-03 -.152E+02 0.264E+01 0.139E+02 0.187E+02 -.142E+01 -.785E+01 -.349E+01 -.123E+01 -.598E+01 -.232E-03 -.259E-03 0.196E-03 -.152E+02 -.264E+01 0.139E+02 0.187E+02 0.142E+01 -.785E+01 -.349E+01 0.123E+01 -.598E+01 -.232E-03 0.259E-03 0.196E-03 -.359E+02 0.478E-13 -.218E+03 0.369E+02 0.255E-12 0.226E+03 -.876E+00 0.000E+00 -.848E+01 -.332E-03 0.189E-13 0.450E-03 -.931E+02 0.575E-14 -.536E+02 0.101E+03 0.260E-12 0.500E+02 -.773E+01 0.000E+00 0.363E+01 0.294E-04 0.148E-12 0.230E-03 0.440E+02 -.319E-13 0.528E+02 -.468E+02 0.241E-12 -.604E+02 0.277E+01 0.000E+00 0.762E+01 0.487E-05 -.631E-13 0.851E-04 -.391E+02 -.854E-13 -.180E+03 0.399E+02 -.589E-13 0.187E+03 -.821E+00 0.000E+00 -.698E+01 -.225E-03 0.677E-13 0.519E-03 0.932E+02 0.170E-12 -.116E+03 -.999E+02 0.184E-11 0.121E+03 0.665E+01 0.000E+00 -.525E+01 0.311E-03 -.996E-13 -.158E-03 -.106E+03 0.168E-12 -.557E+02 0.114E+03 -.190E-13 0.522E+02 -.773E+01 0.000E+00 0.353E+01 -.258E-04 0.173E-13 0.208E-03 -.505E+02 0.220E+02 0.966E+02 0.556E+02 -.244E+02 -.928E+02 -.508E+01 0.235E+01 -.381E+01 0.917E-04 0.264E-03 -.411E-04 -.505E+02 -.220E+02 0.966E+02 0.556E+02 0.244E+02 -.928E+02 -.508E+01 -.235E+01 -.381E+01 0.917E-04 -.264E-03 -.411E-04 0.200E+02 0.491E+02 0.193E+03 -.221E+02 -.553E+02 -.197E+03 0.210E+01 0.611E+01 0.398E+01 0.235E-03 0.296E-03 0.147E-03 0.200E+02 -.491E+02 0.193E+03 -.221E+02 0.553E+02 -.197E+03 0.210E+01 -.611E+01 0.398E+01 0.235E-03 -.296E-03 0.147E-03 0.629E+02 -.193E+02 -.164E+03 -.696E+02 0.175E+02 0.168E+03 0.670E+01 0.188E+01 -.429E+01 0.248E-03 0.205E-03 0.168E-03 0.629E+02 0.193E+02 -.164E+03 -.696E+02 -.175E+02 0.168E+03 0.670E+01 -.188E+01 -.429E+01 0.248E-03 -.205E-03 0.168E-03 -.914E+01 -.467E+02 -.163E+03 0.148E+02 0.501E+02 0.167E+03 -.570E+01 -.343E+01 -.392E+01 0.365E-03 0.168E-03 0.324E-04 -.914E+01 0.467E+02 -.163E+03 0.148E+02 -.501E+02 0.167E+03 -.570E+01 0.343E+01 -.392E+01 0.365E-03 -.168E-03 0.324E-04 0.433E+02 0.151E+02 -.191E+03 -.477E+02 -.125E+02 0.198E+03 0.442E+01 -.267E+01 -.635E+01 0.918E-04 -.394E-03 -.875E-04 0.433E+02 -.151E+02 -.191E+03 -.477E+02 0.125E+02 0.198E+03 0.442E+01 0.267E+01 -.635E+01 0.918E-04 0.394E-03 -.875E-04 -.116E+02 0.499E+02 -.132E+03 0.172E+02 -.530E+02 0.135E+03 -.559E+01 0.316E+01 -.209E+01 0.227E-03 -.523E-03 0.208E-03 -.116E+02 -.499E+02 -.132E+03 0.172E+02 0.530E+02 0.135E+03 -.559E+01 -.316E+01 -.209E+01 0.227E-03 0.523E-03 0.208E-03 0.176E+02 0.696E+02 0.167E+03 -.189E+02 -.772E+02 -.169E+03 0.126E+01 0.756E+01 0.170E+01 -.203E-03 -.195E-03 -.224E-04 0.176E+02 -.696E+02 0.167E+03 -.189E+02 0.772E+02 -.169E+03 0.126E+01 -.756E+01 0.170E+01 -.203E-03 0.195E-03 -.224E-04 0.456E+02 -.368E+02 0.198E+03 -.500E+02 0.416E+02 -.202E+03 0.439E+01 -.488E+01 0.436E+01 -.644E-04 0.325E-04 0.108E-03 0.456E+02 0.368E+02 0.198E+03 -.500E+02 -.416E+02 -.202E+03 0.439E+01 0.488E+01 0.436E+01 -.644E-04 -.325E-04 0.108E-03 -.169E+02 -.956E-13 0.146E+03 0.197E+02 -.318E-13 -.153E+03 -.277E+01 0.000E+00 0.678E+01 -.179E-03 0.641E-13 0.136E-03 0.654E+02 -.921E-13 -.205E+03 -.731E+02 -.495E-13 0.209E+03 0.762E+01 0.000E+00 -.377E+01 0.525E-03 0.113E-12 0.308E-04 0.848E+02 0.266E-12 0.519E+02 -.931E+02 -.233E-13 -.525E+02 0.822E+01 0.000E+00 0.557E+00 0.423E-03 0.319E-13 -.143E-03 -.798E+02 -.290E-12 -.211E+03 0.861E+02 -.457E-13 0.217E+03 -.624E+01 0.000E+00 -.579E+01 0.223E-03 0.564E-13 -.633E-05 ----------------------------------------------------------------------------------------------- 0.661E+02 -.227E-10 0.128E+03 0.995E-13 0.162E-12 -.671E-11 -.661E+02 0.000E+00 -.128E+03 -.302E-01 -.330E-11 0.696E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.95612 8.02780 1.53203 -0.001218 0.000000 -0.003583 4.45994 8.02780 4.07032 -0.000319 0.000000 -0.001648 5.58691 13.20237 4.57198 -0.002686 0.003565 -0.001470 5.58691 2.85323 4.57198 -0.002686 -0.003565 -0.001470 0.01998 0.00000 4.20316 -0.000880 0.000000 -0.000840 3.41016 0.00000 1.34703 -0.002654 0.000000 -0.000161 2.87352 4.94925 2.17848 0.001180 0.000569 -0.000828 2.87352 11.10635 2.17848 0.001180 -0.000569 -0.000828 8.87559 12.17321 3.26150 -0.000665 0.014099 0.005747 8.87559 3.88239 3.26150 -0.000665 -0.014099 0.005747 1.40053 12.19758 7.98105 -0.000140 0.000885 0.009104 1.40053 3.85802 7.98105 -0.000140 -0.000885 0.009104 8.39126 0.00000 8.22934 0.006927 0.000000 0.003436 3.45813 8.02780 7.96848 0.007671 0.000000 0.001256 6.17271 11.78988 8.20992 -0.002567 0.000274 0.009216 6.17271 4.26572 8.20992 -0.002567 -0.000274 0.009216 8.53477 13.35025 6.15929 0.003034 0.006602 -0.025004 8.53477 2.70535 6.15929 0.003034 -0.006602 -0.025004 3.78915 10.75213 5.93789 0.017521 -0.008445 -0.011374 3.78915 5.30347 5.93789 0.017521 0.008445 -0.011374 8.52273 13.28471 9.90520 0.007205 -0.009570 -0.012016 8.52273 2.77089 9.90520 0.007205 0.009570 -0.012016 3.57111 10.76033 9.81436 0.029836 0.022264 -0.043012 3.57111 5.29527 9.81436 0.029836 -0.022264 -0.043012 1.38064 8.02780 2.76874 0.000312 0.000000 0.004379 7.55858 8.02780 4.89498 0.002761 0.000000 0.004895 2.76261 14.11847 3.69325 0.000605 0.000273 0.001625 2.76261 1.93713 3.69325 0.000605 -0.000273 0.001625 6.44715 0.00000 2.00763 -0.000017 0.000000 0.000854 0.40484 0.00000 1.02331 -0.000196 0.000000 -0.002191 5.69162 5.71414 1.17174 -0.000169 -0.000515 0.000923 5.69162 10.34146 1.17174 -0.000169 0.000515 0.000923 4.76802 11.64305 6.59807 -0.003604 -0.010237 -0.003601 4.76802 4.41255 6.59807 -0.003604 0.010237 -0.003601 9.50400 12.28226 6.44673 -0.012275 0.010947 0.002318 9.50400 3.77334 6.44673 -0.012275 -0.010947 0.002318 7.19556 13.04436 6.66429 0.005491 -0.007174 0.007276 7.19556 3.01124 6.66429 0.005491 0.007174 0.007276 9.02930 14.68102 6.61116 0.008013 -0.006411 0.010819 9.02930 1.37458 6.61116 0.008013 0.006411 0.010819 3.94450 9.35219 6.39019 -0.002812 0.017366 0.001564 3.94450 6.70341 6.39019 -0.002812 -0.017366 0.001564 2.38850 11.24251 6.19241 -0.001009 -0.001252 -0.006652 2.38850 4.81309 6.19241 -0.001009 0.001252 -0.006652 8.42280 13.47666 4.63151 0.003313 -0.018319 -0.003819 8.42280 2.57894 4.63151 0.003313 0.018319 -0.003819 4.03867 10.78404 4.45838 -0.008364 0.005348 0.018533 4.03867 5.27156 4.45838 -0.008364 -0.005348 0.018533 1.47429 8.02780 7.13053 -0.006569 0.000000 -0.001335 7.81219 10.48252 3.18528 0.018997 0.009359 0.001308 7.81219 5.57308 3.18528 0.018997 -0.009359 0.001308 2.09004 14.03571 7.10985 -0.001495 -0.002114 -0.002804 2.09004 2.01989 7.10985 -0.001495 0.002114 -0.002804 7.33060 10.12270 7.51368 0.016588 -0.007103 -0.012883 7.33060 5.93290 7.51368 0.016588 0.007103 -0.012883 0.80827 10.99510 4.00972 -0.009060 0.004081 -0.010442 0.80827 5.06050 4.00972 -0.009060 -0.004081 -0.010442 2.98317 11.99373 9.15708 -0.001031 -0.008411 0.003251 2.98317 4.06187 9.15708 -0.001031 0.008411 0.003251 7.74943 12.06952 9.43811 -0.003551 -0.008374 -0.004720 7.74943 3.98608 9.43811 -0.003551 0.008374 -0.004720 0.24505 13.24578 9.21208 0.002933 -0.001872 0.005822 0.24505 2.80982 9.21208 0.002933 0.001872 0.005822 7.77325 14.50716 9.37823 -0.006505 0.015250 0.001367 7.77325 1.54844 9.37823 -0.006505 -0.015250 0.001367 2.85659 9.56816 9.14633 -0.005653 -0.005708 0.001086 2.85659 6.48744 9.14633 -0.005653 0.005708 0.001086 5.00857 10.70494 9.42537 -0.018280 -0.001957 0.007951 5.00857 5.35066 9.42537 -0.018280 0.001957 0.007951 8.64138 13.33039 11.33955 0.004567 0.007418 0.000863 8.64138 2.72521 11.33955 0.004567 -0.007418 0.000863 3.36346 10.74209 11.23502 -0.002918 -0.009761 0.029479 3.36346 5.31351 11.23502 -0.002918 0.009761 0.029479 5.35926 8.02780 8.67506 0.000111 0.000000 -0.009276 6.51195 0.00000 7.33167 0.001959 0.000000 0.002761 0.74162 0.00000 8.82222 -0.005397 0.000000 -0.002434 0.58442 2.95804 2.00645 -0.005561 0.003071 -0.004687 0.58442 13.09756 2.00645 -0.005561 -0.003071 -0.004687 5.28551 13.61983 8.71240 0.003076 0.002450 0.002468 5.28551 2.43577 8.71240 0.003076 -0.002450 0.002468 0.43146 10.39472 8.63679 -0.000739 0.002977 0.006183 0.43146 5.66088 8.63679 -0.000739 -0.002977 0.006183 7.28059 3.11957 2.07507 -0.005142 -0.000080 -0.003142 7.28059 12.93603 2.07507 -0.005142 0.000080 -0.003142 5.33060 0.00000 4.82319 -0.006416 0.000000 0.002627 0.90180 0.00000 11.40768 -0.000481 0.000000 -0.028132 1.23728 8.02780 6.19103 -0.003602 0.000000 0.005860 0.64912 8.02780 7.64417 0.003014 0.000000 0.000377 6.96062 10.44590 2.64437 -0.016625 -0.000926 -0.013003 6.96062 5.60970 2.64437 -0.016625 0.000926 -0.013003 7.77210 9.76576 3.87967 0.003736 -0.008934 0.006503 7.77210 6.28984 3.87967 0.003736 0.008934 0.006503 2.38853 13.84411 6.19858 -0.002463 0.000946 0.004069 2.38853 2.21149 6.19858 -0.002463 -0.000946 0.004069 1.19967 14.45700 7.01252 0.004111 0.001498 -0.001008 1.19967 1.59860 7.01252 0.004111 -0.001498 -0.001008 8.28490 10.24384 7.73021 -0.005600 0.002019 -0.000410 8.28490 5.81176 7.73021 -0.005600 -0.002019 -0.000410 7.28554 9.68441 6.64320 0.006237 0.010204 0.012717 7.28554 6.37119 6.64320 0.006237 -0.010204 0.012717 0.80503 10.02227 3.85563 0.001667 -0.004629 0.000623 0.80503 6.03333 3.85563 0.001667 0.004629 0.000623 1.32064 11.15057 4.86998 0.005442 0.002582 0.012068 1.32064 4.90503 4.86998 0.005442 -0.002582 0.012068 5.48031 8.02780 9.63877 0.006524 0.000000 -0.008458 6.24290 8.02780 8.27720 -0.009460 0.000000 0.003544 6.16151 0.00000 6.41607 -0.004197 0.000000 -0.001768 0.87560 0.00000 9.82204 0.001424 0.000000 0.009494 5.73782 0.00000 7.91860 -0.003102 0.000000 0.000333 1.62433 0.00000 8.42453 0.003464 0.000000 -0.002911 1.34264 2.59910 2.57598 0.003396 -0.001289 0.002191 1.34264 13.45650 2.57598 0.003396 0.001289 0.002191 0.31238 2.14639 1.49468 -0.002651 -0.000304 -0.001715 0.31238 13.90921 1.49468 -0.002651 0.000304 -0.001715 4.49830 13.40466 9.25772 0.001919 -0.003859 -0.001915 4.49830 2.65094 9.25772 0.001919 0.003859 -0.001915 6.00093 14.05660 9.24569 -0.007730 -0.007358 -0.003989 6.00093 1.99900 9.24569 -0.007730 0.007358 -0.003989 9.52092 10.70771 9.41386 0.005216 0.000561 -0.003794 9.52092 5.34789 9.41386 0.005216 -0.000561 -0.003794 1.27286 9.92862 8.97079 -0.002836 -0.001029 -0.001229 1.27286 6.12698 8.97079 -0.002836 0.001029 -0.001229 7.10655 2.17276 1.84529 -0.000402 0.001550 0.004193 7.10655 13.88284 1.84529 -0.000402 -0.001550 0.004193 6.72176 3.71422 1.51789 0.001652 -0.001709 0.003948 6.72176 12.34138 1.51789 0.001652 0.001709 0.003948 5.68351 0.00000 3.88799 -0.001092 0.000000 0.001418 0.04398 0.00000 11.86330 -0.032263 0.000000 0.009340 4.35678 0.00000 4.73561 0.001597 0.000000 0.002065 1.59572 0.00000 12.08253 -0.004301 0.000000 0.010697 ----------------------------------------------------------------------------------- total drift: -0.058719 -0.000000 0.009170 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4822133702 eV energy without entropy= -680.4822133702 energy(sigma->0) = -680.48221337 d Force = 0.1831382E-03[-0.400E-04, 0.406E-03] d Energy = 0.2145885E-03-0.315E-04 d Force = 0.1490994E+00[ 0.150E+00, 0.148E+00] d Ewald = 0.1490983E+00 0.112E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.3992425E-04 (-0.4103043E-02) number of electron 559.9999996 magnetization augmentation part 34.9609700 magnetization free energy = -0.670953984663E+03 energy without entropy= -0.670953984663E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.8098850E-04 (-0.9494764E-04) number of electron 559.9999996 magnetization augmentation part 34.9610525 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0671 1.0671 free energy = -0.670954065652E+03 energy without entropy= -0.670954065652E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.5358925E-05 (-0.2298276E-05) number of electron 559.9999996 magnetization augmentation part 34.9610525 magnetization free energy = -0.670954060293E+03 energy without entropy= -0.670954060293E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0986 2 -39.8085 3 -39.5798 4 -39.5798 5 -39.9198 6 -40.5822 7 -40.4905 8 -40.4905 9 -44.2087 10 -44.2087 11 -42.4106 12 -42.4106 13 -42.3431 14 -42.3808 15 -42.3185 16 -42.3185 17 -99.0810 18 -99.0810 19 -98.7317 20 -98.7317 21 -97.1055 22 -97.1055 23 -97.2291 24 -97.2291 25 -98.1575 26 -98.3677 27 -98.1851 28 -98.1851 29 -98.0971 30 -97.5048 31 -98.1254 32 -98.1254 33 -78.2761 34 -78.2761 35 -78.5359 36 -78.5359 37 -78.5257 38 -78.5257 39 -78.6917 40 -78.6917 41 -78.2783 42 -78.2783 43 -78.4134 44 -78.4134 45 -78.9716 46 -78.9716 47 -78.2554 48 -78.2554 49 -79.4005 50 -80.2983 51 -80.2983 52 -78.9237 53 -78.9237 54 -79.0059 55 -79.0059 56 -79.9904 57 -79.9904 58 -77.0356 59 -77.0356 60 -76.8792 61 -76.8792 62 -76.8332 63 -76.8332 64 -76.9921 65 -76.9921 66 -77.2210 67 -77.2210 68 -76.9429 69 -76.9429 70 -76.1868 71 -76.1868 72 -76.2981 73 -76.2981 74 -78.5355 75 -78.6500 76 -77.9802 77 -80.2104 78 -80.2104 79 -78.1343 80 -78.1343 81 -78.5459 82 -78.5459 83 -80.3654 84 -80.3654 85 -79.5757 86 -77.9141 87 -43.4561 88 -43.2320 89 -43.3129 90 -43.3129 91 -43.5260 92 -43.5260 93 -42.7830 94 -42.7830 95 -42.4294 96 -42.4294 97 -42.3902 98 -42.3902 99 -42.8911 100 -42.8911 101 -43.6402 102 -43.6402 103 -42.6473 104 -42.6473 105 -42.3529 106 -42.4897 107 -42.3613 108 -40.8499 109 -42.5901 110 -42.2746 111 -43.2207 112 -43.2207 113 -43.4006 114 -43.4006 115 -41.7112 116 -41.7112 117 -41.4453 118 -41.4453 119 -42.1720 120 -42.1720 121 -41.3528 122 -41.3528 123 -43.6872 124 -43.6872 125 -43.7817 126 -43.7817 127 -42.9060 128 -41.7088 129 -43.4499 130 -41.9909 E-fermi : -2.6569 XC(G=0): -3.8754 alpha+bet : -3.0568 Fermi energy: -2.6569109822 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7990 2.00000 2 -33.2971 2.00000 3 -33.2127 2.00000 4 -33.2127 2.00000 5 -32.6356 2.00000 6 -32.5352 2.00000 7 -32.3226 2.00000 8 -32.3221 2.00000 9 -27.5111 2.00000 10 -27.5040 2.00000 11 -27.0992 2.00000 12 -27.0910 2.00000 13 -25.5861 2.00000 14 -25.5798 2.00000 15 -25.4515 2.00000 16 -25.4458 2.00000 17 -24.9978 2.00000 18 -24.9959 2.00000 19 -24.7893 2.00000 20 -24.7862 2.00000 21 -24.7559 2.00000 22 -24.7540 2.00000 23 -24.5076 2.00000 24 -24.5059 2.00000 25 -24.2494 2.00000 26 -24.1170 2.00000 27 -23.7459 2.00000 28 -23.7157 2.00000 29 -23.6817 2.00000 30 -23.6659 2.00000 31 -23.4073 2.00000 32 -23.3548 2.00000 33 -23.3441 2.00000 34 -23.3122 2.00000 35 -23.3111 2.00000 36 -23.2591 2.00000 37 -23.1956 2.00000 38 -23.1797 2.00000 39 -23.1037 2.00000 40 -23.0965 2.00000 41 -23.0225 2.00000 42 -22.9630 2.00000 43 -22.9011 2.00000 44 -22.8843 2.00000 45 -22.8353 2.00000 46 -22.7628 2.00000 47 -22.7575 2.00000 48 -22.7404 2.00000 49 -22.7341 2.00000 50 -22.3894 2.00000 51 -21.5132 2.00000 52 -21.5018 2.00000 53 -21.4214 2.00000 54 -21.4176 2.00000 55 -21.3840 2.00000 56 -21.3624 2.00000 57 -21.3281 2.00000 58 -21.3134 2.00000 59 -21.2687 2.00000 60 -21.2561 2.00000 61 -21.2394 2.00000 62 -21.2267 2.00000 63 -17.9970 2.00000 64 -17.8867 2.00000 65 -17.8182 2.00000 66 -17.7776 2.00000 67 -17.7618 2.00000 68 -17.6691 2.00000 69 -17.6488 2.00000 70 -17.3167 2.00000 71 -17.2391 2.00000 72 -17.1721 2.00000 73 -17.1450 2.00000 74 -16.8244 2.00000 75 -16.7784 2.00000 76 -16.7559 2.00000 77 -16.7301 2.00000 78 -16.7146 2.00000 79 -16.7060 2.00000 80 -16.6426 2.00000 81 -16.6410 2.00000 82 -16.5375 2.00000 83 -16.1622 2.00000 84 -16.1513 2.00000 85 -16.0688 2.00000 86 -16.0638 2.00000 87 -16.0357 2.00000 88 -16.0170 2.00000 89 -15.8845 2.00000 90 -15.8673 2.00000 91 -15.8459 2.00000 92 -15.8378 2.00000 93 -15.8268 2.00000 94 -15.8215 2.00000 95 -13.4774 2.00000 96 -13.3208 2.00000 97 -13.1974 2.00000 98 -13.1163 2.00000 99 -12.9968 2.00000 100 -12.8202 2.00000 101 -12.6458 2.00000 102 -12.5501 2.00000 103 -12.4065 2.00000 104 -12.3587 2.00000 105 -12.2373 2.00000 106 -12.2237 2.00000 107 -12.1942 2.00000 108 -12.0380 2.00000 109 -11.8405 2.00000 110 -11.8363 2.00000 111 -11.7416 2.00000 112 -11.6754 2.00000 113 -11.6658 2.00000 114 -11.6024 2.00000 115 -11.5417 2.00000 116 -11.3444 2.00000 117 -11.3191 2.00000 118 -11.1649 2.00000 119 -11.0921 2.00000 120 -11.0247 2.00000 121 -10.9655 2.00000 122 -10.9536 2.00000 123 -10.8928 2.00000 124 -10.8470 2.00000 125 -10.7628 2.00000 126 -10.7528 2.00000 127 -10.7020 2.00000 128 -10.6579 2.00000 129 -10.5909 2.00000 130 -10.5851 2.00000 131 -10.4973 2.00000 132 -10.4075 2.00000 133 -10.3894 2.00000 134 -10.2061 2.00000 135 -10.1629 2.00000 136 -10.0981 2.00000 137 -10.0825 2.00000 138 -10.0477 2.00000 139 -9.9564 2.00000 140 -9.9239 2.00000 141 -9.6943 2.00000 142 -9.6575 2.00000 143 -9.5504 2.00000 144 -9.4215 2.00000 145 -9.3731 2.00000 146 -9.3714 2.00000 147 -9.3496 2.00000 148 -9.2785 2.00000 149 -9.2517 2.00000 150 -8.9890 2.00000 151 -8.9714 2.00000 152 -8.9100 2.00000 153 -8.8948 2.00000 154 -8.7081 2.00000 155 -8.4031 2.00000 156 -8.3616 2.00000 157 -8.3495 2.00000 158 -8.3218 2.00000 159 -8.2191 2.00000 160 -8.1666 2.00000 161 -8.0549 2.00000 162 -8.0081 2.00000 163 -7.9661 2.00000 164 -7.9029 2.00000 165 -7.8961 2.00000 166 -7.8380 2.00000 167 -7.8031 2.00000 168 -7.7706 2.00000 169 -7.7418 2.00000 170 -7.6683 2.00000 171 -7.6658 2.00000 172 -7.5824 2.00000 173 -7.5066 2.00000 174 -7.4527 2.00000 175 -7.4447 2.00000 176 -7.3325 2.00000 177 -7.3261 2.00000 178 -7.2862 2.00000 179 -7.2820 2.00000 180 -7.2438 2.00000 181 -7.2269 2.00000 182 -7.1979 2.00000 183 -7.1762 2.00000 184 -7.1070 2.00000 185 -7.0659 2.00000 186 -7.0656 2.00000 187 -7.0036 2.00000 188 -6.9812 2.00000 189 -6.9300 2.00000 190 -6.9063 2.00000 191 -6.8973 2.00000 192 -6.8359 2.00000 193 -6.7579 2.00000 194 -6.7029 2.00000 195 -6.6986 2.00000 196 -6.6442 2.00000 197 -6.6102 2.00000 198 -6.5351 2.00000 199 -6.4537 2.00000 200 -6.4399 2.00000 201 -6.4125 2.00000 202 -6.3399 2.00000 203 -6.2409 2.00000 204 -6.2201 2.00000 205 -6.1961 2.00000 206 -6.1258 2.00000 207 -6.1127 2.00000 208 -6.0852 2.00000 209 -6.0783 2.00000 210 -6.0614 2.00000 211 -6.0510 2.00000 212 -6.0231 2.00000 213 -6.0116 2.00000 214 -6.0096 2.00000 215 -6.0057 2.00000 216 -5.9731 2.00000 217 -5.9465 2.00000 218 -5.9339 2.00000 219 -5.9072 2.00000 220 -5.8842 2.00000 221 -5.8789 2.00000 222 -5.8756 2.00000 223 -5.8184 2.00000 224 -5.8069 2.00000 225 -5.7773 2.00000 226 -5.7769 2.00000 227 -5.7557 2.00000 228 -5.7321 2.00000 229 -5.6966 2.00000 230 -5.6852 2.00000 231 -5.6555 2.00000 232 -5.6385 2.00000 233 -5.6258 2.00000 234 -5.5415 2.00000 235 -5.5233 2.00000 236 -5.4652 2.00000 237 -5.4176 2.00000 238 -5.3181 2.00000 239 -5.2912 2.00000 240 -5.2587 2.00000 241 -5.2181 2.00000 242 -5.1906 2.00000 243 -5.1595 2.00000 244 -5.1516 2.00000 245 -5.1350 2.00000 246 -5.1029 2.00000 247 -5.0922 2.00000 248 -5.0837 2.00000 249 -5.0630 2.00000 250 -5.0426 2.00000 251 -5.0208 2.00000 252 -5.0142 2.00000 253 -5.0029 2.00000 254 -4.9896 2.00000 255 -4.9679 2.00000 256 -4.9285 2.00000 257 -4.8779 2.00000 258 -4.8265 2.00000 259 -4.8100 2.00000 260 -4.7875 2.00000 261 -4.7870 2.00000 262 -4.7412 2.00000 263 -4.7310 2.00000 264 -4.7040 2.00000 265 -4.6815 2.00000 266 -4.5778 2.00000 267 -4.4595 2.00000 268 -4.3193 2.00000 269 -3.9139 2.00000 270 -3.7421 2.00000 271 -3.6054 2.00000 272 -3.4666 2.00000 273 -3.1597 2.00000 274 -3.1041 2.00000 275 -3.0983 2.00000 276 -3.0721 2.00000 277 -3.0272 2.00000 278 -2.9460 2.00000 279 -2.9212 2.00000 280 -2.9012 2.00000 281 -0.5599 0.00000 282 0.2221 0.00000 283 0.2595 0.00000 284 0.6973 0.00000 285 1.1246 0.00000 286 1.1827 0.00000 287 1.2004 0.00000 288 1.3670 0.00000 289 1.4654 0.00000 290 1.5505 0.00000 291 1.7366 0.00000 292 1.7628 0.00000 293 1.8145 0.00000 294 1.8567 0.00000 295 1.9850 0.00000 296 2.0526 0.00000 297 2.0943 0.00000 298 2.1850 0.00000 299 2.2403 0.00000 300 2.2630 0.00000 301 2.3568 0.00000 302 2.3871 0.00000 303 2.4396 0.00000 304 2.4805 0.00000 305 2.5835 0.00000 306 2.6373 0.00000 307 2.7013 0.00000 308 2.7814 0.00000 309 2.7942 0.00000 310 2.8038 0.00000 311 2.8578 0.00000 312 2.8776 0.00000 313 2.9130 0.00000 314 2.9649 0.00000 315 3.0570 0.00000 316 3.0575 0.00000 317 3.1428 0.00000 318 3.1715 0.00000 319 3.1876 0.00000 320 3.1989 0.00000 321 3.2906 0.00000 322 3.2931 0.00000 323 3.3399 0.00000 324 3.3802 0.00000 325 3.4235 0.00000 326 3.4281 0.00000 327 3.5067 0.00000 328 3.5119 0.00000 329 3.5520 0.00000 330 3.5520 0.00000 331 3.6111 0.00000 332 3.6739 0.00000 333 3.6742 0.00000 334 3.7263 0.00000 335 3.7277 0.00000 336 3.7569 0.00000 337 3.7915 0.00000 338 3.8345 0.00000 339 3.8828 0.00000 340 3.8928 0.00000 341 3.9398 0.00000 342 3.9462 0.00000 343 3.9848 0.00000 344 4.0176 0.00000 345 4.0299 0.00000 346 4.0503 0.00000 347 4.0563 0.00000 348 4.0896 0.00000 349 4.1276 0.00000 350 4.1441 0.00000 351 4.1745 0.00000 352 4.1830 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7990 2.00000 2 -33.2971 2.00000 3 -33.2127 2.00000 4 -33.2127 2.00000 5 -32.6356 2.00000 6 -32.5352 2.00000 7 -32.3226 2.00000 8 -32.3221 2.00000 9 -27.5110 2.00000 10 -27.5039 2.00000 11 -27.0994 2.00000 12 -27.0912 2.00000 13 -25.5855 2.00000 14 -25.5792 2.00000 15 -25.4521 2.00000 16 -25.4464 2.00000 17 -24.9979 2.00000 18 -24.9960 2.00000 19 -24.7893 2.00000 20 -24.7863 2.00000 21 -24.7559 2.00000 22 -24.7541 2.00000 23 -24.5073 2.00000 24 -24.5056 2.00000 25 -24.2494 2.00000 26 -24.1171 2.00000 27 -23.7454 2.00000 28 -23.7151 2.00000 29 -23.6840 2.00000 30 -23.6678 2.00000 31 -23.4067 2.00000 32 -23.3539 2.00000 33 -23.3416 2.00000 34 -23.3129 2.00000 35 -23.3101 2.00000 36 -23.2587 2.00000 37 -23.1958 2.00000 38 -23.1799 2.00000 39 -23.1013 2.00000 40 -23.0953 2.00000 41 -23.0225 2.00000 42 -22.9641 2.00000 43 -22.9035 2.00000 44 -22.8858 2.00000 45 -22.8352 2.00000 46 -22.7623 2.00000 47 -22.7568 2.00000 48 -22.7413 2.00000 49 -22.7350 2.00000 50 -22.3894 2.00000 51 -21.5106 2.00000 52 -21.4994 2.00000 53 -21.4123 2.00000 54 -21.4111 2.00000 55 -21.3844 2.00000 56 -21.3596 2.00000 57 -21.3379 2.00000 58 -21.3231 2.00000 59 -21.2701 2.00000 60 -21.2580 2.00000 61 -21.2396 2.00000 62 -21.2268 2.00000 63 -18.0001 2.00000 64 -17.8868 2.00000 65 -17.8184 2.00000 66 -17.7716 2.00000 67 -17.7622 2.00000 68 -17.6800 2.00000 69 -17.6543 2.00000 70 -17.3164 2.00000 71 -17.2387 2.00000 72 -17.1445 2.00000 73 -17.1401 2.00000 74 -16.8243 2.00000 75 -16.7781 2.00000 76 -16.7559 2.00000 77 -16.7294 2.00000 78 -16.7148 2.00000 79 -16.7076 2.00000 80 -16.6415 2.00000 81 -16.6404 2.00000 82 -16.5579 2.00000 83 -16.1613 2.00000 84 -16.1519 2.00000 85 -16.0691 2.00000 86 -16.0652 2.00000 87 -16.0363 2.00000 88 -16.0169 2.00000 89 -15.8838 2.00000 90 -15.8677 2.00000 91 -15.8458 2.00000 92 -15.8359 2.00000 93 -15.8276 2.00000 94 -15.8216 2.00000 95 -13.4277 2.00000 96 -13.2694 2.00000 97 -13.1886 2.00000 98 -13.1221 2.00000 99 -13.0565 2.00000 100 -12.9038 2.00000 101 -12.6421 2.00000 102 -12.5496 2.00000 103 -12.4032 2.00000 104 -12.3559 2.00000 105 -12.2393 2.00000 106 -12.2235 2.00000 107 -12.1952 2.00000 108 -12.0357 2.00000 109 -11.8743 2.00000 110 -11.8628 2.00000 111 -11.7581 2.00000 112 -11.6623 2.00000 113 -11.6297 2.00000 114 -11.5307 2.00000 115 -11.5260 2.00000 116 -11.3345 2.00000 117 -11.3250 2.00000 118 -11.1930 2.00000 119 -11.1027 2.00000 120 -11.0646 2.00000 121 -10.9365 2.00000 122 -10.9062 2.00000 123 -10.9021 2.00000 124 -10.8509 2.00000 125 -10.7959 2.00000 126 -10.7930 2.00000 127 -10.7403 2.00000 128 -10.6581 2.00000 129 -10.5795 2.00000 130 -10.5707 2.00000 131 -10.4416 2.00000 132 -10.4118 2.00000 133 -10.3745 2.00000 134 -10.1710 2.00000 135 -10.1583 2.00000 136 -10.0931 2.00000 137 -10.0875 2.00000 138 -10.0505 2.00000 139 -9.9692 2.00000 140 -9.9193 2.00000 141 -9.7139 2.00000 142 -9.6805 2.00000 143 -9.5603 2.00000 144 -9.4246 2.00000 145 -9.4096 2.00000 146 -9.3544 2.00000 147 -9.3232 2.00000 148 -9.2766 2.00000 149 -9.1385 2.00000 150 -9.0392 2.00000 151 -8.9825 2.00000 152 -8.9488 2.00000 153 -8.8885 2.00000 154 -8.6836 2.00000 155 -8.4509 2.00000 156 -8.4102 2.00000 157 -8.3733 2.00000 158 -8.3004 2.00000 159 -8.2128 2.00000 160 -8.1633 2.00000 161 -7.9923 2.00000 162 -7.9887 2.00000 163 -7.9629 2.00000 164 -7.9577 2.00000 165 -7.9187 2.00000 166 -7.8393 2.00000 167 -7.7689 2.00000 168 -7.7627 2.00000 169 -7.7321 2.00000 170 -7.6472 2.00000 171 -7.6405 2.00000 172 -7.5701 2.00000 173 -7.4960 2.00000 174 -7.4861 2.00000 175 -7.4732 2.00000 176 -7.4092 2.00000 177 -7.3903 2.00000 178 -7.2836 2.00000 179 -7.2340 2.00000 180 -7.2144 2.00000 181 -7.1735 2.00000 182 -7.1558 2.00000 183 -7.1199 2.00000 184 -7.0828 2.00000 185 -7.0574 2.00000 186 -7.0469 2.00000 187 -7.0263 2.00000 188 -6.9401 2.00000 189 -6.9373 2.00000 190 -6.8870 2.00000 191 -6.8856 2.00000 192 -6.8202 2.00000 193 -6.8186 2.00000 194 -6.7188 2.00000 195 -6.7162 2.00000 196 -6.6912 2.00000 197 -6.6639 2.00000 198 -6.5318 2.00000 199 -6.4463 2.00000 200 -6.4106 2.00000 201 -6.3549 2.00000 202 -6.3098 2.00000 203 -6.2759 2.00000 204 -6.2203 2.00000 205 -6.1895 2.00000 206 -6.1465 2.00000 207 -6.1082 2.00000 208 -6.0823 2.00000 209 -6.0493 2.00000 210 -6.0489 2.00000 211 -6.0284 2.00000 212 -6.0233 2.00000 213 -6.0168 2.00000 214 -6.0005 2.00000 215 -5.9898 2.00000 216 -5.9892 2.00000 217 -5.9733 2.00000 218 -5.9551 2.00000 219 -5.9209 2.00000 220 -5.9100 2.00000 221 -5.8664 2.00000 222 -5.8654 2.00000 223 -5.8478 2.00000 224 -5.8063 2.00000 225 -5.7900 2.00000 226 -5.7768 2.00000 227 -5.7612 2.00000 228 -5.7485 2.00000 229 -5.7080 2.00000 230 -5.6888 2.00000 231 -5.6797 2.00000 232 -5.6257 2.00000 233 -5.6138 2.00000 234 -5.5041 2.00000 235 -5.4917 2.00000 236 -5.4611 2.00000 237 -5.4030 2.00000 238 -5.3419 2.00000 239 -5.2811 2.00000 240 -5.2744 2.00000 241 -5.1998 2.00000 242 -5.1943 2.00000 243 -5.1715 2.00000 244 -5.1566 2.00000 245 -5.1535 2.00000 246 -5.1179 2.00000 247 -5.1170 2.00000 248 -5.0998 2.00000 249 -5.0817 2.00000 250 -5.0512 2.00000 251 -5.0487 2.00000 252 -5.0184 2.00000 253 -5.0164 2.00000 254 -4.9629 2.00000 255 -4.9254 2.00000 256 -4.9161 2.00000 257 -4.8836 2.00000 258 -4.8769 2.00000 259 -4.8207 2.00000 260 -4.7994 2.00000 261 -4.7769 2.00000 262 -4.7483 2.00000 263 -4.7326 2.00000 264 -4.7075 2.00000 265 -4.6891 2.00000 266 -4.5746 2.00000 267 -4.4583 2.00000 268 -4.3219 2.00000 269 -3.8673 2.00000 270 -3.7031 2.00000 271 -3.6447 2.00000 272 -3.5059 2.00000 273 -3.1620 2.00000 274 -3.1019 2.00000 275 -3.1012 2.00000 276 -3.0766 2.00000 277 -3.0090 2.00000 278 -2.9357 2.00000 279 -2.9353 2.00000 280 -2.9114 2.00000 281 -0.0681 0.00000 282 -0.0370 0.00000 283 0.5481 0.00000 284 0.7208 0.00000 285 0.7529 0.00000 286 0.9038 0.00000 287 0.9277 0.00000 288 1.2278 0.00000 289 1.6148 0.00000 290 1.7090 0.00000 291 1.7292 0.00000 292 1.7775 0.00000 293 1.8702 0.00000 294 1.8965 0.00000 295 1.9841 0.00000 296 2.0844 0.00000 297 2.1230 0.00000 298 2.1488 0.00000 299 2.2302 0.00000 300 2.3552 0.00000 301 2.3758 0.00000 302 2.4279 0.00000 303 2.5151 0.00000 304 2.5622 0.00000 305 2.5904 0.00000 306 2.6399 0.00000 307 2.6925 0.00000 308 2.6996 0.00000 309 2.7778 0.00000 310 2.8037 0.00000 311 2.8343 0.00000 312 2.8964 0.00000 313 2.9226 0.00000 314 3.0066 0.00000 315 3.0324 0.00000 316 3.0950 0.00000 317 3.1685 0.00000 318 3.1770 0.00000 319 3.2191 0.00000 320 3.2358 0.00000 321 3.2385 0.00000 322 3.2610 0.00000 323 3.2830 0.00000 324 3.3634 0.00000 325 3.3937 0.00000 326 3.4289 0.00000 327 3.4571 0.00000 328 3.4806 0.00000 329 3.5346 0.00000 330 3.5917 0.00000 331 3.6058 0.00000 332 3.6499 0.00000 333 3.6646 0.00000 334 3.7311 0.00000 335 3.7550 0.00000 336 3.7575 0.00000 337 3.7796 0.00000 338 3.8031 0.00000 339 3.8054 0.00000 340 3.8165 0.00000 341 3.8715 0.00000 342 3.9025 0.00000 343 3.9095 0.00000 344 3.9361 0.00000 345 3.9704 0.00000 346 4.0440 0.00000 347 4.0479 0.00000 348 4.0797 0.00000 349 4.1121 0.00000 350 4.1186 0.00000 351 4.1671 0.00000 352 4.1711 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.522 -1.095 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.095 -1.336 0.000 0.003 -0.001 0.000 0.003 -0.001 0.000 0.000 -18.262 0.000 -0.000 -17.962 0.000 -0.000 0.001 0.003 0.000 -18.267 0.007 0.000 -17.968 0.007 -0.001 -0.001 -0.000 0.007 -18.259 -0.000 0.007 -17.960 0.000 0.000 -17.962 0.000 -0.000 -17.661 0.000 -0.000 0.001 0.003 0.000 -17.968 0.007 0.000 -17.666 0.007 -0.001 -0.001 -0.000 0.007 -17.960 -0.000 0.007 -17.658 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 0.000 0.000 0.002 0.000 -0.000 0.002 0.000 -0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.006 0.001 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.021 0.000 -0.048 0.021 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.195 0.000 -0.224 0.087 0.000 0.190 -0.074 0.000 0.000 -0.009 0.008 0.001 0.000 0.000 3.147 0.000 0.000 -1.135 0.000 0.000 0.056 -0.040 0.000 0.000 0.000 0.047 -0.224 0.000 2.596 0.368 0.000 -0.651 -0.296 0.000 0.000 -0.037 0.005 0.008 -0.021 0.087 0.000 0.368 3.170 0.000 -0.296 -1.137 0.000 0.000 -0.015 -0.026 -0.026 0.000 0.000 -1.135 0.000 0.000 1.133 0.000 0.000 -0.049 0.032 0.000 0.000 0.000 -0.048 0.190 0.000 -0.651 -0.296 0.000 0.714 0.226 0.000 0.000 0.029 -0.003 -0.007 0.021 -0.074 0.000 -0.296 -1.137 0.000 0.226 1.115 0.000 0.000 0.012 0.020 0.025 0.000 0.000 0.056 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.040 0.000 0.000 0.032 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.009 0.000 -0.037 -0.015 0.000 0.029 0.012 0.000 0.000 0.005 -0.001 -0.001 -0.004 0.008 0.000 0.005 -0.026 0.000 -0.003 0.020 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.008 -0.026 0.000 -0.007 0.025 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130487 Edisp (eV): -9.52837 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127402.52267126719.48366************ -0.00000 0.00000 710.42808 Hartree136410.48347136411.64037************ 0.00000 -0.00000 440.25877 E(xc) -2505.57687 -2509.40758 -2506.56988 0.00000 0.00000 2.13952 Local ************************254696.52059 0.00000 -0.00000 -1100.86556 n-local -683.11071 -691.89621 -680.65196 0.00000 0.00000 -2.81146 augment 154.46631 170.03942 155.95786 -0.00000 -0.00000 -2.63869 Kinetic 10155.91361 10374.31228 10178.28202 -0.00000 -0.00000 -46.86167 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.70939 -11.19900 -8.36126 -0.00000 -0.00000 0.41199 ------------------------------------------------------------------------------------- Total -5.54884 -5.88671 -3.72342 0.00000 0.00000 0.06098 in kB -2.30671 -2.44716 -1.54786 0.00000 0.00000 0.02535 external pressure = -2.10 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.602E+02 0.739E-11 0.134E+04 0.596E+02 -.799E-14 -.133E+04 0.575E+00 0.000E+00 -.136E+01 -.621E-03 -.125E-11 0.344E-02 -.511E+02 0.147E-11 0.874E+03 0.506E+02 -.165E-12 -.871E+03 0.537E+00 0.000E+00 -.318E+01 0.169E-02 -.781E-12 -.864E-03 0.866E+02 -.658E+02 0.667E+03 -.867E+02 0.654E+02 -.664E+03 0.109E+00 0.424E+00 -.240E+01 0.495E-03 -.227E-02 -.206E-02 0.866E+02 0.658E+02 0.667E+03 -.867E+02 -.654E+02 -.664E+03 0.109E+00 -.424E+00 -.240E+01 0.495E-03 0.227E-02 -.206E-02 -.827E+02 -.204E-11 0.774E+03 0.823E+02 -.123E-12 -.774E+03 0.334E+00 0.000E+00 -.610E+00 -.443E-03 0.139E-12 -.341E-02 -.605E+02 -.303E-11 0.135E+04 0.591E+02 0.213E-13 -.134E+04 0.129E+01 0.000E+00 -.255E+01 0.259E-02 0.119E-11 0.204E-02 -.599E+01 -.440E+02 0.135E+04 0.713E+01 0.444E+02 -.135E+04 -.105E+01 -.441E+00 -.307E+01 0.367E-02 -.100E-02 0.118E-02 -.599E+01 0.440E+02 0.135E+04 0.713E+01 -.444E+02 -.135E+04 -.105E+01 0.441E+00 -.307E+01 0.367E-02 0.100E-02 0.118E-02 -.461E+01 0.211E+02 0.230E+03 0.432E+01 -.204E+02 -.229E+03 0.291E+00 -.622E+00 -.106E+01 -.773E-03 0.552E-03 0.414E-03 -.461E+01 -.211E+02 0.230E+03 0.432E+01 0.204E+02 -.229E+03 0.291E+00 0.622E+00 -.106E+01 -.773E-03 -.552E-03 0.414E-03 -.140E+02 0.619E+01 -.130E+03 0.140E+02 -.558E+01 0.132E+03 0.700E-01 -.605E+00 -.189E+01 0.115E-03 -.128E-03 0.330E-03 -.140E+02 -.619E+01 -.130E+03 0.140E+02 0.558E+01 0.132E+03 0.700E-01 0.605E+00 -.189E+01 0.115E-03 0.128E-03 0.330E-03 0.112E+02 -.144E-12 -.151E+03 -.116E+02 0.319E-13 0.153E+03 0.320E+00 0.000E+00 -.151E+01 -.350E-03 -.489E-13 -.295E-03 0.540E+01 -.761E-13 -.136E+03 -.504E+01 -.153E-13 0.137E+03 -.366E+00 0.000E+00 -.119E+01 0.801E-03 -.273E-12 -.221E-03 -.669E+00 0.199E+02 -.151E+03 0.408E+00 -.198E+02 0.153E+03 0.246E+00 -.149E+00 -.187E+01 -.972E-04 -.594E-03 -.526E-03 -.669E+00 -.199E+02 -.151E+03 0.408E+00 0.198E+02 0.153E+03 0.246E+00 0.149E+00 -.187E+01 -.972E-04 0.594E-03 -.526E-03 0.572E+01 0.275E+02 0.781E+02 -.594E+01 -.295E+02 -.741E+02 0.255E+00 0.201E+01 -.411E+01 -.352E-02 -.164E-02 -.127E-02 0.572E+01 -.275E+02 0.781E+02 -.594E+01 0.295E+02 -.741E+02 0.255E+00 -.201E+01 -.411E+01 -.352E-02 0.164E-02 -.127E-02 -.294E+01 0.131E+02 0.109E+03 0.426E+01 -.138E+02 -.109E+03 -.130E+01 0.668E+00 -.547E+00 0.220E-02 0.216E-02 -.184E-02 -.294E+01 -.131E+02 0.109E+03 0.426E+01 0.138E+02 -.109E+03 -.130E+01 -.668E+00 -.547E+00 0.220E-02 -.216E-02 -.184E-02 0.220E+02 0.433E+02 -.859E+03 -.205E+02 -.438E+02 0.866E+03 -.161E+01 0.502E+00 -.687E+01 -.508E-04 -.220E-02 -.990E-03 0.220E+02 -.433E+02 -.859E+03 -.205E+02 0.438E+02 0.866E+03 -.161E+01 -.502E+00 -.687E+01 -.508E-04 0.220E-02 -.990E-03 -.846E+01 0.161E+02 -.845E+03 0.926E+01 -.148E+02 0.853E+03 -.822E+00 -.131E+01 -.777E+01 0.153E-02 0.212E-02 -.256E-02 -.846E+01 -.161E+02 -.845E+03 0.926E+01 0.148E+02 0.853E+03 -.822E+00 0.131E+01 -.777E+01 0.153E-02 -.212E-02 -.256E-02 0.113E+02 -.198E-11 0.866E+03 -.112E+02 -.961E-13 -.866E+03 -.163E+00 0.000E+00 0.125E+00 0.842E-03 -.206E-12 -.162E-02 -.631E+02 -.240E-11 0.288E+03 0.632E+02 -.812E-13 -.287E+03 -.120E+00 0.000E+00 -.774E+00 -.516E-02 -.311E-11 0.286E-02 -.489E+02 -.546E+02 0.622E+03 0.493E+02 0.549E+02 -.621E+03 -.335E+00 -.229E+00 -.691E+00 0.455E-02 0.146E-02 -.917E-03 -.489E+02 0.546E+02 0.622E+03 0.493E+02 -.549E+02 -.621E+03 -.335E+00 0.229E+00 -.691E+00 0.455E-02 -.146E-02 -.917E-03 0.128E+02 0.258E-11 0.100E+04 -.122E+02 -.445E-14 -.100E+04 -.615E+00 0.000E+00 0.563E+00 -.229E-02 0.121E-11 0.657E-03 0.282E+02 0.423E-12 0.110E+04 -.287E+02 0.284E-13 -.110E+04 0.563E+00 0.000E+00 0.626E+00 0.337E-02 0.134E-11 0.570E-02 0.485E+02 -.325E+02 0.110E+04 -.491E+02 0.329E+02 -.110E+04 0.533E+00 -.408E+00 0.103E+01 -.182E-02 -.458E-02 0.484E-02 0.485E+02 0.325E+02 0.110E+04 -.491E+02 -.329E+02 -.110E+04 0.533E+00 0.408E+00 0.103E+01 -.182E-02 0.458E-02 0.484E-02 -.146E+03 -.133E+03 -.143E+03 0.172E+03 0.161E+03 0.161E+03 -.264E+02 -.280E+02 -.184E+02 0.541E-03 0.106E-01 0.100E-03 -.146E+03 0.133E+03 -.143E+03 0.172E+03 -.161E+03 0.161E+03 -.264E+02 0.280E+02 -.184E+02 0.541E-03 -.106E-01 0.100E-03 -.129E+03 0.245E+03 -.301E+02 0.156E+03 -.280E+03 0.359E+02 -.273E+02 0.357E+02 -.579E+01 -.737E-02 -.253E-03 0.253E-03 -.129E+03 -.245E+03 -.301E+02 0.156E+03 0.280E+03 0.359E+02 -.273E+02 -.357E+02 -.579E+01 -.737E-02 0.253E-03 0.253E-03 0.234E+03 0.658E+02 -.131E+03 -.276E+03 -.727E+02 0.147E+03 0.425E+02 0.683E+01 -.160E+02 -.316E-02 -.154E-02 -.299E-02 0.234E+03 -.658E+02 -.131E+03 -.276E+03 0.727E+02 0.147E+03 0.425E+02 -.683E+01 -.160E+02 -.316E-02 0.154E-02 -.299E-02 -.878E+02 -.200E+03 -.844E+02 0.102E+03 0.238E+03 0.958E+02 -.138E+02 -.382E+02 -.115E+02 -.397E-02 -.304E-02 0.181E-03 -.878E+02 0.200E+03 -.844E+02 0.102E+03 -.238E+03 0.958E+02 -.138E+02 0.382E+02 -.115E+02 -.397E-02 0.304E-02 0.181E-03 -.536E+02 0.216E+03 -.567E+02 0.603E+02 -.256E+03 0.677E+02 -.668E+01 0.403E+02 -.111E+02 0.667E-02 -.920E-03 0.459E-02 -.536E+02 -.216E+03 -.567E+02 0.603E+02 0.256E+03 0.677E+02 -.668E+01 -.403E+02 -.111E+02 0.667E-02 0.920E-03 0.459E-02 0.199E+03 -.397E+02 0.110E+02 -.236E+03 0.524E+02 -.390E+01 0.372E+02 -.127E+02 -.716E+01 0.397E-02 -.431E-02 -.487E-02 0.199E+03 0.397E+02 0.110E+02 -.236E+03 -.524E+02 -.390E+01 0.372E+02 0.127E+02 -.716E+01 0.397E-02 0.431E-02 -.487E-02 0.167E+02 -.184E+02 0.611E+03 -.221E+02 0.288E+02 -.643E+03 0.530E+01 -.104E+02 0.329E+02 -.237E-02 -.149E-02 -.808E-02 0.167E+02 0.184E+02 0.611E+03 -.221E+02 -.288E+02 -.643E+03 0.530E+01 0.104E+02 0.329E+02 -.237E-02 0.149E-02 -.808E-02 -.692E+02 0.172E+02 0.654E+03 0.772E+02 -.160E+02 -.695E+03 -.800E+01 -.118E+01 0.413E+02 0.103E-02 0.116E-02 -.122E-01 -.692E+02 -.172E+02 0.654E+03 0.772E+02 0.160E+02 -.695E+03 -.800E+01 0.118E+01 0.413E+02 0.103E-02 -.116E-02 -.122E-01 0.128E+03 -.382E-12 -.170E+03 -.916E+02 -.124E-12 0.185E+03 -.365E+02 0.000E+00 -.153E+02 0.372E-02 -.938E-12 -.275E-02 -.373E+02 0.430E+02 0.630E+03 0.598E+02 -.258E+02 -.636E+03 -.225E+02 -.172E+02 0.596E+01 -.194E-01 0.607E-02 0.993E-02 -.373E+02 -.430E+02 0.630E+03 0.598E+02 0.258E+02 -.636E+03 -.225E+02 0.172E+02 0.596E+01 -.194E-01 -.607E-02 0.993E-02 -.188E+03 -.112E+03 -.224E+03 0.211E+03 0.110E+03 0.260E+03 -.226E+02 0.237E+01 -.365E+02 -.183E-02 -.319E-02 0.182E-03 -.188E+03 0.112E+03 -.224E+03 0.211E+03 -.110E+03 0.260E+03 -.226E+02 -.237E+01 -.365E+02 -.183E-02 0.319E-02 0.182E-03 -.174E+02 0.157E+03 -.307E+03 -.117E+02 -.150E+03 0.332E+03 0.291E+02 -.725E+01 -.249E+02 -.142E-01 -.220E-03 -.390E-02 -.174E+02 -.157E+03 -.307E+03 -.117E+02 0.150E+03 0.332E+03 0.291E+02 0.725E+01 -.249E+02 -.142E-01 0.220E-03 -.390E-02 0.488E+02 0.676E+02 0.539E+03 -.589E+02 -.429E+02 -.555E+03 0.102E+02 -.248E+02 0.159E+02 0.279E-02 -.452E-02 0.267E-02 0.488E+02 -.676E+02 0.539E+03 -.589E+02 0.429E+02 -.555E+03 0.102E+02 0.248E+02 0.159E+02 0.279E-02 0.452E-02 0.267E-02 0.721E+02 -.250E+03 -.644E+03 -.821E+02 0.284E+03 0.632E+03 0.100E+02 -.343E+02 0.120E+02 0.477E-03 0.131E-02 -.505E-02 0.721E+02 0.250E+03 -.644E+03 -.821E+02 -.284E+03 0.632E+03 0.100E+02 0.343E+02 0.120E+02 0.477E-03 -.131E-02 -.505E-02 0.133E+03 0.288E+03 -.750E+03 -.149E+03 -.321E+03 0.744E+03 0.161E+02 0.336E+02 0.606E+01 0.305E-02 0.149E-02 -.376E-02 0.133E+03 -.288E+03 -.750E+03 -.149E+03 0.321E+03 0.744E+03 0.161E+02 -.336E+02 0.606E+01 0.305E-02 -.149E-02 -.376E-02 -.263E+03 0.219E+02 -.655E+03 0.299E+03 -.170E+02 0.641E+03 -.361E+02 -.498E+01 0.134E+02 -.566E-02 0.244E-03 -.387E-03 -.263E+03 -.219E+02 -.655E+03 0.299E+03 0.170E+02 0.641E+03 -.361E+02 0.498E+01 0.134E+02 -.566E-02 -.244E-03 -.387E-03 0.187E+03 -.196E+03 -.720E+03 -.208E+03 0.224E+03 0.711E+03 0.210E+02 -.278E+02 0.847E+01 0.267E-02 -.751E-02 0.768E-03 0.187E+03 0.196E+03 -.720E+03 -.208E+03 -.224E+03 0.711E+03 0.210E+02 0.278E+02 0.847E+01 0.267E-02 0.751E-02 0.768E-03 0.130E+03 0.221E+03 -.658E+03 -.147E+03 -.247E+03 0.647E+03 0.168E+02 0.265E+02 0.111E+02 0.402E-03 0.474E-02 0.209E-02 0.130E+03 -.221E+03 -.658E+03 -.147E+03 0.247E+03 0.647E+03 0.168E+02 -.265E+02 0.111E+02 0.402E-03 -.474E-02 0.209E-02 -.280E+03 0.569E+02 -.750E+03 0.320E+03 -.643E+02 0.746E+03 -.402E+02 0.745E+01 0.479E+01 0.709E-02 0.343E-03 -.505E-02 -.280E+03 -.569E+02 -.750E+03 0.320E+03 0.643E+02 0.746E+03 -.402E+02 -.745E+01 0.479E+01 0.709E-02 -.343E-03 -.505E-02 0.143E+01 0.487E+02 -.125E+04 0.298E+01 -.475E+02 0.131E+04 -.443E+01 -.129E+01 -.531E+02 0.165E-02 -.467E-02 0.549E-03 0.143E+01 -.487E+02 -.125E+04 0.298E+01 0.475E+02 0.131E+04 -.443E+01 0.129E+01 -.531E+02 0.165E-02 0.467E-02 0.549E-03 0.350E+02 0.195E+02 -.125E+04 -.427E+02 -.202E+02 0.130E+04 0.773E+01 0.657E+00 -.536E+02 0.144E-02 0.738E-02 -.897E-02 0.350E+02 -.195E+02 -.125E+04 -.427E+02 0.202E+02 0.130E+04 0.773E+01 -.657E+00 -.536E+02 0.144E-02 -.738E-02 -.897E-02 -.126E+03 0.978E-12 -.586E+03 0.950E+02 0.881E-13 0.568E+03 0.314E+02 0.000E+00 0.180E+02 -.643E-03 -.334E-13 0.134E-01 0.138E+03 -.467E-12 -.260E+03 -.103E+03 0.535E-12 0.268E+03 -.356E+02 0.000E+00 -.837E+01 -.275E-02 0.420E-12 -.319E-02 -.147E+03 -.132E-11 -.570E+03 0.117E+03 -.138E-12 0.558E+03 0.304E+02 0.000E+00 0.112E+02 0.411E-02 0.382E-12 0.254E-02 -.129E+01 -.645E+02 0.901E+03 -.687E+01 0.969E+02 -.907E+03 0.817E+01 -.324E+02 0.574E+01 0.613E-02 -.137E-02 0.292E-02 -.129E+01 0.645E+02 0.901E+03 -.687E+01 -.969E+02 -.907E+03 0.817E+01 0.324E+02 0.574E+01 0.613E-02 0.137E-02 0.292E-02 0.123E+03 -.129E+03 -.567E+03 -.121E+03 0.128E+03 0.529E+03 -.112E+01 0.112E+01 0.383E+02 0.288E-03 0.555E-02 -.188E-02 0.123E+03 0.129E+03 -.567E+03 -.121E+03 -.128E+03 0.529E+03 -.112E+01 -.112E+01 0.383E+02 0.288E-03 -.555E-02 -.188E-02 0.101E+03 0.165E+03 -.546E+03 -.109E+03 -.167E+03 0.510E+03 0.803E+01 0.117E+01 0.353E+02 -.307E-02 -.287E-02 -.233E-02 0.101E+03 -.165E+03 -.546E+03 -.109E+03 0.167E+03 0.510E+03 0.803E+01 -.117E+01 0.353E+02 -.307E-02 0.287E-02 -.233E-02 0.151E+02 0.618E+01 0.862E+03 0.569E+01 0.358E+01 -.838E+03 -.208E+02 -.975E+01 -.241E+02 -.132E-02 -.119E-02 0.885E-03 0.151E+02 -.618E+01 0.862E+03 0.569E+01 -.358E+01 -.838E+03 -.208E+02 0.975E+01 -.241E+02 -.132E-02 0.119E-02 0.885E-03 0.614E+02 -.482E-12 0.274E+03 -.384E+02 -.617E-13 -.242E+03 -.230E+02 0.000E+00 -.320E+02 0.758E-02 -.388E-12 -.782E-02 -.135E+03 0.117E-11 -.948E+03 0.140E+03 -.715E-13 0.909E+03 -.516E+01 0.000E+00 0.396E+02 0.292E-01 0.536E-12 0.115E-01 0.418E+02 0.232E-12 0.872E+02 -.437E+02 -.241E-13 -.955E+02 0.188E+01 0.000E+00 0.829E+01 0.226E-03 -.193E-12 -.224E-03 0.894E+02 -.209E-12 -.929E+02 -.965E+02 -.100E-13 0.976E+02 0.707E+01 0.000E+00 -.468E+01 -.297E-03 -.270E-12 -.197E-03 0.538E+02 0.943E+01 0.149E+03 -.596E+02 -.958E+01 -.153E+03 0.581E+01 0.133E+00 0.373E+01 -.917E-03 0.595E-03 0.103E-02 0.538E+02 -.943E+01 0.149E+03 -.596E+02 0.958E+01 -.153E+03 0.581E+01 -.133E+00 0.373E+01 -.917E-03 -.595E-03 0.103E-02 -.956E+00 0.527E+02 0.310E+02 0.758E+00 -.580E+02 -.258E+02 0.180E+00 0.522E+01 -.519E+01 -.124E-02 0.377E-03 0.845E-03 -.956E+00 -.527E+02 0.310E+02 0.758E+00 0.580E+02 -.258E+02 0.180E+00 -.522E+01 -.519E+01 -.124E-02 -.377E-03 0.845E-03 -.418E+02 -.676E+01 0.732E+02 0.446E+02 0.511E+01 -.808E+02 -.271E+01 0.169E+01 0.758E+01 0.379E-03 -.116E-03 -.549E-03 -.418E+02 0.676E+01 0.732E+02 0.446E+02 -.511E+01 -.808E+02 -.271E+01 -.169E+01 0.758E+01 0.379E-03 0.116E-03 -.549E-03 0.203E+02 -.445E+02 -.190E+02 -.274E+02 0.478E+02 0.185E+02 0.706E+01 -.338E+01 0.487E+00 -.673E-05 -.283E-03 -.394E-04 0.203E+02 0.445E+02 -.190E+02 -.274E+02 -.478E+02 0.185E+02 0.706E+01 0.338E+01 0.487E+00 -.673E-05 0.283E-03 -.394E-04 -.628E+02 0.266E+02 -.690E+02 0.705E+02 -.255E+02 0.710E+02 -.772E+01 -.108E+01 -.199E+01 -.503E-03 -.769E-04 -.235E-03 -.628E+02 -.266E+02 -.690E+02 0.705E+02 0.255E+02 0.710E+02 -.772E+01 0.108E+01 -.199E+01 -.503E-03 0.769E-04 -.235E-03 -.568E+01 0.510E+02 0.531E+02 0.514E+01 -.547E+02 -.605E+02 0.572E+00 0.376E+01 0.734E+01 -.111E-02 0.101E-03 -.509E-05 -.568E+01 -.510E+02 0.531E+02 0.514E+01 0.547E+02 -.605E+02 0.572E+00 -.376E+01 0.734E+01 -.111E-02 -.101E-03 -.509E-05 0.852E+01 0.886E+02 0.975E+02 -.858E+01 -.965E+02 -.988E+02 0.738E-01 0.787E+01 0.133E+01 0.241E-03 -.377E-04 0.218E-03 0.852E+01 -.886E+02 0.975E+02 -.858E+01 0.965E+02 -.988E+02 0.738E-01 -.787E+01 0.133E+01 0.241E-03 0.377E-04 0.218E-03 -.152E+02 0.265E+01 0.139E+02 0.187E+02 -.144E+01 -.787E+01 -.349E+01 -.123E+01 -.598E+01 0.197E-03 -.425E-03 -.344E-03 -.152E+02 -.265E+01 0.139E+02 0.187E+02 0.144E+01 -.787E+01 -.349E+01 0.123E+01 -.598E+01 0.197E-03 0.425E-03 -.344E-03 -.360E+02 0.697E-12 -.218E+03 0.369E+02 0.231E-13 0.226E+03 -.878E+00 0.000E+00 -.848E+01 -.470E-04 0.558E-13 -.111E-03 -.931E+02 -.550E-12 -.536E+02 0.101E+03 0.160E-13 0.500E+02 -.773E+01 0.000E+00 0.363E+01 0.377E-03 -.142E-12 0.547E-03 0.440E+02 -.407E-13 0.528E+02 -.468E+02 0.941E-14 -.604E+02 0.277E+01 0.000E+00 0.761E+01 -.808E-04 -.312E-13 -.501E-03 -.391E+02 -.903E-13 -.180E+03 0.399E+02 -.236E-14 0.187E+03 -.820E+00 0.000E+00 -.698E+01 0.858E-03 0.523E-13 -.863E-04 0.932E+02 0.446E-12 -.116E+03 -.999E+02 0.264E-12 0.121E+03 0.665E+01 0.000E+00 -.524E+01 -.253E-03 -.435E-13 -.308E-03 -.106E+03 -.209E-12 -.557E+02 0.114E+03 -.627E-13 0.522E+02 -.773E+01 0.000E+00 0.353E+01 0.164E-03 0.200E-13 0.268E-03 -.505E+02 0.220E+02 0.966E+02 0.556E+02 -.244E+02 -.928E+02 -.508E+01 0.235E+01 -.381E+01 0.235E-03 -.795E-04 -.103E-03 -.505E+02 -.220E+02 0.966E+02 0.556E+02 0.244E+02 -.928E+02 -.508E+01 -.235E+01 -.381E+01 0.235E-03 0.795E-04 -.103E-03 0.200E+02 0.491E+02 0.193E+03 -.221E+02 -.553E+02 -.197E+03 0.210E+01 0.611E+01 0.398E+01 0.363E-03 -.328E-03 0.281E-03 0.200E+02 -.491E+02 0.193E+03 -.221E+02 0.553E+02 -.197E+03 0.210E+01 -.611E+01 0.398E+01 0.363E-03 0.328E-03 0.281E-03 0.629E+02 -.193E+02 -.164E+03 -.696E+02 0.175E+02 0.168E+03 0.670E+01 0.188E+01 -.429E+01 0.574E-04 0.135E-03 -.127E-03 0.629E+02 0.193E+02 -.164E+03 -.696E+02 -.175E+02 0.168E+03 0.670E+01 -.188E+01 -.429E+01 0.574E-04 -.135E-03 -.127E-03 -.915E+01 -.467E+02 -.163E+03 0.148E+02 0.501E+02 0.167E+03 -.571E+01 -.343E+01 -.393E+01 -.284E-03 -.293E-04 -.347E-03 -.915E+01 0.467E+02 -.163E+03 0.148E+02 -.501E+02 0.167E+03 -.571E+01 0.343E+01 -.393E+01 -.284E-03 0.293E-04 -.347E-03 0.433E+02 0.151E+02 -.191E+03 -.477E+02 -.125E+02 0.198E+03 0.442E+01 -.267E+01 -.635E+01 -.469E-03 -.788E-04 -.180E-03 0.433E+02 -.151E+02 -.191E+03 -.477E+02 0.125E+02 0.198E+03 0.442E+01 0.267E+01 -.635E+01 -.469E-03 0.788E-04 -.180E-03 -.116E+02 0.499E+02 -.132E+03 0.172E+02 -.530E+02 0.135E+03 -.559E+01 0.317E+01 -.208E+01 -.321E-03 -.874E-04 -.129E-03 -.116E+02 -.499E+02 -.132E+03 0.172E+02 0.530E+02 0.135E+03 -.559E+01 -.317E+01 -.208E+01 -.321E-03 0.874E-04 -.129E-03 0.176E+02 0.696E+02 0.167E+03 -.189E+02 -.771E+02 -.169E+03 0.126E+01 0.756E+01 0.169E+01 -.260E-03 -.197E-04 0.285E-03 0.176E+02 -.696E+02 0.167E+03 -.189E+02 0.771E+02 -.169E+03 0.126E+01 -.756E+01 0.169E+01 -.260E-03 0.197E-04 0.285E-03 0.456E+02 -.368E+02 0.198E+03 -.500E+02 0.416E+02 -.202E+03 0.439E+01 -.488E+01 0.436E+01 -.299E-03 -.855E-04 0.391E-03 0.456E+02 0.368E+02 0.198E+03 -.500E+02 -.416E+02 -.202E+03 0.439E+01 0.488E+01 0.436E+01 -.299E-03 0.855E-04 0.391E-03 -.169E+02 0.273E-12 0.146E+03 0.197E+02 0.333E-15 -.153E+03 -.277E+01 0.000E+00 0.677E+01 0.667E-04 0.831E-13 0.205E-06 0.654E+02 0.132E-11 -.205E+03 -.731E+02 -.132E-13 0.209E+03 0.762E+01 0.000E+00 -.376E+01 0.136E-02 0.799E-13 0.141E-02 0.848E+02 0.120E-12 0.519E+02 -.931E+02 -.425E-13 -.525E+02 0.822E+01 0.000E+00 0.557E+00 0.201E-03 -.776E-13 -.877E-03 -.798E+02 0.281E-12 -.211E+03 0.860E+02 -.976E-14 0.217E+03 -.623E+01 0.000E+00 -.579E+01 0.109E-02 0.151E-12 -.695E-03 ----------------------------------------------------------------------------------------------- 0.663E+02 -.863E-11 0.128E+03 0.753E-12 -.438E-13 -.728E-11 -.664E+02 0.000E+00 -.128E+03 0.162E-02 0.596E-11 -.522E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.95603 8.02780 1.53182 -0.000808 0.000000 -0.003623 4.46013 8.02780 4.07046 -0.000091 0.000000 -0.002068 5.58681 13.20259 4.57207 -0.003140 0.003695 -0.001080 5.58681 2.85301 4.57207 -0.003140 -0.003695 -0.001080 0.01994 0.00000 4.20307 -0.001002 0.000000 -0.000934 3.40997 0.00000 1.34711 -0.003053 0.000000 -0.000115 2.87344 4.94921 2.17862 0.001175 0.000715 -0.000749 2.87344 11.10639 2.17862 0.001175 -0.000715 -0.000749 8.87563 12.17311 3.26140 -0.001697 0.016317 0.007050 8.87563 3.88249 3.26140 -0.001697 -0.016317 0.007050 1.40066 12.19768 7.98119 0.000056 0.000428 0.007390 1.40066 3.85792 7.98119 0.000056 -0.000428 0.007390 8.39139 0.00000 8.22923 0.006062 0.000000 0.002912 3.45809 8.02780 7.96830 0.007348 0.000000 0.000438 6.17291 11.78958 8.20993 -0.003304 0.001529 0.008236 6.17291 4.26602 8.20993 -0.003304 -0.001529 0.008236 8.53469 13.35022 6.15925 0.013749 0.008205 -0.020699 8.53469 2.70538 6.15925 0.013749 -0.008205 -0.020699 3.78926 10.75200 5.93775 0.007192 -0.003128 0.000371 3.78926 5.30360 5.93775 0.007192 0.003128 0.000371 8.52274 13.28472 9.90506 0.005315 -0.006220 -0.006388 8.52274 2.77088 9.90506 0.005315 0.006220 -0.006388 3.57147 10.76024 9.81410 0.005677 0.020210 -0.011437 3.57147 5.29536 9.81410 0.005677 -0.020210 -0.011437 1.38069 8.02780 2.76891 0.000263 0.000000 0.004662 7.55886 8.02780 4.89488 0.002475 0.000000 0.005133 2.76244 14.11837 3.69319 -0.000099 -0.000096 0.001456 2.76244 1.93723 3.69319 -0.000099 0.000096 0.001456 6.44717 0.00000 2.00773 -0.000597 0.000000 0.001564 0.40458 0.00000 1.02289 -0.000021 0.000000 -0.001664 5.69164 5.71434 1.17157 0.000108 -0.001015 0.002443 5.69164 10.34126 1.17157 0.000108 0.001015 0.002443 4.76817 11.64258 6.59807 0.001019 -0.007379 0.000088 4.76817 4.41302 6.59807 0.001019 0.007379 0.000088 9.50418 12.28226 6.44668 -0.015224 0.013358 0.001906 9.50418 3.77334 6.44668 -0.015224 -0.013358 0.001906 7.19559 13.04434 6.66436 0.003267 -0.007852 0.008381 7.19559 3.01126 6.66436 0.003267 0.007852 0.008381 9.02938 14.68106 6.61107 0.005805 -0.008511 0.010239 9.02938 1.37454 6.61107 0.005805 0.008511 0.010239 3.94432 9.35216 6.38994 -0.003405 0.008785 0.003329 3.94432 6.70344 6.38994 -0.003405 -0.008785 0.003329 2.38851 11.24268 6.19255 0.004422 -0.003116 -0.008624 2.38851 4.81292 6.19255 0.004422 0.003116 -0.008624 8.42274 13.47668 4.63169 0.002020 -0.018175 -0.010126 8.42274 2.57892 4.63169 0.002020 0.018175 -0.010126 4.03879 10.78405 4.45865 -0.006771 0.005714 0.003934 4.03879 5.27155 4.45865 -0.006771 -0.005714 0.003934 1.47406 8.02780 7.13065 -0.006988 0.000000 0.002649 7.81281 10.48227 3.18493 0.005539 0.000556 -0.001531 7.81281 5.57333 3.18493 0.005539 -0.000556 -0.001531 2.09021 14.03584 7.10987 -0.001727 -0.001696 -0.000878 2.09021 2.01976 7.10987 -0.001727 0.001696 -0.000878 7.33113 10.12270 7.51380 0.017639 -0.005281 -0.007939 7.33113 5.93290 7.51380 0.017639 0.005281 -0.007939 0.80820 10.99529 4.00961 -0.003070 -0.001384 -0.003516 0.80820 5.06031 4.00961 -0.003070 0.001384 -0.003516 2.98325 11.99369 9.15724 0.000726 -0.006878 0.001346 2.98325 4.06191 9.15724 0.000726 0.006878 0.001346 7.74929 12.06943 9.43826 -0.000625 -0.005635 -0.004027 7.74929 3.98617 9.43826 -0.000625 0.005635 -0.004027 0.24522 13.24571 9.21215 -0.001123 -0.001565 0.005747 0.24522 2.80989 9.21215 -0.001123 0.001565 0.005747 7.77315 14.50732 9.37817 -0.002686 0.008942 0.000962 7.77315 1.54828 9.37817 -0.002686 -0.008942 0.000962 2.85668 9.56803 9.14614 -0.002037 -0.002360 -0.000415 2.85668 6.48757 9.14614 -0.002037 0.002360 -0.000415 5.00854 10.70488 9.42542 -0.002346 -0.002580 0.002012 5.00854 5.35072 9.42542 -0.002346 0.002580 0.002012 8.64130 13.33057 11.33949 0.004073 0.006986 -0.002789 8.64130 2.72503 11.33949 0.004073 -0.006986 -0.002789 3.36348 10.74178 11.23516 0.001994 -0.009870 0.004615 3.36348 5.31382 11.23516 0.001994 0.009870 0.004615 5.35934 8.02780 8.67450 -0.000784 0.000000 -0.009184 6.51198 0.00000 7.33170 -0.001660 0.000000 0.000301 0.74151 0.00000 8.82220 0.001203 0.000000 0.004324 0.58420 2.95806 2.00636 -0.003521 -0.000297 -0.003794 0.58420 13.09754 2.00636 -0.003521 0.000297 -0.003794 5.28550 13.61946 8.71240 -0.000229 -0.001389 -0.003612 5.28550 2.43614 8.71240 -0.000229 0.001389 -0.003612 0.43154 10.39484 8.63692 -0.001135 0.003137 0.006337 0.43154 5.66076 8.63692 -0.001135 -0.003137 0.006337 7.28050 3.11958 2.07515 -0.006676 -0.003284 -0.003996 7.28050 12.93602 2.07515 -0.006676 0.003284 -0.003996 5.33029 0.00000 4.82342 -0.001718 0.000000 0.002121 0.90067 0.00000 11.40737 0.000379 0.000000 -0.009072 1.23667 8.02780 6.19133 -0.003924 0.000000 0.001453 0.64902 8.02780 7.64448 0.003262 0.000000 0.001051 6.96058 10.44591 2.64432 -0.005770 -0.000335 -0.008231 6.96058 5.60969 2.64432 -0.005770 0.000335 -0.008231 7.77231 9.76550 3.87957 0.005261 -0.003822 0.001938 7.77231 6.29010 3.87957 0.005261 0.003822 0.001938 2.38847 13.84397 6.19861 -0.002271 0.000842 0.002913 2.38847 2.21163 6.19861 -0.002271 -0.000842 0.002913 1.19976 14.45702 7.01265 0.004192 0.001707 -0.001257 1.19976 1.59858 7.01265 0.004192 -0.001707 -0.001257 8.28534 10.24422 7.73054 -0.005366 0.001553 -0.000320 8.28534 5.81138 7.73054 -0.005366 -0.001553 -0.000320 7.28645 9.68466 6.64325 0.005621 0.008519 0.009335 7.28645 6.37094 6.64325 0.005621 -0.008519 0.009335 0.80512 10.02230 3.85579 0.000676 0.000339 0.000027 0.80512 6.03330 3.85579 0.000676 -0.000339 0.000027 1.32061 11.15067 4.87011 0.002563 0.003274 0.007278 1.32061 4.90493 4.87011 0.002563 -0.003274 0.007278 5.48061 8.02780 9.63823 0.005649 0.000000 -0.009391 6.24289 8.02780 8.27657 -0.007555 0.000000 0.002223 6.16130 0.00000 6.41614 -0.002486 0.000000 0.000024 0.87546 0.00000 9.82229 -0.001495 0.000000 0.001881 5.73781 0.00000 7.91861 -0.001756 0.000000 0.000835 1.62445 0.00000 8.42483 -0.000139 0.000000 -0.002808 1.34256 2.59910 2.57586 0.001246 -0.000203 0.001069 1.34256 13.45650 2.57586 0.001246 0.000203 0.001069 0.31228 2.14636 1.49456 -0.003155 0.000508 -0.001443 0.31228 13.90924 1.49456 -0.003155 -0.000508 -0.001443 4.49819 13.40426 9.25749 0.000602 -0.003847 -0.000391 4.49819 2.65134 9.25749 0.000602 0.003847 -0.000391 6.00072 14.05634 9.24552 -0.003701 -0.004285 0.000542 6.00072 1.99926 9.24552 -0.003701 0.004285 0.000542 9.52105 10.70778 9.41404 0.005649 0.000460 -0.003605 9.52105 5.34782 9.41404 0.005649 -0.000460 -0.003605 1.27294 9.92866 8.97078 -0.002526 -0.001080 -0.000935 1.27294 6.12694 8.97078 -0.002526 0.001080 -0.000935 7.10624 2.17264 1.84553 0.000561 0.005912 0.005088 7.10624 13.88296 1.84553 0.000561 -0.005912 0.005088 6.72159 3.71424 1.51802 0.002381 -0.002515 0.004380 6.72159 12.34136 1.51802 0.002381 0.002515 0.004380 5.68338 0.00000 3.88824 -0.002355 0.000000 0.002789 0.04256 0.00000 11.86284 -0.024886 0.000000 0.004389 4.35659 0.00000 4.73584 -0.002593 0.000000 0.001296 1.59444 0.00000 12.08290 -0.016575 0.000000 -0.002444 ----------------------------------------------------------------------------------- total drift: -0.046825 -0.000000 0.004185 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4824277872 eV energy without entropy= -680.4824277872 energy(sigma->0) = -680.48242779 d Force = 0.2003831E-03[ 0.149E-03, 0.252E-03] d Energy = 0.2144170E-03-0.140E-04 d Force =-0.2279511E+00[-0.228E+00,-0.228E+00] d Ewald =-0.2279515E+00 0.358E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000214 1 .order -0.000200 -0.000252 -0.000149 (g-gl).g = 0.122E-02 g.g = 0.129E-02 gl.gl = 0.134E-02 g(Force) = 0.129E-02 g(Stress)= 0.000E+00 ortho =-0.101E-03 gamma = 0.90945 trial = 0.21083 opt step = 0.51674 (harmonic = 0.51674) maximal distance =0.00222996 next E = -680.482522 (d E = -0.00031) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.3248354E-03 (-0.8503851E-02) number of electron 559.9999996 magnetization augmentation part 34.9603617 magnetization free energy = -0.670953740816E+03 energy without entropy= -0.670953740816E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1582909E-03 (-0.1887362E-03) number of electron 559.9999996 magnetization augmentation part 34.9604399 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0878 1.0878 free energy = -0.670953899107E+03 energy without entropy= -0.670953899107E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1289009E-04 (-0.5142354E-05) number of electron 559.9999996 magnetization augmentation part 34.9604494 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5178 1.0496 1.9859 free energy = -0.670953886217E+03 energy without entropy= -0.670953886217E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1711880E-05 (-0.3044540E-05) number of electron 559.9999996 magnetization augmentation part 34.9604494 magnetization free energy = -0.670953884505E+03 energy without entropy= -0.670953884505E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0978 2 -39.8096 3 -39.5820 4 -39.5820 5 -39.9203 6 -40.5834 7 -40.4917 8 -40.4917 9 -44.2090 10 -44.2090 11 -42.4101 12 -42.4101 13 -42.3412 14 -42.3800 15 -42.3203 16 -42.3203 17 -99.0808 18 -99.0808 19 -98.7312 20 -98.7312 21 -97.1064 22 -97.1064 23 -97.2293 24 -97.2293 25 -98.1574 26 -98.3695 27 -98.1866 28 -98.1866 29 -98.0991 30 -97.5051 31 -98.1266 32 -98.1266 33 -78.2772 34 -78.2772 35 -78.5338 36 -78.5338 37 -78.5270 38 -78.5270 39 -78.6901 40 -78.6901 41 -78.2786 42 -78.2786 43 -78.4107 44 -78.4107 45 -78.9737 46 -78.9737 47 -78.2594 48 -78.2594 49 -79.4007 50 -80.2972 51 -80.2972 52 -78.9228 53 -78.9228 54 -79.0079 55 -79.0079 56 -79.9896 57 -79.9896 58 -77.0374 59 -77.0374 60 -76.8802 61 -76.8802 62 -76.8342 63 -76.8342 64 -76.9907 65 -76.9907 66 -77.2193 67 -77.2193 68 -76.9486 69 -76.9486 70 -76.1867 71 -76.1867 72 -76.2922 73 -76.2922 74 -78.5373 75 -78.6499 76 -77.9784 77 -80.2104 78 -80.2104 79 -78.1348 80 -78.1348 81 -78.5462 82 -78.5462 83 -80.3658 84 -80.3658 85 -79.5777 86 -77.9141 87 -43.4577 88 -43.2317 89 -43.3078 90 -43.3078 91 -43.5228 92 -43.5228 93 -42.7831 94 -42.7831 95 -42.4284 96 -42.4284 97 -42.3899 98 -42.3899 99 -42.8943 100 -42.8943 101 -43.6383 102 -43.6383 103 -42.6437 104 -42.6437 105 -42.3549 106 -42.4917 107 -42.3606 108 -40.8444 109 -42.5898 110 -42.2721 111 -43.2203 112 -43.2203 113 -43.4005 114 -43.4005 115 -41.7116 116 -41.7116 117 -41.4484 118 -41.4484 119 -42.1723 120 -42.1723 121 -41.3529 122 -41.3529 123 -43.6859 124 -43.6859 125 -43.7819 126 -43.7819 127 -42.9082 128 -41.7041 129 -43.4533 130 -41.9862 E-fermi : -2.6577 XC(G=0): -3.8765 alpha+bet : -3.0568 Fermi energy: -2.6577385073 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7982 2.00000 2 -33.2984 2.00000 3 -33.2140 2.00000 4 -33.2139 2.00000 5 -32.6361 2.00000 6 -32.5364 2.00000 7 -32.3248 2.00000 8 -32.3243 2.00000 9 -27.5111 2.00000 10 -27.5040 2.00000 11 -27.1021 2.00000 12 -27.0939 2.00000 13 -25.5859 2.00000 14 -25.5795 2.00000 15 -25.4500 2.00000 16 -25.4443 2.00000 17 -24.9963 2.00000 18 -24.9944 2.00000 19 -24.7873 2.00000 20 -24.7842 2.00000 21 -24.7552 2.00000 22 -24.7534 2.00000 23 -24.5056 2.00000 24 -24.5039 2.00000 25 -24.2518 2.00000 26 -24.1178 2.00000 27 -23.7454 2.00000 28 -23.7152 2.00000 29 -23.6836 2.00000 30 -23.6678 2.00000 31 -23.4060 2.00000 32 -23.3555 2.00000 33 -23.3443 2.00000 34 -23.3107 2.00000 35 -23.3097 2.00000 36 -23.2611 2.00000 37 -23.1972 2.00000 38 -23.1805 2.00000 39 -23.1039 2.00000 40 -23.0968 2.00000 41 -23.0244 2.00000 42 -22.9650 2.00000 43 -22.8992 2.00000 44 -22.8819 2.00000 45 -22.8325 2.00000 46 -22.7675 2.00000 47 -22.7619 2.00000 48 -22.7431 2.00000 49 -22.7361 2.00000 50 -22.3857 2.00000 51 -21.5190 2.00000 52 -21.5082 2.00000 53 -21.4205 2.00000 54 -21.4149 2.00000 55 -21.3776 2.00000 56 -21.3573 2.00000 57 -21.3279 2.00000 58 -21.3132 2.00000 59 -21.2685 2.00000 60 -21.2563 2.00000 61 -21.2379 2.00000 62 -21.2246 2.00000 63 -17.9986 2.00000 64 -17.8882 2.00000 65 -17.8197 2.00000 66 -17.7782 2.00000 67 -17.7625 2.00000 68 -17.6706 2.00000 69 -17.6490 2.00000 70 -17.3161 2.00000 71 -17.2382 2.00000 72 -17.1725 2.00000 73 -17.1445 2.00000 74 -16.8256 2.00000 75 -16.7796 2.00000 76 -16.7571 2.00000 77 -16.7313 2.00000 78 -16.7159 2.00000 79 -16.7072 2.00000 80 -16.6438 2.00000 81 -16.6422 2.00000 82 -16.5386 2.00000 83 -16.1627 2.00000 84 -16.1518 2.00000 85 -16.0699 2.00000 86 -16.0642 2.00000 87 -16.0369 2.00000 88 -16.0184 2.00000 89 -15.8867 2.00000 90 -15.8694 2.00000 91 -15.8480 2.00000 92 -15.8399 2.00000 93 -15.8290 2.00000 94 -15.8238 2.00000 95 -13.4770 2.00000 96 -13.3204 2.00000 97 -13.1952 2.00000 98 -13.1144 2.00000 99 -12.9957 2.00000 100 -12.8187 2.00000 101 -12.6427 2.00000 102 -12.5467 2.00000 103 -12.4058 2.00000 104 -12.3574 2.00000 105 -12.2347 2.00000 106 -12.2211 2.00000 107 -12.1941 2.00000 108 -12.0410 2.00000 109 -11.8415 2.00000 110 -11.8374 2.00000 111 -11.7417 2.00000 112 -11.6754 2.00000 113 -11.6668 2.00000 114 -11.6022 2.00000 115 -11.5417 2.00000 116 -11.3453 2.00000 117 -11.3190 2.00000 118 -11.1661 2.00000 119 -11.0920 2.00000 120 -11.0248 2.00000 121 -10.9660 2.00000 122 -10.9548 2.00000 123 -10.8933 2.00000 124 -10.8451 2.00000 125 -10.7633 2.00000 126 -10.7534 2.00000 127 -10.7019 2.00000 128 -10.6595 2.00000 129 -10.5914 2.00000 130 -10.5856 2.00000 131 -10.4980 2.00000 132 -10.4073 2.00000 133 -10.3852 2.00000 134 -10.2066 2.00000 135 -10.1637 2.00000 136 -10.0987 2.00000 137 -10.0832 2.00000 138 -10.0483 2.00000 139 -9.9570 2.00000 140 -9.9246 2.00000 141 -9.6951 2.00000 142 -9.6582 2.00000 143 -9.5506 2.00000 144 -9.4223 2.00000 145 -9.3743 2.00000 146 -9.3727 2.00000 147 -9.3504 2.00000 148 -9.2786 2.00000 149 -9.2518 2.00000 150 -8.9900 2.00000 151 -8.9711 2.00000 152 -8.9108 2.00000 153 -8.8955 2.00000 154 -8.7087 2.00000 155 -8.4035 2.00000 156 -8.3634 2.00000 157 -8.3513 2.00000 158 -8.3235 2.00000 159 -8.2190 2.00000 160 -8.1658 2.00000 161 -8.0554 2.00000 162 -8.0084 2.00000 163 -7.9664 2.00000 164 -7.9031 2.00000 165 -7.8962 2.00000 166 -7.8384 2.00000 167 -7.8033 2.00000 168 -7.7707 2.00000 169 -7.7420 2.00000 170 -7.6685 2.00000 171 -7.6659 2.00000 172 -7.5823 2.00000 173 -7.5065 2.00000 174 -7.4524 2.00000 175 -7.4443 2.00000 176 -7.3337 2.00000 177 -7.3262 2.00000 178 -7.2868 2.00000 179 -7.2818 2.00000 180 -7.2439 2.00000 181 -7.2271 2.00000 182 -7.1980 2.00000 183 -7.1764 2.00000 184 -7.1085 2.00000 185 -7.0669 2.00000 186 -7.0656 2.00000 187 -7.0041 2.00000 188 -6.9814 2.00000 189 -6.9311 2.00000 190 -6.9071 2.00000 191 -6.8971 2.00000 192 -6.8361 2.00000 193 -6.7591 2.00000 194 -6.7027 2.00000 195 -6.6998 2.00000 196 -6.6460 2.00000 197 -6.6114 2.00000 198 -6.5362 2.00000 199 -6.4541 2.00000 200 -6.4403 2.00000 201 -6.4120 2.00000 202 -6.3414 2.00000 203 -6.2422 2.00000 204 -6.2213 2.00000 205 -6.1972 2.00000 206 -6.1271 2.00000 207 -6.1138 2.00000 208 -6.0866 2.00000 209 -6.0794 2.00000 210 -6.0626 2.00000 211 -6.0513 2.00000 212 -6.0239 2.00000 213 -6.0118 2.00000 214 -6.0096 2.00000 215 -6.0058 2.00000 216 -5.9737 2.00000 217 -5.9472 2.00000 218 -5.9351 2.00000 219 -5.9074 2.00000 220 -5.8847 2.00000 221 -5.8799 2.00000 222 -5.8766 2.00000 223 -5.8194 2.00000 224 -5.8080 2.00000 225 -5.7785 2.00000 226 -5.7783 2.00000 227 -5.7567 2.00000 228 -5.7332 2.00000 229 -5.6975 2.00000 230 -5.6862 2.00000 231 -5.6555 2.00000 232 -5.6384 2.00000 233 -5.6271 2.00000 234 -5.5416 2.00000 235 -5.5234 2.00000 236 -5.4657 2.00000 237 -5.4180 2.00000 238 -5.3174 2.00000 239 -5.2912 2.00000 240 -5.2580 2.00000 241 -5.2177 2.00000 242 -5.1896 2.00000 243 -5.1588 2.00000 244 -5.1504 2.00000 245 -5.1352 2.00000 246 -5.1024 2.00000 247 -5.0919 2.00000 248 -5.0836 2.00000 249 -5.0633 2.00000 250 -5.0426 2.00000 251 -5.0207 2.00000 252 -5.0147 2.00000 253 -5.0019 2.00000 254 -4.9896 2.00000 255 -4.9673 2.00000 256 -4.9284 2.00000 257 -4.8787 2.00000 258 -4.8267 2.00000 259 -4.8105 2.00000 260 -4.7884 2.00000 261 -4.7875 2.00000 262 -4.7411 2.00000 263 -4.7310 2.00000 264 -4.7053 2.00000 265 -4.6809 2.00000 266 -4.5780 2.00000 267 -4.4586 2.00000 268 -4.3185 2.00000 269 -3.9162 2.00000 270 -3.7446 2.00000 271 -3.6063 2.00000 272 -3.4675 2.00000 273 -3.1565 2.00000 274 -3.1021 2.00000 275 -3.0965 2.00000 276 -3.0694 2.00000 277 -3.0267 2.00000 278 -2.9454 2.00000 279 -2.9214 2.00000 280 -2.9014 2.00000 281 -0.5605 0.00000 282 0.2216 0.00000 283 0.2590 0.00000 284 0.6969 0.00000 285 1.1242 0.00000 286 1.1826 0.00000 287 1.1994 0.00000 288 1.3668 0.00000 289 1.4654 0.00000 290 1.5496 0.00000 291 1.7365 0.00000 292 1.7618 0.00000 293 1.8139 0.00000 294 1.8561 0.00000 295 1.9840 0.00000 296 2.0520 0.00000 297 2.0938 0.00000 298 2.1843 0.00000 299 2.2384 0.00000 300 2.2626 0.00000 301 2.3568 0.00000 302 2.3866 0.00000 303 2.4395 0.00000 304 2.4804 0.00000 305 2.5835 0.00000 306 2.6356 0.00000 307 2.7015 0.00000 308 2.7808 0.00000 309 2.7923 0.00000 310 2.8036 0.00000 311 2.8579 0.00000 312 2.8765 0.00000 313 2.9120 0.00000 314 2.9643 0.00000 315 3.0552 0.00000 316 3.0580 0.00000 317 3.1422 0.00000 318 3.1712 0.00000 319 3.1880 0.00000 320 3.1986 0.00000 321 3.2898 0.00000 322 3.2925 0.00000 323 3.3394 0.00000 324 3.3796 0.00000 325 3.4236 0.00000 326 3.4279 0.00000 327 3.5064 0.00000 328 3.5116 0.00000 329 3.5510 0.00000 330 3.5514 0.00000 331 3.6084 0.00000 332 3.6734 0.00000 333 3.6736 0.00000 334 3.7256 0.00000 335 3.7269 0.00000 336 3.7562 0.00000 337 3.7894 0.00000 338 3.8342 0.00000 339 3.8828 0.00000 340 3.8928 0.00000 341 3.9382 0.00000 342 3.9457 0.00000 343 3.9833 0.00000 344 4.0177 0.00000 345 4.0287 0.00000 346 4.0503 0.00000 347 4.0556 0.00000 348 4.0890 0.00000 349 4.1289 0.00000 350 4.1433 0.00000 351 4.1732 0.00000 352 4.1818 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7982 2.00000 2 -33.2984 2.00000 3 -33.2140 2.00000 4 -33.2139 2.00000 5 -32.6361 2.00000 6 -32.5364 2.00000 7 -32.3248 2.00000 8 -32.3243 2.00000 9 -27.5110 2.00000 10 -27.5039 2.00000 11 -27.1023 2.00000 12 -27.0941 2.00000 13 -25.5853 2.00000 14 -25.5789 2.00000 15 -25.4506 2.00000 16 -25.4450 2.00000 17 -24.9964 2.00000 18 -24.9945 2.00000 19 -24.7873 2.00000 20 -24.7842 2.00000 21 -24.7553 2.00000 22 -24.7534 2.00000 23 -24.5052 2.00000 24 -24.5035 2.00000 25 -24.2518 2.00000 26 -24.1179 2.00000 27 -23.7448 2.00000 28 -23.7147 2.00000 29 -23.6860 2.00000 30 -23.6697 2.00000 31 -23.4054 2.00000 32 -23.3545 2.00000 33 -23.3420 2.00000 34 -23.3114 2.00000 35 -23.3086 2.00000 36 -23.2607 2.00000 37 -23.1973 2.00000 38 -23.1807 2.00000 39 -23.1016 2.00000 40 -23.0955 2.00000 41 -23.0245 2.00000 42 -22.9661 2.00000 43 -22.9016 2.00000 44 -22.8835 2.00000 45 -22.8324 2.00000 46 -22.7670 2.00000 47 -22.7611 2.00000 48 -22.7441 2.00000 49 -22.7370 2.00000 50 -22.3857 2.00000 51 -21.5165 2.00000 52 -21.5060 2.00000 53 -21.4105 2.00000 54 -21.4076 2.00000 55 -21.3791 2.00000 56 -21.3556 2.00000 57 -21.3375 2.00000 58 -21.3228 2.00000 59 -21.2699 2.00000 60 -21.2580 2.00000 61 -21.2380 2.00000 62 -21.2246 2.00000 63 -18.0017 2.00000 64 -17.8882 2.00000 65 -17.8198 2.00000 66 -17.7723 2.00000 67 -17.7630 2.00000 68 -17.6815 2.00000 69 -17.6543 2.00000 70 -17.3158 2.00000 71 -17.2379 2.00000 72 -17.1443 2.00000 73 -17.1402 2.00000 74 -16.8256 2.00000 75 -16.7793 2.00000 76 -16.7571 2.00000 77 -16.7306 2.00000 78 -16.7161 2.00000 79 -16.7089 2.00000 80 -16.6427 2.00000 81 -16.6416 2.00000 82 -16.5590 2.00000 83 -16.1618 2.00000 84 -16.1524 2.00000 85 -16.0702 2.00000 86 -16.0657 2.00000 87 -16.0375 2.00000 88 -16.0183 2.00000 89 -15.8860 2.00000 90 -15.8698 2.00000 91 -15.8479 2.00000 92 -15.8379 2.00000 93 -15.8298 2.00000 94 -15.8239 2.00000 95 -13.4274 2.00000 96 -13.2690 2.00000 97 -13.1865 2.00000 98 -13.1203 2.00000 99 -13.0553 2.00000 100 -12.9023 2.00000 101 -12.6390 2.00000 102 -12.5461 2.00000 103 -12.4025 2.00000 104 -12.3548 2.00000 105 -12.2367 2.00000 106 -12.2208 2.00000 107 -12.1950 2.00000 108 -12.0385 2.00000 109 -11.8756 2.00000 110 -11.8638 2.00000 111 -11.7582 2.00000 112 -11.6615 2.00000 113 -11.6305 2.00000 114 -11.5310 2.00000 115 -11.5259 2.00000 116 -11.3355 2.00000 117 -11.3251 2.00000 118 -11.1942 2.00000 119 -11.1025 2.00000 120 -11.0647 2.00000 121 -10.9361 2.00000 122 -10.9068 2.00000 123 -10.9032 2.00000 124 -10.8510 2.00000 125 -10.7956 2.00000 126 -10.7948 2.00000 127 -10.7401 2.00000 128 -10.6588 2.00000 129 -10.5799 2.00000 130 -10.5711 2.00000 131 -10.4413 2.00000 132 -10.4101 2.00000 133 -10.3726 2.00000 134 -10.1717 2.00000 135 -10.1588 2.00000 136 -10.0939 2.00000 137 -10.0882 2.00000 138 -10.0510 2.00000 139 -9.9697 2.00000 140 -9.9200 2.00000 141 -9.7147 2.00000 142 -9.6813 2.00000 143 -9.5606 2.00000 144 -9.4253 2.00000 145 -9.4101 2.00000 146 -9.3552 2.00000 147 -9.3236 2.00000 148 -9.2774 2.00000 149 -9.1394 2.00000 150 -9.0400 2.00000 151 -8.9827 2.00000 152 -8.9497 2.00000 153 -8.8887 2.00000 154 -8.6842 2.00000 155 -8.4523 2.00000 156 -8.4119 2.00000 157 -8.3737 2.00000 158 -8.3024 2.00000 159 -8.2127 2.00000 160 -8.1624 2.00000 161 -7.9924 2.00000 162 -7.9891 2.00000 163 -7.9632 2.00000 164 -7.9580 2.00000 165 -7.9188 2.00000 166 -7.8397 2.00000 167 -7.7691 2.00000 168 -7.7628 2.00000 169 -7.7322 2.00000 170 -7.6474 2.00000 171 -7.6407 2.00000 172 -7.5700 2.00000 173 -7.4955 2.00000 174 -7.4860 2.00000 175 -7.4727 2.00000 176 -7.4094 2.00000 177 -7.3907 2.00000 178 -7.2841 2.00000 179 -7.2341 2.00000 180 -7.2148 2.00000 181 -7.1738 2.00000 182 -7.1565 2.00000 183 -7.1200 2.00000 184 -7.0841 2.00000 185 -7.0584 2.00000 186 -7.0475 2.00000 187 -7.0268 2.00000 188 -6.9408 2.00000 189 -6.9382 2.00000 190 -6.8869 2.00000 191 -6.8857 2.00000 192 -6.8206 2.00000 193 -6.8201 2.00000 194 -6.7192 2.00000 195 -6.7167 2.00000 196 -6.6916 2.00000 197 -6.6654 2.00000 198 -6.5331 2.00000 199 -6.4460 2.00000 200 -6.4112 2.00000 201 -6.3551 2.00000 202 -6.3113 2.00000 203 -6.2772 2.00000 204 -6.2215 2.00000 205 -6.1907 2.00000 206 -6.1473 2.00000 207 -6.1093 2.00000 208 -6.0835 2.00000 209 -6.0502 2.00000 210 -6.0492 2.00000 211 -6.0295 2.00000 212 -6.0243 2.00000 213 -6.0178 2.00000 214 -6.0012 2.00000 215 -5.9906 2.00000 216 -5.9893 2.00000 217 -5.9737 2.00000 218 -5.9558 2.00000 219 -5.9210 2.00000 220 -5.9111 2.00000 221 -5.8668 2.00000 222 -5.8663 2.00000 223 -5.8492 2.00000 224 -5.8073 2.00000 225 -5.7915 2.00000 226 -5.7768 2.00000 227 -5.7624 2.00000 228 -5.7496 2.00000 229 -5.7083 2.00000 230 -5.6901 2.00000 231 -5.6800 2.00000 232 -5.6271 2.00000 233 -5.6150 2.00000 234 -5.5040 2.00000 235 -5.4918 2.00000 236 -5.4615 2.00000 237 -5.4035 2.00000 238 -5.3409 2.00000 239 -5.2804 2.00000 240 -5.2743 2.00000 241 -5.1990 2.00000 242 -5.1930 2.00000 243 -5.1711 2.00000 244 -5.1560 2.00000 245 -5.1535 2.00000 246 -5.1172 2.00000 247 -5.1169 2.00000 248 -5.1001 2.00000 249 -5.0817 2.00000 250 -5.0513 2.00000 251 -5.0482 2.00000 252 -5.0180 2.00000 253 -5.0163 2.00000 254 -4.9627 2.00000 255 -4.9247 2.00000 256 -4.9161 2.00000 257 -4.8846 2.00000 258 -4.8768 2.00000 259 -4.8207 2.00000 260 -4.8004 2.00000 261 -4.7775 2.00000 262 -4.7483 2.00000 263 -4.7326 2.00000 264 -4.7087 2.00000 265 -4.6888 2.00000 266 -4.5748 2.00000 267 -4.4573 2.00000 268 -4.3211 2.00000 269 -3.8698 2.00000 270 -3.7058 2.00000 271 -3.6454 2.00000 272 -3.5066 2.00000 273 -3.1589 2.00000 274 -3.1002 2.00000 275 -3.0990 2.00000 276 -3.0742 2.00000 277 -3.0084 2.00000 278 -2.9358 2.00000 279 -2.9347 2.00000 280 -2.9116 2.00000 281 -0.0682 0.00000 282 -0.0379 0.00000 283 0.5472 0.00000 284 0.7207 0.00000 285 0.7525 0.00000 286 0.9028 0.00000 287 0.9276 0.00000 288 1.2271 0.00000 289 1.6144 0.00000 290 1.7081 0.00000 291 1.7288 0.00000 292 1.7770 0.00000 293 1.8698 0.00000 294 1.8964 0.00000 295 1.9838 0.00000 296 2.0828 0.00000 297 2.1225 0.00000 298 2.1481 0.00000 299 2.2298 0.00000 300 2.3561 0.00000 301 2.3751 0.00000 302 2.4278 0.00000 303 2.5145 0.00000 304 2.5608 0.00000 305 2.5896 0.00000 306 2.6395 0.00000 307 2.6919 0.00000 308 2.6997 0.00000 309 2.7776 0.00000 310 2.8014 0.00000 311 2.8348 0.00000 312 2.8956 0.00000 313 2.9220 0.00000 314 3.0039 0.00000 315 3.0317 0.00000 316 3.0947 0.00000 317 3.1686 0.00000 318 3.1775 0.00000 319 3.2184 0.00000 320 3.2360 0.00000 321 3.2375 0.00000 322 3.2606 0.00000 323 3.2842 0.00000 324 3.3639 0.00000 325 3.3927 0.00000 326 3.4280 0.00000 327 3.4577 0.00000 328 3.4807 0.00000 329 3.5351 0.00000 330 3.5920 0.00000 331 3.6052 0.00000 332 3.6504 0.00000 333 3.6638 0.00000 334 3.7309 0.00000 335 3.7518 0.00000 336 3.7572 0.00000 337 3.7795 0.00000 338 3.8005 0.00000 339 3.8053 0.00000 340 3.8156 0.00000 341 3.8698 0.00000 342 3.9001 0.00000 343 3.9093 0.00000 344 3.9359 0.00000 345 3.9694 0.00000 346 4.0434 0.00000 347 4.0474 0.00000 348 4.0761 0.00000 349 4.1107 0.00000 350 4.1168 0.00000 351 4.1667 0.00000 352 4.1710 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.522 -1.095 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.095 -1.336 0.000 0.003 -0.001 0.000 0.003 -0.001 0.000 0.000 -18.262 0.000 -0.000 -17.962 0.000 -0.000 0.001 0.003 0.000 -18.267 0.007 0.000 -17.967 0.007 -0.001 -0.001 -0.000 0.007 -18.259 -0.000 0.007 -17.960 0.000 0.000 -17.962 0.000 -0.000 -17.661 0.000 -0.000 0.001 0.003 0.000 -17.967 0.007 0.000 -17.666 0.007 -0.001 -0.001 -0.000 0.007 -17.960 -0.000 0.007 -17.658 -0.000 -0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 0.000 0.000 0.002 0.000 0.000 0.002 0.000 0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.006 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.021 0.000 -0.048 0.021 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.195 0.000 -0.224 0.088 0.000 0.190 -0.074 0.000 0.000 -0.009 0.008 0.001 0.000 0.000 3.148 0.000 0.000 -1.136 0.000 0.000 0.056 -0.040 0.000 0.000 0.000 0.047 -0.224 0.000 2.595 0.368 0.000 -0.650 -0.296 0.000 0.000 -0.037 0.005 0.008 -0.021 0.088 0.000 0.368 3.170 0.000 -0.296 -1.137 0.000 0.000 -0.015 -0.026 -0.026 0.000 0.000 -1.136 0.000 0.000 1.135 0.000 0.000 -0.049 0.032 0.000 0.000 0.000 -0.048 0.190 0.000 -0.650 -0.296 0.000 0.713 0.226 0.000 0.000 0.029 -0.003 -0.007 0.021 -0.074 0.000 -0.296 -1.137 0.000 0.226 1.115 0.000 0.000 0.012 0.020 0.025 0.000 0.000 0.056 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.040 0.000 0.000 0.032 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.009 0.000 -0.037 -0.015 0.000 0.029 0.012 0.000 0.000 0.005 -0.001 -0.001 -0.004 0.008 0.000 0.005 -0.026 0.000 -0.003 0.020 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.008 -0.026 0.000 -0.007 0.025 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130473 Edisp (eV): -9.52862 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127402.92706126720.87249************ -0.00000 -0.00000 709.95402 Hartree136410.04229136412.64123************ -0.00000 -0.00000 440.26934 E(xc) -2505.56629 -2509.39751 -2506.56105 -0.00000 0.00000 2.13855 Local ************************254698.31105 0.00000 -0.00000 -1100.51630 n-local -683.05165 -691.87034 -680.62791 0.00000 0.00000 -2.81757 augment 154.45653 170.03588 155.96015 0.00000 -0.00000 -2.63327 Kinetic 10155.72785 10374.27339 10178.34476 0.00000 -0.00000 -46.78831 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.70936 -11.19716 -8.36121 -0.00000 -0.00000 0.41117 ------------------------------------------------------------------------------------- Total -5.57547 -5.91926 -3.77533 0.00000 0.00000 0.01763 in kB -2.31778 -2.46069 -1.56944 0.00000 0.00000 0.00733 external pressure = -2.12 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.602E+02 0.255E-12 0.134E+04 0.596E+02 -.470E-13 -.133E+04 0.576E+00 0.000E+00 -.136E+01 -.203E-02 0.651E-12 0.118E-02 -.512E+02 0.246E-11 0.874E+03 0.506E+02 -.282E-13 -.871E+03 0.539E+00 0.000E+00 -.318E+01 0.123E-02 0.326E-12 0.114E-02 0.866E+02 -.658E+02 0.667E+03 -.868E+02 0.653E+02 -.664E+03 0.108E+00 0.423E+00 -.240E+01 -.528E-03 -.249E-04 -.986E-03 0.866E+02 0.658E+02 0.667E+03 -.868E+02 -.653E+02 -.664E+03 0.108E+00 -.423E+00 -.240E+01 -.528E-03 0.249E-04 -.986E-03 -.826E+02 0.144E-11 0.774E+03 0.823E+02 0.665E-14 -.774E+03 0.334E+00 0.000E+00 -.613E+00 -.336E-03 0.865E-12 -.197E-02 -.605E+02 0.153E-11 0.135E+04 0.592E+02 -.533E-14 -.134E+04 0.130E+01 0.000E+00 -.255E+01 0.140E-02 0.365E-12 0.134E-02 -.608E+01 -.440E+02 0.135E+04 0.721E+01 0.445E+02 -.135E+04 -.105E+01 -.441E+00 -.307E+01 0.147E-02 -.107E-02 0.837E-03 -.608E+01 0.440E+02 0.135E+04 0.721E+01 -.445E+02 -.135E+04 -.105E+01 0.441E+00 -.307E+01 0.147E-02 0.107E-02 0.837E-03 -.457E+01 0.210E+02 0.230E+03 0.429E+01 -.204E+02 -.229E+03 0.287E+00 -.614E+00 -.106E+01 -.186E-03 0.625E-04 0.133E-04 -.457E+01 -.210E+02 0.230E+03 0.429E+01 0.204E+02 -.229E+03 0.287E+00 0.614E+00 -.106E+01 -.186E-03 -.625E-04 0.133E-04 -.140E+02 0.617E+01 -.130E+03 0.140E+02 -.557E+01 0.132E+03 0.715E-01 -.605E+00 -.189E+01 -.277E-03 -.556E-04 -.468E-03 -.140E+02 -.617E+01 -.130E+03 0.140E+02 0.557E+01 0.132E+03 0.715E-01 0.605E+00 -.189E+01 -.277E-03 0.556E-04 -.468E-03 0.112E+02 0.262E-12 -.151E+03 -.116E+02 0.121E-13 0.153E+03 0.318E+00 0.000E+00 -.151E+01 -.342E-03 0.278E-12 0.376E-04 0.540E+01 0.212E-12 -.135E+03 -.504E+01 -.281E-15 0.137E+03 -.365E+00 0.000E+00 -.119E+01 0.771E-03 -.306E-12 -.634E-03 -.671E+00 0.199E+02 -.151E+03 0.412E+00 -.198E+02 0.153E+03 0.243E+00 -.150E+00 -.187E+01 0.167E-03 -.447E-03 -.175E-03 -.671E+00 -.199E+02 -.151E+03 0.412E+00 0.198E+02 0.153E+03 0.243E+00 0.150E+00 -.187E+01 0.167E-03 0.447E-03 -.175E-03 0.569E+01 0.275E+02 0.780E+02 -.592E+01 -.295E+02 -.740E+02 0.268E+00 0.201E+01 -.409E+01 -.189E-02 -.141E-02 -.711E-03 0.569E+01 -.275E+02 0.780E+02 -.592E+01 0.295E+02 -.740E+02 0.268E+00 -.201E+01 -.409E+01 -.189E-02 0.141E-02 -.711E-03 -.276E+01 0.130E+02 0.109E+03 0.409E+01 -.137E+02 -.109E+03 -.133E+01 0.682E+00 -.528E+00 0.144E-02 -.183E-02 -.129E-02 -.276E+01 -.130E+02 0.109E+03 0.409E+01 0.137E+02 -.109E+03 -.133E+01 -.682E+00 -.528E+00 0.144E-02 0.183E-02 -.129E-02 0.220E+02 0.433E+02 -.859E+03 -.205E+02 -.438E+02 0.866E+03 -.161E+01 0.502E+00 -.687E+01 -.449E-03 -.676E-03 -.314E-02 0.220E+02 -.433E+02 -.859E+03 -.205E+02 0.438E+02 0.866E+03 -.161E+01 -.502E+00 -.687E+01 -.449E-03 0.676E-03 -.314E-02 -.834E+01 0.161E+02 -.845E+03 0.913E+01 -.148E+02 0.853E+03 -.859E+00 -.131E+01 -.772E+01 0.392E-02 -.122E-02 -.407E-02 -.834E+01 -.161E+02 -.845E+03 0.913E+01 0.148E+02 0.853E+03 -.859E+00 0.131E+01 -.772E+01 0.392E-02 0.122E-02 -.407E-02 0.113E+02 0.198E-11 0.866E+03 -.111E+02 0.334E-14 -.866E+03 -.161E+00 0.000E+00 0.127E+00 0.101E-02 0.278E-12 0.159E-02 -.630E+02 0.594E-12 0.288E+03 0.631E+02 0.317E-14 -.287E+03 -.116E+00 0.000E+00 -.775E+00 0.659E-03 -.476E-12 0.574E-03 -.489E+02 -.547E+02 0.622E+03 0.493E+02 0.549E+02 -.621E+03 -.338E+00 -.231E+00 -.694E+00 0.814E-03 -.466E-03 -.770E-03 -.489E+02 0.547E+02 0.622E+03 0.493E+02 -.549E+02 -.621E+03 -.338E+00 0.231E+00 -.694E+00 0.814E-03 0.466E-03 -.770E-03 0.128E+02 -.728E-13 0.100E+04 -.123E+02 -.213E-13 -.100E+04 -.615E+00 0.000E+00 0.566E+00 -.673E-03 -.376E-13 0.834E-03 0.282E+02 0.279E-12 0.110E+04 -.287E+02 0.173E-13 -.110E+04 0.563E+00 0.000E+00 0.623E+00 -.776E-03 0.653E-12 -.475E-03 0.485E+02 -.324E+02 0.110E+04 -.491E+02 0.328E+02 -.110E+04 0.533E+00 -.406E+00 0.103E+01 -.680E-03 0.766E-03 -.186E-03 0.485E+02 0.324E+02 0.110E+04 -.491E+02 -.328E+02 -.110E+04 0.533E+00 0.406E+00 0.103E+01 -.680E-03 -.766E-03 -.186E-03 -.146E+03 -.133E+03 -.143E+03 0.173E+03 0.161E+03 0.161E+03 -.264E+02 -.280E+02 -.184E+02 -.124E-02 -.377E-02 -.345E-02 -.146E+03 0.133E+03 -.143E+03 0.173E+03 -.161E+03 0.161E+03 -.264E+02 0.280E+02 -.184E+02 -.124E-02 0.377E-02 -.345E-02 -.129E+03 0.245E+03 -.301E+02 0.156E+03 -.280E+03 0.359E+02 -.273E+02 0.357E+02 -.578E+01 -.667E-03 -.154E-02 -.542E-03 -.129E+03 -.245E+03 -.301E+02 0.156E+03 0.280E+03 0.359E+02 -.273E+02 -.357E+02 -.578E+01 -.667E-03 0.154E-02 -.542E-03 0.234E+03 0.658E+02 -.131E+03 -.276E+03 -.727E+02 0.147E+03 0.425E+02 0.683E+01 -.160E+02 -.112E-02 -.898E-03 -.130E-02 0.234E+03 -.658E+02 -.131E+03 -.276E+03 0.727E+02 0.147E+03 0.425E+02 -.683E+01 -.160E+02 -.112E-02 0.898E-03 -.130E-02 -.878E+02 -.200E+03 -.843E+02 0.102E+03 0.238E+03 0.958E+02 -.138E+02 -.382E+02 -.115E+02 -.128E-02 -.882E-03 -.120E-02 -.878E+02 0.200E+03 -.843E+02 0.102E+03 -.238E+03 0.958E+02 -.138E+02 0.382E+02 -.115E+02 -.128E-02 0.882E-03 -.120E-02 -.535E+02 0.216E+03 -.566E+02 0.602E+02 -.256E+03 0.677E+02 -.667E+01 0.403E+02 -.111E+02 0.225E-02 0.199E-02 -.180E-02 -.535E+02 -.216E+03 -.566E+02 0.602E+02 0.256E+03 0.677E+02 -.667E+01 -.403E+02 -.111E+02 0.225E-02 -.199E-02 -.180E-02 0.199E+03 -.397E+02 0.110E+02 -.236E+03 0.524E+02 -.384E+01 0.371E+02 -.127E+02 -.717E+01 0.216E-02 -.676E-03 -.129E-02 0.199E+03 0.397E+02 0.110E+02 -.236E+03 -.524E+02 -.384E+01 0.371E+02 0.127E+02 -.717E+01 0.216E-02 0.676E-03 -.129E-02 0.168E+02 -.183E+02 0.611E+03 -.221E+02 0.288E+02 -.644E+03 0.529E+01 -.104E+02 0.329E+02 -.131E-02 -.273E-03 0.517E-03 0.168E+02 0.183E+02 0.611E+03 -.221E+02 -.288E+02 -.644E+03 0.529E+01 0.104E+02 0.329E+02 -.131E-02 0.273E-03 0.517E-03 -.693E+02 0.171E+02 0.654E+03 0.773E+02 -.160E+02 -.695E+03 -.801E+01 -.118E+01 0.413E+02 0.119E-02 -.147E-03 0.371E-02 -.693E+02 -.171E+02 0.654E+03 0.773E+02 0.160E+02 -.695E+03 -.801E+01 0.118E+01 0.413E+02 0.119E-02 0.147E-03 0.371E-02 0.128E+03 -.205E-12 -.170E+03 -.915E+02 0.143E-13 0.185E+03 -.366E+02 0.000E+00 -.153E+02 -.987E-03 -.958E-12 -.315E-03 -.372E+02 0.430E+02 0.630E+03 0.597E+02 -.259E+02 -.636E+03 -.225E+02 -.171E+02 0.600E+01 -.120E-03 0.247E-03 0.159E-02 -.372E+02 -.430E+02 0.630E+03 0.597E+02 0.259E+02 -.636E+03 -.225E+02 0.171E+02 0.600E+01 -.120E-03 -.247E-03 0.159E-02 -.188E+03 -.112E+03 -.224E+03 0.211E+03 0.110E+03 0.260E+03 -.226E+02 0.235E+01 -.365E+02 0.994E-03 -.893E-03 -.691E-03 -.188E+03 0.112E+03 -.224E+03 0.211E+03 -.110E+03 0.260E+03 -.226E+02 -.235E+01 -.365E+02 0.994E-03 0.893E-03 -.691E-03 -.173E+02 0.157E+03 -.307E+03 -.118E+02 -.150E+03 0.332E+03 0.291E+02 -.722E+01 -.249E+02 0.115E-02 -.517E-03 0.433E-03 -.173E+02 -.157E+03 -.307E+03 -.118E+02 0.150E+03 0.332E+03 0.291E+02 0.722E+01 -.249E+02 0.115E-02 0.517E-03 0.433E-03 0.487E+02 0.676E+02 0.539E+03 -.588E+02 -.429E+02 -.555E+03 0.102E+02 -.248E+02 0.160E+02 0.767E-04 0.675E-03 0.268E-04 0.487E+02 -.676E+02 0.539E+03 -.588E+02 0.429E+02 -.555E+03 0.102E+02 0.248E+02 0.160E+02 0.767E-04 -.675E-03 0.268E-04 0.722E+02 -.250E+03 -.644E+03 -.822E+02 0.284E+03 0.632E+03 0.100E+02 -.343E+02 0.119E+02 0.824E-03 -.376E-03 -.226E-02 0.722E+02 0.250E+03 -.644E+03 -.822E+02 -.284E+03 0.632E+03 0.100E+02 0.343E+02 0.119E+02 0.824E-03 0.376E-03 -.226E-02 0.133E+03 0.287E+03 -.750E+03 -.149E+03 -.321E+03 0.744E+03 0.161E+02 0.336E+02 0.603E+01 -.240E-02 -.388E-02 -.157E-02 0.133E+03 -.287E+03 -.750E+03 -.149E+03 0.321E+03 0.744E+03 0.161E+02 -.336E+02 0.603E+01 -.240E-02 0.388E-02 -.157E-02 -.263E+03 0.219E+02 -.655E+03 0.299E+03 -.170E+02 0.641E+03 -.361E+02 -.498E+01 0.133E+02 0.248E-02 -.406E-03 -.123E-02 -.263E+03 -.219E+02 -.655E+03 0.299E+03 0.170E+02 0.641E+03 -.361E+02 0.498E+01 0.133E+02 0.248E-02 0.406E-03 -.123E-02 0.187E+03 -.196E+03 -.720E+03 -.208E+03 0.224E+03 0.711E+03 0.210E+02 -.278E+02 0.845E+01 -.165E-02 0.223E-02 -.766E-03 0.187E+03 0.196E+03 -.720E+03 -.208E+03 -.224E+03 0.711E+03 0.210E+02 0.278E+02 0.845E+01 -.165E-02 -.223E-02 -.766E-03 0.130E+03 0.221E+03 -.658E+03 -.147E+03 -.247E+03 0.647E+03 0.168E+02 0.265E+02 0.110E+02 0.769E-03 -.752E-03 -.350E-02 0.130E+03 -.221E+03 -.658E+03 -.147E+03 0.247E+03 0.647E+03 0.168E+02 -.265E+02 0.110E+02 0.769E-03 0.752E-03 -.350E-02 -.280E+03 0.569E+02 -.750E+03 0.320E+03 -.643E+02 0.746E+03 -.402E+02 0.745E+01 0.479E+01 0.319E-02 -.913E-03 -.277E-02 -.280E+03 -.569E+02 -.750E+03 0.320E+03 0.643E+02 0.746E+03 -.402E+02 -.745E+01 0.479E+01 0.319E-02 0.913E-03 -.277E-02 0.146E+01 0.487E+02 -.125E+04 0.295E+01 -.474E+02 0.131E+04 -.442E+01 -.130E+01 -.531E+02 -.356E-03 0.763E-03 -.194E-02 0.146E+01 -.487E+02 -.125E+04 0.295E+01 0.474E+02 0.131E+04 -.442E+01 0.130E+01 -.531E+02 -.356E-03 -.763E-03 -.194E-02 0.350E+02 0.196E+02 -.125E+04 -.428E+02 -.203E+02 0.130E+04 0.775E+01 0.672E+00 -.536E+02 0.116E-02 0.111E-02 -.151E-02 0.350E+02 -.196E+02 -.125E+04 -.428E+02 0.203E+02 0.130E+04 0.775E+01 -.672E+00 -.536E+02 0.116E-02 -.111E-02 -.151E-02 -.126E+03 -.370E-11 -.586E+03 0.950E+02 0.305E-13 0.568E+03 0.314E+02 0.000E+00 0.180E+02 0.253E-02 -.100E-11 -.405E-02 0.138E+03 -.255E-11 -.260E+03 -.103E+03 -.244E-14 0.268E+03 -.356E+02 0.000E+00 -.837E+01 -.898E-03 0.101E-11 -.114E-02 -.147E+03 -.323E-11 -.569E+03 0.117E+03 -.286E-13 0.558E+03 0.304E+02 0.000E+00 0.112E+02 -.788E-03 0.555E-12 0.101E-02 -.129E+01 -.645E+02 0.901E+03 -.687E+01 0.969E+02 -.907E+03 0.818E+01 -.324E+02 0.574E+01 -.212E-03 -.146E-03 0.643E-04 -.129E+01 0.645E+02 0.901E+03 -.687E+01 -.969E+02 -.907E+03 0.818E+01 0.324E+02 0.574E+01 -.212E-03 0.146E-03 0.643E-04 0.122E+03 -.129E+03 -.567E+03 -.121E+03 0.128E+03 0.529E+03 -.113E+01 0.114E+01 0.383E+02 0.546E-03 -.710E-03 -.130E-02 0.122E+03 0.129E+03 -.567E+03 -.121E+03 -.128E+03 0.529E+03 -.113E+01 -.114E+01 0.383E+02 0.546E-03 0.710E-03 -.130E-02 0.101E+03 0.165E+03 -.546E+03 -.109E+03 -.166E+03 0.511E+03 0.803E+01 0.116E+01 0.353E+02 -.220E-02 -.664E-04 -.161E-02 0.101E+03 -.165E+03 -.546E+03 -.109E+03 0.166E+03 0.511E+03 0.803E+01 -.116E+01 0.353E+02 -.220E-02 0.664E-04 -.161E-02 0.151E+02 0.618E+01 0.862E+03 0.567E+01 0.356E+01 -.838E+03 -.208E+02 -.974E+01 -.241E+02 -.145E-02 -.745E-03 0.866E-03 0.151E+02 -.618E+01 0.862E+03 0.567E+01 -.356E+01 -.838E+03 -.208E+02 0.974E+01 -.241E+02 -.145E-02 0.745E-03 0.866E-03 0.614E+02 -.144E-11 0.274E+03 -.384E+02 -.329E-13 -.242E+03 -.230E+02 0.000E+00 -.320E+02 -.117E-02 0.842E-12 -.239E-03 -.135E+03 -.249E-11 -.949E+03 0.140E+03 0.375E-14 0.909E+03 -.517E+01 0.000E+00 0.396E+02 -.568E-02 0.860E-14 -.117E-02 0.418E+02 -.165E-12 0.872E+02 -.437E+02 0.126E-14 -.955E+02 0.188E+01 0.000E+00 0.829E+01 -.972E-04 -.120E-12 -.279E-03 0.894E+02 -.711E-12 -.930E+02 -.965E+02 0.582E-14 0.976E+02 0.707E+01 0.000E+00 -.468E+01 -.367E-03 -.174E-12 -.168E-03 0.538E+02 0.939E+01 0.149E+03 -.596E+02 -.954E+01 -.153E+03 0.580E+01 0.130E+00 0.371E+01 -.225E-03 0.942E-04 0.210E-03 0.538E+02 -.939E+01 0.149E+03 -.596E+02 0.954E+01 -.153E+03 0.580E+01 -.130E+00 0.371E+01 -.225E-03 -.942E-04 0.210E-03 -.907E+00 0.527E+02 0.310E+02 0.707E+00 -.579E+02 -.258E+02 0.184E+00 0.521E+01 -.518E+01 -.151E-03 -.391E-04 0.319E-03 -.907E+00 -.527E+02 0.310E+02 0.707E+00 0.579E+02 -.258E+02 0.184E+00 -.521E+01 -.518E+01 -.151E-03 0.391E-04 0.319E-03 -.418E+02 -.673E+01 0.732E+02 0.446E+02 0.508E+01 -.808E+02 -.271E+01 0.169E+01 0.758E+01 0.208E-03 -.740E-04 -.198E-03 -.418E+02 0.673E+01 0.732E+02 0.446E+02 -.508E+01 -.808E+02 -.271E+01 -.169E+01 0.758E+01 0.208E-03 0.740E-04 -.198E-03 0.203E+02 -.445E+02 -.191E+02 -.274E+02 0.478E+02 0.186E+02 0.706E+01 -.338E+01 0.486E+00 0.150E-03 -.223E-03 -.860E-04 0.203E+02 0.445E+02 -.191E+02 -.274E+02 -.478E+02 0.186E+02 0.706E+01 0.338E+01 0.486E+00 0.150E-03 0.223E-03 -.860E-04 -.627E+02 0.265E+02 -.691E+02 0.705E+02 -.255E+02 0.711E+02 -.772E+01 -.109E+01 -.199E+01 -.156E-03 -.948E-04 -.114E-03 -.627E+02 -.265E+02 -.691E+02 0.705E+02 0.255E+02 0.711E+02 -.772E+01 0.109E+01 -.199E+01 -.156E-03 0.948E-04 -.114E-03 -.570E+01 0.509E+02 0.531E+02 0.517E+01 -.547E+02 -.605E+02 0.567E+00 0.376E+01 0.734E+01 -.132E-03 -.215E-03 -.232E-03 -.570E+01 -.509E+02 0.531E+02 0.517E+01 0.547E+02 -.605E+02 0.567E+00 -.376E+01 0.734E+01 -.132E-03 0.215E-03 -.232E-03 0.849E+01 0.886E+02 0.974E+02 -.855E+01 -.965E+02 -.987E+02 0.718E-01 0.786E+01 0.132E+01 -.448E-05 0.673E-04 0.982E-04 0.849E+01 -.886E+02 0.974E+02 -.855E+01 0.965E+02 -.987E+02 0.718E-01 -.786E+01 0.132E+01 -.448E-05 -.673E-04 0.982E-04 -.152E+02 0.267E+01 0.139E+02 0.186E+02 -.146E+01 -.791E+01 -.348E+01 -.123E+01 -.597E+01 0.116E-03 -.901E-05 -.383E-04 -.152E+02 -.267E+01 0.139E+02 0.186E+02 0.146E+01 -.791E+01 -.348E+01 0.123E+01 -.597E+01 0.116E-03 0.901E-05 -.383E-04 -.360E+02 -.244E-12 -.218E+03 0.369E+02 0.908E-14 0.226E+03 -.881E+00 0.000E+00 -.848E+01 0.272E-03 -.944E-13 -.634E-03 -.931E+02 -.662E-13 -.535E+02 0.101E+03 0.239E-14 0.499E+02 -.773E+01 0.000E+00 0.363E+01 -.265E-03 -.251E-12 -.660E-04 0.440E+02 -.221E-12 0.527E+02 -.468E+02 -.194E-15 -.603E+02 0.277E+01 0.000E+00 0.761E+01 -.179E-03 0.185E-12 -.405E-03 -.391E+02 0.184E-12 -.180E+03 0.400E+02 -.592E-14 0.187E+03 -.818E+00 0.000E+00 -.696E+01 -.188E-03 0.675E-13 0.141E-03 0.933E+02 0.124E-12 -.116E+03 -.999E+02 0.236E-14 0.121E+03 0.665E+01 0.000E+00 -.524E+01 -.327E-05 0.165E-12 -.228E-03 -.106E+03 -.329E-12 -.558E+02 0.114E+03 -.566E-14 0.523E+02 -.773E+01 0.000E+00 0.352E+01 0.192E-04 0.109E-12 -.195E-04 -.505E+02 0.220E+02 0.966E+02 0.556E+02 -.244E+02 -.928E+02 -.508E+01 0.235E+01 -.380E+01 0.701E-04 0.158E-04 -.221E-04 -.505E+02 -.220E+02 0.966E+02 0.556E+02 0.244E+02 -.928E+02 -.508E+01 -.235E+01 -.380E+01 0.701E-04 -.158E-04 -.221E-04 0.200E+02 0.491E+02 0.193E+03 -.221E+02 -.553E+02 -.197E+03 0.210E+01 0.611E+01 0.398E+01 0.626E-04 0.177E-03 0.216E-03 0.200E+02 -.491E+02 0.193E+03 -.221E+02 0.553E+02 -.197E+03 0.210E+01 -.611E+01 0.398E+01 0.626E-04 -.177E-03 0.216E-03 0.629E+02 -.193E+02 -.164E+03 -.696E+02 0.175E+02 0.168E+03 0.671E+01 0.188E+01 -.429E+01 0.259E-03 0.522E-05 -.246E-03 0.629E+02 0.193E+02 -.164E+03 -.696E+02 -.175E+02 0.168E+03 0.671E+01 -.188E+01 -.429E+01 0.259E-03 -.522E-05 -.246E-03 -.918E+01 -.467E+02 -.163E+03 0.149E+02 0.502E+02 0.167E+03 -.571E+01 -.344E+01 -.393E+01 0.121E-03 -.396E-04 -.230E-03 -.918E+01 0.467E+02 -.163E+03 0.149E+02 -.502E+02 0.167E+03 -.571E+01 0.344E+01 -.393E+01 0.121E-03 0.396E-04 -.230E-03 0.433E+02 0.151E+02 -.191E+03 -.477E+02 -.125E+02 0.198E+03 0.442E+01 -.267E+01 -.635E+01 -.476E-03 0.222E-04 -.294E-03 0.433E+02 -.151E+02 -.191E+03 -.477E+02 0.125E+02 0.198E+03 0.442E+01 0.267E+01 -.635E+01 -.476E-03 -.222E-04 -.294E-03 -.116E+02 0.499E+02 -.132E+03 0.172E+02 -.530E+02 0.135E+03 -.559E+01 0.317E+01 -.208E+01 -.333E-04 -.125E-03 -.304E-03 -.116E+02 -.499E+02 -.132E+03 0.172E+02 0.530E+02 0.135E+03 -.559E+01 -.317E+01 -.208E+01 -.333E-04 0.125E-03 -.304E-03 0.176E+02 0.695E+02 0.167E+03 -.189E+02 -.771E+02 -.169E+03 0.126E+01 0.755E+01 0.169E+01 -.199E-03 -.793E-04 0.163E-03 0.176E+02 -.695E+02 0.167E+03 -.189E+02 0.771E+02 -.169E+03 0.126E+01 -.755E+01 0.169E+01 -.199E-03 0.793E-04 0.163E-03 0.456E+02 -.368E+02 0.198E+03 -.500E+02 0.416E+02 -.202E+03 0.439E+01 -.488E+01 0.436E+01 -.129E-03 -.182E-03 0.209E-03 0.456E+02 0.368E+02 0.198E+03 -.500E+02 -.416E+02 -.202E+03 0.439E+01 0.488E+01 0.436E+01 -.129E-03 0.182E-03 0.209E-03 -.169E+02 -.786E-12 0.146E+03 0.197E+02 -.211E-14 -.153E+03 -.277E+01 0.000E+00 0.677E+01 -.116E-03 0.837E-13 0.176E-04 0.654E+02 -.156E-12 -.205E+03 -.730E+02 0.676E-15 0.209E+03 0.761E+01 0.000E+00 -.376E+01 0.316E-03 -.373E-13 -.182E-03 0.849E+02 0.124E-12 0.519E+02 -.931E+02 0.122E-14 -.525E+02 0.823E+01 0.000E+00 0.557E+00 0.408E-03 0.145E-12 -.179E-03 -.797E+02 0.303E-12 -.211E+03 0.859E+02 -.163E-14 0.217E+03 -.621E+01 0.000E+00 -.578E+01 0.828E-04 -.614E-13 0.473E-04 ----------------------------------------------------------------------------------------------- 0.666E+02 0.368E-10 0.128E+03 -.398E-12 -.232E-13 0.483E-11 -.666E+02 0.000E+00 -.128E+03 0.596E-02 -.174E-11 -.703E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.95591 8.02780 1.53151 -0.000087 0.000000 -0.004193 4.46042 8.02780 4.07066 -0.000000 0.000000 -0.002941 5.58667 13.20290 4.57219 -0.003231 0.003504 -0.000146 5.58667 2.85270 4.57219 -0.003231 -0.003504 -0.000146 0.01988 0.00000 4.20293 -0.000772 0.000000 -0.000260 3.40968 0.00000 1.34723 -0.002857 0.000000 -0.000035 2.87333 4.94915 2.17882 0.001432 0.001188 -0.001351 2.87333 11.10645 2.17882 0.001432 -0.001188 -0.001351 8.87568 12.17298 3.26125 -0.002886 0.019566 0.009448 8.87568 3.88262 3.26125 -0.002886 -0.019566 0.009448 1.40083 12.19781 7.98139 0.001019 -0.000636 0.005010 1.40083 3.85779 7.98139 0.001019 0.000636 0.005010 8.39159 0.00000 8.22907 0.005252 0.000000 0.001861 3.45803 8.02780 7.96803 0.006183 0.000000 -0.000601 6.17319 11.78915 8.20994 -0.003966 0.003418 0.006458 6.17319 4.26645 8.20994 -0.003966 -0.003418 0.006458 8.53457 13.35019 6.15920 0.031219 0.009571 -0.011474 8.53457 2.70541 6.15920 0.031219 -0.009571 -0.011474 3.78941 10.75181 5.93756 -0.011024 0.004896 0.019105 3.78941 5.30379 5.93756 -0.011024 -0.004896 0.019105 8.52274 13.28473 9.90485 0.002699 -0.000002 0.002468 8.52274 2.77087 9.90485 0.002699 0.000002 0.002468 3.57199 10.76010 9.81372 -0.032837 0.014348 0.037667 3.57199 5.29550 9.81372 -0.032837 -0.014348 0.037667 1.38076 8.02780 2.76915 0.000553 0.000000 0.004522 7.55926 8.02780 4.89473 0.002606 0.000000 0.006058 2.76220 14.11823 3.69310 -0.000896 -0.000440 0.000745 2.76220 1.93737 3.69310 -0.000896 0.000440 0.000745 6.44719 0.00000 2.00787 -0.001425 0.000000 0.003015 0.40419 0.00000 1.02228 0.001459 0.000000 -0.000953 5.69166 5.71463 1.17134 0.000343 -0.002383 0.004804 5.69166 10.34097 1.17134 0.000343 0.002383 0.004804 4.76840 11.64189 6.59806 0.008103 0.000609 0.005788 4.76840 4.41371 6.59806 0.008103 -0.000609 0.005788 9.50443 12.28228 6.44662 -0.023536 0.018451 0.000768 9.50443 3.77332 6.44662 -0.023536 -0.018451 0.000768 7.19564 13.04430 6.66445 -0.001330 -0.009677 0.010060 7.19564 3.01130 6.66445 -0.001330 0.009677 0.010060 9.02950 14.68112 6.61092 0.002345 -0.012943 0.010855 9.02950 1.37448 6.61092 0.002345 0.012943 0.010855 3.94407 9.35212 6.38957 -0.002801 -0.003329 0.008307 3.94407 6.70348 6.38957 -0.002801 0.003329 0.008307 2.38853 11.24292 6.19275 0.014452 -0.007691 -0.014403 2.38853 4.81268 6.19275 0.014452 0.007691 -0.014403 8.42267 13.47671 4.63196 0.000516 -0.021258 -0.023381 8.42267 2.57889 4.63196 0.000516 0.021258 -0.023381 4.03896 10.78406 4.45904 -0.005553 0.007080 -0.020474 4.03896 5.27154 4.45904 -0.005553 -0.007080 -0.020474 1.47374 8.02780 7.13081 -0.006437 0.000000 0.007435 7.81372 10.48192 3.18441 -0.018200 -0.009079 -0.002973 7.81372 5.57368 3.18441 -0.018200 0.009079 -0.002973 2.09045 14.03603 7.10990 -0.003138 -0.002125 0.002282 2.09045 2.01957 7.10990 -0.003138 0.002125 0.002282 7.33190 10.12270 7.51397 0.014979 -0.003026 -0.005104 7.33190 5.93290 7.51397 0.014979 0.003026 -0.005104 0.80811 10.99557 4.00944 0.005892 -0.010794 0.006914 0.80811 5.06003 4.00944 0.005892 0.010794 0.006914 2.98337 11.99364 9.15748 0.003245 -0.006045 -0.002543 2.98337 4.06196 9.15748 0.003245 0.006045 -0.002543 7.74910 12.06930 9.43847 0.004044 -0.001947 -0.005665 7.74910 3.98630 9.43847 0.004044 0.001947 -0.005665 0.24547 13.24562 9.21224 -0.009741 -0.000948 0.006061 0.24547 2.80998 9.21224 -0.009741 0.000948 0.006061 7.77300 14.50755 9.37809 0.002917 -0.001573 0.000444 7.77300 1.54805 9.37809 0.002917 0.001573 0.000444 2.85682 9.56785 9.14587 0.001860 0.003227 -0.000871 2.85682 6.48775 9.14587 0.001860 -0.003227 -0.000871 5.00850 10.70479 9.42550 0.022412 -0.003550 -0.007264 5.00850 5.35081 9.42550 0.022412 0.003550 -0.007264 8.64120 13.33082 11.33940 0.004405 0.005462 -0.008832 8.64120 2.72478 11.33940 0.004405 -0.005462 -0.008832 3.36350 10.74133 11.23537 0.009564 -0.008797 -0.031918 3.36350 5.31427 11.23537 0.009564 0.008797 -0.031918 5.35946 8.02780 8.67370 -0.002819 0.000000 -0.002134 6.51202 0.00000 7.33174 -0.006932 0.000000 -0.003599 0.74136 0.00000 8.82216 0.012115 0.000000 0.014741 0.58388 2.95809 2.00624 0.001977 -0.003516 -0.001895 0.58388 13.09751 2.00624 0.001977 0.003516 -0.001895 5.28548 13.61891 8.71239 -0.004796 -0.005945 -0.012952 5.28548 2.43669 8.71239 -0.004796 0.005945 -0.012952 0.43165 10.39503 8.63710 -0.002181 0.002883 0.006451 0.43165 5.66057 8.63710 -0.002181 -0.002883 0.006451 7.28037 3.11959 2.07528 -0.009929 -0.008476 -0.005853 7.28037 12.93601 2.07528 -0.009929 0.008476 -0.005853 5.32986 0.00000 4.82375 0.008033 0.000000 -0.000776 0.89902 0.00000 11.40691 0.015657 0.000000 0.020620 1.23579 8.02780 6.19175 -0.004450 0.000000 -0.004656 0.64888 8.02780 7.64494 0.003651 0.000000 0.002321 6.96054 10.44592 2.64425 0.010675 0.000366 -0.000910 6.96054 5.60968 2.64425 0.010675 -0.000366 -0.000910 7.77263 9.76513 3.87943 0.007848 0.003490 -0.004920 7.77263 6.29047 3.87943 0.007848 -0.003490 -0.004920 2.38838 13.84376 6.19867 -0.001942 0.000419 0.000909 2.38838 2.21184 6.19867 -0.001942 -0.000419 0.000909 1.19989 14.45705 7.01283 0.004320 0.002011 -0.001677 1.19989 1.59855 7.01283 0.004320 -0.002011 -0.001677 8.28598 10.24475 7.73102 -0.004576 0.001059 -0.000189 8.28598 5.81085 7.73102 -0.004576 -0.001059 -0.000189 7.28777 9.68502 6.64334 0.005084 0.006637 0.005418 7.28777 6.37058 6.64334 0.005084 -0.006637 0.005418 0.80526 10.02233 3.85601 -0.000750 0.007656 -0.000776 0.80526 6.03327 3.85601 -0.000750 -0.007656 -0.000776 1.32057 11.15081 4.87029 -0.001471 0.004214 0.000510 1.32057 4.90479 4.87029 -0.001471 -0.004214 0.000510 5.48104 8.02780 9.63743 0.004440 0.000000 -0.011563 6.24289 8.02780 8.27566 -0.003622 0.000000 -0.000116 6.16099 0.00000 6.41623 0.000098 0.000000 0.002751 0.87526 0.00000 9.82266 -0.005740 0.000000 -0.008748 5.73778 0.00000 7.91861 0.000302 0.000000 0.001567 1.62463 0.00000 8.42527 -0.005385 0.000000 -0.002642 1.34245 2.59911 2.57568 -0.001991 0.001665 -0.000866 1.34245 13.45649 2.57568 -0.001991 -0.001665 -0.000866 0.31214 2.14632 1.49440 -0.003775 0.001241 -0.001416 0.31214 13.90928 1.49440 -0.003775 -0.001241 -0.001416 4.49802 13.40369 9.25716 -0.001265 -0.003951 0.002046 4.49802 2.65191 9.25716 -0.001265 0.003951 0.002046 6.00041 14.05596 9.24527 0.002866 0.000175 0.006990 6.00041 1.99964 9.24527 0.002866 -0.000175 0.006990 9.52124 10.70789 9.41430 0.006596 0.000193 -0.003333 9.52124 5.34771 9.41430 0.006596 -0.000193 -0.003333 1.27304 9.92871 8.97076 -0.001671 -0.001262 -0.000397 1.27304 6.12689 8.97076 -0.001671 0.001262 -0.000397 7.10580 2.17247 1.84587 0.002110 0.012742 0.006350 7.10580 13.88313 1.84587 0.002110 -0.012742 0.006350 6.72133 3.71427 1.51821 0.003747 -0.004021 0.005239 6.72133 12.34133 1.51821 0.003747 0.004021 0.005239 5.68318 0.00000 3.88860 -0.004215 0.000000 0.005028 0.04050 0.00000 11.86217 -0.015707 0.000000 -0.002665 4.35630 0.00000 4.73617 -0.009922 0.000000 0.000056 1.59259 0.00000 12.08344 -0.036343 0.000000 -0.023118 ----------------------------------------------------------------------------------- total drift: -0.046980 0.000000 0.002101 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4825086848 eV energy without entropy= -680.4825086848 energy(sigma->0) = -680.48250868 d Force = 0.6693363E-04[-0.824E-04, 0.216E-03] d Energy = 0.8089765E-04-0.140E-04 d Force =-0.3305824E+00[-0.330E+00,-0.331E+00] d Ewald =-0.3305825E+00 0.132E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.6226740E-04 (-0.6482940E-03) number of electron 559.9999996 magnetization augmentation part 34.9606078 magnetization free energy = -0.670953948484E+03 energy without entropy= -0.670953948484E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1344994E-04 (-0.1433507E-04) number of electron 559.9999996 magnetization augmentation part 34.9605942 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0064 1.0064 free energy = -0.670953961934E+03 energy without entropy= -0.670953961934E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) : 0.6024420E-06 (-0.1945278E-06) number of electron 559.9999996 magnetization augmentation part 34.9605942 magnetization free energy = -0.670953961332E+03 energy without entropy= -0.670953961332E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0978 2 -39.8098 3 -39.5823 4 -39.5823 5 -39.9204 6 -40.5837 7 -40.4919 8 -40.4919 9 -44.2091 10 -44.2091 11 -42.4102 12 -42.4102 13 -42.3412 14 -42.3799 15 -42.3203 16 -42.3203 17 -99.0810 18 -99.0810 19 -98.7318 20 -98.7318 21 -97.1061 22 -97.1061 23 -97.2291 24 -97.2291 25 -98.1576 26 -98.3694 27 -98.1867 28 -98.1867 29 -98.0992 30 -97.5053 31 -98.1266 32 -98.1266 33 -78.2769 34 -78.2769 35 -78.5346 36 -78.5346 37 -78.5269 38 -78.5269 39 -78.6905 40 -78.6905 41 -78.2791 42 -78.2791 43 -78.4118 44 -78.4118 45 -78.9730 46 -78.9730 47 -78.2585 48 -78.2585 49 -79.4005 50 -80.2977 51 -80.2977 52 -78.9231 53 -78.9231 54 -79.0076 55 -79.0076 56 -79.9900 57 -79.9900 58 -77.0364 59 -77.0364 60 -76.8802 61 -76.8802 62 -76.8342 63 -76.8342 64 -76.9914 65 -76.9914 66 -77.2199 67 -77.2199 68 -76.9472 69 -76.9472 70 -76.1864 71 -76.1864 72 -76.2937 73 -76.2937 74 -78.5374 75 -78.6500 76 -77.9788 77 -80.2108 78 -80.2108 79 -78.1349 80 -78.1349 81 -78.5460 82 -78.5460 83 -80.3661 84 -80.3661 85 -79.5778 86 -77.9141 87 -43.4571 88 -43.2315 89 -43.3098 90 -43.3098 91 -43.5240 92 -43.5240 93 -42.7829 94 -42.7829 95 -42.4285 96 -42.4285 97 -42.3900 98 -42.3900 99 -42.8940 100 -42.8940 101 -43.6390 102 -43.6390 103 -42.6448 104 -42.6448 105 -42.3554 106 -42.4916 107 -42.3610 108 -40.8459 109 -42.5900 110 -42.2726 111 -43.2208 112 -43.2208 113 -43.4007 114 -43.4007 115 -41.7114 116 -41.7114 117 -41.4477 118 -41.4477 119 -42.1722 120 -42.1722 121 -41.3528 122 -41.3528 123 -43.6868 124 -43.6868 125 -43.7823 126 -43.7823 127 -42.9084 128 -41.7051 129 -43.4528 130 -41.9888 E-fermi : -2.6575 XC(G=0): -3.8744 alpha+bet : -3.0568 Fermi energy: -2.6574722877 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7982 2.00000 2 -33.2987 2.00000 3 -33.2142 2.00000 4 -33.2141 2.00000 5 -32.6361 2.00000 6 -32.5366 2.00000 7 -32.3251 2.00000 8 -32.3246 2.00000 9 -27.5112 2.00000 10 -27.5041 2.00000 11 -27.1016 2.00000 12 -27.0934 2.00000 13 -25.5858 2.00000 14 -25.5795 2.00000 15 -25.4504 2.00000 16 -25.4448 2.00000 17 -24.9971 2.00000 18 -24.9952 2.00000 19 -24.7882 2.00000 20 -24.7851 2.00000 21 -24.7558 2.00000 22 -24.7539 2.00000 23 -24.5063 2.00000 24 -24.5046 2.00000 25 -24.2518 2.00000 26 -24.1174 2.00000 27 -23.7455 2.00000 28 -23.7153 2.00000 29 -23.6833 2.00000 30 -23.6676 2.00000 31 -23.4065 2.00000 32 -23.3555 2.00000 33 -23.3444 2.00000 34 -23.3112 2.00000 35 -23.3102 2.00000 36 -23.2612 2.00000 37 -23.1968 2.00000 38 -23.1803 2.00000 39 -23.1038 2.00000 40 -23.0966 2.00000 41 -23.0242 2.00000 42 -22.9647 2.00000 43 -22.8999 2.00000 44 -22.8828 2.00000 45 -22.8333 2.00000 46 -22.7665 2.00000 47 -22.7609 2.00000 48 -22.7426 2.00000 49 -22.7357 2.00000 50 -22.3868 2.00000 51 -21.5175 2.00000 52 -21.5066 2.00000 53 -21.4204 2.00000 54 -21.4154 2.00000 55 -21.3792 2.00000 56 -21.3587 2.00000 57 -21.3280 2.00000 58 -21.3133 2.00000 59 -21.2687 2.00000 60 -21.2564 2.00000 61 -21.2383 2.00000 62 -21.2251 2.00000 63 -17.9986 2.00000 64 -17.8883 2.00000 65 -17.8198 2.00000 66 -17.7783 2.00000 67 -17.7627 2.00000 68 -17.6708 2.00000 69 -17.6491 2.00000 70 -17.3161 2.00000 71 -17.2383 2.00000 72 -17.1727 2.00000 73 -17.1445 2.00000 74 -16.8259 2.00000 75 -16.7798 2.00000 76 -16.7573 2.00000 77 -16.7315 2.00000 78 -16.7161 2.00000 79 -16.7074 2.00000 80 -16.6439 2.00000 81 -16.6424 2.00000 82 -16.5389 2.00000 83 -16.1628 2.00000 84 -16.1519 2.00000 85 -16.0701 2.00000 86 -16.0643 2.00000 87 -16.0370 2.00000 88 -16.0186 2.00000 89 -15.8870 2.00000 90 -15.8697 2.00000 91 -15.8483 2.00000 92 -15.8401 2.00000 93 -15.8293 2.00000 94 -15.8240 2.00000 95 -13.4773 2.00000 96 -13.3207 2.00000 97 -13.1962 2.00000 98 -13.1153 2.00000 99 -12.9963 2.00000 100 -12.8194 2.00000 101 -12.6440 2.00000 102 -12.5480 2.00000 103 -12.4063 2.00000 104 -12.3580 2.00000 105 -12.2357 2.00000 106 -12.2220 2.00000 107 -12.1941 2.00000 108 -12.0408 2.00000 109 -11.8414 2.00000 110 -11.8373 2.00000 111 -11.7417 2.00000 112 -11.6754 2.00000 113 -11.6666 2.00000 114 -11.6024 2.00000 115 -11.5417 2.00000 116 -11.3452 2.00000 117 -11.3192 2.00000 118 -11.1663 2.00000 119 -11.0922 2.00000 120 -11.0250 2.00000 121 -10.9659 2.00000 122 -10.9545 2.00000 123 -10.8932 2.00000 124 -10.8456 2.00000 125 -10.7633 2.00000 126 -10.7533 2.00000 127 -10.7020 2.00000 128 -10.6591 2.00000 129 -10.5914 2.00000 130 -10.5857 2.00000 131 -10.4979 2.00000 132 -10.4075 2.00000 133 -10.3865 2.00000 134 -10.2067 2.00000 135 -10.1638 2.00000 136 -10.0988 2.00000 137 -10.0832 2.00000 138 -10.0484 2.00000 139 -9.9571 2.00000 140 -9.9248 2.00000 141 -9.6952 2.00000 142 -9.6583 2.00000 143 -9.5505 2.00000 144 -9.4222 2.00000 145 -9.3740 2.00000 146 -9.3725 2.00000 147 -9.3503 2.00000 148 -9.2786 2.00000 149 -9.2518 2.00000 150 -8.9901 2.00000 151 -8.9712 2.00000 152 -8.9106 2.00000 153 -8.8954 2.00000 154 -8.7085 2.00000 155 -8.4034 2.00000 156 -8.3633 2.00000 157 -8.3512 2.00000 158 -8.3232 2.00000 159 -8.2191 2.00000 160 -8.1660 2.00000 161 -8.0552 2.00000 162 -8.0083 2.00000 163 -7.9664 2.00000 164 -7.9030 2.00000 165 -7.8961 2.00000 166 -7.8385 2.00000 167 -7.8035 2.00000 168 -7.7708 2.00000 169 -7.7420 2.00000 170 -7.6685 2.00000 171 -7.6659 2.00000 172 -7.5825 2.00000 173 -7.5066 2.00000 174 -7.4527 2.00000 175 -7.4446 2.00000 176 -7.3336 2.00000 177 -7.3263 2.00000 178 -7.2868 2.00000 179 -7.2820 2.00000 180 -7.2440 2.00000 181 -7.2272 2.00000 182 -7.1982 2.00000 183 -7.1766 2.00000 184 -7.1084 2.00000 185 -7.0669 2.00000 186 -7.0658 2.00000 187 -7.0041 2.00000 188 -6.9815 2.00000 189 -6.9310 2.00000 190 -6.9071 2.00000 191 -6.8973 2.00000 192 -6.8363 2.00000 193 -6.7591 2.00000 194 -6.7029 2.00000 195 -6.6999 2.00000 196 -6.6458 2.00000 197 -6.6114 2.00000 198 -6.5362 2.00000 199 -6.4540 2.00000 200 -6.4402 2.00000 201 -6.4122 2.00000 202 -6.3414 2.00000 203 -6.2421 2.00000 204 -6.2213 2.00000 205 -6.1973 2.00000 206 -6.1271 2.00000 207 -6.1139 2.00000 208 -6.0866 2.00000 209 -6.0794 2.00000 210 -6.0627 2.00000 211 -6.0513 2.00000 212 -6.0240 2.00000 213 -6.0119 2.00000 214 -6.0097 2.00000 215 -6.0059 2.00000 216 -5.9739 2.00000 217 -5.9473 2.00000 218 -5.9352 2.00000 219 -5.9075 2.00000 220 -5.8848 2.00000 221 -5.8799 2.00000 222 -5.8767 2.00000 223 -5.8194 2.00000 224 -5.8081 2.00000 225 -5.7786 2.00000 226 -5.7784 2.00000 227 -5.7568 2.00000 228 -5.7331 2.00000 229 -5.6974 2.00000 230 -5.6861 2.00000 231 -5.6556 2.00000 232 -5.6385 2.00000 233 -5.6272 2.00000 234 -5.5417 2.00000 235 -5.5234 2.00000 236 -5.4658 2.00000 237 -5.4179 2.00000 238 -5.3176 2.00000 239 -5.2913 2.00000 240 -5.2582 2.00000 241 -5.2179 2.00000 242 -5.1899 2.00000 243 -5.1590 2.00000 244 -5.1506 2.00000 245 -5.1354 2.00000 246 -5.1026 2.00000 247 -5.0920 2.00000 248 -5.0836 2.00000 249 -5.0633 2.00000 250 -5.0426 2.00000 251 -5.0209 2.00000 252 -5.0149 2.00000 253 -5.0021 2.00000 254 -4.9897 2.00000 255 -4.9675 2.00000 256 -4.9285 2.00000 257 -4.8788 2.00000 258 -4.8267 2.00000 259 -4.8105 2.00000 260 -4.7884 2.00000 261 -4.7875 2.00000 262 -4.7411 2.00000 263 -4.7313 2.00000 264 -4.7052 2.00000 265 -4.6812 2.00000 266 -4.5782 2.00000 267 -4.4588 2.00000 268 -4.3188 2.00000 269 -3.9157 2.00000 270 -3.7440 2.00000 271 -3.6062 2.00000 272 -3.4674 2.00000 273 -3.1572 2.00000 274 -3.1025 2.00000 275 -3.0968 2.00000 276 -3.0699 2.00000 277 -3.0268 2.00000 278 -2.9455 2.00000 279 -2.9213 2.00000 280 -2.9013 2.00000 281 -0.5607 0.00000 282 0.2214 0.00000 283 0.2587 0.00000 284 0.6968 0.00000 285 1.1238 0.00000 286 1.1823 0.00000 287 1.1993 0.00000 288 1.3664 0.00000 289 1.4654 0.00000 290 1.5494 0.00000 291 1.7360 0.00000 292 1.7616 0.00000 293 1.8136 0.00000 294 1.8558 0.00000 295 1.9837 0.00000 296 2.0517 0.00000 297 2.0933 0.00000 298 2.1843 0.00000 299 2.2384 0.00000 300 2.2624 0.00000 301 2.3564 0.00000 302 2.3863 0.00000 303 2.4394 0.00000 304 2.4798 0.00000 305 2.5835 0.00000 306 2.6357 0.00000 307 2.7023 0.00000 308 2.7808 0.00000 309 2.7923 0.00000 310 2.8036 0.00000 311 2.8577 0.00000 312 2.8776 0.00000 313 2.9127 0.00000 314 2.9644 0.00000 315 3.0567 0.00000 316 3.0579 0.00000 317 3.1421 0.00000 318 3.1710 0.00000 319 3.1883 0.00000 320 3.1991 0.00000 321 3.2897 0.00000 322 3.2926 0.00000 323 3.3392 0.00000 324 3.3798 0.00000 325 3.4239 0.00000 326 3.4291 0.00000 327 3.5061 0.00000 328 3.5121 0.00000 329 3.5518 0.00000 330 3.5523 0.00000 331 3.6103 0.00000 332 3.6733 0.00000 333 3.6740 0.00000 334 3.7258 0.00000 335 3.7277 0.00000 336 3.7573 0.00000 337 3.7902 0.00000 338 3.8347 0.00000 339 3.8824 0.00000 340 3.8929 0.00000 341 3.9388 0.00000 342 3.9457 0.00000 343 3.9833 0.00000 344 4.0177 0.00000 345 4.0294 0.00000 346 4.0518 0.00000 347 4.0555 0.00000 348 4.0894 0.00000 349 4.1307 0.00000 350 4.1432 0.00000 351 4.1735 0.00000 352 4.1822 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7982 2.00000 2 -33.2987 2.00000 3 -33.2142 2.00000 4 -33.2141 2.00000 5 -32.6361 2.00000 6 -32.5366 2.00000 7 -32.3251 2.00000 8 -32.3246 2.00000 9 -27.5112 2.00000 10 -27.5040 2.00000 11 -27.1018 2.00000 12 -27.0936 2.00000 13 -25.5852 2.00000 14 -25.5789 2.00000 15 -25.4511 2.00000 16 -25.4454 2.00000 17 -24.9972 2.00000 18 -24.9953 2.00000 19 -24.7882 2.00000 20 -24.7851 2.00000 21 -24.7558 2.00000 22 -24.7540 2.00000 23 -24.5059 2.00000 24 -24.5042 2.00000 25 -24.2518 2.00000 26 -24.1175 2.00000 27 -23.7449 2.00000 28 -23.7147 2.00000 29 -23.6857 2.00000 30 -23.6694 2.00000 31 -23.4058 2.00000 32 -23.3545 2.00000 33 -23.3420 2.00000 34 -23.3119 2.00000 35 -23.3092 2.00000 36 -23.2608 2.00000 37 -23.1970 2.00000 38 -23.1806 2.00000 39 -23.1014 2.00000 40 -23.0954 2.00000 41 -23.0243 2.00000 42 -22.9658 2.00000 43 -22.9024 2.00000 44 -22.8844 2.00000 45 -22.8332 2.00000 46 -22.7659 2.00000 47 -22.7602 2.00000 48 -22.7436 2.00000 49 -22.7366 2.00000 50 -22.3868 2.00000 51 -21.5150 2.00000 52 -21.5043 2.00000 53 -21.4106 2.00000 54 -21.4082 2.00000 55 -21.3805 2.00000 56 -21.3567 2.00000 57 -21.3377 2.00000 58 -21.3230 2.00000 59 -21.2701 2.00000 60 -21.2582 2.00000 61 -21.2383 2.00000 62 -21.2251 2.00000 63 -18.0017 2.00000 64 -17.8883 2.00000 65 -17.8199 2.00000 66 -17.7724 2.00000 67 -17.7631 2.00000 68 -17.6817 2.00000 69 -17.6545 2.00000 70 -17.3158 2.00000 71 -17.2380 2.00000 72 -17.1444 2.00000 73 -17.1403 2.00000 74 -16.8258 2.00000 75 -16.7796 2.00000 76 -16.7573 2.00000 77 -16.7308 2.00000 78 -16.7163 2.00000 79 -16.7091 2.00000 80 -16.6428 2.00000 81 -16.6417 2.00000 82 -16.5593 2.00000 83 -16.1619 2.00000 84 -16.1525 2.00000 85 -16.0703 2.00000 86 -16.0658 2.00000 87 -16.0376 2.00000 88 -16.0185 2.00000 89 -15.8862 2.00000 90 -15.8701 2.00000 91 -15.8482 2.00000 92 -15.8382 2.00000 93 -15.8300 2.00000 94 -15.8241 2.00000 95 -13.4276 2.00000 96 -13.2693 2.00000 97 -13.1874 2.00000 98 -13.1211 2.00000 99 -13.0560 2.00000 100 -12.9030 2.00000 101 -12.6403 2.00000 102 -12.5474 2.00000 103 -12.4030 2.00000 104 -12.3554 2.00000 105 -12.2376 2.00000 106 -12.2218 2.00000 107 -12.1950 2.00000 108 -12.0384 2.00000 109 -11.8754 2.00000 110 -11.8637 2.00000 111 -11.7582 2.00000 112 -11.6617 2.00000 113 -11.6303 2.00000 114 -11.5311 2.00000 115 -11.5259 2.00000 116 -11.3354 2.00000 117 -11.3253 2.00000 118 -11.1944 2.00000 119 -11.1027 2.00000 120 -11.0649 2.00000 121 -10.9363 2.00000 122 -10.9067 2.00000 123 -10.9029 2.00000 124 -10.8512 2.00000 125 -10.7958 2.00000 126 -10.7944 2.00000 127 -10.7403 2.00000 128 -10.6588 2.00000 129 -10.5800 2.00000 130 -10.5711 2.00000 131 -10.4415 2.00000 132 -10.4107 2.00000 133 -10.3733 2.00000 134 -10.1717 2.00000 135 -10.1589 2.00000 136 -10.0940 2.00000 137 -10.0883 2.00000 138 -10.0511 2.00000 139 -9.9698 2.00000 140 -9.9202 2.00000 141 -9.7148 2.00000 142 -9.6813 2.00000 143 -9.5605 2.00000 144 -9.4252 2.00000 145 -9.4100 2.00000 146 -9.3552 2.00000 147 -9.3234 2.00000 148 -9.2773 2.00000 149 -9.1392 2.00000 150 -9.0400 2.00000 151 -8.9827 2.00000 152 -8.9498 2.00000 153 -8.8887 2.00000 154 -8.6839 2.00000 155 -8.4522 2.00000 156 -8.4118 2.00000 157 -8.3735 2.00000 158 -8.3023 2.00000 159 -8.2128 2.00000 160 -8.1626 2.00000 161 -7.9923 2.00000 162 -7.9889 2.00000 163 -7.9631 2.00000 164 -7.9578 2.00000 165 -7.9189 2.00000 166 -7.8398 2.00000 167 -7.7693 2.00000 168 -7.7630 2.00000 169 -7.7323 2.00000 170 -7.6474 2.00000 171 -7.6407 2.00000 172 -7.5702 2.00000 173 -7.4957 2.00000 174 -7.4862 2.00000 175 -7.4729 2.00000 176 -7.4095 2.00000 177 -7.3908 2.00000 178 -7.2842 2.00000 179 -7.2343 2.00000 180 -7.2150 2.00000 181 -7.1739 2.00000 182 -7.1566 2.00000 183 -7.1202 2.00000 184 -7.0840 2.00000 185 -7.0584 2.00000 186 -7.0476 2.00000 187 -7.0269 2.00000 188 -6.9408 2.00000 189 -6.9381 2.00000 190 -6.8870 2.00000 191 -6.8858 2.00000 192 -6.8207 2.00000 193 -6.8201 2.00000 194 -6.7193 2.00000 195 -6.7168 2.00000 196 -6.6917 2.00000 197 -6.6654 2.00000 198 -6.5331 2.00000 199 -6.4461 2.00000 200 -6.4111 2.00000 201 -6.3550 2.00000 202 -6.3113 2.00000 203 -6.2771 2.00000 204 -6.2215 2.00000 205 -6.1908 2.00000 206 -6.1473 2.00000 207 -6.1094 2.00000 208 -6.0836 2.00000 209 -6.0503 2.00000 210 -6.0492 2.00000 211 -6.0296 2.00000 212 -6.0244 2.00000 213 -6.0178 2.00000 214 -6.0013 2.00000 215 -5.9906 2.00000 216 -5.9894 2.00000 217 -5.9737 2.00000 218 -5.9560 2.00000 219 -5.9211 2.00000 220 -5.9112 2.00000 221 -5.8668 2.00000 222 -5.8663 2.00000 223 -5.8493 2.00000 224 -5.8074 2.00000 225 -5.7917 2.00000 226 -5.7769 2.00000 227 -5.7625 2.00000 228 -5.7496 2.00000 229 -5.7084 2.00000 230 -5.6899 2.00000 231 -5.6801 2.00000 232 -5.6272 2.00000 233 -5.6148 2.00000 234 -5.5041 2.00000 235 -5.4918 2.00000 236 -5.4616 2.00000 237 -5.4034 2.00000 238 -5.3412 2.00000 239 -5.2807 2.00000 240 -5.2745 2.00000 241 -5.1992 2.00000 242 -5.1933 2.00000 243 -5.1713 2.00000 244 -5.1562 2.00000 245 -5.1537 2.00000 246 -5.1174 2.00000 247 -5.1170 2.00000 248 -5.1002 2.00000 249 -5.0817 2.00000 250 -5.0513 2.00000 251 -5.0483 2.00000 252 -5.0182 2.00000 253 -5.0164 2.00000 254 -4.9628 2.00000 255 -4.9249 2.00000 256 -4.9161 2.00000 257 -4.8846 2.00000 258 -4.8769 2.00000 259 -4.8207 2.00000 260 -4.8004 2.00000 261 -4.7776 2.00000 262 -4.7484 2.00000 263 -4.7328 2.00000 264 -4.7087 2.00000 265 -4.6891 2.00000 266 -4.5750 2.00000 267 -4.4575 2.00000 268 -4.3214 2.00000 269 -3.8692 2.00000 270 -3.7051 2.00000 271 -3.6454 2.00000 272 -3.5065 2.00000 273 -3.1595 2.00000 274 -3.1004 2.00000 275 -3.0995 2.00000 276 -3.0746 2.00000 277 -3.0085 2.00000 278 -2.9358 2.00000 279 -2.9347 2.00000 280 -2.9115 2.00000 281 -0.0684 0.00000 282 -0.0382 0.00000 283 0.5469 0.00000 284 0.7205 0.00000 285 0.7522 0.00000 286 0.9026 0.00000 287 0.9277 0.00000 288 1.2267 0.00000 289 1.6141 0.00000 290 1.7080 0.00000 291 1.7285 0.00000 292 1.7768 0.00000 293 1.8693 0.00000 294 1.8961 0.00000 295 1.9835 0.00000 296 2.0825 0.00000 297 2.1222 0.00000 298 2.1479 0.00000 299 2.2293 0.00000 300 2.3554 0.00000 301 2.3749 0.00000 302 2.4280 0.00000 303 2.5141 0.00000 304 2.5605 0.00000 305 2.5896 0.00000 306 2.6393 0.00000 307 2.6916 0.00000 308 2.6993 0.00000 309 2.7773 0.00000 310 2.8017 0.00000 311 2.8344 0.00000 312 2.8958 0.00000 313 2.9217 0.00000 314 3.0044 0.00000 315 3.0316 0.00000 316 3.0983 0.00000 317 3.1701 0.00000 318 3.1773 0.00000 319 3.2187 0.00000 320 3.2356 0.00000 321 3.2377 0.00000 322 3.2608 0.00000 323 3.2845 0.00000 324 3.3648 0.00000 325 3.3933 0.00000 326 3.4280 0.00000 327 3.4580 0.00000 328 3.4806 0.00000 329 3.5353 0.00000 330 3.5928 0.00000 331 3.6053 0.00000 332 3.6514 0.00000 333 3.6640 0.00000 334 3.7321 0.00000 335 3.7532 0.00000 336 3.7575 0.00000 337 3.7792 0.00000 338 3.8023 0.00000 339 3.8058 0.00000 340 3.8158 0.00000 341 3.8704 0.00000 342 3.9019 0.00000 343 3.9096 0.00000 344 3.9360 0.00000 345 3.9703 0.00000 346 4.0474 0.00000 347 4.0483 0.00000 348 4.0802 0.00000 349 4.1111 0.00000 350 4.1175 0.00000 351 4.1665 0.00000 352 4.1708 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.522 -1.095 -0.000 0.001 -0.001 -0.000 0.001 -0.001 -1.095 -1.336 -0.000 0.003 -0.001 -0.000 0.003 -0.001 -0.000 -0.000 -18.262 0.000 -0.000 -17.962 0.000 -0.000 0.001 0.003 0.000 -18.267 0.007 0.000 -17.967 0.007 -0.001 -0.001 -0.000 0.007 -18.259 -0.000 0.007 -17.960 -0.000 -0.000 -17.962 0.000 -0.000 -17.661 0.000 -0.000 0.001 0.003 0.000 -17.967 0.007 0.000 -17.666 0.007 -0.001 -0.001 -0.000 0.007 -17.960 -0.000 0.007 -17.658 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 0.000 0.000 0.002 -0.000 -0.000 0.002 -0.000 -0.000 -0.003 -0.001 0.000 0.003 0.001 0.000 0.003 0.001 0.006 0.001 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.021 0.000 -0.048 0.021 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.195 0.000 -0.224 0.088 0.000 0.190 -0.074 0.000 0.000 -0.009 0.008 0.001 0.000 0.000 3.148 0.000 0.000 -1.135 0.000 0.000 0.056 -0.040 0.000 0.000 0.000 0.047 -0.224 0.000 2.595 0.368 0.000 -0.650 -0.296 0.000 0.000 -0.037 0.005 0.008 -0.021 0.088 0.000 0.368 3.169 0.000 -0.296 -1.137 0.000 0.000 -0.015 -0.026 -0.026 0.000 0.000 -1.135 0.000 0.000 1.134 0.000 0.000 -0.049 0.032 0.000 0.000 0.000 -0.048 0.190 0.000 -0.650 -0.296 0.000 0.713 0.226 0.000 0.000 0.029 -0.003 -0.007 0.021 -0.074 0.000 -0.296 -1.137 0.000 0.226 1.115 0.000 0.000 0.012 0.020 0.025 0.000 0.000 0.056 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.040 0.000 0.000 0.032 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.009 0.000 -0.037 -0.015 0.000 0.029 0.012 0.000 0.000 0.005 -0.001 -0.001 -0.004 0.008 0.000 0.005 -0.026 0.000 -0.003 0.020 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.008 -0.026 0.000 -0.007 0.025 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130475 Edisp (eV): -9.52855 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127402.81561126720.48950************ 0.00000 0.00000 710.08483 Hartree136410.26886136412.44633************ -0.00000 -0.00000 440.26499 E(xc) -2505.56874 -2509.39989 -2506.56287 0.00000 0.00000 2.13878 Local ************************254697.92448 0.00000 0.00000 -1100.61162 n-local -683.06908 -691.87749 -680.63299 0.00000 0.00000 -2.81354 augment 154.45899 170.03654 155.95939 -0.00000 -0.00000 -2.63484 Kinetic 10155.78138 10374.28482 10178.32874 -0.00000 -0.00000 -46.81106 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.70937 -11.19767 -8.36122 -0.00000 -0.00000 0.41140 ------------------------------------------------------------------------------------- Total -5.56950 -5.91194 -3.75459 0.00000 0.00000 0.02893 in kB -2.31530 -2.45765 -1.56082 0.00000 0.00000 0.01203 external pressure = -2.11 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.602E+02 0.991E-12 0.134E+04 0.596E+02 -.133E-13 -.133E+04 0.576E+00 0.000E+00 -.136E+01 -.480E-03 -.160E-11 -.207E-03 -.512E+02 0.428E-11 0.874E+03 0.506E+02 -.995E-14 -.871E+03 0.539E+00 0.000E+00 -.318E+01 0.275E-03 -.392E-11 0.714E-03 0.866E+02 -.658E+02 0.667E+03 -.868E+02 0.653E+02 -.664E+03 0.108E+00 0.423E+00 -.240E+01 -.423E-03 0.115E-02 0.265E-03 0.866E+02 0.658E+02 0.667E+03 -.868E+02 -.653E+02 -.664E+03 0.108E+00 -.423E+00 -.240E+01 -.423E-03 -.115E-02 0.265E-03 -.827E+02 -.236E-11 0.774E+03 0.823E+02 -.258E-13 -.774E+03 0.334E+00 0.000E+00 -.613E+00 -.616E-04 -.329E-12 0.329E-03 -.605E+02 0.323E-11 0.135E+04 0.592E+02 -.800E-14 -.134E+04 0.130E+01 0.000E+00 -.255E+01 -.343E-03 -.633E-12 0.204E-03 -.605E+01 -.440E+02 0.135E+04 0.719E+01 0.445E+02 -.135E+04 -.105E+01 -.441E+00 -.307E+01 -.817E-03 -.506E-03 0.392E-03 -.605E+01 0.440E+02 0.135E+04 0.719E+01 -.445E+02 -.135E+04 -.105E+01 0.441E+00 -.307E+01 -.817E-03 0.506E-03 0.392E-03 -.458E+01 0.211E+02 0.230E+03 0.430E+01 -.204E+02 -.229E+03 0.288E+00 -.616E+00 -.106E+01 0.165E-03 -.121E-03 -.703E-04 -.458E+01 -.211E+02 0.230E+03 0.430E+01 0.204E+02 -.229E+03 0.288E+00 0.616E+00 -.106E+01 0.165E-03 0.121E-03 -.703E-04 -.140E+02 0.618E+01 -.130E+03 0.140E+02 -.557E+01 0.132E+03 0.711E-01 -.605E+00 -.189E+01 -.105E-03 -.603E-04 -.241E-03 -.140E+02 -.618E+01 -.130E+03 0.140E+02 0.557E+01 0.132E+03 0.711E-01 0.605E+00 -.189E+01 -.105E-03 0.603E-04 -.241E-03 0.112E+02 0.128E-12 -.151E+03 -.116E+02 -.999E-15 0.153E+03 0.318E+00 0.000E+00 -.151E+01 0.294E-04 0.287E-12 0.349E-04 0.540E+01 0.108E-11 -.135E+03 -.504E+01 -.135E-14 0.137E+03 -.365E+00 0.000E+00 -.119E+01 -.154E-03 -.501E-12 -.145E-03 -.671E+00 0.199E+02 -.151E+03 0.411E+00 -.198E+02 0.153E+03 0.244E+00 -.149E+00 -.187E+01 0.141E-03 0.117E-03 -.105E-03 -.671E+00 -.199E+02 -.151E+03 0.411E+00 0.198E+02 0.153E+03 0.244E+00 0.149E+00 -.187E+01 0.141E-03 -.117E-03 -.105E-03 0.570E+01 0.275E+02 0.780E+02 -.593E+01 -.295E+02 -.740E+02 0.264E+00 0.201E+01 -.410E+01 0.567E-03 0.435E-03 -.393E-03 0.570E+01 -.275E+02 0.780E+02 -.593E+01 0.295E+02 -.740E+02 0.264E+00 -.201E+01 -.410E+01 0.567E-03 -.435E-03 -.393E-03 -.281E+01 0.131E+02 0.109E+03 0.413E+01 -.137E+02 -.109E+03 -.132E+01 0.676E+00 -.534E+00 0.276E-03 -.478E-03 -.138E-03 -.281E+01 -.131E+02 0.109E+03 0.413E+01 0.137E+02 -.109E+03 -.132E+01 -.676E+00 -.534E+00 0.276E-03 0.478E-03 -.138E-03 0.220E+02 0.433E+02 -.859E+03 -.205E+02 -.438E+02 0.866E+03 -.161E+01 0.502E+00 -.687E+01 -.504E-04 0.675E-03 0.673E-03 0.220E+02 -.433E+02 -.859E+03 -.205E+02 0.438E+02 0.866E+03 -.161E+01 -.502E+00 -.687E+01 -.504E-04 -.675E-03 0.673E-03 -.837E+01 0.161E+02 -.845E+03 0.917E+01 -.148E+02 0.853E+03 -.848E+00 -.131E+01 -.773E+01 -.386E-03 -.522E-03 0.217E-03 -.837E+01 -.161E+02 -.845E+03 0.917E+01 0.148E+02 0.853E+03 -.848E+00 0.131E+01 -.773E+01 -.386E-03 0.522E-03 0.217E-03 0.113E+02 -.334E-11 0.866E+03 -.111E+02 -.107E-13 -.866E+03 -.161E+00 0.000E+00 0.129E+00 -.172E-03 -.150E-11 0.140E-02 -.631E+02 -.812E-11 0.288E+03 0.632E+02 -.978E-14 -.287E+03 -.115E+00 0.000E+00 -.775E+00 0.224E-02 -.207E-11 -.781E-03 -.489E+02 -.546E+02 0.622E+03 0.493E+02 0.549E+02 -.621E+03 -.338E+00 -.231E+00 -.694E+00 -.110E-02 -.533E-03 -.934E-04 -.489E+02 0.546E+02 0.622E+03 0.493E+02 -.549E+02 -.621E+03 -.338E+00 0.231E+00 -.694E+00 -.110E-02 0.533E-03 -.934E-04 0.128E+02 -.103E-11 0.100E+04 -.123E+02 0.107E-13 -.100E+04 -.615E+00 0.000E+00 0.567E+00 0.353E-03 0.962E-12 0.222E-03 0.282E+02 0.702E-11 0.110E+04 -.287E+02 -.399E-14 -.110E+04 0.561E+00 0.000E+00 0.621E+00 -.131E-02 0.355E-12 -.170E-02 0.485E+02 -.325E+02 0.110E+04 -.491E+02 0.328E+02 -.110E+04 0.533E+00 -.405E+00 0.103E+01 0.497E-03 0.154E-02 -.132E-02 0.485E+02 0.325E+02 0.110E+04 -.491E+02 -.328E+02 -.110E+04 0.533E+00 0.405E+00 0.103E+01 0.497E-03 -.154E-02 -.132E-02 -.146E+03 -.133E+03 -.143E+03 0.173E+03 0.161E+03 0.161E+03 -.264E+02 -.280E+02 -.184E+02 0.426E-03 -.503E-02 -.115E-02 -.146E+03 0.133E+03 -.143E+03 0.173E+03 -.161E+03 0.161E+03 -.264E+02 0.280E+02 -.184E+02 0.426E-03 0.503E-02 -.115E-02 -.129E+03 0.245E+03 -.301E+02 0.156E+03 -.280E+03 0.359E+02 -.273E+02 0.357E+02 -.578E+01 0.268E-02 -.441E-03 -.552E-03 -.129E+03 -.245E+03 -.301E+02 0.156E+03 0.280E+03 0.359E+02 -.273E+02 -.357E+02 -.578E+01 0.268E-02 0.441E-03 -.552E-03 0.234E+03 0.658E+02 -.131E+03 -.276E+03 -.727E+02 0.147E+03 0.425E+02 0.683E+01 -.160E+02 0.875E-03 0.242E-03 0.449E-03 0.234E+03 -.658E+02 -.131E+03 -.276E+03 0.727E+02 0.147E+03 0.425E+02 -.683E+01 -.160E+02 0.875E-03 -.242E-03 0.449E-03 -.878E+02 -.200E+03 -.844E+02 0.102E+03 0.238E+03 0.958E+02 -.138E+02 -.382E+02 -.115E+02 0.106E-02 0.961E-03 -.766E-03 -.878E+02 0.200E+03 -.844E+02 0.102E+03 -.238E+03 0.958E+02 -.138E+02 0.382E+02 -.115E+02 0.106E-02 -.961E-03 -.766E-03 -.535E+02 0.216E+03 -.566E+02 0.602E+02 -.256E+03 0.677E+02 -.667E+01 0.403E+02 -.111E+02 -.203E-02 0.868E-03 -.275E-02 -.535E+02 -.216E+03 -.566E+02 0.602E+02 0.256E+03 0.677E+02 -.667E+01 -.403E+02 -.111E+02 -.203E-02 -.868E-03 -.275E-02 0.199E+03 -.397E+02 0.110E+02 -.236E+03 0.524E+02 -.385E+01 0.371E+02 -.127E+02 -.717E+01 -.119E-02 0.195E-02 0.155E-02 0.199E+03 0.397E+02 0.110E+02 -.236E+03 -.524E+02 -.385E+01 0.371E+02 0.127E+02 -.717E+01 -.119E-02 -.195E-02 0.155E-02 0.168E+02 -.184E+02 0.611E+03 -.221E+02 0.288E+02 -.644E+03 0.529E+01 -.104E+02 0.329E+02 0.143E-03 0.571E-03 0.324E-02 0.168E+02 0.184E+02 0.611E+03 -.221E+02 -.288E+02 -.644E+03 0.529E+01 0.104E+02 0.329E+02 0.143E-03 -.571E-03 0.324E-02 -.693E+02 0.172E+02 0.654E+03 0.773E+02 -.160E+02 -.695E+03 -.801E+01 -.118E+01 0.413E+02 0.337E-03 -.176E-05 0.536E-02 -.693E+02 -.172E+02 0.654E+03 0.773E+02 0.160E+02 -.695E+03 -.801E+01 0.118E+01 0.413E+02 0.337E-03 0.176E-05 0.536E-02 0.128E+03 -.214E-11 -.170E+03 -.915E+02 -.906E-14 0.185E+03 -.366E+02 0.000E+00 -.153E+02 -.266E-02 -.182E-11 0.113E-02 -.373E+02 0.430E+02 0.630E+03 0.597E+02 -.259E+02 -.636E+03 -.225E+02 -.171E+02 0.599E+01 0.845E-02 -.245E-02 -.363E-02 -.373E+02 -.430E+02 0.630E+03 0.597E+02 0.259E+02 -.636E+03 -.225E+02 0.171E+02 0.599E+01 0.845E-02 0.245E-02 -.363E-02 -.188E+03 -.112E+03 -.224E+03 0.211E+03 0.110E+03 0.260E+03 -.226E+02 0.235E+01 -.365E+02 0.119E-02 0.984E-03 -.730E-03 -.188E+03 0.112E+03 -.224E+03 0.211E+03 -.110E+03 0.260E+03 -.226E+02 -.235E+01 -.365E+02 0.119E-02 -.984E-03 -.730E-03 -.173E+02 0.157E+03 -.307E+03 -.118E+02 -.150E+03 0.332E+03 0.291E+02 -.722E+01 -.249E+02 0.677E-02 -.182E-03 0.156E-02 -.173E+02 -.157E+03 -.307E+03 -.118E+02 0.150E+03 0.332E+03 0.291E+02 0.722E+01 -.249E+02 0.677E-02 0.182E-03 0.156E-02 0.487E+02 0.676E+02 0.539E+03 -.589E+02 -.429E+02 -.555E+03 0.102E+02 -.248E+02 0.160E+02 -.128E-02 0.239E-02 -.118E-02 0.487E+02 -.676E+02 0.539E+03 -.589E+02 0.429E+02 -.555E+03 0.102E+02 0.248E+02 0.160E+02 -.128E-02 -.239E-02 -.118E-02 0.721E+02 -.250E+03 -.644E+03 -.821E+02 0.284E+03 0.632E+03 0.100E+02 -.343E+02 0.119E+02 -.113E-03 -.450E-03 0.154E-02 0.721E+02 0.250E+03 -.644E+03 -.821E+02 -.284E+03 0.632E+03 0.100E+02 0.343E+02 0.119E+02 -.113E-03 0.450E-03 0.154E-02 0.133E+03 0.288E+03 -.750E+03 -.149E+03 -.321E+03 0.744E+03 0.161E+02 0.336E+02 0.604E+01 -.141E-02 -.137E-02 0.121E-02 0.133E+03 -.288E+03 -.750E+03 -.149E+03 0.321E+03 0.744E+03 0.161E+02 -.336E+02 0.604E+01 -.141E-02 0.137E-02 0.121E-02 -.263E+03 0.219E+02 -.655E+03 0.299E+03 -.170E+02 0.641E+03 -.361E+02 -.498E+01 0.133E+02 0.233E-02 -.489E-03 0.186E-03 -.263E+03 -.219E+02 -.655E+03 0.299E+03 0.170E+02 0.641E+03 -.361E+02 0.498E+01 0.133E+02 0.233E-02 0.489E-03 0.186E-03 0.187E+03 -.196E+03 -.720E+03 -.208E+03 0.224E+03 0.711E+03 0.210E+02 -.278E+02 0.846E+01 -.106E-02 0.321E-02 -.427E-03 0.187E+03 0.196E+03 -.720E+03 -.208E+03 -.224E+03 0.711E+03 0.210E+02 0.278E+02 0.846E+01 -.106E-02 -.321E-02 -.427E-03 0.130E+03 0.221E+03 -.658E+03 -.147E+03 -.247E+03 0.647E+03 0.168E+02 0.265E+02 0.110E+02 -.864E-04 -.201E-02 -.193E-02 0.130E+03 -.221E+03 -.658E+03 -.147E+03 0.247E+03 0.647E+03 0.168E+02 -.265E+02 0.110E+02 -.864E-04 0.201E-02 -.193E-02 -.280E+03 0.569E+02 -.750E+03 0.320E+03 -.643E+02 0.746E+03 -.402E+02 0.745E+01 0.479E+01 -.248E-02 -.412E-03 0.129E-02 -.280E+03 -.569E+02 -.750E+03 0.320E+03 0.643E+02 0.746E+03 -.402E+02 -.745E+01 0.479E+01 -.248E-02 0.412E-03 0.129E-02 0.146E+01 0.487E+02 -.125E+04 0.296E+01 -.474E+02 0.131E+04 -.442E+01 -.130E+01 -.531E+02 -.623E-03 0.235E-02 -.263E-03 0.146E+01 -.487E+02 -.125E+04 0.296E+01 0.474E+02 0.131E+04 -.442E+01 0.130E+01 -.531E+02 -.623E-03 -.235E-02 -.263E-03 0.350E+02 0.196E+02 -.125E+04 -.427E+02 -.203E+02 0.130E+04 0.774E+01 0.668E+00 -.536E+02 -.700E-03 -.312E-02 0.371E-02 0.350E+02 -.196E+02 -.125E+04 -.427E+02 0.203E+02 0.130E+04 0.774E+01 -.668E+00 -.536E+02 -.700E-03 0.312E-02 0.371E-02 -.126E+03 0.106E-11 -.586E+03 0.950E+02 0.339E-14 0.568E+03 0.314E+02 0.000E+00 0.180E+02 0.165E-02 -.190E-11 -.771E-02 0.138E+03 0.110E-11 -.260E+03 -.103E+03 -.222E-14 0.268E+03 -.356E+02 0.000E+00 -.837E+01 0.845E-03 0.911E-12 0.384E-03 -.147E+03 -.173E-11 -.569E+03 0.117E+03 -.212E-13 0.558E+03 0.304E+02 0.000E+00 0.112E+02 -.231E-02 0.132E-11 -.736E-03 -.129E+01 -.645E+02 0.901E+03 -.687E+01 0.969E+02 -.907E+03 0.818E+01 -.324E+02 0.574E+01 -.263E-02 0.263E-03 -.896E-03 -.129E+01 0.645E+02 0.901E+03 -.687E+01 -.969E+02 -.907E+03 0.818E+01 0.324E+02 0.574E+01 -.263E-02 -.263E-03 -.896E-03 0.122E+03 -.129E+03 -.567E+03 -.121E+03 0.128E+03 0.529E+03 -.113E+01 0.113E+01 0.383E+02 0.148E-03 -.316E-02 -.223E-03 0.122E+03 0.129E+03 -.567E+03 -.121E+03 -.128E+03 0.529E+03 -.113E+01 -.113E+01 0.383E+02 0.148E-03 0.316E-02 -.223E-03 0.101E+03 0.165E+03 -.546E+03 -.109E+03 -.166E+03 0.511E+03 0.803E+01 0.116E+01 0.353E+02 0.426E-03 0.110E-02 0.663E-03 0.101E+03 -.165E+03 -.546E+03 -.109E+03 0.166E+03 0.511E+03 0.803E+01 -.116E+01 0.353E+02 0.426E-03 -.110E-02 0.663E-03 0.151E+02 0.618E+01 0.862E+03 0.567E+01 0.357E+01 -.838E+03 -.208E+02 -.975E+01 -.241E+02 -.256E-03 0.831E-04 0.537E-03 0.151E+02 -.618E+01 0.862E+03 0.567E+01 -.357E+01 -.838E+03 -.208E+02 0.975E+01 -.241E+02 -.256E-03 -.831E-04 0.537E-03 0.614E+02 -.147E-11 0.274E+03 -.384E+02 -.244E-13 -.242E+03 -.230E+02 0.000E+00 -.320E+02 -.388E-02 0.182E-11 0.289E-02 -.135E+03 0.220E-11 -.948E+03 0.140E+03 -.172E-13 0.909E+03 -.517E+01 0.000E+00 0.396E+02 -.158E-01 0.819E-12 -.495E-02 0.418E+02 0.186E-13 0.872E+02 -.437E+02 -.277E-14 -.955E+02 0.188E+01 0.000E+00 0.829E+01 -.215E-03 -.285E-12 0.701E-04 0.894E+02 -.407E-13 -.929E+02 -.965E+02 0.690E-14 0.976E+02 0.707E+01 0.000E+00 -.468E+01 -.281E-04 -.217E-12 -.820E-05 0.538E+02 0.940E+01 0.149E+03 -.596E+02 -.955E+01 -.153E+03 0.581E+01 0.131E+00 0.372E+01 0.241E-03 -.162E-03 -.317E-03 0.538E+02 -.940E+01 0.149E+03 -.596E+02 0.955E+01 -.153E+03 0.581E+01 -.131E+00 0.372E+01 0.241E-03 0.162E-03 -.317E-03 -.921E+00 0.527E+02 0.310E+02 0.721E+00 -.579E+02 -.258E+02 0.183E+00 0.521E+01 -.518E+01 0.445E-03 -.191E-03 -.153E-03 -.921E+00 -.527E+02 0.310E+02 0.721E+00 0.579E+02 -.258E+02 0.183E+00 -.521E+01 -.518E+01 0.445E-03 0.191E-03 -.153E-03 -.418E+02 -.674E+01 0.732E+02 0.446E+02 0.509E+01 -.808E+02 -.271E+01 0.169E+01 0.758E+01 -.253E-04 -.106E-05 0.104E-04 -.418E+02 0.674E+01 0.732E+02 0.446E+02 -.509E+01 -.808E+02 -.271E+01 -.169E+01 0.758E+01 -.253E-04 0.106E-05 0.104E-04 0.203E+02 -.445E+02 -.191E+02 -.274E+02 0.478E+02 0.186E+02 0.706E+01 -.338E+01 0.486E+00 -.406E-04 0.585E-04 -.758E-04 0.203E+02 0.445E+02 -.191E+02 -.274E+02 -.478E+02 0.186E+02 0.706E+01 0.338E+01 0.486E+00 -.406E-04 -.585E-04 -.758E-04 -.628E+02 0.265E+02 -.691E+02 0.705E+02 -.255E+02 0.710E+02 -.772E+01 -.109E+01 -.199E+01 0.395E-04 -.509E-04 0.419E-06 -.628E+02 -.265E+02 -.691E+02 0.705E+02 0.255E+02 0.710E+02 -.772E+01 0.109E+01 -.199E+01 0.395E-04 0.509E-04 0.419E-06 -.570E+01 0.509E+02 0.531E+02 0.516E+01 -.547E+02 -.605E+02 0.568E+00 0.376E+01 0.734E+01 0.462E-03 -.622E-04 -.311E-05 -.570E+01 -.509E+02 0.531E+02 0.516E+01 0.547E+02 -.605E+02 0.568E+00 -.376E+01 0.734E+01 0.462E-03 0.622E-04 -.311E-05 0.850E+01 0.886E+02 0.974E+02 -.856E+01 -.965E+02 -.987E+02 0.724E-01 0.787E+01 0.132E+01 -.133E-03 0.267E-04 -.455E-04 0.850E+01 -.886E+02 0.974E+02 -.856E+01 0.965E+02 -.987E+02 0.724E-01 -.787E+01 0.132E+01 -.133E-03 -.267E-04 -.455E-04 -.152E+02 0.267E+01 0.139E+02 0.187E+02 -.145E+01 -.790E+01 -.348E+01 -.123E+01 -.597E+01 -.496E-04 0.190E-03 0.102E-03 -.152E+02 -.267E+01 0.139E+02 0.187E+02 0.145E+01 -.790E+01 -.348E+01 0.123E+01 -.597E+01 -.496E-04 -.190E-03 0.102E-03 -.360E+02 -.287E-12 -.218E+03 0.369E+02 0.847E-15 0.226E+03 -.880E+00 0.000E+00 -.848E+01 0.180E-03 -.204E-12 -.923E-04 -.931E+02 0.219E-12 -.535E+02 0.101E+03 -.186E-14 0.499E+02 -.773E+01 0.000E+00 0.363E+01 -.661E-04 -.661E-13 -.363E-03 0.440E+02 -.103E-12 0.527E+02 -.468E+02 0.749E-15 -.603E+02 0.277E+01 0.000E+00 0.761E+01 -.326E-04 0.248E-12 -.593E-05 -.391E+02 0.158E-12 -.180E+03 0.399E+02 -.357E-14 0.187E+03 -.819E+00 0.000E+00 -.697E+01 -.487E-03 0.155E-12 0.126E-03 0.932E+02 -.251E-12 -.116E+03 -.999E+02 0.596E-15 0.121E+03 0.665E+01 0.000E+00 -.524E+01 0.137E-03 0.169E-12 -.531E-04 -.106E+03 0.281E-12 -.558E+02 0.114E+03 -.701E-16 0.523E+02 -.773E+01 0.000E+00 0.352E+01 -.101E-03 0.236E-12 -.111E-03 -.505E+02 0.220E+02 0.966E+02 0.556E+02 -.244E+02 -.928E+02 -.508E+01 0.235E+01 -.380E+01 0.213E-04 -.234E-04 0.977E-04 -.505E+02 -.220E+02 0.966E+02 0.556E+02 0.244E+02 -.928E+02 -.508E+01 -.235E+01 -.380E+01 0.213E-04 0.234E-04 0.977E-04 0.200E+02 0.491E+02 0.193E+03 -.221E+02 -.553E+02 -.197E+03 0.210E+01 0.611E+01 0.398E+01 -.132E-03 0.994E-04 -.867E-05 0.200E+02 -.491E+02 0.193E+03 -.221E+02 0.553E+02 -.197E+03 0.210E+01 -.611E+01 0.398E+01 -.132E-03 -.994E-04 -.867E-05 0.629E+02 -.193E+02 -.164E+03 -.696E+02 0.175E+02 0.168E+03 0.671E+01 0.188E+01 -.429E+01 0.524E-04 -.984E-04 -.103E-03 0.629E+02 0.193E+02 -.164E+03 -.696E+02 -.175E+02 0.168E+03 0.671E+01 -.188E+01 -.429E+01 0.524E-04 0.984E-04 -.103E-03 -.917E+01 -.467E+02 -.163E+03 0.149E+02 0.502E+02 0.167E+03 -.571E+01 -.344E+01 -.393E+01 0.152E-03 -.438E-04 0.721E-05 -.917E+01 0.467E+02 -.163E+03 0.149E+02 -.502E+02 0.167E+03 -.571E+01 0.344E+01 -.393E+01 0.152E-03 0.438E-04 0.721E-05 0.433E+02 0.151E+02 -.191E+03 -.477E+02 -.125E+02 0.198E+03 0.442E+01 -.267E+01 -.635E+01 0.693E-04 -.118E-04 -.424E-04 0.433E+02 -.151E+02 -.191E+03 -.477E+02 0.125E+02 0.198E+03 0.442E+01 0.267E+01 -.635E+01 0.693E-04 0.118E-04 -.424E-04 -.116E+02 0.499E+02 -.132E+03 0.172E+02 -.530E+02 0.135E+03 -.559E+01 0.317E+01 -.208E+01 -.254E-04 0.332E-04 -.366E-04 -.116E+02 -.499E+02 -.132E+03 0.172E+02 0.530E+02 0.135E+03 -.559E+01 -.317E+01 -.208E+01 -.254E-04 -.332E-04 -.366E-04 0.176E+02 0.695E+02 0.167E+03 -.189E+02 -.771E+02 -.169E+03 0.126E+01 0.755E+01 0.169E+01 -.200E-04 -.490E-04 0.169E-04 0.176E+02 -.695E+02 0.167E+03 -.189E+02 0.771E+02 -.169E+03 0.126E+01 -.755E+01 0.169E+01 -.200E-04 0.490E-04 0.169E-04 0.456E+02 -.368E+02 0.198E+03 -.500E+02 0.416E+02 -.202E+03 0.439E+01 -.488E+01 0.436E+01 0.457E-04 -.814E-04 0.171E-04 0.456E+02 0.368E+02 0.198E+03 -.500E+02 -.416E+02 -.202E+03 0.439E+01 0.488E+01 0.436E+01 0.457E-04 0.814E-04 0.171E-04 -.169E+02 0.503E-12 0.146E+03 0.197E+02 0.111E-14 -.153E+03 -.277E+01 0.000E+00 0.677E+01 -.879E-04 0.156E-12 -.777E-04 0.654E+02 0.106E-12 -.205E+03 -.730E+02 -.146E-15 0.209E+03 0.761E+01 0.000E+00 -.376E+01 -.548E-03 0.182E-12 -.614E-03 0.848E+02 -.202E-12 0.519E+02 -.931E+02 -.278E-15 -.525E+02 0.823E+01 0.000E+00 0.557E+00 0.414E-04 0.230E-12 0.209E-03 -.797E+02 -.418E-12 -.211E+03 0.859E+02 -.204E-14 0.217E+03 -.622E+01 0.000E+00 -.578E+01 -.519E-03 0.131E-12 0.392E-03 ----------------------------------------------------------------------------------------------- 0.665E+02 0.145E-11 0.128E+03 0.625E-12 -.392E-12 0.296E-11 -.666E+02 0.000E+00 -.128E+03 -.183E-02 -.310E-11 0.146E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.95595 8.02780 1.53160 -0.000157 0.000000 -0.003929 4.46034 8.02780 4.07061 -0.000179 0.000000 -0.002794 5.58671 13.20281 4.57216 -0.003356 0.003443 -0.000569 5.58671 2.85279 4.57216 -0.003356 -0.003443 -0.000569 0.01990 0.00000 4.20297 -0.000785 0.000000 -0.000306 3.40976 0.00000 1.34720 -0.002738 0.000000 -0.000039 2.87336 4.94917 2.17877 0.001523 0.001067 -0.001260 2.87336 11.10643 2.17877 0.001523 -0.001067 -0.001260 8.87567 12.17302 3.26129 -0.002458 0.018686 0.008811 8.87567 3.88258 3.26129 -0.002458 -0.018686 0.008811 1.40079 12.19778 7.98133 0.000746 -0.000300 0.005695 1.40079 3.85782 7.98133 0.000746 0.000300 0.005695 8.39153 0.00000 8.22911 0.005433 0.000000 0.002423 3.45805 8.02780 7.96810 0.006031 0.000000 -0.000221 6.17311 11.78927 8.20994 -0.003818 0.002976 0.007155 6.17311 4.26633 8.20994 -0.003818 -0.002976 0.007155 8.53460 13.35020 6.15921 0.027302 0.009458 -0.013909 8.53460 2.70540 6.15921 0.027302 -0.009458 -0.013909 3.78937 10.75186 5.93762 -0.006639 0.002442 0.014537 3.78937 5.30374 5.93762 -0.006639 -0.002442 0.014537 8.52274 13.28473 9.90491 0.003444 -0.001165 0.000444 8.52274 2.77087 9.90491 0.003444 0.001165 0.000444 3.57184 10.76014 9.81383 -0.023650 0.015884 0.025411 3.57184 5.29546 9.81383 -0.023650 -0.015884 0.025411 1.38074 8.02780 2.76908 0.000679 0.000000 0.004716 7.55915 8.02780 4.89477 0.002617 0.000000 0.006066 2.76226 14.11827 3.69313 -0.000525 -0.000353 0.000704 2.76226 1.93733 3.69313 -0.000525 0.000353 0.000704 6.44719 0.00000 2.00783 -0.001415 0.000000 0.003156 0.40430 0.00000 1.02245 0.000843 0.000000 -0.001781 5.69166 5.71455 1.17140 -0.000197 -0.001921 0.004377 5.69166 10.34105 1.17140 -0.000197 0.001921 0.004377 4.76834 11.64208 6.59806 0.006705 -0.003248 0.004058 4.76834 4.41352 6.59806 0.006705 0.003248 0.004058 9.50436 12.28227 6.44664 -0.020769 0.016766 0.000821 9.50436 3.77333 6.44664 -0.020769 -0.016766 0.000821 7.19563 13.04431 6.66442 -0.000282 -0.009402 0.009808 7.19563 3.01129 6.66442 -0.000282 0.009402 0.009808 9.02947 14.68110 6.61096 0.003345 -0.011735 0.010309 9.02947 1.37450 6.61096 0.003345 0.011735 0.010309 3.94414 9.35213 6.38967 -0.003723 -0.000442 0.006078 3.94414 6.70347 6.38967 -0.003723 0.000442 0.006078 2.38852 11.24286 6.19270 0.011636 -0.005899 -0.012457 2.38852 4.81274 6.19270 0.011636 0.005899 -0.012457 8.42269 13.47670 4.63189 0.000584 -0.020452 -0.019105 8.42269 2.57890 4.63189 0.000584 0.020452 -0.019105 4.03891 10.78406 4.45893 -0.005097 0.006644 -0.013439 4.03891 5.27154 4.45893 -0.005097 -0.006644 -0.013439 1.47383 8.02780 7.13077 -0.006616 0.000000 0.005502 7.81347 10.48202 3.18455 -0.010361 -0.007277 -0.003514 7.81347 5.57358 3.18455 -0.010361 0.007277 -0.003514 2.09038 14.03598 7.10989 -0.001984 -0.001520 0.001726 2.09038 2.01962 7.10989 -0.001984 0.001520 0.001726 7.33169 10.12270 7.51392 0.016197 -0.004326 -0.006355 7.33169 5.93290 7.51392 0.016197 0.004326 -0.006355 0.80814 10.99549 4.00949 0.003353 -0.007805 0.003763 0.80814 5.06011 4.00949 0.003353 0.007805 0.003763 2.98334 11.99366 9.15741 0.002940 -0.006746 -0.001255 2.98334 4.06194 9.15741 0.002940 0.006746 -0.001255 7.74915 12.06933 9.43841 0.001912 -0.003576 -0.004705 7.74915 3.98627 9.43841 0.001912 0.003576 -0.004705 0.24540 13.24564 9.21221 -0.006878 -0.001541 0.006139 0.24540 2.80996 9.21221 -0.006878 0.001541 0.006139 7.77304 14.50748 9.37811 0.001003 0.001998 0.000414 7.77304 1.54812 9.37811 0.001003 -0.001998 0.000414 2.85679 9.56790 9.14594 0.001171 0.001006 -0.001585 2.85679 6.48770 9.14594 0.001171 -0.001006 -0.001585 5.00851 10.70482 9.42548 0.016372 -0.003381 -0.005108 5.00851 5.35078 9.42548 0.016372 0.003381 -0.005108 8.64123 13.33075 11.33942 0.003740 0.006636 -0.007635 8.64123 2.72485 11.33942 0.003740 -0.006636 -0.007635 3.36350 10.74146 11.23531 0.007710 -0.009895 -0.022184 3.36350 5.31414 11.23531 0.007710 0.009895 -0.022184 5.35942 8.02780 8.67392 -0.002402 0.000000 -0.003823 6.51201 0.00000 7.33173 -0.005502 0.000000 -0.002593 0.74140 0.00000 8.82217 0.008634 0.000000 0.011884 0.58397 2.95808 2.00627 0.000066 -0.002566 -0.002349 0.58397 13.09752 2.00627 0.000066 0.002566 -0.002349 5.28548 13.61906 8.71239 -0.003443 -0.005848 -0.010282 5.28548 2.43654 8.71239 -0.003443 0.005848 -0.010282 0.43162 10.39498 8.63705 -0.001725 0.003317 0.006568 0.43162 5.66062 8.63705 -0.001725 -0.003317 0.006568 7.28040 3.11958 2.07524 -0.009608 -0.007207 -0.005190 7.28040 12.93602 2.07524 -0.009608 0.007207 -0.005190 5.32998 0.00000 4.82366 0.005884 0.000000 -0.000394 0.89947 0.00000 11.40704 0.011489 0.000000 0.012636 1.23603 8.02780 6.19163 -0.004570 0.000000 -0.002976 0.64892 8.02780 7.64482 0.003367 0.000000 0.002166 6.96055 10.44592 2.64427 0.006313 0.000018 -0.003027 6.96055 5.60968 2.64427 0.006313 -0.000018 -0.003027 7.77254 9.76523 3.87947 0.007311 0.001417 -0.003283 7.77254 6.29037 3.87947 0.007311 -0.001417 -0.003283 2.38840 13.84382 6.19865 -0.002101 0.000508 0.001522 2.38840 2.21178 6.19865 -0.002101 -0.000508 0.001522 1.19986 14.45704 7.01278 0.004230 0.002032 -0.001552 1.19986 1.59856 7.01278 0.004230 -0.002032 -0.001552 8.28581 10.24461 7.73089 -0.004549 0.001273 -0.000100 8.28581 5.81099 7.73089 -0.004549 -0.001273 -0.000100 7.28740 9.68492 6.64331 0.005480 0.007209 0.006537 7.28740 6.37068 6.64331 0.005480 -0.007209 0.006537 0.80522 10.02232 3.85595 -0.000432 0.005665 -0.000578 0.80522 6.03328 3.85595 -0.000432 -0.005665 -0.000578 1.32058 11.15077 4.87024 -0.000465 0.004007 0.002395 1.32058 4.90483 4.87024 -0.000465 -0.004007 0.002395 5.48092 8.02780 9.63765 0.004698 0.000000 -0.011330 6.24289 8.02780 8.27591 -0.004722 0.000000 0.000347 6.16108 0.00000 6.41620 -0.000636 0.000000 0.002160 0.87532 0.00000 9.82255 -0.004694 0.000000 -0.005941 5.73779 0.00000 7.91861 -0.000349 0.000000 0.001391 1.62458 0.00000 8.42515 -0.003942 0.000000 -0.002695 1.34248 2.59911 2.57573 -0.001307 0.001197 -0.000409 1.34248 13.45649 2.57573 -0.001307 -0.001197 -0.000409 0.31218 2.14633 1.49445 -0.003691 0.001071 -0.001477 0.31218 13.90927 1.49445 -0.003691 -0.001071 -0.001477 4.49807 13.40385 9.25725 -0.000835 -0.004063 0.001286 4.49807 2.65175 9.25725 -0.000835 0.004063 0.001286 6.00049 14.05607 9.24534 0.001159 -0.001150 0.005283 6.00049 1.99953 9.24534 0.001159 0.001150 0.005283 9.52119 10.70786 9.41423 0.006391 0.000306 -0.003263 9.52119 5.34774 9.41423 0.006391 -0.000306 -0.003263 1.27301 9.92870 8.97077 -0.001833 -0.001199 -0.000499 1.27301 6.12690 8.97077 -0.001833 0.001199 -0.000499 7.10592 2.17251 1.84578 0.001617 0.011095 0.006093 7.10592 13.88309 1.84578 0.001617 -0.011095 0.006093 6.72140 3.71426 1.51816 0.003277 -0.003519 0.005039 6.72140 12.34134 1.51816 0.003277 0.003519 0.005039 5.68324 0.00000 3.88850 -0.003838 0.000000 0.004513 0.04107 0.00000 11.86235 -0.018879 0.000000 -0.001000 4.35638 0.00000 4.73608 -0.008027 0.000000 0.000611 1.59310 0.00000 12.08329 -0.031832 0.000000 -0.017516 ----------------------------------------------------------------------------------- total drift: -0.040278 -0.000000 0.003276 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4825147271 eV energy without entropy= -680.4825147271 energy(sigma->0) = -680.48251473 d Force = 0.8821966E-05[-0.507E-05, 0.227E-04] d Energy = 0.6042303E-05 0.278E-05 d Force = 0.9116584E-01[ 0.912E-01, 0.912E-01] d Ewald = 0.9116592E-01-0.753E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.4298023E-04 (-0.4019649E-02) number of electron 559.9999996 magnetization augmentation part 34.9613223 magnetization free energy = -0.670953918954E+03 energy without entropy= -0.670953918954E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.7909322E-04 (-0.9050632E-04) number of electron 559.9999996 magnetization augmentation part 34.9610934 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0443 1.0443 free energy = -0.670953998047E+03 energy without entropy= -0.670953998047E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.6289149E-05 (-0.2038945E-05) number of electron 559.9999996 magnetization augmentation part 34.9610934 magnetization free energy = -0.670953991758E+03 energy without entropy= -0.670953991758E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0974 2 -39.8096 3 -39.5824 4 -39.5824 5 -39.9212 6 -40.5839 7 -40.4917 8 -40.4917 9 -44.2091 10 -44.2091 11 -42.4112 12 -42.4112 13 -42.3416 14 -42.3794 15 -42.3195 16 -42.3195 17 -99.0812 18 -99.0812 19 -98.7318 20 -98.7318 21 -97.1062 22 -97.1062 23 -97.2294 24 -97.2294 25 -98.1568 26 -98.3690 27 -98.1871 28 -98.1871 29 -98.0991 30 -97.5054 31 -98.1264 32 -98.1264 33 -78.2765 34 -78.2765 35 -78.5355 36 -78.5355 37 -78.5228 38 -78.5228 39 -78.6923 40 -78.6923 41 -78.2795 42 -78.2795 43 -78.4123 44 -78.4123 45 -78.9754 46 -78.9754 47 -78.2575 48 -78.2575 49 -79.4003 50 -80.2969 51 -80.2969 52 -78.9241 53 -78.9241 54 -79.0072 55 -79.0072 56 -79.9898 57 -79.9898 58 -77.0391 59 -77.0391 60 -76.8805 61 -76.8805 62 -76.8361 63 -76.8361 64 -76.9908 65 -76.9908 66 -77.2179 67 -77.2179 68 -76.9467 69 -76.9467 70 -76.1858 71 -76.1858 72 -76.2954 73 -76.2954 74 -78.5378 75 -78.6498 76 -77.9792 77 -80.2111 78 -80.2111 79 -78.1347 80 -78.1347 81 -78.5465 82 -78.5465 83 -80.3663 84 -80.3663 85 -79.5788 86 -77.9142 87 -43.4565 88 -43.2337 89 -43.3070 90 -43.3070 91 -43.5221 92 -43.5221 93 -42.7840 94 -42.7840 95 -42.4297 96 -42.4297 97 -42.3936 98 -42.3936 99 -42.8973 100 -42.8973 101 -43.6390 102 -43.6390 103 -42.6429 104 -42.6429 105 -42.3549 106 -42.4937 107 -42.3614 108 -40.8459 109 -42.5901 110 -42.2729 111 -43.2202 112 -43.2202 113 -43.4012 114 -43.4012 115 -41.7115 116 -41.7115 117 -41.4472 118 -41.4472 119 -42.1749 120 -42.1749 121 -41.3530 122 -41.3530 123 -43.6890 124 -43.6890 125 -43.7838 126 -43.7838 127 -42.9095 128 -41.7012 129 -43.4531 130 -41.9906 E-fermi : -2.6579 XC(G=0): -3.8733 alpha+bet : -3.0568 Fermi energy: -2.6578696749 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7978 2.00000 2 -33.2988 2.00000 3 -33.2139 2.00000 4 -33.2139 2.00000 5 -32.6370 2.00000 6 -32.5364 2.00000 7 -32.3252 2.00000 8 -32.3247 2.00000 9 -27.5121 2.00000 10 -27.5050 2.00000 11 -27.1030 2.00000 12 -27.0948 2.00000 13 -25.5864 2.00000 14 -25.5801 2.00000 15 -25.4500 2.00000 16 -25.4444 2.00000 17 -24.9971 2.00000 18 -24.9952 2.00000 19 -24.7874 2.00000 20 -24.7843 2.00000 21 -24.7559 2.00000 22 -24.7541 2.00000 23 -24.5056 2.00000 24 -24.5039 2.00000 25 -24.2525 2.00000 26 -24.1179 2.00000 27 -23.7463 2.00000 28 -23.7161 2.00000 29 -23.6855 2.00000 30 -23.6697 2.00000 31 -23.4074 2.00000 32 -23.3530 2.00000 33 -23.3418 2.00000 34 -23.3130 2.00000 35 -23.3113 2.00000 36 -23.2623 2.00000 37 -23.1995 2.00000 38 -23.1835 2.00000 39 -23.1051 2.00000 40 -23.0979 2.00000 41 -23.0253 2.00000 42 -22.9655 2.00000 43 -22.9011 2.00000 44 -22.8841 2.00000 45 -22.8335 2.00000 46 -22.7663 2.00000 47 -22.7608 2.00000 48 -22.7424 2.00000 49 -22.7355 2.00000 50 -22.3865 2.00000 51 -21.5155 2.00000 52 -21.5051 2.00000 53 -21.4236 2.00000 54 -21.4189 2.00000 55 -21.3801 2.00000 56 -21.3590 2.00000 57 -21.3288 2.00000 58 -21.3143 2.00000 59 -21.2683 2.00000 60 -21.2559 2.00000 61 -21.2377 2.00000 62 -21.2240 2.00000 63 -17.9983 2.00000 64 -17.8887 2.00000 65 -17.8203 2.00000 66 -17.7780 2.00000 67 -17.7624 2.00000 68 -17.6706 2.00000 69 -17.6485 2.00000 70 -17.3158 2.00000 71 -17.2378 2.00000 72 -17.1727 2.00000 73 -17.1441 2.00000 74 -16.8260 2.00000 75 -16.7799 2.00000 76 -16.7571 2.00000 77 -16.7313 2.00000 78 -16.7159 2.00000 79 -16.7072 2.00000 80 -16.6437 2.00000 81 -16.6422 2.00000 82 -16.5390 2.00000 83 -16.1636 2.00000 84 -16.1527 2.00000 85 -16.0699 2.00000 86 -16.0651 2.00000 87 -16.0368 2.00000 88 -16.0183 2.00000 89 -15.8871 2.00000 90 -15.8698 2.00000 91 -15.8483 2.00000 92 -15.8401 2.00000 93 -15.8293 2.00000 94 -15.8241 2.00000 95 -13.4776 2.00000 96 -13.3211 2.00000 97 -13.1964 2.00000 98 -13.1157 2.00000 99 -12.9963 2.00000 100 -12.8192 2.00000 101 -12.6436 2.00000 102 -12.5474 2.00000 103 -12.4064 2.00000 104 -12.3579 2.00000 105 -12.2349 2.00000 106 -12.2210 2.00000 107 -12.1942 2.00000 108 -12.0418 2.00000 109 -11.8427 2.00000 110 -11.8387 2.00000 111 -11.7420 2.00000 112 -11.6762 2.00000 113 -11.6673 2.00000 114 -11.6031 2.00000 115 -11.5428 2.00000 116 -11.3459 2.00000 117 -11.3195 2.00000 118 -11.1666 2.00000 119 -11.0929 2.00000 120 -11.0252 2.00000 121 -10.9667 2.00000 122 -10.9555 2.00000 123 -10.8938 2.00000 124 -10.8463 2.00000 125 -10.7633 2.00000 126 -10.7536 2.00000 127 -10.7024 2.00000 128 -10.6595 2.00000 129 -10.5913 2.00000 130 -10.5855 2.00000 131 -10.4981 2.00000 132 -10.4081 2.00000 133 -10.3855 2.00000 134 -10.2068 2.00000 135 -10.1637 2.00000 136 -10.0990 2.00000 137 -10.0834 2.00000 138 -10.0483 2.00000 139 -9.9570 2.00000 140 -9.9248 2.00000 141 -9.6949 2.00000 142 -9.6581 2.00000 143 -9.5509 2.00000 144 -9.4223 2.00000 145 -9.3745 2.00000 146 -9.3729 2.00000 147 -9.3502 2.00000 148 -9.2788 2.00000 149 -9.2519 2.00000 150 -8.9904 2.00000 151 -8.9716 2.00000 152 -8.9112 2.00000 153 -8.8959 2.00000 154 -8.7083 2.00000 155 -8.4040 2.00000 156 -8.3637 2.00000 157 -8.3505 2.00000 158 -8.3232 2.00000 159 -8.2194 2.00000 160 -8.1669 2.00000 161 -8.0550 2.00000 162 -8.0085 2.00000 163 -7.9667 2.00000 164 -7.9030 2.00000 165 -7.8962 2.00000 166 -7.8388 2.00000 167 -7.8037 2.00000 168 -7.7715 2.00000 169 -7.7423 2.00000 170 -7.6685 2.00000 171 -7.6663 2.00000 172 -7.5827 2.00000 173 -7.5071 2.00000 174 -7.4532 2.00000 175 -7.4449 2.00000 176 -7.3334 2.00000 177 -7.3262 2.00000 178 -7.2864 2.00000 179 -7.2821 2.00000 180 -7.2441 2.00000 181 -7.2271 2.00000 182 -7.1984 2.00000 183 -7.1769 2.00000 184 -7.1080 2.00000 185 -7.0673 2.00000 186 -7.0663 2.00000 187 -7.0044 2.00000 188 -6.9818 2.00000 189 -6.9314 2.00000 190 -6.9077 2.00000 191 -6.8978 2.00000 192 -6.8365 2.00000 193 -6.7594 2.00000 194 -6.7031 2.00000 195 -6.7004 2.00000 196 -6.6460 2.00000 197 -6.6116 2.00000 198 -6.5365 2.00000 199 -6.4542 2.00000 200 -6.4405 2.00000 201 -6.4123 2.00000 202 -6.3412 2.00000 203 -6.2421 2.00000 204 -6.2214 2.00000 205 -6.1974 2.00000 206 -6.1270 2.00000 207 -6.1142 2.00000 208 -6.0868 2.00000 209 -6.0794 2.00000 210 -6.0629 2.00000 211 -6.0515 2.00000 212 -6.0238 2.00000 213 -6.0114 2.00000 214 -6.0103 2.00000 215 -6.0060 2.00000 216 -5.9737 2.00000 217 -5.9471 2.00000 218 -5.9355 2.00000 219 -5.9071 2.00000 220 -5.8852 2.00000 221 -5.8803 2.00000 222 -5.8768 2.00000 223 -5.8195 2.00000 224 -5.8079 2.00000 225 -5.7786 2.00000 226 -5.7782 2.00000 227 -5.7566 2.00000 228 -5.7333 2.00000 229 -5.6971 2.00000 230 -5.6858 2.00000 231 -5.6558 2.00000 232 -5.6388 2.00000 233 -5.6277 2.00000 234 -5.5417 2.00000 235 -5.5235 2.00000 236 -5.4659 2.00000 237 -5.4182 2.00000 238 -5.3183 2.00000 239 -5.2917 2.00000 240 -5.2586 2.00000 241 -5.2181 2.00000 242 -5.1908 2.00000 243 -5.1597 2.00000 244 -5.1513 2.00000 245 -5.1355 2.00000 246 -5.1031 2.00000 247 -5.0920 2.00000 248 -5.0834 2.00000 249 -5.0638 2.00000 250 -5.0425 2.00000 251 -5.0204 2.00000 252 -5.0148 2.00000 253 -5.0021 2.00000 254 -4.9895 2.00000 255 -4.9671 2.00000 256 -4.9283 2.00000 257 -4.8785 2.00000 258 -4.8269 2.00000 259 -4.8103 2.00000 260 -4.7882 2.00000 261 -4.7874 2.00000 262 -4.7418 2.00000 263 -4.7313 2.00000 264 -4.7050 2.00000 265 -4.6816 2.00000 266 -4.5783 2.00000 267 -4.4592 2.00000 268 -4.3188 2.00000 269 -3.9159 2.00000 270 -3.7442 2.00000 271 -3.6070 2.00000 272 -3.4682 2.00000 273 -3.1579 2.00000 274 -3.1033 2.00000 275 -3.0981 2.00000 276 -3.0710 2.00000 277 -3.0267 2.00000 278 -2.9454 2.00000 279 -2.9218 2.00000 280 -2.9017 2.00000 281 -0.5606 0.00000 282 0.2213 0.00000 283 0.2587 0.00000 284 0.6966 0.00000 285 1.1237 0.00000 286 1.1825 0.00000 287 1.1994 0.00000 288 1.3664 0.00000 289 1.4647 0.00000 290 1.5491 0.00000 291 1.7356 0.00000 292 1.7618 0.00000 293 1.8138 0.00000 294 1.8559 0.00000 295 1.9836 0.00000 296 2.0516 0.00000 297 2.0930 0.00000 298 2.1841 0.00000 299 2.2380 0.00000 300 2.2622 0.00000 301 2.3569 0.00000 302 2.3859 0.00000 303 2.4389 0.00000 304 2.4794 0.00000 305 2.5832 0.00000 306 2.6357 0.00000 307 2.7018 0.00000 308 2.7810 0.00000 309 2.7930 0.00000 310 2.8032 0.00000 311 2.8570 0.00000 312 2.8776 0.00000 313 2.9119 0.00000 314 2.9650 0.00000 315 3.0573 0.00000 316 3.0582 0.00000 317 3.1419 0.00000 318 3.1710 0.00000 319 3.1883 0.00000 320 3.1985 0.00000 321 3.2900 0.00000 322 3.2929 0.00000 323 3.3394 0.00000 324 3.3801 0.00000 325 3.4236 0.00000 326 3.4294 0.00000 327 3.5058 0.00000 328 3.5120 0.00000 329 3.5526 0.00000 330 3.5529 0.00000 331 3.6125 0.00000 332 3.6735 0.00000 333 3.6741 0.00000 334 3.7262 0.00000 335 3.7285 0.00000 336 3.7592 0.00000 337 3.7914 0.00000 338 3.8350 0.00000 339 3.8822 0.00000 340 3.8925 0.00000 341 3.9402 0.00000 342 3.9449 0.00000 343 3.9840 0.00000 344 4.0179 0.00000 345 4.0292 0.00000 346 4.0507 0.00000 347 4.0560 0.00000 348 4.0901 0.00000 349 4.1300 0.00000 350 4.1434 0.00000 351 4.1740 0.00000 352 4.1816 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7978 2.00000 2 -33.2988 2.00000 3 -33.2139 2.00000 4 -33.2139 2.00000 5 -32.6370 2.00000 6 -32.5364 2.00000 7 -32.3252 2.00000 8 -32.3247 2.00000 9 -27.5120 2.00000 10 -27.5049 2.00000 11 -27.1032 2.00000 12 -27.0949 2.00000 13 -25.5858 2.00000 14 -25.5795 2.00000 15 -25.4507 2.00000 16 -25.4450 2.00000 17 -24.9972 2.00000 18 -24.9953 2.00000 19 -24.7874 2.00000 20 -24.7843 2.00000 21 -24.7560 2.00000 22 -24.7541 2.00000 23 -24.5052 2.00000 24 -24.5035 2.00000 25 -24.2525 2.00000 26 -24.1180 2.00000 27 -23.7458 2.00000 28 -23.7156 2.00000 29 -23.6878 2.00000 30 -23.6716 2.00000 31 -23.4068 2.00000 32 -23.3520 2.00000 33 -23.3393 2.00000 34 -23.3138 2.00000 35 -23.3103 2.00000 36 -23.2619 2.00000 37 -23.1996 2.00000 38 -23.1837 2.00000 39 -23.1027 2.00000 40 -23.0967 2.00000 41 -23.0253 2.00000 42 -22.9667 2.00000 43 -22.9035 2.00000 44 -22.8857 2.00000 45 -22.8334 2.00000 46 -22.7658 2.00000 47 -22.7601 2.00000 48 -22.7434 2.00000 49 -22.7364 2.00000 50 -22.3865 2.00000 51 -21.5130 2.00000 52 -21.5028 2.00000 53 -21.4142 2.00000 54 -21.4121 2.00000 55 -21.3810 2.00000 56 -21.3566 2.00000 57 -21.3385 2.00000 58 -21.3239 2.00000 59 -21.2697 2.00000 60 -21.2577 2.00000 61 -21.2377 2.00000 62 -21.2240 2.00000 63 -18.0014 2.00000 64 -17.8887 2.00000 65 -17.8204 2.00000 66 -17.7721 2.00000 67 -17.7628 2.00000 68 -17.6816 2.00000 69 -17.6538 2.00000 70 -17.3154 2.00000 71 -17.2375 2.00000 72 -17.1441 2.00000 73 -17.1401 2.00000 74 -16.8260 2.00000 75 -16.7796 2.00000 76 -16.7571 2.00000 77 -16.7306 2.00000 78 -16.7161 2.00000 79 -16.7089 2.00000 80 -16.6426 2.00000 81 -16.6415 2.00000 82 -16.5595 2.00000 83 -16.1626 2.00000 84 -16.1533 2.00000 85 -16.0701 2.00000 86 -16.0666 2.00000 87 -16.0374 2.00000 88 -16.0182 2.00000 89 -15.8863 2.00000 90 -15.8702 2.00000 91 -15.8482 2.00000 92 -15.8382 2.00000 93 -15.8301 2.00000 94 -15.8242 2.00000 95 -13.4281 2.00000 96 -13.2700 2.00000 97 -13.1876 2.00000 98 -13.1211 2.00000 99 -13.0560 2.00000 100 -12.9024 2.00000 101 -12.6399 2.00000 102 -12.5468 2.00000 103 -12.4030 2.00000 104 -12.3553 2.00000 105 -12.2369 2.00000 106 -12.2208 2.00000 107 -12.1951 2.00000 108 -12.0393 2.00000 109 -11.8768 2.00000 110 -11.8650 2.00000 111 -11.7584 2.00000 112 -11.6625 2.00000 113 -11.6309 2.00000 114 -11.5320 2.00000 115 -11.5270 2.00000 116 -11.3364 2.00000 117 -11.3257 2.00000 118 -11.1947 2.00000 119 -11.1033 2.00000 120 -11.0651 2.00000 121 -10.9367 2.00000 122 -10.9075 2.00000 123 -10.9041 2.00000 124 -10.8514 2.00000 125 -10.7966 2.00000 126 -10.7947 2.00000 127 -10.7407 2.00000 128 -10.6588 2.00000 129 -10.5798 2.00000 130 -10.5707 2.00000 131 -10.4422 2.00000 132 -10.4102 2.00000 133 -10.3727 2.00000 134 -10.1718 2.00000 135 -10.1590 2.00000 136 -10.0941 2.00000 137 -10.0883 2.00000 138 -10.0510 2.00000 139 -9.9696 2.00000 140 -9.9202 2.00000 141 -9.7146 2.00000 142 -9.6812 2.00000 143 -9.5609 2.00000 144 -9.4252 2.00000 145 -9.4102 2.00000 146 -9.3551 2.00000 147 -9.3240 2.00000 148 -9.2775 2.00000 149 -9.1398 2.00000 150 -9.0404 2.00000 151 -8.9833 2.00000 152 -8.9501 2.00000 153 -8.8889 2.00000 154 -8.6839 2.00000 155 -8.4519 2.00000 156 -8.4112 2.00000 157 -8.3743 2.00000 158 -8.3028 2.00000 159 -8.2132 2.00000 160 -8.1635 2.00000 161 -7.9924 2.00000 162 -7.9887 2.00000 163 -7.9633 2.00000 164 -7.9578 2.00000 165 -7.9189 2.00000 166 -7.8403 2.00000 167 -7.7695 2.00000 168 -7.7637 2.00000 169 -7.7328 2.00000 170 -7.6474 2.00000 171 -7.6406 2.00000 172 -7.5703 2.00000 173 -7.4959 2.00000 174 -7.4867 2.00000 175 -7.4734 2.00000 176 -7.4096 2.00000 177 -7.3910 2.00000 178 -7.2840 2.00000 179 -7.2342 2.00000 180 -7.2151 2.00000 181 -7.1741 2.00000 182 -7.1567 2.00000 183 -7.1207 2.00000 184 -7.0843 2.00000 185 -7.0583 2.00000 186 -7.0474 2.00000 187 -7.0271 2.00000 188 -6.9412 2.00000 189 -6.9385 2.00000 190 -6.8871 2.00000 191 -6.8858 2.00000 192 -6.8209 2.00000 193 -6.8205 2.00000 194 -6.7197 2.00000 195 -6.7172 2.00000 196 -6.6921 2.00000 197 -6.6659 2.00000 198 -6.5334 2.00000 199 -6.4463 2.00000 200 -6.4114 2.00000 201 -6.3552 2.00000 202 -6.3111 2.00000 203 -6.2770 2.00000 204 -6.2217 2.00000 205 -6.1908 2.00000 206 -6.1473 2.00000 207 -6.1098 2.00000 208 -6.0834 2.00000 209 -6.0502 2.00000 210 -6.0494 2.00000 211 -6.0295 2.00000 212 -6.0245 2.00000 213 -6.0176 2.00000 214 -6.0014 2.00000 215 -5.9908 2.00000 216 -5.9898 2.00000 217 -5.9740 2.00000 218 -5.9557 2.00000 219 -5.9206 2.00000 220 -5.9115 2.00000 221 -5.8670 2.00000 222 -5.8662 2.00000 223 -5.8494 2.00000 224 -5.8073 2.00000 225 -5.7917 2.00000 226 -5.7774 2.00000 227 -5.7624 2.00000 228 -5.7494 2.00000 229 -5.7080 2.00000 230 -5.6899 2.00000 231 -5.6801 2.00000 232 -5.6277 2.00000 233 -5.6145 2.00000 234 -5.5043 2.00000 235 -5.4922 2.00000 236 -5.4618 2.00000 237 -5.4037 2.00000 238 -5.3412 2.00000 239 -5.2815 2.00000 240 -5.2744 2.00000 241 -5.2000 2.00000 242 -5.1944 2.00000 243 -5.1715 2.00000 244 -5.1570 2.00000 245 -5.1537 2.00000 246 -5.1180 2.00000 247 -5.1170 2.00000 248 -5.1003 2.00000 249 -5.0819 2.00000 250 -5.0509 2.00000 251 -5.0490 2.00000 252 -5.0176 2.00000 253 -5.0159 2.00000 254 -4.9627 2.00000 255 -4.9246 2.00000 256 -4.9165 2.00000 257 -4.8844 2.00000 258 -4.8768 2.00000 259 -4.8215 2.00000 260 -4.8001 2.00000 261 -4.7774 2.00000 262 -4.7484 2.00000 263 -4.7329 2.00000 264 -4.7086 2.00000 265 -4.6893 2.00000 266 -4.5751 2.00000 267 -4.4579 2.00000 268 -4.3213 2.00000 269 -3.8693 2.00000 270 -3.7052 2.00000 271 -3.6463 2.00000 272 -3.5074 2.00000 273 -3.1603 2.00000 274 -3.1016 2.00000 275 -3.1001 2.00000 276 -3.0758 2.00000 277 -3.0087 2.00000 278 -2.9362 2.00000 279 -2.9348 2.00000 280 -2.9119 2.00000 281 -0.0684 0.00000 282 -0.0380 0.00000 283 0.5468 0.00000 284 0.7206 0.00000 285 0.7522 0.00000 286 0.9027 0.00000 287 0.9273 0.00000 288 1.2262 0.00000 289 1.6143 0.00000 290 1.7078 0.00000 291 1.7282 0.00000 292 1.7762 0.00000 293 1.8691 0.00000 294 1.8962 0.00000 295 1.9832 0.00000 296 2.0824 0.00000 297 2.1225 0.00000 298 2.1477 0.00000 299 2.2293 0.00000 300 2.3543 0.00000 301 2.3750 0.00000 302 2.4273 0.00000 303 2.5142 0.00000 304 2.5612 0.00000 305 2.5891 0.00000 306 2.6388 0.00000 307 2.6916 0.00000 308 2.6987 0.00000 309 2.7770 0.00000 310 2.8013 0.00000 311 2.8342 0.00000 312 2.8958 0.00000 313 2.9213 0.00000 314 3.0039 0.00000 315 3.0317 0.00000 316 3.0973 0.00000 317 3.1705 0.00000 318 3.1768 0.00000 319 3.2190 0.00000 320 3.2348 0.00000 321 3.2379 0.00000 322 3.2605 0.00000 323 3.2838 0.00000 324 3.3643 0.00000 325 3.3944 0.00000 326 3.4276 0.00000 327 3.4582 0.00000 328 3.4804 0.00000 329 3.5348 0.00000 330 3.5921 0.00000 331 3.6055 0.00000 332 3.6512 0.00000 333 3.6649 0.00000 334 3.7323 0.00000 335 3.7546 0.00000 336 3.7574 0.00000 337 3.7790 0.00000 338 3.8034 0.00000 339 3.8065 0.00000 340 3.8168 0.00000 341 3.8709 0.00000 342 3.9041 0.00000 343 3.9098 0.00000 344 3.9366 0.00000 345 3.9713 0.00000 346 4.0503 0.00000 347 4.0508 0.00000 348 4.0834 0.00000 349 4.1119 0.00000 350 4.1182 0.00000 351 4.1662 0.00000 352 4.1713 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.522 -1.094 -0.000 0.001 -0.001 -0.000 0.001 -0.001 -1.094 -1.336 -0.000 0.003 -0.001 -0.000 0.003 -0.001 -0.000 -0.000 -18.262 0.000 0.000 -17.962 0.000 0.000 0.001 0.003 0.000 -18.267 0.007 0.000 -17.967 0.007 -0.001 -0.001 0.000 0.007 -18.259 0.000 0.007 -17.959 -0.000 -0.000 -17.962 0.000 0.000 -17.661 0.000 0.000 0.001 0.003 0.000 -17.967 0.007 0.000 -17.666 0.007 -0.001 -0.001 0.000 0.007 -17.959 0.000 0.007 -17.658 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 0.000 0.000 0.002 -0.000 0.000 0.002 -0.000 0.000 -0.003 -0.001 0.000 0.003 0.001 0.000 0.003 0.001 0.006 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.021 0.000 -0.048 0.021 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.195 0.000 -0.224 0.088 0.000 0.190 -0.074 0.000 0.000 -0.009 0.008 0.001 0.000 0.000 3.149 0.000 0.000 -1.136 0.000 0.000 0.056 -0.040 0.000 0.000 0.000 0.047 -0.224 0.000 2.596 0.368 0.000 -0.650 -0.296 0.000 0.000 -0.037 0.005 0.008 -0.021 0.088 0.000 0.368 3.169 0.000 -0.296 -1.137 0.000 0.000 -0.015 -0.026 -0.026 0.000 0.000 -1.136 0.000 0.000 1.135 0.000 0.000 -0.049 0.032 0.000 0.000 0.000 -0.048 0.190 0.000 -0.650 -0.296 0.000 0.714 0.226 0.000 0.000 0.029 -0.003 -0.007 0.021 -0.074 0.000 -0.296 -1.137 0.000 0.226 1.115 0.000 0.000 0.012 0.020 0.025 0.000 0.000 0.056 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.040 0.000 0.000 0.032 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.009 0.000 -0.037 -0.015 0.000 0.029 0.012 0.000 0.000 0.005 -0.001 -0.001 -0.004 0.008 0.000 0.005 -0.026 0.000 -0.003 0.020 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.008 -0.026 0.000 -0.007 0.025 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130477 Edisp (eV): -9.52874 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127402.23638126721.40622************ 0.00000 0.00000 710.40717 Hartree136410.06848136413.19608************ 0.00000 -0.00000 440.48126 E(xc) -2505.57980 -2509.41089 -2506.57453 -0.00000 0.00000 2.13979 Local ************************254697.96655 0.00000 -0.00000 -1101.14029 n-local -683.09750 -691.87764 -680.63224 -0.00000 0.00000 -2.80928 augment 154.46186 170.04025 155.96418 0.00000 0.00000 -2.63358 Kinetic 10155.85908 10374.32777 10178.38580 0.00000 -0.00000 -46.81848 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.70990 -11.19702 -8.36104 -0.00000 -0.00000 0.41124 ------------------------------------------------------------------------------------- Total -5.57764 -5.85178 -3.65821 0.00000 0.00000 0.03783 in kB -2.31868 -2.43264 -1.52075 0.00000 0.00000 0.01573 external pressure = -2.09 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.602E+02 -.130E-10 0.134E+04 0.596E+02 -.633E-12 -.133E+04 0.576E+00 0.000E+00 -.137E+01 0.387E-03 0.148E-11 0.537E-03 -.512E+02 0.132E-11 0.874E+03 0.507E+02 -.488E-12 -.871E+03 0.540E+00 0.000E+00 -.318E+01 -.279E-03 0.133E-12 -.860E-03 0.866E+02 -.658E+02 0.666E+03 -.867E+02 0.653E+02 -.664E+03 0.107E+00 0.425E+00 -.240E+01 -.457E-05 0.190E-02 -.224E-02 0.866E+02 0.658E+02 0.666E+03 -.867E+02 -.653E+02 -.664E+03 0.107E+00 -.425E+00 -.240E+01 -.457E-05 -.190E-02 -.224E-02 -.826E+02 0.405E-11 0.774E+03 0.823E+02 -.298E-11 -.774E+03 0.333E+00 0.000E+00 -.612E+00 0.926E-03 0.200E-11 0.300E-02 -.605E+02 0.169E-11 0.135E+04 0.592E+02 -.107E-11 -.134E+04 0.130E+01 0.000E+00 -.255E+01 0.733E-03 0.353E-12 0.222E-02 -.608E+01 -.440E+02 0.135E+04 0.722E+01 0.445E+02 -.135E+04 -.105E+01 -.442E+00 -.307E+01 0.600E-03 -.322E-02 -.931E-03 -.608E+01 0.440E+02 0.135E+04 0.722E+01 -.445E+02 -.135E+04 -.105E+01 0.442E+00 -.307E+01 0.600E-03 0.322E-02 -.931E-03 -.457E+01 0.211E+02 0.230E+03 0.428E+01 -.204E+02 -.229E+03 0.287E+00 -.619E+00 -.106E+01 0.592E-05 0.110E-02 0.449E-03 -.457E+01 -.211E+02 0.230E+03 0.428E+01 0.204E+02 -.229E+03 0.287E+00 0.619E+00 -.106E+01 0.592E-05 -.110E-02 0.449E-03 -.140E+02 0.617E+01 -.130E+03 0.140E+02 -.556E+01 0.132E+03 0.714E-01 -.605E+00 -.190E+01 0.228E-03 0.106E-02 0.265E-03 -.140E+02 -.617E+01 -.130E+03 0.140E+02 0.556E+01 0.132E+03 0.714E-01 0.605E+00 -.190E+01 0.228E-03 -.106E-02 0.265E-03 0.112E+02 0.419E-12 -.151E+03 -.116E+02 -.145E-12 0.153E+03 0.317E+00 0.000E+00 -.151E+01 0.126E-02 -.527E-12 -.706E-03 0.541E+01 0.223E-12 -.135E+03 -.504E+01 -.313E-14 0.137E+03 -.367E+00 0.000E+00 -.119E+01 -.328E-03 0.931E-12 0.202E-03 -.677E+00 0.199E+02 -.151E+03 0.417E+00 -.198E+02 0.153E+03 0.244E+00 -.151E+00 -.187E+01 -.220E-03 0.417E-03 0.159E-03 -.677E+00 -.199E+02 -.151E+03 0.417E+00 0.198E+02 0.153E+03 0.244E+00 0.151E+00 -.187E+01 -.220E-03 -.417E-03 0.159E-03 0.586E+01 0.274E+02 0.781E+02 -.608E+01 -.294E+02 -.741E+02 0.227E+00 0.201E+01 -.410E+01 0.311E-02 0.384E-02 -.164E-02 0.586E+01 -.274E+02 0.781E+02 -.608E+01 0.294E+02 -.741E+02 0.227E+00 -.201E+01 -.410E+01 0.311E-02 -.384E-02 -.164E-02 -.279E+01 0.130E+02 0.109E+03 0.412E+01 -.137E+02 -.109E+03 -.132E+01 0.680E+00 -.537E+00 -.247E-02 0.429E-02 0.107E-02 -.279E+01 -.130E+02 0.109E+03 0.412E+01 0.137E+02 -.109E+03 -.132E+01 -.680E+00 -.537E+00 -.247E-02 -.429E-02 0.107E-02 0.221E+02 0.433E+02 -.859E+03 -.205E+02 -.438E+02 0.866E+03 -.162E+01 0.500E+00 -.688E+01 0.356E-02 -.291E-03 -.282E-03 0.221E+02 -.433E+02 -.859E+03 -.205E+02 0.438E+02 0.866E+03 -.162E+01 -.500E+00 -.688E+01 0.356E-02 0.291E-03 -.282E-03 -.841E+01 0.161E+02 -.845E+03 0.920E+01 -.148E+02 0.853E+03 -.837E+00 -.132E+01 -.775E+01 -.406E-02 0.622E-02 0.279E-02 -.841E+01 -.161E+02 -.845E+03 0.920E+01 0.148E+02 0.853E+03 -.837E+00 0.132E+01 -.775E+01 -.406E-02 -.622E-02 0.279E-02 0.113E+02 -.257E-11 0.866E+03 -.111E+02 -.599E-11 -.866E+03 -.161E+00 0.000E+00 0.124E+00 -.156E-05 -.901E-12 -.301E-02 -.630E+02 0.269E-11 0.288E+03 0.631E+02 -.105E-11 -.287E+03 -.121E+00 0.000E+00 -.775E+00 -.412E-02 -.653E-12 0.804E-03 -.489E+02 -.547E+02 0.622E+03 0.493E+02 0.549E+02 -.621E+03 -.336E+00 -.229E+00 -.693E+00 0.838E-03 0.351E-02 0.183E-02 -.489E+02 0.547E+02 0.622E+03 0.493E+02 -.549E+02 -.621E+03 -.336E+00 0.229E+00 -.693E+00 0.838E-03 -.351E-02 0.183E-02 0.128E+02 0.397E-12 0.100E+04 -.123E+02 -.696E-12 -.100E+04 -.616E+00 0.000E+00 0.565E+00 -.526E-03 0.748E-12 0.435E-03 0.282E+02 -.928E-12 0.110E+04 -.287E+02 -.110E-11 -.110E+04 0.565E+00 0.000E+00 0.628E+00 0.312E-02 0.169E-12 0.681E-02 0.486E+02 -.324E+02 0.110E+04 -.491E+02 0.328E+02 -.110E+04 0.533E+00 -.410E+00 0.103E+01 -.104E-02 -.451E-02 0.137E-02 0.486E+02 0.324E+02 0.110E+04 -.491E+02 -.328E+02 -.110E+04 0.533E+00 0.410E+00 0.103E+01 -.104E-02 0.451E-02 0.137E-02 -.146E+03 -.133E+03 -.143E+03 0.173E+03 0.161E+03 0.161E+03 -.264E+02 -.280E+02 -.184E+02 -.690E-02 0.139E-01 0.295E-03 -.146E+03 0.133E+03 -.143E+03 0.173E+03 -.161E+03 0.161E+03 -.264E+02 0.280E+02 -.184E+02 -.690E-02 -.139E-01 0.295E-03 -.129E+03 0.245E+03 -.302E+02 0.156E+03 -.280E+03 0.359E+02 -.273E+02 0.357E+02 -.580E+01 0.866E-02 -.416E-02 0.219E-02 -.129E+03 -.245E+03 -.302E+02 0.156E+03 0.280E+03 0.359E+02 -.273E+02 -.357E+02 -.580E+01 0.866E-02 0.416E-02 0.219E-02 0.234E+03 0.658E+02 -.131E+03 -.276E+03 -.726E+02 0.147E+03 0.424E+02 0.683E+01 -.160E+02 0.566E-02 0.605E-02 -.679E-02 0.234E+03 -.658E+02 -.131E+03 -.276E+03 0.726E+02 0.147E+03 0.424E+02 -.683E+01 -.160E+02 0.566E-02 -.605E-02 -.679E-02 -.878E+02 -.200E+03 -.844E+02 0.102E+03 0.238E+03 0.958E+02 -.138E+02 -.382E+02 -.115E+02 0.176E-02 0.494E-02 -.237E-02 -.878E+02 0.200E+03 -.844E+02 0.102E+03 -.238E+03 0.958E+02 -.138E+02 0.382E+02 -.115E+02 0.176E-02 -.494E-02 -.237E-02 -.535E+02 0.216E+03 -.566E+02 0.602E+02 -.256E+03 0.676E+02 -.667E+01 0.403E+02 -.111E+02 0.387E-02 0.245E-03 0.351E-02 -.535E+02 -.216E+03 -.566E+02 0.602E+02 0.256E+03 0.676E+02 -.667E+01 -.403E+02 -.111E+02 0.387E-02 -.245E-03 0.351E-02 0.199E+03 -.398E+02 0.110E+02 -.236E+03 0.525E+02 -.385E+01 0.371E+02 -.127E+02 -.717E+01 -.656E-02 0.325E-02 0.326E-02 0.199E+03 0.398E+02 0.110E+02 -.236E+03 -.525E+02 -.385E+01 0.371E+02 0.127E+02 -.717E+01 -.656E-02 -.325E-02 0.326E-02 0.168E+02 -.183E+02 0.611E+03 -.222E+02 0.287E+02 -.644E+03 0.530E+01 -.104E+02 0.329E+02 0.310E-02 0.878E-02 0.121E-02 0.168E+02 0.183E+02 0.611E+03 -.222E+02 -.287E+02 -.644E+03 0.530E+01 0.104E+02 0.329E+02 0.310E-02 -.878E-02 0.121E-02 -.693E+02 0.171E+02 0.654E+03 0.773E+02 -.160E+02 -.695E+03 -.801E+01 -.119E+01 0.413E+02 -.120E-02 0.733E-03 -.312E-02 -.693E+02 -.171E+02 0.654E+03 0.773E+02 0.160E+02 -.695E+03 -.801E+01 0.119E+01 0.413E+02 -.120E-02 -.733E-03 -.312E-02 0.128E+03 0.639E-13 -.170E+03 -.915E+02 -.647E-12 0.185E+03 -.366E+02 0.000E+00 -.153E+02 0.668E-02 0.212E-11 -.499E-02 -.372E+02 0.430E+02 0.630E+03 0.597E+02 -.259E+02 -.636E+03 -.225E+02 -.171E+02 0.601E+01 -.125E-01 0.105E-01 0.950E-02 -.372E+02 -.430E+02 0.630E+03 0.597E+02 0.259E+02 -.636E+03 -.225E+02 0.171E+02 0.601E+01 -.125E-01 -.105E-01 0.950E-02 -.188E+03 -.112E+03 -.224E+03 0.211E+03 0.110E+03 0.260E+03 -.226E+02 0.234E+01 -.365E+02 -.445E-02 -.228E-02 0.987E-03 -.188E+03 0.112E+03 -.224E+03 0.211E+03 -.110E+03 0.260E+03 -.226E+02 -.234E+01 -.365E+02 -.445E-02 0.228E-02 0.987E-03 -.172E+02 0.157E+03 -.307E+03 -.119E+02 -.150E+03 0.332E+03 0.291E+02 -.721E+01 -.249E+02 -.166E-01 0.202E-02 -.779E-03 -.172E+02 -.157E+03 -.307E+03 -.119E+02 0.150E+03 0.332E+03 0.291E+02 0.721E+01 -.249E+02 -.166E-01 -.202E-02 -.779E-03 0.487E+02 0.676E+02 0.539E+03 -.588E+02 -.428E+02 -.555E+03 0.102E+02 -.248E+02 0.160E+02 0.101E-02 0.209E-02 0.427E-02 0.487E+02 -.676E+02 0.539E+03 -.588E+02 0.428E+02 -.555E+03 0.102E+02 0.248E+02 0.160E+02 0.101E-02 -.209E-02 0.427E-02 0.722E+02 -.250E+03 -.644E+03 -.822E+02 0.284E+03 0.632E+03 0.100E+02 -.344E+02 0.119E+02 -.635E-02 0.806E-02 -.237E-02 0.722E+02 0.250E+03 -.644E+03 -.822E+02 -.284E+03 0.632E+03 0.100E+02 0.344E+02 0.119E+02 -.635E-02 -.806E-02 -.237E-02 0.133E+03 0.287E+03 -.750E+03 -.149E+03 -.321E+03 0.744E+03 0.161E+02 0.336E+02 0.603E+01 0.716E-02 0.613E-02 0.100E-02 0.133E+03 -.287E+03 -.750E+03 -.149E+03 0.321E+03 0.744E+03 0.161E+02 -.336E+02 0.603E+01 0.716E-02 -.613E-02 0.100E-02 -.263E+03 0.219E+02 -.655E+03 0.299E+03 -.170E+02 0.641E+03 -.361E+02 -.498E+01 0.133E+02 0.210E-02 0.232E-02 -.419E-02 -.263E+03 -.219E+02 -.655E+03 0.299E+03 0.170E+02 0.641E+03 -.361E+02 0.498E+01 0.133E+02 0.210E-02 -.232E-02 -.419E-02 0.187E+03 -.196E+03 -.720E+03 -.208E+03 0.224E+03 0.711E+03 0.210E+02 -.278E+02 0.844E+01 0.557E-02 -.680E-02 0.143E-02 0.187E+03 0.196E+03 -.720E+03 -.208E+03 -.224E+03 0.711E+03 0.210E+02 0.278E+02 0.844E+01 0.557E-02 0.680E-02 0.143E-02 0.130E+03 0.221E+03 -.658E+03 -.147E+03 -.247E+03 0.647E+03 0.168E+02 0.265E+02 0.110E+02 -.329E-02 0.883E-02 0.676E-02 0.130E+03 -.221E+03 -.658E+03 -.147E+03 0.247E+03 0.647E+03 0.168E+02 -.265E+02 0.110E+02 -.329E-02 -.883E-02 0.676E-02 -.280E+03 0.569E+02 -.750E+03 0.320E+03 -.644E+02 0.746E+03 -.402E+02 0.746E+01 0.479E+01 -.823E-02 0.441E-02 0.329E-02 -.280E+03 -.569E+02 -.750E+03 0.320E+03 0.644E+02 0.746E+03 -.402E+02 -.746E+01 0.479E+01 -.823E-02 -.441E-02 0.329E-02 0.148E+01 0.487E+02 -.125E+04 0.293E+01 -.474E+02 0.131E+04 -.442E+01 -.131E+01 -.531E+02 0.261E-02 -.592E-02 0.414E-02 0.148E+01 -.487E+02 -.125E+04 0.293E+01 0.474E+02 0.131E+04 -.442E+01 0.131E+01 -.531E+02 0.261E-02 0.592E-02 0.414E-02 0.350E+02 0.196E+02 -.125E+04 -.427E+02 -.204E+02 0.130E+04 0.774E+01 0.690E+00 -.536E+02 -.496E-02 0.130E-01 0.683E-02 0.350E+02 -.196E+02 -.125E+04 -.427E+02 0.204E+02 0.130E+04 0.774E+01 -.690E+00 -.536E+02 -.496E-02 -.130E-01 0.683E-02 -.126E+03 -.115E-11 -.586E+03 0.950E+02 0.128E-12 0.568E+03 0.314E+02 0.000E+00 0.180E+02 -.183E-02 0.673E-11 0.162E-01 0.138E+03 -.186E-11 -.260E+03 -.103E+03 -.428E-12 0.268E+03 -.356E+02 0.000E+00 -.837E+01 0.161E-02 -.173E-11 -.113E-02 -.147E+03 0.312E-12 -.569E+03 0.117E+03 -.369E-12 0.558E+03 0.304E+02 0.000E+00 0.112E+02 0.271E-02 -.140E-11 -.466E-02 -.130E+01 -.645E+02 0.901E+03 -.687E+01 0.969E+02 -.907E+03 0.818E+01 -.324E+02 0.574E+01 0.559E-02 -.217E-02 0.466E-02 -.130E+01 0.645E+02 0.901E+03 -.687E+01 -.969E+02 -.907E+03 0.818E+01 0.324E+02 0.574E+01 0.559E-02 0.217E-02 0.466E-02 0.122E+03 -.129E+03 -.567E+03 -.121E+03 0.128E+03 0.529E+03 -.113E+01 0.114E+01 0.383E+02 -.224E-02 0.115E-01 0.476E-02 0.122E+03 0.129E+03 -.567E+03 -.121E+03 -.128E+03 0.529E+03 -.113E+01 -.114E+01 0.383E+02 -.224E-02 -.115E-01 0.476E-02 0.101E+03 0.165E+03 -.546E+03 -.109E+03 -.166E+03 0.511E+03 0.803E+01 0.116E+01 0.353E+02 0.184E-02 0.799E-03 -.428E-02 0.101E+03 -.165E+03 -.546E+03 -.109E+03 0.166E+03 0.511E+03 0.803E+01 -.116E+01 0.353E+02 0.184E-02 -.799E-03 -.428E-02 0.151E+02 0.616E+01 0.862E+03 0.567E+01 0.359E+01 -.838E+03 -.208E+02 -.975E+01 -.241E+02 0.414E-02 0.100E-02 0.232E-02 0.151E+02 -.616E+01 0.862E+03 0.567E+01 -.359E+01 -.838E+03 -.208E+02 0.975E+01 -.241E+02 0.414E-02 -.100E-02 0.232E-02 0.614E+02 0.211E-11 0.274E+03 -.384E+02 -.687E-12 -.242E+03 -.230E+02 0.000E+00 -.320E+02 0.377E-02 -.531E-12 -.583E-02 -.135E+03 0.120E-12 -.949E+03 0.140E+03 -.816E-13 0.909E+03 -.518E+01 0.000E+00 0.396E+02 0.220E-01 -.180E-11 0.317E-02 0.418E+02 -.363E-13 0.872E+02 -.437E+02 -.376E-12 -.955E+02 0.188E+01 0.000E+00 0.829E+01 0.538E-03 0.211E-12 0.531E-04 0.894E+02 0.160E-12 -.930E+02 -.965E+02 -.590E-13 0.976E+02 0.707E+01 0.000E+00 -.469E+01 -.871E-04 0.352E-12 0.977E-04 0.538E+02 0.937E+01 0.149E+03 -.596E+02 -.952E+01 -.153E+03 0.580E+01 0.129E+00 0.371E+01 -.475E-03 0.864E-03 0.603E-03 0.538E+02 -.937E+01 0.149E+03 -.596E+02 0.952E+01 -.153E+03 0.580E+01 -.129E+00 0.371E+01 -.475E-03 -.864E-03 0.603E-03 -.904E+00 0.527E+02 0.310E+02 0.704E+00 -.579E+02 -.258E+02 0.184E+00 0.521E+01 -.518E+01 -.657E-03 0.795E-03 0.501E-03 -.904E+00 -.527E+02 0.310E+02 0.704E+00 0.579E+02 -.258E+02 0.184E+00 -.521E+01 -.518E+01 -.657E-03 -.795E-03 0.501E-03 -.418E+02 -.672E+01 0.732E+02 0.445E+02 0.507E+01 -.808E+02 -.271E+01 0.169E+01 0.758E+01 -.466E-03 0.123E-03 0.176E-03 -.418E+02 0.672E+01 0.732E+02 0.445E+02 -.507E+01 -.808E+02 -.271E+01 -.169E+01 0.758E+01 -.466E-03 -.123E-03 0.176E-03 0.203E+02 -.445E+02 -.191E+02 -.274E+02 0.478E+02 0.186E+02 0.707E+01 -.338E+01 0.486E+00 -.653E-04 -.104E-03 0.619E-04 0.203E+02 0.445E+02 -.191E+02 -.274E+02 -.478E+02 0.186E+02 0.707E+01 0.338E+01 0.486E+00 -.653E-04 0.104E-03 0.619E-04 -.628E+02 0.265E+02 -.691E+02 0.705E+02 -.255E+02 0.711E+02 -.773E+01 -.109E+01 -.199E+01 0.501E-03 0.430E-03 0.120E-03 -.628E+02 -.265E+02 -.691E+02 0.705E+02 0.255E+02 0.711E+02 -.773E+01 0.109E+01 -.199E+01 0.501E-03 -.430E-03 0.120E-03 -.570E+01 0.510E+02 0.532E+02 0.516E+01 -.547E+02 -.606E+02 0.567E+00 0.376E+01 0.735E+01 -.961E-03 0.297E-03 0.441E-04 -.570E+01 -.510E+02 0.532E+02 0.516E+01 0.547E+02 -.606E+02 0.567E+00 -.376E+01 0.735E+01 -.961E-03 -.297E-03 0.441E-04 0.849E+01 0.886E+02 0.974E+02 -.855E+01 -.965E+02 -.987E+02 0.715E-01 0.787E+01 0.132E+01 0.108E-03 0.453E-03 0.319E-03 0.849E+01 -.886E+02 0.974E+02 -.855E+01 0.965E+02 -.987E+02 0.715E-01 -.787E+01 0.132E+01 0.108E-03 -.453E-03 0.319E-03 -.151E+02 0.266E+01 0.139E+02 0.186E+02 -.146E+01 -.791E+01 -.348E+01 -.123E+01 -.597E+01 -.155E-03 0.494E-03 0.493E-03 -.151E+02 -.266E+01 0.139E+02 0.186E+02 0.146E+01 -.791E+01 -.348E+01 0.123E+01 -.597E+01 -.155E-03 -.494E-03 0.493E-03 -.360E+02 0.485E-12 -.218E+03 0.369E+02 0.137E-13 0.226E+03 -.883E+00 0.000E+00 -.848E+01 -.161E-03 0.753E-12 0.778E-03 -.931E+02 0.597E-13 -.535E+02 0.101E+03 0.161E-13 0.499E+02 -.773E+01 0.000E+00 0.363E+01 0.617E-03 0.727E-12 0.789E-03 0.440E+02 0.407E-13 0.527E+02 -.468E+02 -.819E-13 -.603E+02 0.277E+01 0.000E+00 0.761E+01 0.259E-03 -.259E-12 -.310E-03 -.391E+02 -.124E-13 -.180E+03 0.400E+02 -.381E-13 0.187E+03 -.818E+00 0.000E+00 -.697E+01 0.909E-03 -.263E-12 -.395E-03 0.932E+02 -.673E-12 -.116E+03 -.999E+02 -.535E-13 0.121E+03 0.665E+01 0.000E+00 -.524E+01 -.386E-03 -.317E-12 0.243E-04 -.106E+03 -.690E-13 -.558E+02 0.114E+03 -.733E-13 0.523E+02 -.773E+01 0.000E+00 0.352E+01 -.178E-03 -.220E-12 -.235E-03 -.505E+02 0.220E+02 0.966E+02 0.556E+02 -.244E+02 -.928E+02 -.507E+01 0.235E+01 -.380E+01 -.129E-04 -.327E-03 0.228E-03 -.505E+02 -.220E+02 0.966E+02 0.556E+02 0.244E+02 -.928E+02 -.507E+01 -.235E+01 -.380E+01 -.129E-04 0.327E-03 0.228E-03 0.200E+02 0.491E+02 0.193E+03 -.221E+02 -.553E+02 -.197E+03 0.210E+01 0.611E+01 0.398E+01 0.312E-03 -.478E-03 0.442E-03 0.200E+02 -.491E+02 0.193E+03 -.221E+02 0.553E+02 -.197E+03 0.210E+01 -.611E+01 0.398E+01 0.312E-03 0.478E-03 0.442E-03 0.629E+02 -.194E+02 -.164E+03 -.696E+02 0.175E+02 0.168E+03 0.671E+01 0.188E+01 -.429E+01 -.935E-03 0.558E-03 0.522E-03 0.629E+02 0.194E+02 -.164E+03 -.696E+02 -.175E+02 0.168E+03 0.671E+01 -.188E+01 -.429E+01 -.935E-03 -.558E-03 0.522E-03 -.917E+01 -.467E+02 -.163E+03 0.149E+02 0.502E+02 0.167E+03 -.571E+01 -.344E+01 -.393E+01 -.615E-03 0.417E-03 0.236E-03 -.917E+01 0.467E+02 -.163E+03 0.149E+02 -.502E+02 0.167E+03 -.571E+01 0.344E+01 -.393E+01 -.615E-03 -.417E-03 0.236E-03 0.433E+02 0.151E+02 -.191E+03 -.477E+02 -.125E+02 0.198E+03 0.443E+01 -.267E+01 -.636E+01 0.256E-03 0.504E-03 0.200E-03 0.433E+02 -.151E+02 -.191E+03 -.477E+02 0.125E+02 0.198E+03 0.443E+01 0.267E+01 -.636E+01 0.256E-03 -.504E-03 0.200E-03 -.116E+02 0.499E+02 -.132E+03 0.172E+02 -.530E+02 0.135E+03 -.559E+01 0.317E+01 -.208E+01 -.161E-03 0.696E-03 0.122E-03 -.116E+02 -.499E+02 -.132E+03 0.172E+02 0.530E+02 0.135E+03 -.559E+01 -.317E+01 -.208E+01 -.161E-03 -.696E-03 0.122E-03 0.176E+02 0.696E+02 0.167E+03 -.189E+02 -.771E+02 -.169E+03 0.126E+01 0.756E+01 0.169E+01 0.164E-03 -.269E-03 0.233E-03 0.176E+02 -.696E+02 0.167E+03 -.189E+02 0.771E+02 -.169E+03 0.126E+01 -.756E+01 0.169E+01 0.164E-03 0.269E-03 0.233E-03 0.456E+02 -.368E+02 0.198E+03 -.500E+02 0.417E+02 -.202E+03 0.439E+01 -.488E+01 0.436E+01 0.664E-04 -.142E-03 0.179E-03 0.456E+02 0.368E+02 0.198E+03 -.500E+02 -.417E+02 -.202E+03 0.439E+01 0.488E+01 0.436E+01 0.664E-04 0.142E-03 0.179E-03 -.169E+02 0.227E-12 0.146E+03 0.197E+02 -.110E-12 -.153E+03 -.277E+01 0.000E+00 0.677E+01 0.118E-03 0.196E-13 0.943E-04 0.654E+02 -.814E-13 -.205E+03 -.730E+02 -.205E-13 0.209E+03 0.761E+01 0.000E+00 -.375E+01 0.145E-02 -.278E-12 0.846E-03 0.848E+02 -.673E-13 0.519E+02 -.931E+02 -.130E-12 -.525E+02 0.822E+01 0.000E+00 0.557E+00 -.334E-03 -.892E-13 -.478E-03 -.797E+02 -.106E-12 -.211E+03 0.859E+02 -.113E-13 0.217E+03 -.622E+01 0.000E+00 -.579E+01 0.141E-02 -.243E-12 -.715E-03 ----------------------------------------------------------------------------------------------- 0.667E+02 0.277E-10 0.128E+03 -.796E-12 0.305E-12 0.662E-11 -.668E+02 0.000E+00 -.128E+03 -.536E-02 0.128E-11 0.100E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.95587 8.02780 1.53135 0.000093 0.000000 -0.004304 4.46052 8.02780 4.07070 0.000246 0.000000 -0.002951 5.58658 13.20305 4.57223 -0.002991 0.002961 0.000516 5.58658 2.85255 4.57223 -0.002991 -0.002961 0.000516 0.01985 0.00000 4.20288 -0.000668 0.000000 -0.001161 3.40955 0.00000 1.34728 -0.002611 0.000000 -0.000547 2.87331 4.94915 2.17888 0.001499 0.001318 -0.001520 2.87331 11.10645 2.17888 0.001499 -0.001318 -0.001520 8.87568 12.17316 3.26131 -0.003054 0.015009 0.006497 8.87568 3.88244 3.26131 -0.003054 -0.015009 0.006497 1.40091 12.19786 7.98153 0.000287 -0.000773 0.003997 1.40091 3.85774 7.98153 0.000287 0.000773 0.003997 8.39172 0.00000 8.22904 0.003347 0.000000 0.002563 3.45809 8.02780 7.96793 0.005153 0.000000 0.000443 6.17324 11.78904 8.21003 -0.003255 0.003233 0.005249 6.17324 4.26656 8.21003 -0.003255 -0.003233 0.005249 8.53486 13.35029 6.15901 -0.001291 0.004071 -0.002791 8.53486 2.70531 6.15901 -0.001291 -0.004071 -0.002791 3.78938 10.75178 5.93767 -0.004709 0.004737 0.009373 3.78938 5.30382 5.93767 -0.004709 -0.004737 0.009373 8.52279 13.28472 9.90479 -0.004778 0.001539 0.002574 8.52279 2.77088 9.90479 -0.004778 -0.001539 0.002574 3.57188 10.76024 9.81390 -0.015307 -0.000322 0.011668 3.57188 5.29536 9.81390 -0.015307 0.000322 0.011668 1.38080 8.02780 2.76930 0.000661 0.000000 0.004224 7.55944 8.02780 4.89475 0.002423 0.000000 0.005874 2.76210 14.11818 3.69308 -0.001173 -0.000595 0.000843 2.76210 1.93742 3.69308 -0.001173 0.000595 0.000843 6.44718 0.00000 2.00795 -0.001717 0.000000 0.003206 0.40407 0.00000 1.02204 0.001198 0.000000 -0.001200 5.69167 5.71471 1.17130 0.000161 -0.002545 0.004785 5.69167 10.34089 1.17130 0.000161 0.002545 0.004785 4.76856 11.64161 6.59810 0.007683 0.001225 0.006315 4.76856 4.41399 6.59810 0.007683 -0.001225 0.006315 9.50427 12.28249 6.44661 -0.009422 0.007579 0.002870 9.50427 3.77311 6.44661 -0.009422 -0.007579 0.002870 7.19565 13.04418 6.66460 0.013681 -0.003605 0.000972 7.19565 3.01142 6.66460 0.013681 0.003605 0.000972 9.02959 14.68100 6.61100 0.004831 -0.005301 0.008387 9.02959 1.37460 6.61100 0.004831 0.005301 0.008387 3.94393 9.35210 6.38951 -0.003262 -0.005607 0.008213 3.94393 6.70350 6.38951 -0.003262 0.005607 0.008213 2.38868 11.24294 6.19267 0.007021 -0.004093 -0.010490 2.38868 4.81266 6.19267 0.007021 0.004093 -0.010490 8.42265 13.47647 4.63182 0.001138 -0.015110 -0.019673 8.42265 2.57913 4.63182 0.001138 0.015110 -0.019673 4.03896 10.78415 4.45902 -0.005469 0.006396 -0.014490 4.03896 5.27145 4.45902 -0.005469 -0.006396 -0.014490 1.47354 8.02780 7.13094 -0.002084 0.000000 0.002075 7.81391 10.48171 3.18418 -0.016004 -0.007767 -0.003954 7.81391 5.57389 3.18418 -0.016004 0.007767 -0.003954 2.09051 14.03607 7.10993 -0.001676 -0.002873 0.003266 2.09051 2.01953 7.10993 -0.001676 0.002873 0.003266 7.33237 10.12265 7.51396 0.007493 0.000231 0.004191 7.33237 5.93295 7.51396 0.007493 -0.000231 0.004191 0.80812 10.99557 4.00943 0.007051 -0.004889 0.010493 0.80812 5.06003 4.00943 0.007051 0.004889 0.010493 2.98345 11.99354 9.15754 0.000119 -0.000193 -0.002772 2.98345 4.06206 9.15754 0.000119 0.000193 -0.002772 7.74905 12.06921 9.43848 0.006293 0.001132 -0.003982 7.74905 3.98639 9.43848 0.006293 -0.001132 -0.003982 0.24547 13.24556 9.21234 -0.005346 -0.001384 0.002970 0.24547 2.81004 9.21234 -0.005346 0.001384 0.002970 7.77296 14.50765 9.37806 0.004378 -0.004151 0.000035 7.77296 1.54795 9.37806 0.004378 0.004151 0.000035 2.85689 9.56780 9.14575 0.001901 0.007210 0.001105 2.85689 6.48780 9.14575 0.001901 -0.007210 0.001105 5.00869 10.70472 9.42546 0.009857 -0.002429 -0.002341 5.00869 5.35088 9.42546 0.009857 0.002429 -0.002341 8.64121 13.33100 11.33927 0.004466 0.005259 -0.005283 8.64121 2.72460 11.33927 0.004466 -0.005259 -0.005283 3.36361 10.74105 11.23517 0.005719 -0.006800 -0.010087 3.36361 5.31455 11.23517 0.005719 0.006800 -0.010087 5.35947 8.02780 8.67336 -0.002953 0.000000 -0.005270 6.51197 0.00000 7.33173 -0.005028 0.000000 -0.001825 0.74141 0.00000 8.82229 0.008825 0.000000 0.010292 0.58377 2.95807 2.00617 0.002361 -0.003575 -0.001336 0.58377 13.09753 2.00617 0.002361 0.003575 -0.001336 5.28543 13.61865 8.71226 -0.004343 -0.004642 -0.009401 5.28543 2.43695 8.71226 -0.004343 0.004642 -0.009401 0.43167 10.39513 8.63724 0.001245 0.001578 -0.000046 0.43167 5.66047 8.63724 0.001245 -0.001578 -0.000046 7.28020 3.11950 2.07526 -0.004738 -0.002417 -0.000192 7.28020 12.93610 2.07526 -0.004738 0.002417 -0.000192 5.32977 0.00000 4.82386 0.000457 0.000000 0.001444 0.89857 0.00000 11.40691 -0.020182 0.000000 0.011703 1.23542 8.02780 6.19187 -0.003758 0.000000 -0.002378 0.64886 8.02780 7.64513 -0.001364 0.000000 0.005444 6.96060 10.44593 2.64419 0.011174 -0.000350 -0.000506 6.96060 5.60967 2.64419 0.011174 0.000350 -0.000506 7.77283 9.76501 3.87933 0.007504 0.003890 -0.005549 7.77283 6.29059 3.87933 0.007504 -0.003890 -0.005549 2.38832 13.84370 6.19870 -0.001218 0.000323 -0.000154 2.38832 2.21190 6.19870 -0.001218 -0.000323 -0.000154 1.19999 14.45708 7.01288 0.003185 0.002691 -0.001551 1.19999 1.59852 7.01288 0.003185 -0.002691 -0.001551 8.28616 10.24496 7.73119 0.004053 0.001472 0.000890 8.28616 5.81064 7.73119 0.004053 -0.001472 0.000890 7.28831 9.68524 6.64345 0.005210 0.001790 -0.004231 7.28831 6.37036 6.64345 0.005210 -0.001790 -0.004231 0.80530 10.02242 3.85609 -0.000869 0.003750 -0.001507 0.80530 6.03318 3.85609 -0.000869 -0.003750 -0.001507 1.32055 11.15091 4.87039 -0.002752 0.003305 -0.002812 1.32055 4.90469 4.87039 -0.002752 -0.003305 -0.002812 5.48125 8.02780 9.63701 0.003712 0.000000 -0.007848 6.24283 8.02780 8.27534 -0.000993 0.000000 -0.002371 6.16088 0.00000 6.41629 -0.000337 0.000000 0.000860 0.87513 0.00000 9.82271 -0.004544 0.000000 -0.005277 5.73777 0.00000 7.91863 0.000216 0.000000 0.002101 1.62464 0.00000 8.42539 -0.003808 0.000000 -0.002722 1.34239 2.59912 2.57561 -0.002660 0.001872 -0.001633 1.34239 13.45648 2.57561 -0.002660 -0.001872 -0.001633 0.31205 2.14631 1.49432 -0.003803 0.000784 -0.001721 0.31205 13.90929 1.49432 -0.003803 -0.000784 -0.001721 4.49795 13.40343 9.25706 -0.000115 -0.003592 0.001053 4.49795 2.65217 9.25706 -0.000115 0.003592 0.001053 6.00031 14.05581 9.24525 0.001159 -0.000938 0.004944 6.00031 1.99979 9.24525 0.001159 0.000938 0.004944 9.52139 10.70793 9.41435 0.003115 0.002086 0.002349 9.52139 5.34767 9.41435 0.003115 -0.002086 0.002349 1.27305 9.92872 8.97075 -0.000513 -0.001803 0.000016 1.27305 6.12688 8.97075 -0.000513 0.001803 0.000016 7.10566 2.17254 1.84607 0.000309 0.005231 0.003604 7.10566 13.88306 1.84607 0.000309 -0.005231 0.003604 6.72128 3.71424 1.51834 0.000973 -0.001949 0.002162 6.72128 12.34136 1.51834 0.000973 0.001949 0.002162 5.68307 0.00000 3.88878 -0.003320 0.000000 0.002289 0.03953 0.00000 11.86192 0.000213 0.000000 -0.011021 4.35610 0.00000 4.73630 -0.004125 0.000000 0.000440 1.59154 0.00000 12.08342 -0.019293 0.000000 -0.006724 ----------------------------------------------------------------------------------- total drift: -0.052759 0.000000 0.006236 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4827278798 eV energy without entropy= -680.4827278798 energy(sigma->0) = -680.48272788 d Force = 0.2094171E-03[ 0.151E-03, 0.267E-03] d Energy = 0.2131527E-03-0.374E-05 d Force =-0.4729327E+00[-0.473E+00,-0.473E+00] d Ewald =-0.4729329E+00 0.197E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000213 1 .order -0.000209 -0.000267 -0.000151 (g-gl).g = 0.975E-03 g.g = 0.100E-02 gl.gl = 0.129E-02 g(Force) = 0.100E-02 g(Stress)= 0.000E+00 ortho = 0.601E-04 gamma = 0.75836 trial = 0.25514 opt step = 0.58804 (harmonic = 0.58804) maximal distance =0.00207993 next E = -680.482823 (d E = -0.00031) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.2533152E-03 (-0.6698252E-02) number of electron 559.9999996 magnetization augmentation part 34.9621994 magnetization free energy = -0.670953744732E+03 energy without entropy= -0.670953744732E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1199792E-03 (-0.1431450E-03) number of electron 559.9999996 magnetization augmentation part 34.9618630 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0863 1.0863 free energy = -0.670953864711E+03 energy without entropy= -0.670953864711E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.9217554E-05 (-0.3912079E-05) number of electron 559.9999996 magnetization augmentation part 34.9618630 magnetization free energy = -0.670953855494E+03 energy without entropy= -0.670953855494E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0960 2 -39.8088 3 -39.5825 4 -39.5825 5 -39.9230 6 -40.5842 7 -40.4911 8 -40.4911 9 -44.2089 10 -44.2089 11 -42.4133 12 -42.4133 13 -42.3419 14 -42.3779 15 -42.3180 16 -42.3180 17 -99.0815 18 -99.0815 19 -98.7310 20 -98.7310 21 -97.1068 22 -97.1068 23 -97.2302 24 -97.2302 25 -98.1554 26 -98.3682 27 -98.1880 28 -98.1880 29 -98.0991 30 -97.5054 31 -98.1258 32 -98.1258 33 -78.2758 34 -78.2758 35 -78.5370 36 -78.5370 37 -78.5175 38 -78.5175 39 -78.6948 40 -78.6948 41 -78.2794 42 -78.2794 43 -78.4127 44 -78.4127 45 -78.9784 46 -78.9784 47 -78.2558 48 -78.2558 49 -79.3996 50 -80.2952 51 -80.2952 52 -78.9258 53 -78.9258 54 -79.0065 55 -79.0065 56 -79.9892 57 -79.9892 58 -77.0430 59 -77.0430 60 -76.8809 61 -76.8809 62 -76.8390 63 -76.8390 64 -76.9899 65 -76.9899 66 -77.2152 67 -77.2152 68 -76.9457 69 -76.9457 70 -76.1856 71 -76.1856 72 -76.2980 73 -76.2980 74 -78.5378 75 -78.6494 76 -77.9801 77 -80.2113 78 -80.2113 79 -78.1346 80 -78.1346 81 -78.5470 82 -78.5470 83 -80.3665 84 -80.3665 85 -79.5800 86 -77.9146 87 -43.4555 88 -43.2353 89 -43.3036 90 -43.3036 91 -43.5192 92 -43.5192 93 -42.7859 94 -42.7859 95 -42.4320 96 -42.4320 97 -42.3963 98 -42.3963 99 -42.9012 100 -42.9012 101 -43.6389 102 -43.6389 103 -42.6405 104 -42.6405 105 -42.3554 106 -42.4952 107 -42.3616 108 -40.8463 109 -42.5900 110 -42.2740 111 -43.2197 112 -43.2197 113 -43.4016 114 -43.4016 115 -41.7116 116 -41.7116 117 -41.4471 118 -41.4471 119 -42.1780 120 -42.1780 121 -41.3530 122 -41.3530 123 -43.6916 124 -43.6916 125 -43.7855 126 -43.7855 127 -42.9115 128 -41.6948 129 -43.4531 130 -41.9954 E-fermi : -2.6583 XC(G=0): -3.8727 alpha+bet : -3.0568 Fermi energy: -2.6582898120 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7964 2.00000 2 -33.2991 2.00000 3 -33.2134 2.00000 4 -33.2133 2.00000 5 -32.6387 2.00000 6 -32.5356 2.00000 7 -32.3253 2.00000 8 -32.3248 2.00000 9 -27.5132 2.00000 10 -27.5061 2.00000 11 -27.1042 2.00000 12 -27.0960 2.00000 13 -25.5875 2.00000 14 -25.5811 2.00000 15 -25.4498 2.00000 16 -25.4441 2.00000 17 -24.9969 2.00000 18 -24.9951 2.00000 19 -24.7860 2.00000 20 -24.7830 2.00000 21 -24.7561 2.00000 22 -24.7542 2.00000 23 -24.5044 2.00000 24 -24.5027 2.00000 25 -24.2536 2.00000 26 -24.1180 2.00000 27 -23.7479 2.00000 28 -23.7176 2.00000 29 -23.6876 2.00000 30 -23.6719 2.00000 31 -23.4086 2.00000 32 -23.3501 2.00000 33 -23.3392 2.00000 34 -23.3148 2.00000 35 -23.3125 2.00000 36 -23.2635 2.00000 37 -23.2030 2.00000 38 -23.1878 2.00000 39 -23.1065 2.00000 40 -23.0993 2.00000 41 -23.0261 2.00000 42 -22.9661 2.00000 43 -22.9022 2.00000 44 -22.8855 2.00000 45 -22.8342 2.00000 46 -22.7656 2.00000 47 -22.7603 2.00000 48 -22.7421 2.00000 49 -22.7353 2.00000 50 -22.3866 2.00000 51 -21.5129 2.00000 52 -21.5032 2.00000 53 -21.4282 2.00000 54 -21.4240 2.00000 55 -21.3813 2.00000 56 -21.3595 2.00000 57 -21.3302 2.00000 58 -21.3158 2.00000 59 -21.2678 2.00000 60 -21.2553 2.00000 61 -21.2371 2.00000 62 -21.2227 2.00000 63 -17.9975 2.00000 64 -17.8896 2.00000 65 -17.8211 2.00000 66 -17.7771 2.00000 67 -17.7616 2.00000 68 -17.6704 2.00000 69 -17.6474 2.00000 70 -17.3145 2.00000 71 -17.2365 2.00000 72 -17.1727 2.00000 73 -17.1429 2.00000 74 -16.8263 2.00000 75 -16.7801 2.00000 76 -16.7566 2.00000 77 -16.7308 2.00000 78 -16.7153 2.00000 79 -16.7067 2.00000 80 -16.6432 2.00000 81 -16.6417 2.00000 82 -16.5393 2.00000 83 -16.1652 2.00000 84 -16.1545 2.00000 85 -16.0691 2.00000 86 -16.0667 2.00000 87 -16.0361 2.00000 88 -16.0176 2.00000 89 -15.8872 2.00000 90 -15.8699 2.00000 91 -15.8483 2.00000 92 -15.8400 2.00000 93 -15.8293 2.00000 94 -15.8242 2.00000 95 -13.4781 2.00000 96 -13.3216 2.00000 97 -13.1965 2.00000 98 -13.1159 2.00000 99 -12.9961 2.00000 100 -12.8187 2.00000 101 -12.6428 2.00000 102 -12.5463 2.00000 103 -12.4064 2.00000 104 -12.3575 2.00000 105 -12.2338 2.00000 106 -12.2194 2.00000 107 -12.1939 2.00000 108 -12.0431 2.00000 109 -11.8441 2.00000 110 -11.8403 2.00000 111 -11.7425 2.00000 112 -11.6774 2.00000 113 -11.6683 2.00000 114 -11.6040 2.00000 115 -11.5445 2.00000 116 -11.3470 2.00000 117 -11.3198 2.00000 118 -11.1668 2.00000 119 -11.0938 2.00000 120 -11.0254 2.00000 121 -10.9677 2.00000 122 -10.9567 2.00000 123 -10.8945 2.00000 124 -10.8473 2.00000 125 -10.7631 2.00000 126 -10.7539 2.00000 127 -10.7028 2.00000 128 -10.6601 2.00000 129 -10.5909 2.00000 130 -10.5850 2.00000 131 -10.4982 2.00000 132 -10.4090 2.00000 133 -10.3845 2.00000 134 -10.2067 2.00000 135 -10.1633 2.00000 136 -10.0991 2.00000 137 -10.0836 2.00000 138 -10.0478 2.00000 139 -9.9564 2.00000 140 -9.9244 2.00000 141 -9.6945 2.00000 142 -9.6578 2.00000 143 -9.5515 2.00000 144 -9.4221 2.00000 145 -9.3752 2.00000 146 -9.3735 2.00000 147 -9.3497 2.00000 148 -9.2792 2.00000 149 -9.2521 2.00000 150 -8.9909 2.00000 151 -8.9721 2.00000 152 -8.9121 2.00000 153 -8.8966 2.00000 154 -8.7078 2.00000 155 -8.4050 2.00000 156 -8.3640 2.00000 157 -8.3497 2.00000 158 -8.3231 2.00000 159 -8.2201 2.00000 160 -8.1684 2.00000 161 -8.0550 2.00000 162 -8.0088 2.00000 163 -7.9671 2.00000 164 -7.9033 2.00000 165 -7.8964 2.00000 166 -7.8393 2.00000 167 -7.8038 2.00000 168 -7.7726 2.00000 169 -7.7427 2.00000 170 -7.6686 2.00000 171 -7.6667 2.00000 172 -7.5827 2.00000 173 -7.5079 2.00000 174 -7.4538 2.00000 175 -7.4453 2.00000 176 -7.3332 2.00000 177 -7.3261 2.00000 178 -7.2858 2.00000 179 -7.2823 2.00000 180 -7.2440 2.00000 181 -7.2269 2.00000 182 -7.1985 2.00000 183 -7.1771 2.00000 184 -7.1074 2.00000 185 -7.0676 2.00000 186 -7.0668 2.00000 187 -7.0046 2.00000 188 -6.9822 2.00000 189 -6.9318 2.00000 190 -6.9081 2.00000 191 -6.8983 2.00000 192 -6.8367 2.00000 193 -6.7595 2.00000 194 -6.7032 2.00000 195 -6.7010 2.00000 196 -6.6459 2.00000 197 -6.6116 2.00000 198 -6.5367 2.00000 199 -6.4546 2.00000 200 -6.4409 2.00000 201 -6.4128 2.00000 202 -6.3406 2.00000 203 -6.2421 2.00000 204 -6.2212 2.00000 205 -6.1975 2.00000 206 -6.1266 2.00000 207 -6.1146 2.00000 208 -6.0870 2.00000 209 -6.0794 2.00000 210 -6.0632 2.00000 211 -6.0516 2.00000 212 -6.0233 2.00000 213 -6.0112 2.00000 214 -6.0106 2.00000 215 -6.0061 2.00000 216 -5.9731 2.00000 217 -5.9465 2.00000 218 -5.9359 2.00000 219 -5.9062 2.00000 220 -5.8857 2.00000 221 -5.8809 2.00000 222 -5.8767 2.00000 223 -5.8194 2.00000 224 -5.8075 2.00000 225 -5.7787 2.00000 226 -5.7776 2.00000 227 -5.7561 2.00000 228 -5.7335 2.00000 229 -5.6966 2.00000 230 -5.6851 2.00000 231 -5.6562 2.00000 232 -5.6392 2.00000 233 -5.6285 2.00000 234 -5.5417 2.00000 235 -5.5237 2.00000 236 -5.4659 2.00000 237 -5.4185 2.00000 238 -5.3194 2.00000 239 -5.2924 2.00000 240 -5.2591 2.00000 241 -5.2185 2.00000 242 -5.1923 2.00000 243 -5.1609 2.00000 244 -5.1524 2.00000 245 -5.1357 2.00000 246 -5.1039 2.00000 247 -5.0919 2.00000 248 -5.0832 2.00000 249 -5.0648 2.00000 250 -5.0424 2.00000 251 -5.0199 2.00000 252 -5.0147 2.00000 253 -5.0021 2.00000 254 -4.9893 2.00000 255 -4.9666 2.00000 256 -4.9282 2.00000 257 -4.8780 2.00000 258 -4.8272 2.00000 259 -4.8099 2.00000 260 -4.7878 2.00000 261 -4.7871 2.00000 262 -4.7429 2.00000 263 -4.7311 2.00000 264 -4.7045 2.00000 265 -4.6820 2.00000 266 -4.5782 2.00000 267 -4.4600 2.00000 268 -4.3190 2.00000 269 -3.9162 2.00000 270 -3.7444 2.00000 271 -3.6081 2.00000 272 -3.4693 2.00000 273 -3.1590 2.00000 274 -3.1045 2.00000 275 -3.1002 2.00000 276 -3.0728 2.00000 277 -3.0268 2.00000 278 -2.9455 2.00000 279 -2.9227 2.00000 280 -2.9025 2.00000 281 -0.5602 0.00000 282 0.2217 0.00000 283 0.2590 0.00000 284 0.6968 0.00000 285 1.1237 0.00000 286 1.1832 0.00000 287 1.1999 0.00000 288 1.3668 0.00000 289 1.4646 0.00000 290 1.5491 0.00000 291 1.7358 0.00000 292 1.7623 0.00000 293 1.8145 0.00000 294 1.8564 0.00000 295 1.9839 0.00000 296 2.0517 0.00000 297 2.0931 0.00000 298 2.1842 0.00000 299 2.2377 0.00000 300 2.2623 0.00000 301 2.3578 0.00000 302 2.3856 0.00000 303 2.4391 0.00000 304 2.4792 0.00000 305 2.5832 0.00000 306 2.6359 0.00000 307 2.7013 0.00000 308 2.7813 0.00000 309 2.7937 0.00000 310 2.8030 0.00000 311 2.8566 0.00000 312 2.8771 0.00000 313 2.9110 0.00000 314 2.9658 0.00000 315 3.0569 0.00000 316 3.0592 0.00000 317 3.1419 0.00000 318 3.1714 0.00000 319 3.1883 0.00000 320 3.1982 0.00000 321 3.2903 0.00000 322 3.2935 0.00000 323 3.3400 0.00000 324 3.3807 0.00000 325 3.4239 0.00000 326 3.4294 0.00000 327 3.5057 0.00000 328 3.5124 0.00000 329 3.5528 0.00000 330 3.5536 0.00000 331 3.6142 0.00000 332 3.6740 0.00000 333 3.6743 0.00000 334 3.7266 0.00000 335 3.7292 0.00000 336 3.7608 0.00000 337 3.7927 0.00000 338 3.8355 0.00000 339 3.8821 0.00000 340 3.8920 0.00000 341 3.9414 0.00000 342 3.9445 0.00000 343 3.9852 0.00000 344 4.0182 0.00000 345 4.0292 0.00000 346 4.0495 0.00000 347 4.0569 0.00000 348 4.0907 0.00000 349 4.1287 0.00000 350 4.1437 0.00000 351 4.1747 0.00000 352 4.1808 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7964 2.00000 2 -33.2991 2.00000 3 -33.2134 2.00000 4 -33.2133 2.00000 5 -32.6387 2.00000 6 -32.5356 2.00000 7 -32.3253 2.00000 8 -32.3248 2.00000 9 -27.5131 2.00000 10 -27.5060 2.00000 11 -27.1044 2.00000 12 -27.0962 2.00000 13 -25.5868 2.00000 14 -25.5806 2.00000 15 -25.4504 2.00000 16 -25.4448 2.00000 17 -24.9970 2.00000 18 -24.9951 2.00000 19 -24.7861 2.00000 20 -24.7830 2.00000 21 -24.7561 2.00000 22 -24.7543 2.00000 23 -24.5040 2.00000 24 -24.5023 2.00000 25 -24.2536 2.00000 26 -24.1181 2.00000 27 -23.7473 2.00000 28 -23.7171 2.00000 29 -23.6900 2.00000 30 -23.6738 2.00000 31 -23.4081 2.00000 32 -23.3491 2.00000 33 -23.3364 2.00000 34 -23.3157 2.00000 35 -23.3114 2.00000 36 -23.2630 2.00000 37 -23.2032 2.00000 38 -23.1880 2.00000 39 -23.1042 2.00000 40 -23.0981 2.00000 41 -23.0261 2.00000 42 -22.9672 2.00000 43 -22.9047 2.00000 44 -22.8870 2.00000 45 -22.8341 2.00000 46 -22.7651 2.00000 47 -22.7596 2.00000 48 -22.7431 2.00000 49 -22.7362 2.00000 50 -22.3866 2.00000 51 -21.5104 2.00000 52 -21.5008 2.00000 53 -21.4194 2.00000 54 -21.4176 2.00000 55 -21.3816 2.00000 56 -21.3568 2.00000 57 -21.3399 2.00000 58 -21.3253 2.00000 59 -21.2692 2.00000 60 -21.2572 2.00000 61 -21.2371 2.00000 62 -21.2228 2.00000 63 -18.0006 2.00000 64 -17.8896 2.00000 65 -17.8213 2.00000 66 -17.7713 2.00000 67 -17.7620 2.00000 68 -17.6815 2.00000 69 -17.6525 2.00000 70 -17.3142 2.00000 71 -17.2361 2.00000 72 -17.1435 2.00000 73 -17.1395 2.00000 74 -16.8262 2.00000 75 -16.7798 2.00000 76 -16.7566 2.00000 77 -16.7301 2.00000 78 -16.7155 2.00000 79 -16.7084 2.00000 80 -16.6421 2.00000 81 -16.6410 2.00000 82 -16.5598 2.00000 83 -16.1643 2.00000 84 -16.1551 2.00000 85 -16.0694 2.00000 86 -16.0682 2.00000 87 -16.0367 2.00000 88 -16.0175 2.00000 89 -15.8865 2.00000 90 -15.8703 2.00000 91 -15.8482 2.00000 92 -15.8381 2.00000 93 -15.8301 2.00000 94 -15.8243 2.00000 95 -13.4290 2.00000 96 -13.2710 2.00000 97 -13.1876 2.00000 98 -13.1208 2.00000 99 -13.0559 2.00000 100 -12.9015 2.00000 101 -12.6391 2.00000 102 -12.5458 2.00000 103 -12.4031 2.00000 104 -12.3550 2.00000 105 -12.2357 2.00000 106 -12.2192 2.00000 107 -12.1948 2.00000 108 -12.0406 2.00000 109 -11.8784 2.00000 110 -11.8663 2.00000 111 -11.7587 2.00000 112 -11.6640 2.00000 113 -11.6319 2.00000 114 -11.5329 2.00000 115 -11.5287 2.00000 116 -11.3377 2.00000 117 -11.3261 2.00000 118 -11.1948 2.00000 119 -11.1043 2.00000 120 -11.0653 2.00000 121 -10.9374 2.00000 122 -10.9086 2.00000 123 -10.9055 2.00000 124 -10.8515 2.00000 125 -10.7977 2.00000 126 -10.7951 2.00000 127 -10.7415 2.00000 128 -10.6587 2.00000 129 -10.5791 2.00000 130 -10.5700 2.00000 131 -10.4432 2.00000 132 -10.4096 2.00000 133 -10.3722 2.00000 134 -10.1718 2.00000 135 -10.1590 2.00000 136 -10.0942 2.00000 137 -10.0881 2.00000 138 -10.0505 2.00000 139 -9.9690 2.00000 140 -9.9198 2.00000 141 -9.7141 2.00000 142 -9.6809 2.00000 143 -9.5615 2.00000 144 -9.4248 2.00000 145 -9.4103 2.00000 146 -9.3546 2.00000 147 -9.3248 2.00000 148 -9.2778 2.00000 149 -9.1407 2.00000 150 -9.0410 2.00000 151 -8.9843 2.00000 152 -8.9506 2.00000 153 -8.8892 2.00000 154 -8.6835 2.00000 155 -8.4514 2.00000 156 -8.4103 2.00000 157 -8.3757 2.00000 158 -8.3033 2.00000 159 -8.2139 2.00000 160 -8.1651 2.00000 161 -7.9926 2.00000 162 -7.9887 2.00000 163 -7.9638 2.00000 164 -7.9581 2.00000 165 -7.9190 2.00000 166 -7.8409 2.00000 167 -7.7698 2.00000 168 -7.7648 2.00000 169 -7.7334 2.00000 170 -7.6474 2.00000 171 -7.6404 2.00000 172 -7.5702 2.00000 173 -7.4963 2.00000 174 -7.4873 2.00000 175 -7.4741 2.00000 176 -7.4096 2.00000 177 -7.3913 2.00000 178 -7.2837 2.00000 179 -7.2339 2.00000 180 -7.2151 2.00000 181 -7.1743 2.00000 182 -7.1567 2.00000 183 -7.1213 2.00000 184 -7.0845 2.00000 185 -7.0580 2.00000 186 -7.0470 2.00000 187 -7.0271 2.00000 188 -6.9414 2.00000 189 -6.9387 2.00000 190 -6.8871 2.00000 191 -6.8857 2.00000 192 -6.8210 2.00000 193 -6.8209 2.00000 194 -6.7201 2.00000 195 -6.7175 2.00000 196 -6.6923 2.00000 197 -6.6663 2.00000 198 -6.5335 2.00000 199 -6.4468 2.00000 200 -6.4117 2.00000 201 -6.3557 2.00000 202 -6.3105 2.00000 203 -6.2769 2.00000 204 -6.2220 2.00000 205 -6.1906 2.00000 206 -6.1473 2.00000 207 -6.1104 2.00000 208 -6.0828 2.00000 209 -6.0499 2.00000 210 -6.0495 2.00000 211 -6.0293 2.00000 212 -6.0246 2.00000 213 -6.0171 2.00000 214 -6.0014 2.00000 215 -5.9909 2.00000 216 -5.9905 2.00000 217 -5.9745 2.00000 218 -5.9551 2.00000 219 -5.9197 2.00000 220 -5.9120 2.00000 221 -5.8672 2.00000 222 -5.8659 2.00000 223 -5.8496 2.00000 224 -5.8068 2.00000 225 -5.7918 2.00000 226 -5.7782 2.00000 227 -5.7619 2.00000 228 -5.7489 2.00000 229 -5.7070 2.00000 230 -5.6896 2.00000 231 -5.6802 2.00000 232 -5.6285 2.00000 233 -5.6140 2.00000 234 -5.5045 2.00000 235 -5.4929 2.00000 236 -5.4618 2.00000 237 -5.4040 2.00000 238 -5.3413 2.00000 239 -5.2826 2.00000 240 -5.2744 2.00000 241 -5.2013 2.00000 242 -5.1962 2.00000 243 -5.1718 2.00000 244 -5.1582 2.00000 245 -5.1538 2.00000 246 -5.1189 2.00000 247 -5.1172 2.00000 248 -5.1005 2.00000 249 -5.0822 2.00000 250 -5.0505 2.00000 251 -5.0500 2.00000 252 -5.0170 2.00000 253 -5.0152 2.00000 254 -4.9626 2.00000 255 -4.9241 2.00000 256 -4.9172 2.00000 257 -4.8839 2.00000 258 -4.8766 2.00000 259 -4.8228 2.00000 260 -4.7995 2.00000 261 -4.7767 2.00000 262 -4.7485 2.00000 263 -4.7326 2.00000 264 -4.7083 2.00000 265 -4.6895 2.00000 266 -4.5750 2.00000 267 -4.4587 2.00000 268 -4.3215 2.00000 269 -3.8695 2.00000 270 -3.7053 2.00000 271 -3.6475 2.00000 272 -3.5087 2.00000 273 -3.1614 2.00000 274 -3.1033 2.00000 275 -3.1011 2.00000 276 -3.0777 2.00000 277 -3.0091 2.00000 278 -2.9370 2.00000 279 -2.9350 2.00000 280 -2.9125 2.00000 281 -0.0680 0.00000 282 -0.0376 0.00000 283 0.5470 0.00000 284 0.7214 0.00000 285 0.7526 0.00000 286 0.9033 0.00000 287 0.9276 0.00000 288 1.2256 0.00000 289 1.6150 0.00000 290 1.7078 0.00000 291 1.7283 0.00000 292 1.7757 0.00000 293 1.8694 0.00000 294 1.8969 0.00000 295 1.9835 0.00000 296 2.0825 0.00000 297 2.1230 0.00000 298 2.1479 0.00000 299 2.2298 0.00000 300 2.3542 0.00000 301 2.3753 0.00000 302 2.4268 0.00000 303 2.5150 0.00000 304 2.5619 0.00000 305 2.5890 0.00000 306 2.6387 0.00000 307 2.6919 0.00000 308 2.6986 0.00000 309 2.7771 0.00000 310 2.8007 0.00000 311 2.8346 0.00000 312 2.8960 0.00000 313 2.9210 0.00000 314 3.0025 0.00000 315 3.0323 0.00000 316 3.0949 0.00000 317 3.1705 0.00000 318 3.1766 0.00000 319 3.2194 0.00000 320 3.2341 0.00000 321 3.2381 0.00000 322 3.2604 0.00000 323 3.2832 0.00000 324 3.3642 0.00000 325 3.3963 0.00000 326 3.4273 0.00000 327 3.4588 0.00000 328 3.4801 0.00000 329 3.5344 0.00000 330 3.5918 0.00000 331 3.6061 0.00000 332 3.6508 0.00000 333 3.6661 0.00000 334 3.7318 0.00000 335 3.7552 0.00000 336 3.7579 0.00000 337 3.7787 0.00000 338 3.8047 0.00000 339 3.8068 0.00000 340 3.8177 0.00000 341 3.8714 0.00000 342 3.9060 0.00000 343 3.9101 0.00000 344 3.9374 0.00000 345 3.9720 0.00000 346 4.0522 0.00000 347 4.0524 0.00000 348 4.0851 0.00000 349 4.1128 0.00000 350 4.1191 0.00000 351 4.1658 0.00000 352 4.1723 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.522 -1.094 -0.000 0.001 -0.001 -0.000 0.001 -0.001 -1.094 -1.336 -0.000 0.003 -0.001 -0.000 0.003 -0.001 -0.000 -0.000 -18.261 0.000 0.000 -17.962 0.000 0.000 0.001 0.003 0.000 -18.267 0.007 0.000 -17.967 0.007 -0.001 -0.001 0.000 0.007 -18.258 0.000 0.007 -17.959 -0.000 -0.000 -17.962 0.000 0.000 -17.660 0.000 0.000 0.001 0.003 0.000 -17.967 0.007 0.000 -17.665 0.007 -0.001 -0.001 0.000 0.007 -17.959 0.000 0.007 -17.658 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 0.000 0.000 0.002 -0.000 0.000 0.002 -0.000 0.000 -0.003 -0.001 0.000 0.003 0.001 0.000 0.003 0.001 0.006 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.021 0.000 -0.048 0.021 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.195 0.000 -0.224 0.088 0.000 0.190 -0.074 0.000 0.000 -0.009 0.008 0.001 0.000 0.000 3.150 0.000 0.000 -1.137 0.000 0.000 0.056 -0.040 0.000 0.000 0.000 0.047 -0.224 0.000 2.596 0.368 0.000 -0.651 -0.296 0.000 0.000 -0.037 0.005 0.008 -0.021 0.088 0.000 0.368 3.169 0.000 -0.296 -1.136 0.000 0.000 -0.015 -0.026 -0.026 0.000 0.000 -1.137 0.000 0.000 1.136 0.000 0.000 -0.049 0.032 0.000 0.000 0.000 -0.048 0.190 0.000 -0.651 -0.296 0.000 0.714 0.226 0.000 0.000 0.029 -0.003 -0.007 0.021 -0.074 0.000 -0.296 -1.136 0.000 0.226 1.115 0.000 0.000 0.013 0.020 0.025 0.000 0.000 0.056 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.040 0.000 0.000 0.032 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.009 0.000 -0.037 -0.015 0.000 0.029 0.013 0.000 0.000 0.005 -0.001 -0.001 -0.004 0.008 0.000 0.005 -0.026 0.000 -0.003 0.020 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.008 -0.026 0.000 -0.007 0.025 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130467 Edisp (eV): -9.52897 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127401.47965126722.60244************ -0.00000 -0.00000 710.82734 Hartree136409.81159136414.12834************ 0.00000 -0.00000 440.75662 E(xc) -2505.59491 -2509.42558 -2506.58993 0.00000 0.00000 2.14103 Local ************************254697.99445 0.00000 0.00000 -1101.82146 n-local -683.14029 -691.88395 -680.63208 0.00000 -0.00000 -2.80214 augment 154.46537 170.04547 155.97056 0.00000 0.00000 -2.63189 Kinetic 10155.96055 10374.38552 10178.45429 -0.00000 -0.00000 -46.83109 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.71060 -11.19617 -8.36080 -0.00000 -0.00000 0.41103 ------------------------------------------------------------------------------------- Total -5.59863 -5.77256 -3.53872 0.00000 0.00000 0.04943 in kB -2.32740 -2.39971 -1.47108 0.00000 0.00000 0.02055 external pressure = -2.07 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.602E+02 0.249E-11 0.134E+04 0.597E+02 0.572E-12 -.133E+04 0.577E+00 0.000E+00 -.137E+01 0.239E-03 -.302E-12 -.389E-03 -.513E+02 0.283E-11 0.874E+03 0.507E+02 0.830E-12 -.871E+03 0.542E+00 0.000E+00 -.318E+01 -.140E-03 -.223E-12 -.716E-03 0.865E+02 -.658E+02 0.666E+03 -.867E+02 0.653E+02 -.664E+03 0.106E+00 0.426E+00 -.240E+01 -.569E-03 0.408E-02 -.240E-02 0.865E+02 0.658E+02 0.666E+03 -.867E+02 -.653E+02 -.664E+03 0.106E+00 -.426E+00 -.240E+01 -.569E-03 -.408E-02 -.240E-02 -.826E+02 0.135E-11 0.774E+03 0.822E+02 -.220E-11 -.774E+03 0.332E+00 0.000E+00 -.611E+00 0.153E-02 0.189E-11 0.403E-02 -.605E+02 -.977E-12 0.135E+04 0.592E+02 -.556E-12 -.134E+04 0.130E+01 0.000E+00 -.255E+01 0.135E-03 0.389E-12 0.361E-02 -.613E+01 -.440E+02 0.135E+04 0.727E+01 0.445E+02 -.135E+04 -.105E+01 -.443E+00 -.307E+01 0.444E-03 -.535E-02 -.813E-03 -.613E+01 0.440E+02 0.135E+04 0.727E+01 -.445E+02 -.135E+04 -.105E+01 0.443E+00 -.307E+01 0.444E-03 0.535E-02 -.813E-03 -.454E+01 0.211E+02 0.230E+03 0.426E+01 -.204E+02 -.229E+03 0.284E+00 -.623E+00 -.106E+01 0.941E-04 0.176E-02 0.698E-03 -.454E+01 -.211E+02 0.230E+03 0.426E+01 0.204E+02 -.229E+03 0.284E+00 0.623E+00 -.106E+01 0.941E-04 -.176E-02 0.698E-03 -.140E+02 0.615E+01 -.130E+03 0.140E+02 -.555E+01 0.132E+03 0.718E-01 -.605E+00 -.190E+01 0.342E-03 0.165E-02 0.520E-03 -.140E+02 -.615E+01 -.130E+03 0.140E+02 0.555E+01 0.132E+03 0.718E-01 0.605E+00 -.190E+01 0.342E-03 -.165E-02 0.520E-03 0.112E+02 -.144E-12 -.151E+03 -.116E+02 0.563E-12 0.153E+03 0.316E+00 0.000E+00 -.151E+01 0.190E-02 0.690E-12 -.870E-03 0.541E+01 -.781E-13 -.135E+03 -.505E+01 0.244E-12 0.137E+03 -.369E+00 0.000E+00 -.119E+01 -.517E-03 -.203E-12 0.521E-03 -.685E+00 0.200E+02 -.151E+03 0.426E+00 -.198E+02 0.153E+03 0.245E+00 -.152E+00 -.188E+01 -.328E-03 0.711E-03 0.356E-03 -.685E+00 -.200E+02 -.151E+03 0.426E+00 0.198E+02 0.153E+03 0.245E+00 0.152E+00 -.188E+01 -.328E-03 -.711E-03 0.356E-03 0.607E+01 0.272E+02 0.783E+02 -.629E+01 -.293E+02 -.742E+02 0.182E+00 0.202E+01 -.409E+01 0.499E-02 0.521E-02 -.189E-02 0.607E+01 -.272E+02 0.783E+02 -.629E+01 0.293E+02 -.742E+02 0.182E+00 -.202E+01 -.409E+01 0.499E-02 -.521E-02 -.189E-02 -.276E+01 0.130E+02 0.109E+03 0.411E+01 -.136E+02 -.109E+03 -.133E+01 0.684E+00 -.542E+00 -.339E-02 0.661E-02 0.177E-02 -.276E+01 -.130E+02 0.109E+03 0.411E+01 0.136E+02 -.109E+03 -.133E+01 -.684E+00 -.542E+00 -.339E-02 -.661E-02 0.177E-02 0.222E+02 0.433E+02 -.858E+03 -.206E+02 -.438E+02 0.865E+03 -.163E+01 0.499E+00 -.689E+01 0.564E-02 -.760E-04 0.626E-03 0.222E+02 -.433E+02 -.858E+03 -.206E+02 0.438E+02 0.865E+03 -.163E+01 -.499E+00 -.689E+01 0.564E-02 0.760E-04 0.626E-03 -.845E+01 0.161E+02 -.845E+03 0.925E+01 -.148E+02 0.853E+03 -.824E+00 -.133E+01 -.778E+01 -.593E-02 0.913E-02 0.451E-02 -.845E+01 -.161E+02 -.845E+03 0.925E+01 0.148E+02 0.853E+03 -.824E+00 0.133E+01 -.778E+01 -.593E-02 -.913E-02 0.451E-02 0.112E+02 -.271E-11 0.866E+03 -.111E+02 0.626E-12 -.866E+03 -.161E+00 0.000E+00 0.123E+00 0.162E-03 -.143E-12 -.351E-02 -.629E+02 -.894E-11 0.288E+03 0.630E+02 0.111E-11 -.287E+03 -.121E+00 0.000E+00 -.776E+00 -.437E-02 -.147E-11 0.112E-02 -.489E+02 -.547E+02 0.622E+03 0.493E+02 0.549E+02 -.621E+03 -.336E+00 -.228E+00 -.693E+00 0.582E-03 0.501E-02 0.280E-02 -.489E+02 0.547E+02 0.622E+03 0.493E+02 -.549E+02 -.621E+03 -.336E+00 0.228E+00 -.693E+00 0.582E-03 -.501E-02 0.280E-02 0.129E+02 -.101E-11 0.100E+04 -.123E+02 -.656E-12 -.100E+04 -.617E+00 0.000E+00 0.566E+00 -.504E-03 -.809E-12 0.110E-02 0.281E+02 -.362E-11 0.110E+04 -.287E+02 -.514E-12 -.110E+04 0.566E+00 0.000E+00 0.631E+00 0.395E-02 -.454E-12 0.882E-02 0.486E+02 -.324E+02 0.110E+04 -.491E+02 0.328E+02 -.110E+04 0.532E+00 -.411E+00 0.103E+01 -.140E-02 -.577E-02 0.106E-02 0.486E+02 0.324E+02 0.110E+04 -.491E+02 -.328E+02 -.110E+04 0.532E+00 0.411E+00 0.103E+01 -.140E-02 0.577E-02 0.106E-02 -.146E+03 -.133E+03 -.143E+03 0.173E+03 0.161E+03 0.161E+03 -.264E+02 -.280E+02 -.184E+02 -.943E-02 0.175E-01 0.588E-03 -.146E+03 0.133E+03 -.143E+03 0.173E+03 -.161E+03 0.161E+03 -.264E+02 0.280E+02 -.184E+02 -.943E-02 -.175E-01 0.588E-03 -.129E+03 0.245E+03 -.302E+02 0.156E+03 -.281E+03 0.360E+02 -.273E+02 0.357E+02 -.582E+01 0.109E-01 -.386E-02 0.298E-02 -.129E+03 -.245E+03 -.302E+02 0.156E+03 0.281E+03 0.360E+02 -.273E+02 -.357E+02 -.582E+01 0.109E-01 0.386E-02 0.298E-02 0.234E+03 0.658E+02 -.131E+03 -.276E+03 -.726E+02 0.147E+03 0.424E+02 0.683E+01 -.160E+02 0.769E-02 0.792E-02 -.822E-02 0.234E+03 -.658E+02 -.131E+03 -.276E+03 0.726E+02 0.147E+03 0.424E+02 -.683E+01 -.160E+02 0.769E-02 -.792E-02 -.822E-02 -.878E+02 -.200E+03 -.844E+02 0.102E+03 0.238E+03 0.959E+02 -.138E+02 -.382E+02 -.115E+02 0.319E-02 0.632E-02 -.294E-02 -.878E+02 0.200E+03 -.844E+02 0.102E+03 -.238E+03 0.959E+02 -.138E+02 0.382E+02 -.115E+02 0.319E-02 -.632E-02 -.294E-02 -.534E+02 0.216E+03 -.565E+02 0.601E+02 -.256E+03 0.675E+02 -.666E+01 0.403E+02 -.111E+02 0.445E-02 0.167E-02 0.442E-02 -.534E+02 -.216E+03 -.565E+02 0.601E+02 0.256E+03 0.675E+02 -.666E+01 -.403E+02 -.111E+02 0.445E-02 -.167E-02 0.442E-02 0.199E+03 -.399E+02 0.110E+02 -.236E+03 0.526E+02 -.385E+01 0.372E+02 -.127E+02 -.716E+01 -.804E-02 0.528E-02 0.471E-02 0.199E+03 0.399E+02 0.110E+02 -.236E+03 -.526E+02 -.385E+01 0.372E+02 0.127E+02 -.716E+01 -.804E-02 -.528E-02 0.471E-02 0.169E+02 -.183E+02 0.611E+03 -.223E+02 0.287E+02 -.644E+03 0.532E+01 -.104E+02 0.330E+02 0.448E-02 0.116E-01 0.184E-02 0.169E+02 0.183E+02 0.611E+03 -.223E+02 -.287E+02 -.644E+03 0.532E+01 0.104E+02 0.330E+02 0.448E-02 -.116E-01 0.184E-02 -.693E+02 0.171E+02 0.654E+03 0.773E+02 -.159E+02 -.695E+03 -.801E+01 -.119E+01 0.413E+02 -.190E-02 0.191E-02 -.282E-02 -.693E+02 -.171E+02 0.654E+03 0.773E+02 0.159E+02 -.695E+03 -.801E+01 0.119E+01 0.413E+02 -.190E-02 -.191E-02 -.282E-02 0.128E+03 -.340E-12 -.170E+03 -.914E+02 0.102E-11 0.185E+03 -.366E+02 0.000E+00 -.153E+02 0.752E-02 -.156E-11 -.489E-02 -.372E+02 0.429E+02 0.630E+03 0.597E+02 -.259E+02 -.636E+03 -.225E+02 -.171E+02 0.603E+01 -.147E-01 0.137E-01 0.119E-01 -.372E+02 -.429E+02 0.630E+03 0.597E+02 0.259E+02 -.636E+03 -.225E+02 0.171E+02 0.603E+01 -.147E-01 -.137E-01 0.119E-01 -.188E+03 -.112E+03 -.224E+03 0.211E+03 0.110E+03 0.260E+03 -.227E+02 0.233E+01 -.365E+02 -.536E-02 -.223E-02 0.165E-02 -.188E+03 0.112E+03 -.224E+03 0.211E+03 -.110E+03 0.260E+03 -.227E+02 -.233E+01 -.365E+02 -.536E-02 0.223E-02 0.165E-02 -.171E+02 0.157E+03 -.307E+03 -.120E+02 -.150E+03 0.332E+03 0.291E+02 -.719E+01 -.249E+02 -.190E-01 0.348E-02 0.293E-03 -.171E+02 -.157E+03 -.307E+03 -.120E+02 0.150E+03 0.332E+03 0.291E+02 0.719E+01 -.249E+02 -.190E-01 -.348E-02 0.293E-03 0.487E+02 0.676E+02 0.539E+03 -.588E+02 -.428E+02 -.555E+03 0.102E+02 -.248E+02 0.160E+02 0.123E-02 0.384E-02 0.561E-02 0.487E+02 -.676E+02 0.539E+03 -.588E+02 0.428E+02 -.555E+03 0.102E+02 0.248E+02 0.160E+02 0.123E-02 -.384E-02 0.561E-02 0.722E+02 -.250E+03 -.644E+03 -.822E+02 0.284E+03 0.632E+03 0.100E+02 -.344E+02 0.120E+02 -.852E-02 0.112E-01 -.217E-02 0.722E+02 0.250E+03 -.644E+03 -.822E+02 -.284E+03 0.632E+03 0.100E+02 0.344E+02 0.120E+02 -.852E-02 -.112E-01 -.217E-02 0.133E+03 0.287E+03 -.751E+03 -.149E+03 -.321E+03 0.745E+03 0.161E+02 0.336E+02 0.601E+01 0.898E-02 0.720E-02 0.175E-02 0.133E+03 -.287E+03 -.751E+03 -.149E+03 0.321E+03 0.745E+03 0.161E+02 -.336E+02 0.601E+01 0.898E-02 -.720E-02 0.175E-02 -.263E+03 0.219E+02 -.655E+03 0.299E+03 -.170E+02 0.641E+03 -.361E+02 -.498E+01 0.133E+02 0.427E-02 0.321E-02 -.479E-02 -.263E+03 -.219E+02 -.655E+03 0.299E+03 0.170E+02 0.641E+03 -.361E+02 0.498E+01 0.133E+02 0.427E-02 -.321E-02 -.479E-02 0.187E+03 -.196E+03 -.720E+03 -.208E+03 0.224E+03 0.711E+03 0.210E+02 -.278E+02 0.843E+01 0.747E-02 -.765E-02 0.209E-02 0.187E+03 0.196E+03 -.720E+03 -.208E+03 -.224E+03 0.711E+03 0.210E+02 0.278E+02 0.843E+01 0.747E-02 0.765E-02 0.209E-02 0.130E+03 0.221E+03 -.658E+03 -.147E+03 -.247E+03 0.647E+03 0.168E+02 0.265E+02 0.110E+02 -.451E-02 0.118E-01 0.905E-02 0.130E+03 -.221E+03 -.658E+03 -.147E+03 0.247E+03 0.647E+03 0.168E+02 -.265E+02 0.110E+02 -.451E-02 -.118E-01 0.905E-02 -.280E+03 0.570E+02 -.750E+03 0.320E+03 -.644E+02 0.746E+03 -.401E+02 0.747E+01 0.479E+01 -.107E-01 0.638E-02 0.487E-02 -.280E+03 -.570E+02 -.750E+03 0.320E+03 0.644E+02 0.746E+03 -.401E+02 -.747E+01 0.479E+01 -.107E-01 -.638E-02 0.487E-02 0.150E+01 0.487E+02 -.125E+04 0.290E+01 -.474E+02 0.131E+04 -.441E+01 -.132E+01 -.531E+02 0.399E-02 -.699E-02 0.547E-02 0.150E+01 -.487E+02 -.125E+04 0.290E+01 0.474E+02 0.131E+04 -.441E+01 0.132E+01 -.531E+02 0.399E-02 0.699E-02 0.547E-02 0.350E+02 0.197E+02 -.125E+04 -.428E+02 -.205E+02 0.130E+04 0.774E+01 0.723E+00 -.536E+02 -.675E-02 0.167E-01 0.944E-02 0.350E+02 -.197E+02 -.125E+04 -.428E+02 0.205E+02 0.130E+04 0.774E+01 -.723E+00 -.536E+02 -.675E-02 -.167E-01 0.944E-02 -.126E+03 0.232E-11 -.586E+03 0.949E+02 0.688E-12 0.568E+03 0.315E+02 0.000E+00 0.180E+02 -.202E-02 -.307E-11 0.196E-01 0.138E+03 -.244E-11 -.260E+03 -.103E+03 -.163E-11 0.268E+03 -.356E+02 0.000E+00 -.837E+01 0.198E-02 0.225E-11 -.161E-02 -.147E+03 -.835E-12 -.569E+03 0.117E+03 -.157E-11 0.558E+03 0.304E+02 0.000E+00 0.112E+02 0.384E-02 0.143E-11 -.548E-02 -.131E+01 -.645E+02 0.901E+03 -.686E+01 0.968E+02 -.907E+03 0.818E+01 -.324E+02 0.574E+01 0.676E-02 -.364E-02 0.599E-02 -.131E+01 0.645E+02 0.901E+03 -.686E+01 -.968E+02 -.907E+03 0.818E+01 0.324E+02 0.574E+01 0.676E-02 0.364E-02 0.599E-02 0.122E+03 -.129E+03 -.567E+03 -.121E+03 0.128E+03 0.529E+03 -.114E+01 0.115E+01 0.383E+02 -.378E-02 0.139E-01 0.614E-02 0.122E+03 0.129E+03 -.567E+03 -.121E+03 -.128E+03 0.529E+03 -.114E+01 -.115E+01 0.383E+02 -.378E-02 -.139E-01 0.614E-02 0.101E+03 0.165E+03 -.546E+03 -.109E+03 -.166E+03 0.511E+03 0.803E+01 0.116E+01 0.353E+02 0.245E-02 0.220E-02 -.433E-02 0.101E+03 -.165E+03 -.546E+03 -.109E+03 0.166E+03 0.511E+03 0.803E+01 -.116E+01 0.353E+02 0.245E-02 -.220E-02 -.433E-02 0.152E+02 0.614E+01 0.862E+03 0.567E+01 0.363E+01 -.838E+03 -.208E+02 -.975E+01 -.240E+02 0.521E-02 0.241E-03 0.331E-02 0.152E+02 -.614E+01 0.862E+03 0.567E+01 -.363E+01 -.838E+03 -.208E+02 0.975E+01 -.240E+02 0.521E-02 -.241E-03 0.331E-02 0.614E+02 -.103E-11 0.274E+03 -.384E+02 -.114E-11 -.242E+03 -.229E+02 0.000E+00 -.320E+02 0.376E-02 0.632E-12 -.671E-02 -.135E+03 0.112E-11 -.949E+03 0.140E+03 -.598E-12 0.909E+03 -.519E+01 0.000E+00 0.396E+02 0.254E-01 0.114E-11 0.302E-02 0.418E+02 0.235E-12 0.872E+02 -.438E+02 0.168E-12 -.954E+02 0.189E+01 0.000E+00 0.829E+01 0.643E-03 -.262E-12 0.162E-03 0.894E+02 0.146E-12 -.930E+02 -.965E+02 0.178E-12 0.977E+02 0.707E+01 0.000E+00 -.469E+01 -.878E-04 -.284E-12 0.246E-03 0.538E+02 0.933E+01 0.149E+03 -.596E+02 -.948E+01 -.153E+03 0.580E+01 0.126E+00 0.371E+01 -.630E-03 0.121E-02 0.742E-03 0.538E+02 -.933E+01 0.149E+03 -.596E+02 0.948E+01 -.153E+03 0.580E+01 -.126E+00 0.371E+01 -.630E-03 -.121E-02 0.742E-03 -.883E+00 0.526E+02 0.310E+02 0.683E+00 -.578E+02 -.258E+02 0.185E+00 0.520E+01 -.518E+01 -.776E-03 0.111E-02 0.702E-03 -.883E+00 -.526E+02 0.310E+02 0.683E+00 0.578E+02 -.258E+02 0.185E+00 -.520E+01 -.518E+01 -.776E-03 -.111E-02 0.702E-03 -.418E+02 -.670E+01 0.732E+02 0.445E+02 0.504E+01 -.808E+02 -.271E+01 0.170E+01 0.758E+01 -.633E-03 0.285E-03 0.300E-03 -.418E+02 0.670E+01 0.732E+02 0.445E+02 -.504E+01 -.808E+02 -.271E+01 -.170E+01 0.758E+01 -.633E-03 -.285E-03 0.300E-03 0.203E+02 -.445E+02 -.191E+02 -.274E+02 0.478E+02 0.186E+02 0.707E+01 -.338E+01 0.486E+00 -.440E-04 -.643E-04 0.122E-03 0.203E+02 0.445E+02 -.191E+02 -.274E+02 -.478E+02 0.186E+02 0.707E+01 0.338E+01 0.486E+00 -.440E-04 0.643E-04 0.122E-03 -.628E+02 0.265E+02 -.691E+02 0.705E+02 -.254E+02 0.711E+02 -.773E+01 -.110E+01 -.200E+01 0.580E-03 0.664E-03 0.227E-03 -.628E+02 -.265E+02 -.691E+02 0.705E+02 0.254E+02 0.711E+02 -.773E+01 0.110E+01 -.200E+01 0.580E-03 -.664E-03 0.227E-03 -.570E+01 0.510E+02 0.532E+02 0.516E+01 -.548E+02 -.606E+02 0.566E+00 0.376E+01 0.736E+01 -.113E-02 0.544E-03 0.254E-03 -.570E+01 -.510E+02 0.532E+02 0.516E+01 0.548E+02 -.606E+02 0.566E+00 -.376E+01 0.736E+01 -.113E-02 -.544E-03 0.254E-03 0.848E+01 0.886E+02 0.974E+02 -.853E+01 -.965E+02 -.987E+02 0.704E-01 0.787E+01 0.132E+01 0.149E-03 0.706E-03 0.458E-03 0.848E+01 -.886E+02 0.974E+02 -.853E+01 0.965E+02 -.987E+02 0.704E-01 -.787E+01 0.132E+01 0.149E-03 -.706E-03 0.458E-03 -.151E+02 0.266E+01 0.139E+02 0.186E+02 -.146E+01 -.793E+01 -.348E+01 -.123E+01 -.597E+01 -.192E-03 0.823E-03 0.742E-03 -.151E+02 -.266E+01 0.139E+02 0.186E+02 0.146E+01 -.793E+01 -.348E+01 0.123E+01 -.597E+01 -.192E-03 -.823E-03 0.742E-03 -.360E+02 0.588E-12 -.218E+03 0.370E+02 0.996E-13 0.226E+03 -.887E+00 0.000E+00 -.848E+01 -.202E-03 -.355E-12 0.124E-02 -.931E+02 0.200E-12 -.534E+02 0.101E+03 0.136E-12 0.498E+02 -.773E+01 0.000E+00 0.363E+01 0.748E-03 -.365E-12 0.112E-02 0.440E+02 -.885E-13 0.527E+02 -.468E+02 -.272E-12 -.603E+02 0.278E+01 0.000E+00 0.761E+01 0.307E-03 0.272E-12 -.436E-03 -.391E+02 -.162E-12 -.180E+03 0.400E+02 -.206E-12 0.187E+03 -.816E+00 0.000E+00 -.696E+01 0.118E-02 0.209E-12 -.497E-03 0.932E+02 -.496E-12 -.116E+03 -.999E+02 -.237E-12 0.121E+03 0.665E+01 0.000E+00 -.524E+01 -.595E-03 0.289E-12 0.297E-04 -.106E+03 -.420E-12 -.558E+02 0.114E+03 -.269E-12 0.523E+02 -.773E+01 0.000E+00 0.352E+01 -.228E-03 0.186E-12 -.288E-03 -.505E+02 0.220E+02 0.967E+02 0.556E+02 -.244E+02 -.929E+02 -.507E+01 0.235E+01 -.380E+01 0.272E-04 -.578E-03 0.402E-03 -.505E+02 -.220E+02 0.967E+02 0.556E+02 0.244E+02 -.929E+02 -.507E+01 -.235E+01 -.380E+01 0.272E-04 0.578E-03 0.402E-03 0.200E+02 0.491E+02 0.193E+03 -.221E+02 -.553E+02 -.197E+03 0.210E+01 0.611E+01 0.398E+01 0.415E-03 -.699E-03 0.632E-03 0.200E+02 -.491E+02 0.193E+03 -.221E+02 0.553E+02 -.197E+03 0.210E+01 -.611E+01 0.398E+01 0.415E-03 0.699E-03 0.632E-03 0.629E+02 -.194E+02 -.164E+03 -.696E+02 0.175E+02 0.168E+03 0.671E+01 0.188E+01 -.429E+01 -.138E-02 0.705E-03 0.715E-03 0.629E+02 0.194E+02 -.164E+03 -.696E+02 -.175E+02 0.168E+03 0.671E+01 -.188E+01 -.429E+01 -.138E-02 -.705E-03 0.715E-03 -.917E+01 -.468E+02 -.163E+03 0.149E+02 0.502E+02 0.167E+03 -.571E+01 -.344E+01 -.393E+01 -.849E-03 0.537E-03 0.371E-03 -.917E+01 0.468E+02 -.163E+03 0.149E+02 -.502E+02 0.167E+03 -.571E+01 0.344E+01 -.393E+01 -.849E-03 -.537E-03 0.371E-03 0.433E+02 0.151E+02 -.191E+03 -.477E+02 -.124E+02 0.198E+03 0.443E+01 -.268E+01 -.636E+01 0.419E-03 0.741E-03 0.321E-03 0.433E+02 -.151E+02 -.191E+03 -.477E+02 0.124E+02 0.198E+03 0.443E+01 0.268E+01 -.636E+01 0.419E-03 -.741E-03 0.321E-03 -.116E+02 0.499E+02 -.132E+03 0.172E+02 -.530E+02 0.135E+03 -.559E+01 0.317E+01 -.208E+01 -.258E-03 0.104E-02 0.302E-03 -.116E+02 -.499E+02 -.132E+03 0.172E+02 0.530E+02 0.135E+03 -.559E+01 -.317E+01 -.208E+01 -.258E-03 -.104E-02 0.302E-03 0.176E+02 0.696E+02 0.167E+03 -.189E+02 -.772E+02 -.169E+03 0.127E+01 0.756E+01 0.169E+01 0.241E-03 -.410E-03 0.367E-03 0.176E+02 -.696E+02 0.167E+03 -.189E+02 0.772E+02 -.169E+03 0.127E+01 -.756E+01 0.169E+01 0.241E-03 0.410E-03 0.367E-03 0.456E+02 -.368E+02 0.198E+03 -.501E+02 0.417E+02 -.202E+03 0.439E+01 -.489E+01 0.436E+01 0.119E-03 -.365E-03 0.257E-03 0.456E+02 0.368E+02 0.198E+03 -.501E+02 -.417E+02 -.202E+03 0.439E+01 0.489E+01 0.436E+01 0.119E-03 0.365E-03 0.257E-03 -.170E+02 0.112E-11 0.146E+03 0.197E+02 -.165E-12 -.153E+03 -.277E+01 0.000E+00 0.678E+01 0.140E-03 0.575E-13 0.124E-03 0.654E+02 -.163E-12 -.205E+03 -.730E+02 -.860E-13 0.209E+03 0.759E+01 0.000E+00 -.374E+01 0.202E-02 0.118E-12 0.974E-03 0.848E+02 -.790E-12 0.519E+02 -.931E+02 -.160E-12 -.525E+02 0.822E+01 0.000E+00 0.556E+00 -.509E-03 -.724E-14 -.551E-03 -.797E+02 0.294E-12 -.211E+03 0.859E+02 -.659E-13 0.217E+03 -.622E+01 0.000E+00 -.581E+01 0.188E-02 0.162E-12 -.910E-03 ----------------------------------------------------------------------------------------------- 0.670E+02 -.974E-10 0.128E+03 0.227E-12 0.376E-12 0.298E-11 -.671E+02 0.000E+00 -.128E+03 -.204E-02 0.281E-10 0.161E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.95577 8.02780 1.53104 0.000608 0.000000 -0.003820 4.46075 8.02780 4.07082 0.000166 0.000000 -0.003502 5.58641 13.20336 4.57232 -0.002678 0.001259 0.001858 5.58641 2.85224 4.57232 -0.002678 -0.001259 0.001858 0.01978 0.00000 4.20276 -0.000606 0.000000 -0.001767 3.40927 0.00000 1.34737 -0.002205 0.000000 -0.000721 2.87324 4.94912 2.17902 0.002084 0.001805 -0.001816 2.87324 11.10648 2.17902 0.002084 -0.001805 -0.001816 8.87568 12.17335 3.26133 -0.003890 0.009822 0.003267 8.87568 3.88225 3.26133 -0.003890 -0.009822 0.003267 1.40107 12.19797 7.98178 -0.000414 -0.001709 0.001696 1.40107 3.85763 7.98178 -0.000414 0.001709 0.001696 8.39197 0.00000 8.22894 0.000155 0.000000 0.002994 3.45814 8.02780 7.96770 0.004040 0.000000 0.000827 6.17341 11.78873 8.21016 -0.002418 0.003315 0.002472 6.17341 4.26687 8.21016 -0.002418 -0.003315 0.002472 8.53520 13.35041 6.15874 -0.039201 -0.002934 0.012514 8.53520 2.70519 6.15874 -0.039201 0.002934 0.012514 3.78940 10.75166 5.93775 -0.002052 0.006194 0.002629 3.78940 5.30394 5.93775 -0.002052 -0.006194 0.002629 8.52285 13.28472 9.90463 -0.016989 0.005281 0.005186 8.52285 2.77088 9.90463 -0.016989 -0.005281 0.005186 3.57193 10.76039 9.81400 -0.003631 -0.023492 -0.006846 3.57193 5.29521 9.81400 -0.003631 0.023492 -0.006846 1.38087 8.02780 2.76957 0.000727 0.000000 0.003714 7.55981 8.02780 4.89473 0.002098 0.000000 0.005857 2.76189 14.11806 3.69302 -0.001453 0.000020 0.000867 2.76189 1.93754 3.69302 -0.001453 -0.000020 0.000867 6.44718 0.00000 2.00812 -0.002347 0.000000 0.003803 0.40377 0.00000 1.02151 0.001385 0.000000 0.000452 5.69169 5.71492 1.17118 0.000060 -0.003450 0.005803 5.69169 10.34068 1.17118 0.000060 0.003450 0.005803 4.76885 11.64099 6.59816 0.009405 0.005811 0.009211 4.76885 4.41461 6.59816 0.009405 -0.005811 0.009211 9.50414 12.28277 6.44657 0.006579 -0.004806 0.005289 9.50414 3.77283 6.44657 0.006579 0.004806 0.005289 7.19569 13.04400 6.66483 0.032799 0.003786 -0.010709 7.19569 3.01160 6.66483 0.032799 -0.003786 -0.010709 9.02974 14.68086 6.61105 0.007147 0.003268 0.005805 9.02974 1.37474 6.61105 0.007147 -0.003268 0.005805 3.94366 9.35207 6.38931 -0.003613 -0.014097 0.011450 3.94366 6.70353 6.38931 -0.003613 0.014097 0.011450 2.38888 11.24305 6.19264 0.001168 -0.001264 -0.007511 2.38888 4.81255 6.19264 0.001168 0.001264 -0.007511 8.42259 13.47616 4.63173 0.001702 -0.008200 -0.021514 8.42259 2.57944 4.63173 0.001702 0.008200 -0.021514 4.03902 10.78426 4.45913 -0.006145 0.006203 -0.016931 4.03902 5.27134 4.45913 -0.006145 -0.006203 -0.016931 1.47316 8.02780 7.13117 0.003644 0.000000 -0.004504 7.81449 10.48130 3.18370 -0.023337 -0.008803 -0.004613 7.81449 5.57430 3.18370 -0.023337 0.008803 -0.004613 2.09067 14.03620 7.10998 -0.001475 -0.004481 0.005607 2.09067 2.01940 7.10998 -0.001475 0.004481 0.005607 7.33327 10.12258 7.51400 -0.006108 0.006937 0.015846 7.33327 5.93302 7.51400 -0.006108 -0.006937 0.015846 0.80809 10.99568 4.00936 0.012086 -0.000862 0.019432 0.80809 5.05992 4.00936 0.012086 0.000862 0.019432 2.98360 11.99339 9.15771 -0.003151 0.008683 -0.005152 2.98360 4.06221 9.15771 -0.003151 -0.008683 -0.005152 7.74892 12.06904 9.43858 0.011761 0.007603 -0.002382 7.74892 3.98656 9.43858 0.011761 -0.007603 -0.002382 0.24557 13.24546 9.21252 -0.002954 -0.001155 -0.001130 0.24557 2.81014 9.21252 -0.002954 0.001155 -0.001130 7.77286 14.50787 9.37800 0.009316 -0.012580 0.000086 7.77286 1.54773 9.37800 0.009316 0.012580 0.000086 2.85702 9.56766 9.14550 0.003337 0.015652 0.004818 2.85702 6.48794 9.14550 0.003337 -0.015652 0.004818 5.00892 10.70459 9.42544 0.001056 -0.000505 0.001070 5.00892 5.35101 9.42544 0.001056 0.000505 0.001070 8.64118 13.33132 11.33907 0.004925 0.003893 -0.002278 8.64118 2.72428 11.33907 0.004925 -0.003893 -0.002278 3.36376 10.74053 11.23499 0.003340 -0.004192 0.004583 3.36376 5.31507 11.23499 0.003340 0.004192 0.004583 5.35953 8.02780 8.67264 -0.005268 0.000000 -0.005270 6.51191 0.00000 7.33172 -0.004530 0.000000 -0.000891 0.74142 0.00000 8.82245 0.009470 0.000000 0.007941 0.58350 2.95805 2.00602 0.005493 -0.004438 0.000912 0.58350 13.09755 2.00602 0.005493 0.004438 0.000912 5.28536 13.61810 8.71209 -0.004695 -0.003206 -0.008088 5.28536 2.43750 8.71209 -0.004695 0.003206 -0.008088 0.43174 10.39534 8.63749 0.005684 -0.000558 -0.008634 0.43174 5.66026 8.63749 0.005684 0.000558 -0.008634 7.27994 3.11939 2.07528 0.001289 0.003760 0.006758 7.27994 12.93621 2.07528 0.001289 -0.003760 0.006758 5.32950 0.00000 4.82413 -0.004840 0.000000 0.004137 0.89739 0.00000 11.40673 -0.057153 0.000000 0.012063 1.23461 8.02780 6.19217 -0.002854 0.000000 -0.001290 0.64880 8.02780 7.64555 -0.008042 0.000000 0.010062 6.96066 10.44594 2.64408 0.017905 -0.001014 0.002856 6.96066 5.60966 2.64408 0.017905 0.001014 0.002856 7.77321 9.76472 3.87916 0.007754 0.007244 -0.008849 7.77321 6.29088 3.87916 0.007754 -0.007244 -0.008849 2.38821 13.84353 6.19877 -0.000173 -0.000035 -0.002165 2.38821 2.21207 6.19877 -0.000173 0.000035 -0.002165 1.20017 14.45714 7.01301 0.001721 0.003660 -0.001541 1.20017 1.59846 7.01301 0.001721 -0.003660 -0.001541 8.28661 10.24543 7.73158 0.015826 0.001914 0.002558 8.28661 5.81017 7.73158 0.015826 -0.001914 0.002558 7.28948 9.68565 6.64362 0.005030 -0.005232 -0.018188 7.28948 6.36995 6.64362 0.005030 0.005232 -0.018188 0.80540 10.02254 3.85626 -0.001535 0.001284 -0.002664 0.80540 6.03306 3.85626 -0.001535 -0.001284 -0.002664 1.32051 11.15110 4.87058 -0.005925 0.002364 -0.009677 1.32051 4.90450 4.87058 -0.005925 -0.002364 -0.009677 5.48169 8.02780 9.63617 0.002288 0.000000 -0.004099 6.24275 8.02780 8.27459 0.004459 0.000000 -0.006287 6.16062 0.00000 6.41640 -0.000107 0.000000 -0.000668 0.87489 0.00000 9.82292 -0.004560 0.000000 -0.004273 5.73774 0.00000 7.91866 0.001069 0.000000 0.002952 1.62473 0.00000 8.42571 -0.003665 0.000000 -0.002843 1.34228 2.59915 2.57546 -0.004782 0.002799 -0.003282 1.34228 13.45645 2.57546 -0.004782 -0.002799 -0.003282 0.31187 2.14630 1.49417 -0.004075 0.000256 -0.002131 0.31187 13.90930 1.49417 -0.004075 -0.000256 -0.002131 4.49780 13.40290 9.25680 0.000853 -0.002991 0.000799 4.49780 2.65270 9.25680 0.000853 0.002991 0.000799 6.00007 14.05548 9.24513 0.001065 -0.000898 0.004487 6.00007 2.00012 9.24513 0.001065 0.000898 0.004487 9.52165 10.70802 9.41452 -0.001394 0.004441 0.009904 9.52165 5.34758 9.41452 -0.001394 -0.004441 0.009904 1.27311 9.92874 8.97073 0.001222 -0.002600 0.000676 1.27311 6.12686 8.97073 0.001222 0.002600 0.000676 7.10532 2.17258 1.84646 -0.001651 -0.002449 0.000545 7.10532 13.88302 1.84646 -0.001651 0.002449 0.000545 6.72113 3.71421 1.51858 -0.002304 0.000376 -0.001544 6.72113 12.34139 1.51858 -0.002304 -0.000376 -0.001544 5.68285 0.00000 3.88915 -0.002745 0.000000 -0.000801 0.03753 0.00000 11.86135 0.023713 0.000000 -0.023752 4.35573 0.00000 4.73659 0.000565 0.000000 0.000350 1.58950 0.00000 12.08359 -0.004596 0.000000 0.006663 ----------------------------------------------------------------------------------- total drift: -0.057221 -0.000000 0.003079 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4828299157 eV energy without entropy= -680.4828299157 energy(sigma->0) = -680.48282992 d Force = 0.9783501E-04[-0.187E-05, 0.198E-03] d Energy = 0.1020359E-03-0.420E-05 d Force =-0.6167029E+00[-0.616E+00,-0.617E+00] d Ewald =-0.6167029E+00-0.248E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.8579643E-04 (-0.3589004E-02) number of electron 559.9999996 magnetization augmentation part 34.9626095 magnetization free energy = -0.670953778915E+03 energy without entropy= -0.670953778915E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.6019806E-04 (-0.7023518E-04) number of electron 559.9999996 magnetization augmentation part 34.9623980 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0083 1.0083 free energy = -0.670953839113E+03 energy without entropy= -0.670953839113E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3586101E-05 (-0.1638757E-05) number of electron 559.9999996 magnetization augmentation part 34.9623980 magnetization free energy = -0.670953835527E+03 energy without entropy= -0.670953835527E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0945 2 -39.8077 3 -39.5829 4 -39.5829 5 -39.9245 6 -40.5845 7 -40.4904 8 -40.4904 9 -44.2087 10 -44.2087 11 -42.4146 12 -42.4146 13 -42.3425 14 -42.3767 15 -42.3171 16 -42.3171 17 -99.0819 18 -99.0819 19 -98.7303 20 -98.7303 21 -97.1074 22 -97.1074 23 -97.2308 24 -97.2308 25 -98.1541 26 -98.3671 27 -98.1885 28 -98.1885 29 -98.0993 30 -97.5054 31 -98.1246 32 -98.1246 33 -78.2757 34 -78.2757 35 -78.5357 36 -78.5357 37 -78.5193 38 -78.5193 39 -78.6954 40 -78.6954 41 -78.2785 42 -78.2785 43 -78.4129 44 -78.4129 45 -78.9793 46 -78.9793 47 -78.2544 48 -78.2544 49 -79.3988 50 -80.2943 51 -80.2943 52 -78.9268 53 -78.9268 54 -79.0059 55 -79.0059 56 -79.9886 57 -79.9886 58 -77.0443 59 -77.0443 60 -76.8815 61 -76.8815 62 -76.8389 63 -76.8389 64 -76.9907 65 -76.9907 66 -77.2158 67 -77.2158 68 -76.9446 69 -76.9446 70 -76.1859 71 -76.1859 72 -76.2994 73 -76.2994 74 -78.5377 75 -78.6495 76 -77.9813 77 -80.2115 78 -80.2115 79 -78.1349 80 -78.1349 81 -78.5476 82 -78.5476 83 -80.3667 84 -80.3667 85 -79.5809 86 -77.9150 87 -43.4546 88 -43.2338 89 -43.3049 90 -43.3049 91 -43.5188 92 -43.5188 93 -42.7866 94 -42.7866 95 -42.4334 96 -42.4334 97 -42.3953 98 -42.3953 99 -42.8992 100 -42.8992 101 -43.6385 102 -43.6385 103 -42.6417 104 -42.6417 105 -42.3557 106 -42.4946 107 -42.3622 108 -40.8482 109 -42.5904 110 -42.2760 111 -43.2206 112 -43.2206 113 -43.4017 114 -43.4017 115 -41.7115 116 -41.7115 117 -41.4464 118 -41.4464 119 -42.1779 120 -42.1779 121 -41.3535 122 -41.3535 123 -43.6922 124 -43.6922 125 -43.7858 126 -43.7858 127 -42.9124 128 -41.7008 129 -43.4537 130 -41.9953 E-fermi : -2.6582 XC(G=0): -3.8724 alpha+bet : -3.0568 Fermi energy: -2.6582130045 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7950 2.00000 2 -33.2994 2.00000 3 -33.2127 2.00000 4 -33.2126 2.00000 5 -32.6401 2.00000 6 -32.5345 2.00000 7 -32.3256 2.00000 8 -32.3251 2.00000 9 -27.5142 2.00000 10 -27.5071 2.00000 11 -27.1033 2.00000 12 -27.0951 2.00000 13 -25.5882 2.00000 14 -25.5819 2.00000 15 -25.4507 2.00000 16 -25.4450 2.00000 17 -24.9972 2.00000 18 -24.9953 2.00000 19 -24.7862 2.00000 20 -24.7831 2.00000 21 -24.7564 2.00000 22 -24.7545 2.00000 23 -24.5044 2.00000 24 -24.5027 2.00000 25 -24.2544 2.00000 26 -24.1170 2.00000 27 -23.7491 2.00000 28 -23.7188 2.00000 29 -23.6867 2.00000 30 -23.6711 2.00000 31 -23.4086 2.00000 32 -23.3522 2.00000 33 -23.3404 2.00000 34 -23.3152 2.00000 35 -23.3124 2.00000 36 -23.2636 2.00000 37 -23.2039 2.00000 38 -23.1886 2.00000 39 -23.1069 2.00000 40 -23.0996 2.00000 41 -23.0252 2.00000 42 -22.9654 2.00000 43 -22.9030 2.00000 44 -22.8861 2.00000 45 -22.8362 2.00000 46 -22.7640 2.00000 47 -22.7589 2.00000 48 -22.7414 2.00000 49 -22.7350 2.00000 50 -22.3884 2.00000 51 -21.5120 2.00000 52 -21.5022 2.00000 53 -21.4297 2.00000 54 -21.4257 2.00000 55 -21.3827 2.00000 56 -21.3607 2.00000 57 -21.3308 2.00000 58 -21.3162 2.00000 59 -21.2686 2.00000 60 -21.2564 2.00000 61 -21.2381 2.00000 62 -21.2236 2.00000 63 -17.9963 2.00000 64 -17.8901 2.00000 65 -17.8216 2.00000 66 -17.7760 2.00000 67 -17.7605 2.00000 68 -17.6704 2.00000 69 -17.6462 2.00000 70 -17.3131 2.00000 71 -17.2350 2.00000 72 -17.1727 2.00000 73 -17.1415 2.00000 74 -16.8265 2.00000 75 -16.7802 2.00000 76 -16.7560 2.00000 77 -16.7302 2.00000 78 -16.7146 2.00000 79 -16.7061 2.00000 80 -16.6425 2.00000 81 -16.6410 2.00000 82 -16.5396 2.00000 83 -16.1666 2.00000 84 -16.1559 2.00000 85 -16.0685 2.00000 86 -16.0676 2.00000 87 -16.0351 2.00000 88 -16.0165 2.00000 89 -15.8875 2.00000 90 -15.8703 2.00000 91 -15.8486 2.00000 92 -15.8403 2.00000 93 -15.8296 2.00000 94 -15.8245 2.00000 95 -13.4787 2.00000 96 -13.3222 2.00000 97 -13.1971 2.00000 98 -13.1165 2.00000 99 -12.9964 2.00000 100 -12.8191 2.00000 101 -12.6436 2.00000 102 -12.5471 2.00000 103 -12.4070 2.00000 104 -12.3581 2.00000 105 -12.2341 2.00000 106 -12.2197 2.00000 107 -12.1933 2.00000 108 -12.0440 2.00000 109 -11.8438 2.00000 110 -11.8403 2.00000 111 -11.7428 2.00000 112 -11.6778 2.00000 113 -11.6685 2.00000 114 -11.6042 2.00000 115 -11.5449 2.00000 116 -11.3469 2.00000 117 -11.3200 2.00000 118 -11.1660 2.00000 119 -11.0944 2.00000 120 -11.0256 2.00000 121 -10.9678 2.00000 122 -10.9567 2.00000 123 -10.8945 2.00000 124 -10.8486 2.00000 125 -10.7631 2.00000 126 -10.7539 2.00000 127 -10.7032 2.00000 128 -10.6601 2.00000 129 -10.5903 2.00000 130 -10.5844 2.00000 131 -10.4979 2.00000 132 -10.4094 2.00000 133 -10.3876 2.00000 134 -10.2062 2.00000 135 -10.1627 2.00000 136 -10.0989 2.00000 137 -10.0833 2.00000 138 -10.0470 2.00000 139 -9.9556 2.00000 140 -9.9239 2.00000 141 -9.6942 2.00000 142 -9.6574 2.00000 143 -9.5518 2.00000 144 -9.4216 2.00000 145 -9.3754 2.00000 146 -9.3738 2.00000 147 -9.3489 2.00000 148 -9.2796 2.00000 149 -9.2523 2.00000 150 -8.9914 2.00000 151 -8.9727 2.00000 152 -8.9127 2.00000 153 -8.8971 2.00000 154 -8.7072 2.00000 155 -8.4054 2.00000 156 -8.3643 2.00000 157 -8.3494 2.00000 158 -8.3231 2.00000 159 -8.2209 2.00000 160 -8.1694 2.00000 161 -8.0554 2.00000 162 -8.0093 2.00000 163 -7.9675 2.00000 164 -7.9038 2.00000 165 -7.8969 2.00000 166 -7.8396 2.00000 167 -7.8040 2.00000 168 -7.7727 2.00000 169 -7.7431 2.00000 170 -7.6690 2.00000 171 -7.6668 2.00000 172 -7.5824 2.00000 173 -7.5080 2.00000 174 -7.4541 2.00000 175 -7.4455 2.00000 176 -7.3333 2.00000 177 -7.3265 2.00000 178 -7.2861 2.00000 179 -7.2829 2.00000 180 -7.2440 2.00000 181 -7.2272 2.00000 182 -7.1985 2.00000 183 -7.1773 2.00000 184 -7.1072 2.00000 185 -7.0673 2.00000 186 -7.0669 2.00000 187 -7.0045 2.00000 188 -6.9827 2.00000 189 -6.9316 2.00000 190 -6.9080 2.00000 191 -6.8989 2.00000 192 -6.8365 2.00000 193 -6.7596 2.00000 194 -6.7033 2.00000 195 -6.7013 2.00000 196 -6.6455 2.00000 197 -6.6114 2.00000 198 -6.5363 2.00000 199 -6.4552 2.00000 200 -6.4415 2.00000 201 -6.4132 2.00000 202 -6.3397 2.00000 203 -6.2421 2.00000 204 -6.2209 2.00000 205 -6.1973 2.00000 206 -6.1260 2.00000 207 -6.1149 2.00000 208 -6.0871 2.00000 209 -6.0793 2.00000 210 -6.0633 2.00000 211 -6.0515 2.00000 212 -6.0224 2.00000 213 -6.0116 2.00000 214 -6.0099 2.00000 215 -6.0060 2.00000 216 -5.9723 2.00000 217 -5.9457 2.00000 218 -5.9361 2.00000 219 -5.9053 2.00000 220 -5.8859 2.00000 221 -5.8811 2.00000 222 -5.8766 2.00000 223 -5.8192 2.00000 224 -5.8068 2.00000 225 -5.7788 2.00000 226 -5.7766 2.00000 227 -5.7551 2.00000 228 -5.7335 2.00000 229 -5.6963 2.00000 230 -5.6844 2.00000 231 -5.6566 2.00000 232 -5.6398 2.00000 233 -5.6289 2.00000 234 -5.5421 2.00000 235 -5.5242 2.00000 236 -5.4659 2.00000 237 -5.4187 2.00000 238 -5.3198 2.00000 239 -5.2931 2.00000 240 -5.2600 2.00000 241 -5.2191 2.00000 242 -5.1928 2.00000 243 -5.1617 2.00000 244 -5.1533 2.00000 245 -5.1358 2.00000 246 -5.1044 2.00000 247 -5.0924 2.00000 248 -5.0837 2.00000 249 -5.0652 2.00000 250 -5.0431 2.00000 251 -5.0201 2.00000 252 -5.0148 2.00000 253 -5.0029 2.00000 254 -4.9901 2.00000 255 -4.9667 2.00000 256 -4.9287 2.00000 257 -4.8775 2.00000 258 -4.8275 2.00000 259 -4.8100 2.00000 260 -4.7875 2.00000 261 -4.7872 2.00000 262 -4.7434 2.00000 263 -4.7311 2.00000 264 -4.7041 2.00000 265 -4.6822 2.00000 266 -4.5782 2.00000 267 -4.4610 2.00000 268 -4.3195 2.00000 269 -3.9164 2.00000 270 -3.7446 2.00000 271 -3.6086 2.00000 272 -3.4698 2.00000 273 -3.1598 2.00000 274 -3.1051 2.00000 275 -3.1013 2.00000 276 -3.0739 2.00000 277 -3.0271 2.00000 278 -2.9458 2.00000 279 -2.9232 2.00000 280 -2.9030 2.00000 281 -0.5597 0.00000 282 0.2221 0.00000 283 0.2595 0.00000 284 0.6971 0.00000 285 1.1238 0.00000 286 1.1838 0.00000 287 1.2004 0.00000 288 1.3672 0.00000 289 1.4649 0.00000 290 1.5493 0.00000 291 1.7363 0.00000 292 1.7629 0.00000 293 1.8150 0.00000 294 1.8567 0.00000 295 1.9844 0.00000 296 2.0515 0.00000 297 2.0934 0.00000 298 2.1847 0.00000 299 2.2381 0.00000 300 2.2628 0.00000 301 2.3584 0.00000 302 2.3854 0.00000 303 2.4395 0.00000 304 2.4791 0.00000 305 2.5835 0.00000 306 2.6363 0.00000 307 2.7014 0.00000 308 2.7815 0.00000 309 2.7937 0.00000 310 2.8029 0.00000 311 2.8567 0.00000 312 2.8772 0.00000 313 2.9107 0.00000 314 2.9663 0.00000 315 3.0567 0.00000 316 3.0601 0.00000 317 3.1419 0.00000 318 3.1718 0.00000 319 3.1885 0.00000 320 3.1985 0.00000 321 3.2905 0.00000 322 3.2940 0.00000 323 3.3405 0.00000 324 3.3813 0.00000 325 3.4246 0.00000 326 3.4302 0.00000 327 3.5058 0.00000 328 3.5132 0.00000 329 3.5531 0.00000 330 3.5538 0.00000 331 3.6152 0.00000 332 3.6743 0.00000 333 3.6746 0.00000 334 3.7271 0.00000 335 3.7296 0.00000 336 3.7621 0.00000 337 3.7933 0.00000 338 3.8358 0.00000 339 3.8819 0.00000 340 3.8917 0.00000 341 3.9423 0.00000 342 3.9445 0.00000 343 3.9854 0.00000 344 4.0183 0.00000 345 4.0290 0.00000 346 4.0490 0.00000 347 4.0575 0.00000 348 4.0910 0.00000 349 4.1281 0.00000 350 4.1435 0.00000 351 4.1751 0.00000 352 4.1805 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7950 2.00000 2 -33.2994 2.00000 3 -33.2127 2.00000 4 -33.2126 2.00000 5 -32.6401 2.00000 6 -32.5345 2.00000 7 -32.3256 2.00000 8 -32.3251 2.00000 9 -27.5141 2.00000 10 -27.5070 2.00000 11 -27.1035 2.00000 12 -27.0952 2.00000 13 -25.5876 2.00000 14 -25.5813 2.00000 15 -25.4513 2.00000 16 -25.4457 2.00000 17 -24.9972 2.00000 18 -24.9954 2.00000 19 -24.7862 2.00000 20 -24.7831 2.00000 21 -24.7565 2.00000 22 -24.7546 2.00000 23 -24.5040 2.00000 24 -24.5023 2.00000 25 -24.2544 2.00000 26 -24.1170 2.00000 27 -23.7485 2.00000 28 -23.7183 2.00000 29 -23.6891 2.00000 30 -23.6729 2.00000 31 -23.4080 2.00000 32 -23.3512 2.00000 33 -23.3377 2.00000 34 -23.3161 2.00000 35 -23.3113 2.00000 36 -23.2632 2.00000 37 -23.2041 2.00000 38 -23.1889 2.00000 39 -23.1045 2.00000 40 -23.0985 2.00000 41 -23.0252 2.00000 42 -22.9665 2.00000 43 -22.9054 2.00000 44 -22.8876 2.00000 45 -22.8361 2.00000 46 -22.7635 2.00000 47 -22.7582 2.00000 48 -22.7424 2.00000 49 -22.7359 2.00000 50 -22.3884 2.00000 51 -21.5095 2.00000 52 -21.4999 2.00000 53 -21.4211 2.00000 54 -21.4194 2.00000 55 -21.3828 2.00000 56 -21.3579 2.00000 57 -21.3404 2.00000 58 -21.3258 2.00000 59 -21.2701 2.00000 60 -21.2583 2.00000 61 -21.2381 2.00000 62 -21.2237 2.00000 63 -17.9994 2.00000 64 -17.8901 2.00000 65 -17.8217 2.00000 66 -17.7702 2.00000 67 -17.7609 2.00000 68 -17.6815 2.00000 69 -17.6512 2.00000 70 -17.3128 2.00000 71 -17.2346 2.00000 72 -17.1431 2.00000 73 -17.1386 2.00000 74 -16.8265 2.00000 75 -16.7799 2.00000 76 -16.7559 2.00000 77 -16.7294 2.00000 78 -16.7148 2.00000 79 -16.7078 2.00000 80 -16.6414 2.00000 81 -16.6404 2.00000 82 -16.5601 2.00000 83 -16.1657 2.00000 84 -16.1565 2.00000 85 -16.0697 2.00000 86 -16.0681 2.00000 87 -16.0357 2.00000 88 -16.0164 2.00000 89 -15.8868 2.00000 90 -15.8706 2.00000 91 -15.8484 2.00000 92 -15.8384 2.00000 93 -15.8304 2.00000 94 -15.8246 2.00000 95 -13.4297 2.00000 96 -13.2718 2.00000 97 -13.1882 2.00000 98 -13.1212 2.00000 99 -13.0561 2.00000 100 -12.9017 2.00000 101 -12.6399 2.00000 102 -12.5466 2.00000 103 -12.4037 2.00000 104 -12.3556 2.00000 105 -12.2361 2.00000 106 -12.2195 2.00000 107 -12.1943 2.00000 108 -12.0416 2.00000 109 -11.8784 2.00000 110 -11.8659 2.00000 111 -11.7588 2.00000 112 -11.6648 2.00000 113 -11.6321 2.00000 114 -11.5327 2.00000 115 -11.5291 2.00000 116 -11.3375 2.00000 117 -11.3261 2.00000 118 -11.1942 2.00000 119 -11.1051 2.00000 120 -11.0656 2.00000 121 -10.9376 2.00000 122 -10.9089 2.00000 123 -10.9058 2.00000 124 -10.8516 2.00000 125 -10.7982 2.00000 126 -10.7949 2.00000 127 -10.7421 2.00000 128 -10.6582 2.00000 129 -10.5782 2.00000 130 -10.5694 2.00000 131 -10.4437 2.00000 132 -10.4109 2.00000 133 -10.3739 2.00000 134 -10.1715 2.00000 135 -10.1585 2.00000 136 -10.0940 2.00000 137 -10.0876 2.00000 138 -10.0497 2.00000 139 -9.9682 2.00000 140 -9.9193 2.00000 141 -9.7138 2.00000 142 -9.6805 2.00000 143 -9.5617 2.00000 144 -9.4240 2.00000 145 -9.4108 2.00000 146 -9.3537 2.00000 147 -9.3253 2.00000 148 -9.2780 2.00000 149 -9.1414 2.00000 150 -9.0414 2.00000 151 -8.9849 2.00000 152 -8.9511 2.00000 153 -8.8896 2.00000 154 -8.6830 2.00000 155 -8.4513 2.00000 156 -8.4101 2.00000 157 -8.3761 2.00000 158 -8.3037 2.00000 159 -8.2147 2.00000 160 -8.1662 2.00000 161 -7.9931 2.00000 162 -7.9892 2.00000 163 -7.9643 2.00000 164 -7.9586 2.00000 165 -7.9194 2.00000 166 -7.8411 2.00000 167 -7.7700 2.00000 168 -7.7649 2.00000 169 -7.7336 2.00000 170 -7.6475 2.00000 171 -7.6407 2.00000 172 -7.5699 2.00000 173 -7.4967 2.00000 174 -7.4874 2.00000 175 -7.4745 2.00000 176 -7.4100 2.00000 177 -7.3917 2.00000 178 -7.2840 2.00000 179 -7.2341 2.00000 180 -7.2152 2.00000 181 -7.1745 2.00000 182 -7.1566 2.00000 183 -7.1216 2.00000 184 -7.0841 2.00000 185 -7.0579 2.00000 186 -7.0472 2.00000 187 -7.0269 2.00000 188 -6.9412 2.00000 189 -6.9386 2.00000 190 -6.8878 2.00000 191 -6.8862 2.00000 192 -6.8210 2.00000 193 -6.8208 2.00000 194 -6.7199 2.00000 195 -6.7175 2.00000 196 -6.6922 2.00000 197 -6.6663 2.00000 198 -6.5330 2.00000 199 -6.4472 2.00000 200 -6.4121 2.00000 201 -6.3563 2.00000 202 -6.3097 2.00000 203 -6.2769 2.00000 204 -6.2219 2.00000 205 -6.1903 2.00000 206 -6.1474 2.00000 207 -6.1107 2.00000 208 -6.0819 2.00000 209 -6.0496 2.00000 210 -6.0494 2.00000 211 -6.0289 2.00000 212 -6.0246 2.00000 213 -6.0165 2.00000 214 -6.0010 2.00000 215 -5.9908 2.00000 216 -5.9906 2.00000 217 -5.9747 2.00000 218 -5.9542 2.00000 219 -5.9186 2.00000 220 -5.9123 2.00000 221 -5.8674 2.00000 222 -5.8656 2.00000 223 -5.8497 2.00000 224 -5.8061 2.00000 225 -5.7919 2.00000 226 -5.7788 2.00000 227 -5.7611 2.00000 228 -5.7479 2.00000 229 -5.7061 2.00000 230 -5.6895 2.00000 231 -5.6804 2.00000 232 -5.6289 2.00000 233 -5.6141 2.00000 234 -5.5047 2.00000 235 -5.4934 2.00000 236 -5.4618 2.00000 237 -5.4043 2.00000 238 -5.3418 2.00000 239 -5.2834 2.00000 240 -5.2750 2.00000 241 -5.2020 2.00000 242 -5.1971 2.00000 243 -5.1722 2.00000 244 -5.1591 2.00000 245 -5.1541 2.00000 246 -5.1193 2.00000 247 -5.1178 2.00000 248 -5.1007 2.00000 249 -5.0825 2.00000 250 -5.0510 2.00000 251 -5.0506 2.00000 252 -5.0173 2.00000 253 -5.0158 2.00000 254 -4.9630 2.00000 255 -4.9246 2.00000 256 -4.9179 2.00000 257 -4.8834 2.00000 258 -4.8771 2.00000 259 -4.8235 2.00000 260 -4.7990 2.00000 261 -4.7762 2.00000 262 -4.7489 2.00000 263 -4.7326 2.00000 264 -4.7081 2.00000 265 -4.6895 2.00000 266 -4.5750 2.00000 267 -4.4597 2.00000 268 -4.3221 2.00000 269 -3.8697 2.00000 270 -3.7054 2.00000 271 -3.6480 2.00000 272 -3.5093 2.00000 273 -3.1622 2.00000 274 -3.1043 2.00000 275 -3.1017 2.00000 276 -3.0788 2.00000 277 -3.0096 2.00000 278 -2.9374 2.00000 279 -2.9354 2.00000 280 -2.9129 2.00000 281 -0.0674 0.00000 282 -0.0371 0.00000 283 0.5473 0.00000 284 0.7221 0.00000 285 0.7530 0.00000 286 0.9039 0.00000 287 0.9280 0.00000 288 1.2252 0.00000 289 1.6156 0.00000 290 1.7082 0.00000 291 1.7286 0.00000 292 1.7755 0.00000 293 1.8697 0.00000 294 1.8975 0.00000 295 1.9841 0.00000 296 2.0828 0.00000 297 2.1233 0.00000 298 2.1484 0.00000 299 2.2300 0.00000 300 2.3546 0.00000 301 2.3754 0.00000 302 2.4267 0.00000 303 2.5153 0.00000 304 2.5620 0.00000 305 2.5894 0.00000 306 2.6388 0.00000 307 2.6922 0.00000 308 2.6988 0.00000 309 2.7772 0.00000 310 2.8006 0.00000 311 2.8350 0.00000 312 2.8963 0.00000 313 2.9209 0.00000 314 3.0018 0.00000 315 3.0330 0.00000 316 3.0940 0.00000 317 3.1708 0.00000 318 3.1767 0.00000 319 3.2197 0.00000 320 3.2340 0.00000 321 3.2382 0.00000 322 3.2606 0.00000 323 3.2831 0.00000 324 3.3650 0.00000 325 3.3983 0.00000 326 3.4277 0.00000 327 3.4597 0.00000 328 3.4801 0.00000 329 3.5342 0.00000 330 3.5923 0.00000 331 3.6063 0.00000 332 3.6508 0.00000 333 3.6667 0.00000 334 3.7318 0.00000 335 3.7557 0.00000 336 3.7587 0.00000 337 3.7785 0.00000 338 3.8062 0.00000 339 3.8070 0.00000 340 3.8181 0.00000 341 3.8719 0.00000 342 3.9068 0.00000 343 3.9104 0.00000 344 3.9370 0.00000 345 3.9724 0.00000 346 4.0526 0.00000 347 4.0536 0.00000 348 4.0871 0.00000 349 4.1132 0.00000 350 4.1199 0.00000 351 4.1659 0.00000 352 4.1726 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.094 -0.000 0.001 -0.001 -0.000 0.001 -0.001 -1.094 -1.336 -0.000 0.003 -0.001 -0.000 0.003 -0.001 -0.000 -0.000 -18.261 -0.000 0.000 -17.961 -0.000 0.000 0.001 0.003 -0.000 -18.266 0.007 -0.000 -17.967 0.007 -0.001 -0.001 0.000 0.007 -18.258 0.000 0.007 -17.959 -0.000 -0.000 -17.961 -0.000 0.000 -17.660 -0.000 0.000 0.001 0.003 -0.000 -17.967 0.007 -0.000 -17.665 0.007 -0.001 -0.001 0.000 0.007 -17.959 0.000 0.007 -17.657 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.000 -0.000 0.002 -0.000 0.000 0.002 -0.000 0.000 -0.003 -0.001 0.000 0.003 0.001 0.000 0.003 0.001 0.006 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.021 0.000 -0.048 0.021 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.195 0.000 -0.224 0.088 0.000 0.190 -0.074 0.000 0.000 -0.009 0.008 0.001 0.000 0.000 3.151 0.000 0.000 -1.138 0.000 0.000 0.056 -0.040 0.000 0.000 0.000 0.047 -0.224 0.000 2.595 0.368 0.000 -0.650 -0.296 0.000 0.000 -0.037 0.005 0.008 -0.021 0.088 0.000 0.368 3.168 0.000 -0.296 -1.136 0.000 0.000 -0.015 -0.026 -0.026 0.000 0.000 -1.138 0.000 0.000 1.136 0.000 0.000 -0.049 0.032 0.000 0.000 0.000 -0.048 0.190 0.000 -0.650 -0.296 0.000 0.714 0.226 0.000 0.000 0.029 -0.003 -0.007 0.021 -0.074 0.000 -0.296 -1.136 0.000 0.226 1.114 0.000 0.000 0.013 0.020 0.025 0.000 0.000 0.056 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.040 0.000 0.000 0.032 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.009 0.000 -0.037 -0.015 0.000 0.029 0.013 0.000 0.000 0.005 -0.001 -0.001 -0.004 0.008 0.000 0.005 -0.026 0.000 -0.003 0.020 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.008 -0.026 0.000 -0.007 0.025 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130469 Edisp (eV): -9.52918 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127401.34938126723.05796************ -0.00000 0.00000 711.18186 Hartree136409.55077136414.53904************ 0.00000 -0.00000 440.95567 E(xc) -2505.60443 -2509.43445 -2506.59882 -0.00000 0.00000 2.14199 Local ************************254697.58299 -0.00000 0.00000 -1102.34946 n-local -683.14896 -691.89786 -680.64386 -0.00000 -0.00000 -2.80090 augment 154.46940 170.04993 155.97139 0.00000 0.00000 -2.63376 Kinetic 10156.01564 10374.44958 10178.47342 -0.00000 0.00000 -46.86500 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.71125 -11.19577 -8.36053 -0.00000 -0.00000 0.41111 ------------------------------------------------------------------------------------- Total -5.55313 -5.73692 -3.50434 0.00000 0.00000 0.04150 in kB -2.30849 -2.38489 -1.45679 0.00000 0.00000 0.01725 external pressure = -2.05 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.602E+02 -.354E-11 0.134E+04 0.597E+02 0.304E-11 -.133E+04 0.578E+00 0.000E+00 -.137E+01 0.101E-02 0.134E-11 0.697E-03 -.513E+02 -.283E-13 0.874E+03 0.508E+02 0.273E-11 -.871E+03 0.543E+00 0.000E+00 -.318E+01 0.624E-04 0.482E-12 0.641E-03 0.865E+02 -.658E+02 0.666E+03 -.867E+02 0.653E+02 -.664E+03 0.106E+00 0.427E+00 -.240E+01 0.149E-02 0.346E-02 0.239E-02 0.865E+02 0.658E+02 0.666E+03 -.867E+02 -.653E+02 -.664E+03 0.106E+00 -.427E+00 -.240E+01 0.149E-02 -.346E-02 0.239E-02 -.825E+02 0.149E-12 0.774E+03 0.822E+02 0.259E-11 -.774E+03 0.331E+00 0.000E+00 -.610E+00 0.392E-05 0.280E-12 0.318E-02 -.606E+02 -.144E-11 0.135E+04 0.592E+02 0.865E-12 -.134E+04 0.130E+01 0.000E+00 -.254E+01 0.113E-02 0.208E-11 0.275E-02 -.614E+01 -.440E+02 0.135E+04 0.728E+01 0.445E+02 -.135E+04 -.105E+01 -.444E+00 -.307E+01 -.476E-03 -.486E-02 -.620E-03 -.614E+01 0.440E+02 0.135E+04 0.728E+01 -.445E+02 -.135E+04 -.105E+01 0.444E+00 -.307E+01 -.476E-03 0.486E-02 -.620E-03 -.454E+01 0.211E+02 0.230E+03 0.426E+01 -.204E+02 -.229E+03 0.284E+00 -.630E+00 -.107E+01 -.599E-04 0.972E-03 0.480E-03 -.454E+01 -.211E+02 0.230E+03 0.426E+01 0.204E+02 -.229E+03 0.284E+00 0.630E+00 -.107E+01 -.599E-04 -.972E-03 0.480E-03 -.140E+02 0.614E+01 -.130E+03 0.140E+02 -.554E+01 0.132E+03 0.719E-01 -.605E+00 -.190E+01 0.405E-03 0.652E-03 0.470E-03 -.140E+02 -.614E+01 -.130E+03 0.140E+02 0.554E+01 0.132E+03 0.719E-01 0.605E+00 -.190E+01 0.405E-03 -.652E-03 0.470E-03 0.112E+02 -.399E-12 -.151E+03 -.116E+02 0.180E-12 0.153E+03 0.314E+00 0.000E+00 -.152E+01 0.183E-03 -.127E-12 -.468E-03 0.543E+01 -.798E-12 -.135E+03 -.506E+01 0.895E-12 0.137E+03 -.372E+00 0.000E+00 -.119E+01 -.790E-03 0.147E-12 0.147E-02 -.696E+00 0.200E+02 -.151E+03 0.433E+00 -.198E+02 0.153E+03 0.248E+00 -.153E+00 -.188E+01 0.876E-04 0.123E-02 0.784E-05 -.696E+00 -.200E+02 -.151E+03 0.433E+00 0.198E+02 0.153E+03 0.248E+00 0.153E+00 -.188E+01 0.876E-04 -.123E-02 0.784E-05 0.606E+01 0.271E+02 0.784E+02 -.628E+01 -.292E+02 -.744E+02 0.197E+00 0.203E+01 -.411E+01 -.749E-03 0.477E-02 -.539E-03 0.606E+01 -.271E+02 0.784E+02 -.628E+01 0.292E+02 -.744E+02 0.197E+00 -.203E+01 -.411E+01 -.749E-03 -.477E-02 -.539E-03 -.283E+01 0.130E+02 0.109E+03 0.416E+01 -.136E+02 -.109E+03 -.132E+01 0.679E+00 -.548E+00 -.681E-03 0.543E-02 0.270E-02 -.283E+01 -.130E+02 0.109E+03 0.416E+01 0.136E+02 -.109E+03 -.132E+01 -.679E+00 -.548E+00 -.681E-03 -.543E-02 0.270E-02 0.222E+02 0.433E+02 -.858E+03 -.207E+02 -.438E+02 0.865E+03 -.163E+01 0.497E+00 -.689E+01 0.744E-03 0.113E-03 0.485E-03 0.222E+02 -.433E+02 -.858E+03 -.207E+02 0.438E+02 0.865E+03 -.163E+01 -.497E+00 -.689E+01 0.744E-03 -.113E-03 0.485E-03 -.849E+01 0.161E+02 -.845E+03 0.929E+01 -.148E+02 0.853E+03 -.815E+00 -.133E+01 -.778E+01 -.417E-02 0.483E-02 0.291E-02 -.849E+01 -.161E+02 -.845E+03 0.929E+01 0.148E+02 0.853E+03 -.815E+00 0.133E+01 -.778E+01 -.417E-02 -.483E-02 0.291E-02 0.112E+02 -.231E-11 0.866E+03 -.111E+02 0.145E-11 -.866E+03 -.159E+00 0.000E+00 0.124E+00 -.635E-03 -.525E-12 -.275E-02 -.629E+02 0.431E-11 0.288E+03 0.630E+02 0.136E-11 -.287E+03 -.119E+00 0.000E+00 -.776E+00 -.276E-02 0.167E-11 0.106E-02 -.489E+02 -.547E+02 0.622E+03 0.493E+02 0.549E+02 -.621E+03 -.337E+00 -.228E+00 -.693E+00 0.180E-02 0.393E-02 0.210E-02 -.489E+02 0.547E+02 0.622E+03 0.493E+02 -.549E+02 -.621E+03 -.337E+00 0.228E+00 -.693E+00 0.180E-02 -.393E-02 0.210E-02 0.129E+02 -.164E-11 0.100E+04 -.123E+02 0.786E-11 -.100E+04 -.617E+00 0.000E+00 0.567E+00 -.559E-03 0.262E-11 0.105E-02 0.282E+02 -.170E-11 0.110E+04 -.287E+02 0.149E-11 -.110E+04 0.565E+00 0.000E+00 0.630E+00 0.250E-02 0.166E-11 0.609E-02 0.486E+02 -.324E+02 0.110E+04 -.492E+02 0.327E+02 -.110E+04 0.532E+00 -.411E+00 0.103E+01 -.448E-03 -.441E-02 0.363E-03 0.486E+02 0.324E+02 0.110E+04 -.492E+02 -.327E+02 -.110E+04 0.532E+00 0.411E+00 0.103E+01 -.448E-03 0.441E-02 0.363E-03 -.146E+03 -.133E+03 -.143E+03 0.173E+03 0.161E+03 0.161E+03 -.264E+02 -.280E+02 -.184E+02 -.684E-02 0.120E-01 -.177E-02 -.146E+03 0.133E+03 -.143E+03 0.173E+03 -.161E+03 0.161E+03 -.264E+02 0.280E+02 -.184E+02 -.684E-02 -.120E-01 -.177E-02 -.129E+03 0.245E+03 -.302E+02 0.156E+03 -.281E+03 0.360E+02 -.273E+02 0.357E+02 -.583E+01 0.252E-02 -.943E-03 0.140E-02 -.129E+03 -.245E+03 -.302E+02 0.156E+03 0.281E+03 0.360E+02 -.273E+02 -.357E+02 -.583E+01 0.252E-02 0.943E-03 0.140E-02 0.234E+03 0.658E+02 -.131E+03 -.276E+03 -.727E+02 0.147E+03 0.424E+02 0.685E+01 -.160E+02 -.101E-01 0.452E-02 -.469E-03 0.234E+03 -.658E+02 -.131E+03 -.276E+03 0.727E+02 0.147E+03 0.424E+02 -.685E+01 -.160E+02 -.101E-01 -.452E-02 -.469E-03 -.878E+02 -.200E+03 -.844E+02 0.102E+03 0.238E+03 0.959E+02 -.139E+02 -.382E+02 -.116E+02 -.386E-02 0.310E-02 -.260E-02 -.878E+02 0.200E+03 -.844E+02 0.102E+03 -.238E+03 0.959E+02 -.139E+02 0.382E+02 -.116E+02 -.386E-02 -.310E-02 -.260E-02 -.534E+02 0.216E+03 -.564E+02 0.600E+02 -.256E+03 0.675E+02 -.665E+01 0.403E+02 -.111E+02 0.380E-02 0.804E-02 0.225E-02 -.534E+02 -.216E+03 -.564E+02 0.600E+02 0.256E+03 0.675E+02 -.665E+01 -.403E+02 -.111E+02 0.380E-02 -.804E-02 0.225E-02 0.199E+03 -.400E+02 0.110E+02 -.236E+03 0.526E+02 -.387E+01 0.372E+02 -.127E+02 -.716E+01 -.525E-02 0.378E-02 0.623E-02 0.199E+03 0.400E+02 0.110E+02 -.236E+03 -.526E+02 -.387E+01 0.372E+02 0.127E+02 -.716E+01 -.525E-02 -.378E-02 0.623E-02 0.169E+02 -.183E+02 0.611E+03 -.223E+02 0.287E+02 -.644E+03 0.532E+01 -.104E+02 0.329E+02 -.620E-03 0.108E-01 0.100E-01 0.169E+02 0.183E+02 0.611E+03 -.223E+02 -.287E+02 -.644E+03 0.532E+01 0.104E+02 0.329E+02 -.620E-03 -.108E-01 0.100E-01 -.694E+02 0.171E+02 0.654E+03 0.774E+02 -.159E+02 -.695E+03 -.801E+01 -.120E+01 0.413E+02 0.320E-03 0.119E-02 0.514E-02 -.694E+02 -.171E+02 0.654E+03 0.774E+02 0.159E+02 -.695E+03 -.801E+01 0.120E+01 0.413E+02 0.320E-03 -.119E-02 0.514E-02 0.128E+03 0.644E-12 -.170E+03 -.914E+02 0.475E-11 0.185E+03 -.366E+02 0.000E+00 -.153E+02 0.402E-02 0.108E-11 0.162E-02 -.372E+02 0.429E+02 0.630E+03 0.597E+02 -.258E+02 -.636E+03 -.225E+02 -.171E+02 0.605E+01 -.350E-02 0.126E-01 0.110E-01 -.372E+02 -.429E+02 0.630E+03 0.597E+02 0.258E+02 -.636E+03 -.225E+02 0.171E+02 0.605E+01 -.350E-02 -.126E-01 0.110E-01 -.188E+03 -.112E+03 -.224E+03 0.211E+03 0.110E+03 0.260E+03 -.227E+02 0.233E+01 -.365E+02 -.143E-02 -.997E-04 -.292E-03 -.188E+03 0.112E+03 -.224E+03 0.211E+03 -.110E+03 0.260E+03 -.227E+02 -.233E+01 -.365E+02 -.143E-02 0.997E-04 -.292E-03 -.170E+02 0.157E+03 -.307E+03 -.121E+02 -.150E+03 0.332E+03 0.291E+02 -.716E+01 -.249E+02 -.124E-01 0.251E-02 -.388E-02 -.170E+02 -.157E+03 -.307E+03 -.121E+02 0.150E+03 0.332E+03 0.291E+02 0.716E+01 -.249E+02 -.124E-01 -.251E-02 -.388E-02 0.487E+02 0.676E+02 0.539E+03 -.588E+02 -.428E+02 -.555E+03 0.102E+02 -.248E+02 0.160E+02 -.285E-02 0.193E-02 -.125E-02 0.487E+02 -.676E+02 0.539E+03 -.588E+02 0.428E+02 -.555E+03 0.102E+02 0.248E+02 0.160E+02 -.285E-02 -.193E-02 -.125E-02 0.722E+02 -.250E+03 -.644E+03 -.822E+02 0.284E+03 0.632E+03 0.100E+02 -.344E+02 0.120E+02 -.316E-02 0.309E-02 0.407E-03 0.722E+02 0.250E+03 -.644E+03 -.822E+02 -.284E+03 0.632E+03 0.100E+02 0.344E+02 0.120E+02 -.316E-02 -.309E-02 0.407E-03 0.133E+03 0.287E+03 -.751E+03 -.149E+03 -.321E+03 0.745E+03 0.161E+02 0.336E+02 0.601E+01 0.759E-03 0.306E-02 0.216E-03 0.133E+03 -.287E+03 -.751E+03 -.149E+03 0.321E+03 0.745E+03 0.161E+02 -.336E+02 0.601E+01 0.759E-03 -.306E-02 0.216E-03 -.263E+03 0.219E+02 -.655E+03 0.299E+03 -.170E+02 0.641E+03 -.361E+02 -.497E+01 0.133E+02 0.948E-03 0.271E-02 -.201E-02 -.263E+03 -.219E+02 -.655E+03 0.299E+03 0.170E+02 0.641E+03 -.361E+02 0.497E+01 0.133E+02 0.948E-03 -.271E-02 -.201E-02 0.187E+03 -.196E+03 -.720E+03 -.208E+03 0.224E+03 0.711E+03 0.210E+02 -.278E+02 0.843E+01 -.827E-03 -.346E-03 -.589E-03 0.187E+03 0.196E+03 -.720E+03 -.208E+03 -.224E+03 0.711E+03 0.210E+02 0.278E+02 0.843E+01 -.827E-03 0.346E-03 -.589E-03 0.130E+03 0.221E+03 -.658E+03 -.147E+03 -.247E+03 0.647E+03 0.168E+02 0.265E+02 0.111E+02 -.555E-02 0.256E-03 0.490E-02 0.130E+03 -.221E+03 -.658E+03 -.147E+03 0.247E+03 0.647E+03 0.168E+02 -.265E+02 0.111E+02 -.555E-02 -.256E-03 0.490E-02 -.280E+03 0.570E+02 -.750E+03 0.320E+03 -.645E+02 0.746E+03 -.401E+02 0.748E+01 0.478E+01 -.743E-02 0.420E-02 0.298E-02 -.280E+03 -.570E+02 -.750E+03 0.320E+03 0.645E+02 0.746E+03 -.401E+02 -.748E+01 0.478E+01 -.743E-02 -.420E-02 0.298E-02 0.150E+01 0.487E+02 -.125E+04 0.291E+01 -.474E+02 0.131E+04 -.442E+01 -.133E+01 -.531E+02 0.225E-03 -.604E-02 0.530E-02 0.150E+01 -.487E+02 -.125E+04 0.291E+01 0.474E+02 0.131E+04 -.442E+01 0.133E+01 -.531E+02 0.225E-03 0.604E-02 0.530E-02 0.350E+02 0.198E+02 -.125E+04 -.427E+02 -.205E+02 0.130E+04 0.774E+01 0.738E+00 -.536E+02 -.549E-02 0.113E-01 0.468E-02 0.350E+02 -.198E+02 -.125E+04 -.427E+02 0.205E+02 0.130E+04 0.774E+01 -.738E+00 -.536E+02 -.549E-02 -.113E-01 0.468E-02 -.126E+03 -.482E-12 -.586E+03 0.949E+02 0.447E-12 0.568E+03 0.315E+02 0.000E+00 0.180E+02 -.127E-02 -.270E-12 0.164E-01 0.138E+03 0.198E-12 -.260E+03 -.103E+03 0.652E-12 0.268E+03 -.356E+02 0.000E+00 -.836E+01 0.242E-02 -.193E-13 -.111E-03 -.147E+03 0.117E-11 -.569E+03 0.117E+03 0.869E-12 0.558E+03 0.304E+02 0.000E+00 0.112E+02 -.578E-03 -.864E-12 -.526E-02 -.130E+01 -.645E+02 0.901E+03 -.686E+01 0.968E+02 -.907E+03 0.818E+01 -.324E+02 0.574E+01 0.323E-02 -.177E-02 0.322E-02 -.130E+01 0.645E+02 0.901E+03 -.686E+01 -.968E+02 -.907E+03 0.818E+01 0.324E+02 0.574E+01 0.323E-02 0.177E-02 0.322E-02 0.122E+03 -.129E+03 -.567E+03 -.121E+03 0.128E+03 0.529E+03 -.114E+01 0.115E+01 0.383E+02 0.221E-02 0.115E-01 0.478E-02 0.122E+03 0.129E+03 -.567E+03 -.121E+03 -.128E+03 0.529E+03 -.114E+01 -.115E+01 0.383E+02 0.221E-02 -.115E-01 0.478E-02 0.101E+03 0.165E+03 -.546E+03 -.109E+03 -.166E+03 0.511E+03 0.803E+01 0.115E+01 0.353E+02 0.355E-03 -.610E-03 0.711E-03 0.101E+03 -.165E+03 -.546E+03 -.109E+03 0.166E+03 0.511E+03 0.803E+01 -.115E+01 0.353E+02 0.355E-03 0.610E-03 0.711E-03 0.152E+02 0.613E+01 0.862E+03 0.567E+01 0.364E+01 -.838E+03 -.208E+02 -.975E+01 -.240E+02 0.313E-02 -.138E-02 0.931E-03 0.152E+02 -.613E+01 0.862E+03 0.567E+01 -.364E+01 -.838E+03 -.208E+02 0.975E+01 -.240E+02 0.313E-02 0.138E-02 0.931E-03 0.614E+02 -.425E-12 0.274E+03 -.384E+02 0.148E-11 -.242E+03 -.229E+02 0.000E+00 -.320E+02 0.546E-02 -.553E-12 -.399E-02 -.135E+03 0.164E-11 -.949E+03 0.140E+03 0.210E-12 0.909E+03 -.521E+01 0.000E+00 0.395E+02 0.378E-01 -.146E-11 -.196E-03 0.419E+02 -.974E-13 0.871E+02 -.438E+02 0.895E-12 -.954E+02 0.189E+01 0.000E+00 0.828E+01 0.378E-03 0.138E-12 0.496E-03 0.894E+02 -.158E-12 -.931E+02 -.965E+02 0.380E-12 0.977E+02 0.707E+01 0.000E+00 -.469E+01 0.219E-03 0.167E-12 0.546E-03 0.538E+02 0.931E+01 0.149E+03 -.597E+02 -.945E+01 -.153E+03 0.581E+01 0.123E+00 0.371E+01 -.325E-03 0.105E-02 0.605E-03 0.538E+02 -.931E+01 0.149E+03 -.597E+02 0.945E+01 -.153E+03 0.581E+01 -.123E+00 0.371E+01 -.325E-03 -.105E-02 0.605E-03 -.889E+00 0.526E+02 0.310E+02 0.688E+00 -.578E+02 -.258E+02 0.184E+00 0.520E+01 -.518E+01 -.280E-03 0.100E-02 0.692E-03 -.889E+00 -.526E+02 0.310E+02 0.688E+00 0.578E+02 -.258E+02 0.184E+00 -.520E+01 -.518E+01 -.280E-03 -.100E-02 0.692E-03 -.418E+02 -.669E+01 0.732E+02 0.445E+02 0.503E+01 -.808E+02 -.271E+01 0.170E+01 0.758E+01 -.638E-04 0.255E-03 0.174E-03 -.418E+02 0.669E+01 0.732E+02 0.445E+02 -.503E+01 -.808E+02 -.271E+01 -.170E+01 0.758E+01 -.638E-04 -.255E-03 0.174E-03 0.203E+02 -.445E+02 -.191E+02 -.274E+02 0.478E+02 0.186E+02 0.707E+01 -.338E+01 0.486E+00 0.608E-04 0.258E-03 0.102E-03 0.203E+02 0.445E+02 -.191E+02 -.274E+02 -.478E+02 0.186E+02 0.707E+01 0.338E+01 0.486E+00 0.608E-04 -.258E-03 0.102E-03 -.627E+02 0.264E+02 -.692E+02 0.705E+02 -.254E+02 0.712E+02 -.773E+01 -.110E+01 -.200E+01 0.343E-03 0.513E-03 0.202E-03 -.627E+02 -.264E+02 -.692E+02 0.705E+02 0.254E+02 0.712E+02 -.773E+01 0.110E+01 -.200E+01 0.343E-03 -.513E-03 0.202E-03 -.571E+01 0.509E+02 0.532E+02 0.518E+01 -.547E+02 -.606E+02 0.563E+00 0.376E+01 0.736E+01 -.829E-03 0.700E-03 0.400E-03 -.571E+01 -.509E+02 0.532E+02 0.518E+01 0.547E+02 -.606E+02 0.563E+00 -.376E+01 0.736E+01 -.829E-03 -.700E-03 0.400E-03 0.848E+01 0.886E+02 0.974E+02 -.854E+01 -.965E+02 -.987E+02 0.707E-01 0.787E+01 0.132E+01 -.191E-03 0.685E-03 0.174E-03 0.848E+01 -.886E+02 0.974E+02 -.854E+01 0.965E+02 -.987E+02 0.707E-01 -.787E+01 0.132E+01 -.191E-03 -.685E-03 0.174E-03 -.151E+02 0.265E+01 0.139E+02 0.186E+02 -.144E+01 -.791E+01 -.348E+01 -.123E+01 -.597E+01 0.256E-05 0.552E-03 0.750E-03 -.151E+02 -.265E+01 0.139E+02 0.186E+02 0.144E+01 -.791E+01 -.348E+01 0.123E+01 -.597E+01 0.256E-05 -.552E-03 0.750E-03 -.361E+02 0.114E-11 -.218E+03 0.370E+02 0.217E-13 0.226E+03 -.890E+00 0.000E+00 -.848E+01 -.357E-03 0.485E-13 0.100E-02 -.931E+02 0.597E-13 -.534E+02 0.101E+03 0.509E-13 0.498E+02 -.773E+01 0.000E+00 0.363E+01 0.495E-03 0.485E-13 0.113E-02 0.440E+02 -.220E-12 0.527E+02 -.468E+02 0.147E-12 -.603E+02 0.278E+01 0.000E+00 0.761E+01 0.406E-03 -.161E-13 -.934E-05 -.391E+02 -.628E-12 -.180E+03 0.400E+02 0.906E-13 0.187E+03 -.814E+00 0.000E+00 -.697E+01 0.897E-03 -.177E-12 -.166E-03 0.932E+02 0.266E-12 -.116E+03 -.999E+02 0.118E-12 0.121E+03 0.665E+01 0.000E+00 -.524E+01 -.200E-04 -.114E-12 0.275E-04 -.106E+03 -.294E-12 -.558E+02 0.114E+03 0.215E-12 0.523E+02 -.774E+01 0.000E+00 0.352E+01 -.835E-04 -.120E-12 -.205E-03 -.505E+02 0.220E+02 0.967E+02 0.556E+02 -.244E+02 -.929E+02 -.507E+01 0.235E+01 -.380E+01 0.578E-04 -.424E-03 0.229E-03 -.505E+02 -.220E+02 0.967E+02 0.556E+02 0.244E+02 -.929E+02 -.507E+01 -.235E+01 -.380E+01 0.578E-04 0.424E-03 0.229E-03 0.200E+02 0.491E+02 0.193E+03 -.221E+02 -.553E+02 -.197E+03 0.210E+01 0.611E+01 0.398E+01 0.241E-03 -.468E-03 0.405E-03 0.200E+02 -.491E+02 0.193E+03 -.221E+02 0.553E+02 -.197E+03 0.210E+01 -.611E+01 0.398E+01 0.241E-03 0.468E-03 0.405E-03 0.629E+02 -.194E+02 -.164E+03 -.696E+02 0.175E+02 0.168E+03 0.671E+01 0.188E+01 -.429E+01 -.409E-03 0.755E-03 0.524E-03 0.629E+02 0.194E+02 -.164E+03 -.696E+02 -.175E+02 0.168E+03 0.671E+01 -.188E+01 -.429E+01 -.409E-03 -.755E-03 0.524E-03 -.916E+01 -.468E+02 -.163E+03 0.148E+02 0.502E+02 0.167E+03 -.571E+01 -.344E+01 -.393E+01 -.325E-03 0.443E-03 -.458E-05 -.916E+01 0.468E+02 -.163E+03 0.148E+02 -.502E+02 0.167E+03 -.571E+01 0.344E+01 -.393E+01 -.325E-03 -.443E-03 -.458E-05 0.433E+02 0.151E+02 -.191E+03 -.477E+02 -.124E+02 0.198E+03 0.443E+01 -.267E+01 -.636E+01 0.247E-03 0.117E-03 0.265E-03 0.433E+02 -.151E+02 -.191E+03 -.477E+02 0.124E+02 0.198E+03 0.443E+01 0.267E+01 -.636E+01 0.247E-03 -.117E-03 0.265E-03 -.116E+02 0.499E+02 -.132E+03 0.172E+02 -.530E+02 0.135E+03 -.559E+01 0.317E+01 -.208E+01 0.124E-03 0.211E-03 0.477E-03 -.116E+02 -.499E+02 -.132E+03 0.172E+02 0.530E+02 0.135E+03 -.559E+01 -.317E+01 -.208E+01 0.124E-03 -.211E-03 0.477E-03 0.176E+02 0.696E+02 0.167E+03 -.189E+02 -.772E+02 -.169E+03 0.127E+01 0.757E+01 0.169E+01 0.959E-04 -.452E-03 0.222E-03 0.176E+02 -.696E+02 0.167E+03 -.189E+02 0.772E+02 -.169E+03 0.127E+01 -.757E+01 0.169E+01 0.959E-04 0.452E-03 0.222E-03 0.456E+02 -.368E+02 0.198E+03 -.501E+02 0.417E+02 -.202E+03 0.439E+01 -.489E+01 0.436E+01 0.131E-03 -.445E-03 0.175E-03 0.456E+02 0.368E+02 0.198E+03 -.501E+02 -.417E+02 -.202E+03 0.439E+01 0.489E+01 0.436E+01 0.131E-03 0.445E-03 0.175E-03 -.170E+02 -.253E-12 0.146E+03 0.197E+02 0.404E-12 -.153E+03 -.277E+01 0.000E+00 0.678E+01 0.171E-03 0.740E-13 0.410E-03 0.655E+02 0.637E-12 -.205E+03 -.731E+02 0.271E-13 0.209E+03 0.760E+01 0.000E+00 -.374E+01 0.113E-02 -.228E-12 0.112E-02 0.848E+02 0.602E-13 0.519E+02 -.931E+02 0.260E-12 -.524E+02 0.822E+01 0.000E+00 0.556E+00 -.678E-04 0.354E-14 -.266E-03 -.797E+02 -.549E-12 -.211E+03 0.859E+02 0.255E-13 0.217E+03 -.622E+01 0.000E+00 -.581E+01 0.182E-02 -.208E-12 -.120E-02 ----------------------------------------------------------------------------------------------- 0.670E+02 -.453E-12 0.128E+03 -.117E-11 0.134E-12 -.958E-11 -.670E+02 0.000E+00 -.129E+03 -.570E-01 -.174E-10 0.160E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.95570 8.02780 1.53080 0.000959 0.000000 -0.003954 4.46090 8.02780 4.07087 0.000759 0.000000 -0.003308 5.58627 13.20358 4.57240 -0.003572 0.000888 0.002564 5.58627 2.85202 4.57240 -0.003572 -0.000888 0.002564 0.01973 0.00000 4.20266 -0.000720 0.000000 -0.002392 3.40907 0.00000 1.34743 -0.002445 0.000000 -0.000491 2.87321 4.94911 2.17911 0.002151 0.002181 -0.001602 2.87321 11.10649 2.17911 0.002151 -0.002181 -0.001602 8.87566 12.17356 3.26137 -0.003880 0.004124 0.000357 8.87566 3.88204 3.26137 -0.003880 -0.004124 0.000357 1.40117 12.19803 7.98196 -0.001753 -0.001589 0.000183 1.40117 3.85757 7.98196 -0.001753 0.001589 0.000183 8.39213 0.00000 8.22890 -0.001401 0.000000 0.002790 3.45820 8.02780 7.96756 0.002684 0.000000 0.000422 6.17351 11.78856 8.21026 -0.002282 0.001969 0.001631 6.17351 4.26704 8.21026 -0.002282 -0.001969 0.001631 8.53511 13.35047 6.15866 -0.027283 -0.005659 0.011724 8.53511 2.70513 6.15866 -0.027283 0.005659 0.011724 3.78940 10.75164 5.93782 0.003075 0.002021 -0.003975 3.78940 5.30396 5.93782 0.003075 -0.002021 -0.003975 8.52275 13.28475 9.90456 -0.013766 0.004935 0.003953 8.52275 2.77085 9.90456 -0.013766 -0.004935 0.003953 3.57193 10.76029 9.81401 0.006247 -0.025657 -0.013876 3.57193 5.29531 9.81401 0.006247 0.025657 -0.013876 1.38092 8.02780 2.76979 0.001965 0.000000 0.003959 7.56008 8.02780 4.89476 0.001866 0.000000 0.006219 2.76174 14.11798 3.69299 -0.001359 0.000458 0.001145 2.76174 1.93762 3.69299 -0.001359 -0.000458 0.001145 6.44716 0.00000 2.00826 -0.002781 0.000000 0.004404 0.40358 0.00000 1.02117 0.001276 0.000000 0.000035 5.69170 5.71503 1.17114 -0.000571 -0.004017 0.005546 5.69170 10.34057 1.17114 -0.000571 0.004017 0.005546 4.76912 11.64063 6.59827 0.008612 0.006230 0.008529 4.76912 4.41497 6.59827 0.008612 -0.006230 0.008529 9.50411 12.28291 6.44659 0.008637 -0.006000 0.004590 9.50411 3.77269 6.44659 0.008637 0.006000 0.004590 7.19598 13.04391 6.66490 0.022297 0.003786 -0.009085 7.19598 3.01169 6.66490 0.022297 -0.003786 -0.009085 9.02990 14.68079 6.61112 0.005210 0.004672 0.002081 9.02990 1.37481 6.61112 0.005210 -0.004672 0.002081 3.94345 9.35192 6.38927 -0.003673 -0.011787 0.009714 3.94345 6.70368 6.38927 -0.003673 0.011787 0.009714 2.38902 11.24311 6.19256 -0.001878 0.001328 -0.004052 2.38902 4.81249 6.19256 -0.001878 -0.001328 -0.004052 8.42257 13.47590 4.63150 0.000395 -0.002887 -0.013940 8.42257 2.57970 4.63150 0.000395 0.002887 -0.013940 4.03900 10.78439 4.45906 -0.005876 0.005254 -0.011755 4.03900 5.27121 4.45906 -0.005876 -0.005254 -0.011755 1.47294 8.02780 7.13128 0.002272 0.000000 -0.003881 7.81468 10.48096 3.18334 -0.016415 -0.004444 -0.003425 7.81468 5.57464 3.18334 -0.016415 0.004444 -0.003425 2.09077 14.03625 7.11005 -0.000361 -0.004912 0.004087 2.09077 2.01935 7.11005 -0.000361 0.004912 0.004087 7.33381 10.12258 7.51416 -0.007887 0.005744 0.012813 7.33381 5.93302 7.51416 -0.007887 -0.005744 0.012813 0.80818 10.99574 4.00947 0.009433 0.001134 0.016075 0.80818 5.05986 4.00947 0.009433 -0.001134 0.016075 2.98367 11.99336 9.15779 -0.003239 0.009213 -0.003981 2.98367 4.06224 9.15779 -0.003239 -0.009213 -0.003981 7.74893 12.06900 9.43862 0.011765 0.008856 -0.001875 7.74893 3.98660 9.43862 0.011765 -0.008856 -0.001875 0.24560 13.24538 9.21262 -0.004349 -0.000484 -0.002021 0.24560 2.81022 9.21262 -0.004349 0.000484 -0.002021 7.77286 14.50792 9.37796 0.008403 -0.012797 -0.001585 7.77286 1.54768 9.37796 0.008403 0.012797 -0.001585 2.85714 9.56770 9.14538 0.001948 0.014595 0.003965 2.85714 6.48790 9.14538 0.001948 -0.014595 0.003965 5.00908 10.70450 9.42544 -0.004761 -0.000449 0.003315 5.00908 5.35110 9.42544 -0.004761 0.000449 0.003315 8.64120 13.33156 11.33892 0.004032 0.002774 0.002020 8.64120 2.72404 11.33892 0.004032 -0.002774 0.002020 3.36388 10.74015 11.23490 0.001525 -0.002426 0.010330 3.36388 5.31545 11.23490 0.001525 0.002426 0.010330 5.35952 8.02780 8.67211 -0.002834 0.000000 -0.005135 6.51184 0.00000 7.33171 -0.002662 0.000000 0.000284 0.74150 0.00000 8.82262 0.005760 0.000000 0.003507 0.58337 2.95800 2.00594 0.004896 -0.003478 0.000577 0.58337 13.09760 2.00594 0.004896 0.003478 0.000577 5.28527 13.61772 8.71191 -0.002316 -0.001715 -0.004437 5.28527 2.43788 8.71191 -0.002316 0.001715 -0.004437 0.43183 10.39547 8.63759 0.005104 -0.000210 -0.007344 0.43183 5.66013 8.63759 0.005104 0.000210 -0.007344 7.27978 3.11935 2.07535 0.002336 0.005505 0.009140 7.27978 12.93625 2.07535 0.002336 -0.005505 0.009140 5.32929 0.00000 4.82434 -0.006813 0.000000 0.004296 0.89614 0.00000 11.40672 -0.040298 0.000000 0.005036 1.23406 8.02780 6.19236 -0.002661 0.000000 -0.001154 0.64869 8.02780 7.64591 -0.006785 0.000000 0.009150 6.96085 10.44594 2.64403 0.013699 -0.002581 0.000716 6.96085 5.60966 2.64403 0.013699 0.002581 0.000716 7.77352 9.76459 3.87897 0.006756 0.005989 -0.008501 7.77352 6.29101 3.87897 0.006756 -0.005989 -0.008501 2.38814 13.84343 6.19880 -0.000151 0.000101 -0.001034 2.38814 2.21217 6.19880 -0.000151 -0.000101 -0.001034 1.20030 14.45720 7.01308 0.000432 0.003820 -0.001297 1.20030 1.59840 7.01308 0.000432 -0.003820 -0.001297 8.28705 10.24575 7.73187 0.017731 0.001693 0.002791 8.28705 5.80985 7.73187 0.017731 -0.001693 0.002791 7.29031 9.68588 6.64359 0.005297 -0.004128 -0.015735 7.29031 6.36972 6.64359 0.005297 0.004128 -0.015735 0.80546 10.02263 3.85636 -0.001356 0.000068 -0.002573 0.80546 6.03297 3.85636 -0.001356 -0.000068 -0.002573 1.32043 11.15124 4.87063 -0.004337 0.002183 -0.007609 1.32043 4.90436 4.87063 -0.004337 -0.002183 -0.007609 5.48199 8.02780 9.63558 0.001205 0.000000 -0.002423 6.24273 8.02780 8.27404 0.004642 0.000000 -0.007625 6.16044 0.00000 6.41646 -0.000674 0.000000 -0.002167 0.87469 0.00000 9.82302 -0.003926 0.000000 -0.000173 5.73773 0.00000 7.91871 0.000613 0.000000 0.003710 1.62475 0.00000 8.42590 -0.000861 0.000000 -0.003302 1.34216 2.59918 2.57533 -0.003881 0.002051 -0.002899 1.34216 13.45642 2.57533 -0.003881 -0.002051 -0.002899 0.31172 2.14629 1.49404 -0.003834 -0.000131 -0.002170 0.31172 13.90931 1.49404 -0.003834 0.000131 -0.002170 4.49771 13.40251 9.25664 0.000879 -0.003220 0.000302 4.49771 2.65309 9.25664 0.000879 0.003220 0.000302 5.99992 14.05526 9.24508 -0.001842 -0.002603 0.001740 5.99992 2.00034 9.24508 -0.001842 0.002603 0.001740 9.52181 10.70812 9.41471 -0.000835 0.004074 0.009131 9.52181 5.34748 9.41471 -0.000835 -0.004074 0.009131 1.27316 9.92874 8.97072 0.001330 -0.002617 0.000614 1.27316 6.12686 8.97072 0.001330 0.002617 0.000614 7.10508 2.17258 1.84671 -0.002411 -0.005125 -0.000585 7.10508 13.88302 1.84671 -0.002411 0.005125 -0.000585 6.72100 3.71419 1.51873 -0.003655 0.001459 -0.002998 6.72100 12.34141 1.51873 -0.003655 -0.001459 -0.002998 5.68268 0.00000 3.88939 -0.002919 0.000000 -0.001257 0.03639 0.00000 11.86078 0.008949 0.000000 -0.015379 4.35549 0.00000 4.73678 0.001969 0.000000 0.000403 1.58812 0.00000 12.08375 -0.006471 0.000000 0.005870 ----------------------------------------------------------------------------------- total drift: -0.054109 -0.000000 0.000273 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4830199653 eV energy without entropy= -680.4830199653 energy(sigma->0) = -680.48301997 d Force = 0.1879365E-03[ 0.165E-03, 0.211E-03] d Energy = 0.1900496E-03-0.211E-05 d Force =-0.5255062E+00[-0.525E+00,-0.526E+00] d Ewald =-0.5255058E+00-0.351E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000190 1 .order -0.000188 -0.000211 -0.000165 (g-gl).g = 0.130E-02 g.g = 0.125E-02 gl.gl = 0.100E-02 g(Force) = 0.125E-02 g(Stress)= 0.000E+00 ortho =-0.563E-05 gamma = 1.29943 trial = 0.17002 opt step = 0.68009 (harmonic = 0.78901) maximal distance =0.00329081 next E = -680.483319 (d E = -0.00049) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.9346876E-03 (-0.3264226E-01) number of electron 559.9999997 magnetization augmentation part 34.9641485 magnetization free energy = -0.670952904425E+03 energy without entropy= -0.670952904425E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.5856201E-03 (-0.6627613E-03) number of electron 559.9999997 magnetization augmentation part 34.9636705 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9852 0.9852 free energy = -0.670953490046E+03 energy without entropy= -0.670953490046E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.4274584E-04 (-0.1481443E-04) number of electron 559.9999997 magnetization augmentation part 34.9639183 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5182 1.0245 2.0118 free energy = -0.670953447300E+03 energy without entropy= -0.670953447300E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.6103131E-05 (-0.1419859E-04) number of electron 559.9999997 magnetization augmentation part 34.9640571 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3120 2.1733 0.9291 0.8336 free energy = -0.670953441197E+03 energy without entropy= -0.670953441197E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1937951E-06 (-0.2329288E-05) number of electron 559.9999997 magnetization augmentation part 34.9640571 magnetization free energy = -0.670953441390E+03 energy without entropy= -0.670953441390E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0905 2 -39.8045 3 -39.5850 4 -39.5850 5 -39.9272 6 -40.5849 7 -40.4879 8 -40.4879 9 -44.2075 10 -44.2075 11 -42.4159 12 -42.4159 13 -42.3456 14 -42.3755 15 -42.3162 16 -42.3162 17 -99.0830 18 -99.0830 19 -98.7295 20 -98.7295 21 -97.1084 22 -97.1084 23 -97.2327 24 -97.2327 25 -98.1503 26 -98.3641 27 -98.1893 28 -98.1893 29 -98.0999 30 -97.5048 31 -98.1206 32 -98.1206 33 -78.2764 34 -78.2764 35 -78.5324 36 -78.5324 37 -78.5260 38 -78.5260 39 -78.6973 40 -78.6973 41 -78.2757 42 -78.2757 43 -78.4150 44 -78.4150 45 -78.9804 46 -78.9804 47 -78.2498 48 -78.2498 49 -79.3974 50 -80.2926 51 -80.2926 52 -78.9281 53 -78.9281 54 -79.0045 55 -79.0045 56 -79.9872 57 -79.9872 58 -77.0484 59 -77.0484 60 -76.8839 61 -76.8839 62 -76.8383 63 -76.8383 64 -76.9933 65 -76.9933 66 -77.2183 67 -77.2183 68 -76.9413 69 -76.9413 70 -76.1870 71 -76.1870 72 -76.3040 73 -76.3040 74 -78.5379 75 -78.6521 76 -77.9836 77 -80.2116 78 -80.2116 79 -78.1366 80 -78.1366 81 -78.5497 82 -78.5497 83 -80.3665 84 -80.3665 85 -79.5836 86 -77.9160 87 -43.4524 88 -43.2309 89 -43.3082 90 -43.3082 91 -43.5180 92 -43.5180 93 -42.7872 94 -42.7872 95 -42.4356 96 -42.4356 97 -42.3934 98 -42.3934 99 -42.8957 100 -42.8957 101 -43.6376 102 -43.6376 103 -42.6443 104 -42.6443 105 -42.3580 106 -42.4943 107 -42.3654 108 -40.8520 109 -42.5933 110 -42.2806 111 -43.2227 112 -43.2227 113 -43.4018 114 -43.4018 115 -41.7121 116 -41.7121 117 -41.4467 118 -41.4467 119 -42.1791 120 -42.1791 121 -41.3564 122 -41.3564 123 -43.6944 124 -43.6944 125 -43.7868 126 -43.7868 127 -42.9159 128 -41.7118 129 -43.4553 130 -41.9975 E-fermi : -2.6586 XC(G=0): -3.8731 alpha+bet : -3.0568 Fermi energy: -2.6585647526 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7910 2.00000 2 -33.2998 2.00000 3 -33.2102 2.00000 4 -33.2102 2.00000 5 -32.6428 2.00000 6 -32.5313 2.00000 7 -32.3276 2.00000 8 -32.3271 2.00000 9 -27.5172 2.00000 10 -27.5101 2.00000 11 -27.1015 2.00000 12 -27.0933 2.00000 13 -25.5905 2.00000 14 -25.5842 2.00000 15 -25.4531 2.00000 16 -25.4474 2.00000 17 -24.9978 2.00000 18 -24.9959 2.00000 19 -24.7867 2.00000 20 -24.7836 2.00000 21 -24.7572 2.00000 22 -24.7553 2.00000 23 -24.5045 2.00000 24 -24.5028 2.00000 25 -24.2571 2.00000 26 -24.1149 2.00000 27 -23.7513 2.00000 28 -23.7210 2.00000 29 -23.6851 2.00000 30 -23.6694 2.00000 31 -23.4095 2.00000 32 -23.3589 2.00000 33 -23.3455 2.00000 34 -23.3149 2.00000 35 -23.3123 2.00000 36 -23.2651 2.00000 37 -23.2061 2.00000 38 -23.1906 2.00000 39 -23.1085 2.00000 40 -23.1013 2.00000 41 -23.0233 2.00000 42 -22.9640 2.00000 43 -22.9060 2.00000 44 -22.8885 2.00000 45 -22.8409 2.00000 46 -22.7600 2.00000 47 -22.7561 2.00000 48 -22.7397 2.00000 49 -22.7349 2.00000 50 -22.3929 2.00000 51 -21.5099 2.00000 52 -21.4996 2.00000 53 -21.4341 2.00000 54 -21.4307 2.00000 55 -21.3870 2.00000 56 -21.3646 2.00000 57 -21.3324 2.00000 58 -21.3174 2.00000 59 -21.2711 2.00000 60 -21.2598 2.00000 61 -21.2409 2.00000 62 -21.2265 2.00000 63 -17.9934 2.00000 64 -17.8908 2.00000 65 -17.8224 2.00000 66 -17.7722 2.00000 67 -17.7568 2.00000 68 -17.6703 2.00000 69 -17.6426 2.00000 70 -17.3094 2.00000 71 -17.2308 2.00000 72 -17.1723 2.00000 73 -17.1377 2.00000 74 -16.8267 2.00000 75 -16.7801 2.00000 76 -16.7536 2.00000 77 -16.7279 2.00000 78 -16.7122 2.00000 79 -16.7040 2.00000 80 -16.6401 2.00000 81 -16.6386 2.00000 82 -16.5399 2.00000 83 -16.1691 2.00000 84 -16.1585 2.00000 85 -16.0707 2.00000 86 -16.0646 2.00000 87 -16.0320 2.00000 88 -16.0133 2.00000 89 -15.8894 2.00000 90 -15.8721 2.00000 91 -15.8505 2.00000 92 -15.8422 2.00000 93 -15.8316 2.00000 94 -15.8263 2.00000 95 -13.4801 2.00000 96 -13.3238 2.00000 97 -13.1990 2.00000 98 -13.1182 2.00000 99 -12.9972 2.00000 100 -12.8202 2.00000 101 -12.6462 2.00000 102 -12.5498 2.00000 103 -12.4085 2.00000 104 -12.3595 2.00000 105 -12.2353 2.00000 106 -12.2204 2.00000 107 -12.1922 2.00000 108 -12.0468 2.00000 109 -11.8438 2.00000 110 -11.8409 2.00000 111 -11.7435 2.00000 112 -11.6788 2.00000 113 -11.6694 2.00000 114 -11.6054 2.00000 115 -11.5451 2.00000 116 -11.3469 2.00000 117 -11.3213 2.00000 118 -11.1647 2.00000 119 -11.0959 2.00000 120 -11.0259 2.00000 121 -10.9686 2.00000 122 -10.9574 2.00000 123 -10.8946 2.00000 124 -10.8520 2.00000 125 -10.7638 2.00000 126 -10.7550 2.00000 127 -10.7043 2.00000 128 -10.6607 2.00000 129 -10.5885 2.00000 130 -10.5827 2.00000 131 -10.4975 2.00000 132 -10.4105 2.00000 133 -10.3954 2.00000 134 -10.2052 2.00000 135 -10.1609 2.00000 136 -10.0987 2.00000 137 -10.0831 2.00000 138 -10.0449 2.00000 139 -9.9535 2.00000 140 -9.9223 2.00000 141 -9.6930 2.00000 142 -9.6563 2.00000 143 -9.5533 2.00000 144 -9.4203 2.00000 145 -9.3760 2.00000 146 -9.3749 2.00000 147 -9.3468 2.00000 148 -9.2817 2.00000 149 -9.2539 2.00000 150 -8.9937 2.00000 151 -8.9748 2.00000 152 -8.9144 2.00000 153 -8.8988 2.00000 154 -8.7064 2.00000 155 -8.4060 2.00000 156 -8.3660 2.00000 157 -8.3488 2.00000 158 -8.3234 2.00000 159 -8.2229 2.00000 160 -8.1713 2.00000 161 -8.0568 2.00000 162 -8.0109 2.00000 163 -7.9691 2.00000 164 -7.9052 2.00000 165 -7.8983 2.00000 166 -7.8405 2.00000 167 -7.8045 2.00000 168 -7.7727 2.00000 169 -7.7441 2.00000 170 -7.6704 2.00000 171 -7.6673 2.00000 172 -7.5818 2.00000 173 -7.5081 2.00000 174 -7.4544 2.00000 175 -7.4458 2.00000 176 -7.3340 2.00000 177 -7.3280 2.00000 178 -7.2879 2.00000 179 -7.2850 2.00000 180 -7.2442 2.00000 181 -7.2285 2.00000 182 -7.1987 2.00000 183 -7.1776 2.00000 184 -7.1069 2.00000 185 -7.0679 2.00000 186 -7.0665 2.00000 187 -7.0047 2.00000 188 -6.9842 2.00000 189 -6.9311 2.00000 190 -6.9079 2.00000 191 -6.9008 2.00000 192 -6.8364 2.00000 193 -6.7600 2.00000 194 -6.7041 2.00000 195 -6.7025 2.00000 196 -6.6447 2.00000 197 -6.6112 2.00000 198 -6.5353 2.00000 199 -6.4573 2.00000 200 -6.4435 2.00000 201 -6.4141 2.00000 202 -6.3373 2.00000 203 -6.2428 2.00000 204 -6.2201 2.00000 205 -6.1964 2.00000 206 -6.1247 2.00000 207 -6.1151 2.00000 208 -6.0872 2.00000 209 -6.0790 2.00000 210 -6.0634 2.00000 211 -6.0514 2.00000 212 -6.0198 2.00000 213 -6.0118 2.00000 214 -6.0089 2.00000 215 -6.0046 2.00000 216 -5.9693 2.00000 217 -5.9431 2.00000 218 -5.9363 2.00000 219 -5.9027 2.00000 220 -5.8861 2.00000 221 -5.8812 2.00000 222 -5.8757 2.00000 223 -5.8185 2.00000 224 -5.8042 2.00000 225 -5.7792 2.00000 226 -5.7734 2.00000 227 -5.7518 2.00000 228 -5.7338 2.00000 229 -5.6961 2.00000 230 -5.6821 2.00000 231 -5.6579 2.00000 232 -5.6415 2.00000 233 -5.6297 2.00000 234 -5.5441 2.00000 235 -5.5261 2.00000 236 -5.4655 2.00000 237 -5.4200 2.00000 238 -5.3206 2.00000 239 -5.2954 2.00000 240 -5.2628 2.00000 241 -5.2212 2.00000 242 -5.1940 2.00000 243 -5.1642 2.00000 244 -5.1563 2.00000 245 -5.1357 2.00000 246 -5.1059 2.00000 247 -5.0946 2.00000 248 -5.0855 2.00000 249 -5.0659 2.00000 250 -5.0456 2.00000 251 -5.0211 2.00000 252 -5.0148 2.00000 253 -5.0058 2.00000 254 -4.9927 2.00000 255 -4.9675 2.00000 256 -4.9307 2.00000 257 -4.8762 2.00000 258 -4.8288 2.00000 259 -4.8111 2.00000 260 -4.7875 2.00000 261 -4.7866 2.00000 262 -4.7447 2.00000 263 -4.7313 2.00000 264 -4.7031 2.00000 265 -4.6832 2.00000 266 -4.5785 2.00000 267 -4.4636 2.00000 268 -4.3205 2.00000 269 -3.9172 2.00000 270 -3.7454 2.00000 271 -3.6103 2.00000 272 -3.4714 2.00000 273 -3.1624 2.00000 274 -3.1071 2.00000 275 -3.1042 2.00000 276 -3.0773 2.00000 277 -3.0286 2.00000 278 -2.9471 2.00000 279 -2.9243 2.00000 280 -2.9041 2.00000 281 -0.5580 0.00000 282 0.2235 0.00000 283 0.2610 0.00000 284 0.6979 0.00000 285 1.1241 0.00000 286 1.1857 0.00000 287 1.2021 0.00000 288 1.3687 0.00000 289 1.4657 0.00000 290 1.5500 0.00000 291 1.7378 0.00000 292 1.7647 0.00000 293 1.8167 0.00000 294 1.8575 0.00000 295 1.9859 0.00000 296 2.0513 0.00000 297 2.0944 0.00000 298 2.1859 0.00000 299 2.2397 0.00000 300 2.2643 0.00000 301 2.3602 0.00000 302 2.3851 0.00000 303 2.4406 0.00000 304 2.4788 0.00000 305 2.5836 0.00000 306 2.6377 0.00000 307 2.7002 0.00000 308 2.7820 0.00000 309 2.7941 0.00000 310 2.8025 0.00000 311 2.8573 0.00000 312 2.8759 0.00000 313 2.9094 0.00000 314 2.9675 0.00000 315 3.0560 0.00000 316 3.0597 0.00000 317 3.1422 0.00000 318 3.1728 0.00000 319 3.1881 0.00000 320 3.1982 0.00000 321 3.2909 0.00000 322 3.2947 0.00000 323 3.3417 0.00000 324 3.3820 0.00000 325 3.4253 0.00000 326 3.4299 0.00000 327 3.5062 0.00000 328 3.5139 0.00000 329 3.5533 0.00000 330 3.5534 0.00000 331 3.6158 0.00000 332 3.6752 0.00000 333 3.6752 0.00000 334 3.7280 0.00000 335 3.7299 0.00000 336 3.7639 0.00000 337 3.7940 0.00000 338 3.8354 0.00000 339 3.8814 0.00000 340 3.8908 0.00000 341 3.9442 0.00000 342 3.9444 0.00000 343 3.9850 0.00000 344 4.0180 0.00000 345 4.0269 0.00000 346 4.0476 0.00000 347 4.0596 0.00000 348 4.0918 0.00000 349 4.1267 0.00000 350 4.1430 0.00000 351 4.1757 0.00000 352 4.1792 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7910 2.00000 2 -33.2998 2.00000 3 -33.2102 2.00000 4 -33.2102 2.00000 5 -32.6428 2.00000 6 -32.5313 2.00000 7 -32.3276 2.00000 8 -32.3271 2.00000 9 -27.5171 2.00000 10 -27.5100 2.00000 11 -27.1017 2.00000 12 -27.0934 2.00000 13 -25.5899 2.00000 14 -25.5836 2.00000 15 -25.4537 2.00000 16 -25.4480 2.00000 17 -24.9978 2.00000 18 -24.9960 2.00000 19 -24.7867 2.00000 20 -24.7837 2.00000 21 -24.7572 2.00000 22 -24.7554 2.00000 23 -24.5041 2.00000 24 -24.5024 2.00000 25 -24.2571 2.00000 26 -24.1150 2.00000 27 -23.7508 2.00000 28 -23.7205 2.00000 29 -23.6875 2.00000 30 -23.6713 2.00000 31 -23.4089 2.00000 32 -23.3579 2.00000 33 -23.3432 2.00000 34 -23.3155 2.00000 35 -23.3112 2.00000 36 -23.2647 2.00000 37 -23.2062 2.00000 38 -23.1908 2.00000 39 -23.1062 2.00000 40 -23.1001 2.00000 41 -23.0233 2.00000 42 -22.9652 2.00000 43 -22.9084 2.00000 44 -22.8899 2.00000 45 -22.8408 2.00000 46 -22.7595 2.00000 47 -22.7555 2.00000 48 -22.7405 2.00000 49 -22.7358 2.00000 50 -22.3929 2.00000 51 -21.5073 2.00000 52 -21.4971 2.00000 53 -21.4261 2.00000 54 -21.4248 2.00000 55 -21.3869 2.00000 56 -21.3615 2.00000 57 -21.3417 2.00000 58 -21.3269 2.00000 59 -21.2728 2.00000 60 -21.2619 2.00000 61 -21.2408 2.00000 62 -21.2265 2.00000 63 -17.9965 2.00000 64 -17.8908 2.00000 65 -17.8225 2.00000 66 -17.7666 2.00000 67 -17.7572 2.00000 68 -17.6815 2.00000 69 -17.6474 2.00000 70 -17.3090 2.00000 71 -17.2305 2.00000 72 -17.1422 2.00000 73 -17.1353 2.00000 74 -16.8266 2.00000 75 -16.7798 2.00000 76 -16.7536 2.00000 77 -16.7271 2.00000 78 -16.7124 2.00000 79 -16.7057 2.00000 80 -16.6390 2.00000 81 -16.6380 2.00000 82 -16.5604 2.00000 83 -16.1682 2.00000 84 -16.1591 2.00000 85 -16.0721 2.00000 86 -16.0649 2.00000 87 -16.0326 2.00000 88 -16.0132 2.00000 89 -15.8887 2.00000 90 -15.8724 2.00000 91 -15.8504 2.00000 92 -15.8403 2.00000 93 -15.8323 2.00000 94 -15.8264 2.00000 95 -13.4315 2.00000 96 -13.2738 2.00000 97 -13.1900 2.00000 98 -13.1225 2.00000 99 -13.0570 2.00000 100 -12.9023 2.00000 101 -12.6425 2.00000 102 -12.5492 2.00000 103 -12.4052 2.00000 104 -12.3570 2.00000 105 -12.2371 2.00000 106 -12.2202 2.00000 107 -12.1934 2.00000 108 -12.0444 2.00000 109 -11.8791 2.00000 110 -11.8656 2.00000 111 -11.7598 2.00000 112 -11.6664 2.00000 113 -11.6329 2.00000 114 -11.5333 2.00000 115 -11.5295 2.00000 116 -11.3372 2.00000 117 -11.3272 2.00000 118 -11.1931 2.00000 119 -11.1070 2.00000 120 -11.0663 2.00000 121 -10.9381 2.00000 122 -10.9105 2.00000 123 -10.9074 2.00000 124 -10.8525 2.00000 125 -10.7998 2.00000 126 -10.7951 2.00000 127 -10.7440 2.00000 128 -10.6575 2.00000 129 -10.5758 2.00000 130 -10.5679 2.00000 131 -10.4453 2.00000 132 -10.4148 2.00000 133 -10.3776 2.00000 134 -10.1708 2.00000 135 -10.1575 2.00000 136 -10.0941 2.00000 137 -10.0869 2.00000 138 -10.0476 2.00000 139 -9.9659 2.00000 140 -9.9177 2.00000 141 -9.7125 2.00000 142 -9.6794 2.00000 143 -9.5631 2.00000 144 -9.4222 2.00000 145 -9.4125 2.00000 146 -9.3515 2.00000 147 -9.3271 2.00000 148 -9.2792 2.00000 149 -9.1433 2.00000 150 -9.0429 2.00000 151 -8.9867 2.00000 152 -8.9532 2.00000 153 -8.8913 2.00000 154 -8.6824 2.00000 155 -8.4513 2.00000 156 -8.4099 2.00000 157 -8.3769 2.00000 158 -8.3057 2.00000 159 -8.2169 2.00000 160 -8.1681 2.00000 161 -7.9946 2.00000 162 -7.9906 2.00000 163 -7.9658 2.00000 164 -7.9600 2.00000 165 -7.9210 2.00000 166 -7.8418 2.00000 167 -7.7704 2.00000 168 -7.7650 2.00000 169 -7.7341 2.00000 170 -7.6484 2.00000 171 -7.6420 2.00000 172 -7.5692 2.00000 173 -7.4977 2.00000 174 -7.4873 2.00000 175 -7.4752 2.00000 176 -7.4114 2.00000 177 -7.3933 2.00000 178 -7.2853 2.00000 179 -7.2352 2.00000 180 -7.2157 2.00000 181 -7.1750 2.00000 182 -7.1566 2.00000 183 -7.1225 2.00000 184 -7.0829 2.00000 185 -7.0577 2.00000 186 -7.0482 2.00000 187 -7.0265 2.00000 188 -6.9411 2.00000 189 -6.9390 2.00000 190 -6.8903 2.00000 191 -6.8882 2.00000 192 -6.8214 2.00000 193 -6.8204 2.00000 194 -6.7196 2.00000 195 -6.7178 2.00000 196 -6.6919 2.00000 197 -6.6666 2.00000 198 -6.5314 2.00000 199 -6.4481 2.00000 200 -6.4136 2.00000 201 -6.3581 2.00000 202 -6.3074 2.00000 203 -6.2774 2.00000 204 -6.2216 2.00000 205 -6.1893 2.00000 206 -6.1479 2.00000 207 -6.1113 2.00000 208 -6.0794 2.00000 209 -6.0503 2.00000 210 -6.0477 2.00000 211 -6.0272 2.00000 212 -6.0247 2.00000 213 -6.0149 2.00000 214 -5.9996 2.00000 215 -5.9901 2.00000 216 -5.9899 2.00000 217 -5.9752 2.00000 218 -5.9511 2.00000 219 -5.9156 2.00000 220 -5.9126 2.00000 221 -5.8677 2.00000 222 -5.8648 2.00000 223 -5.8498 2.00000 224 -5.8035 2.00000 225 -5.7922 2.00000 226 -5.7802 2.00000 227 -5.7582 2.00000 228 -5.7445 2.00000 229 -5.7039 2.00000 230 -5.6896 2.00000 231 -5.6808 2.00000 232 -5.6297 2.00000 233 -5.6147 2.00000 234 -5.5067 2.00000 235 -5.4947 2.00000 236 -5.4614 2.00000 237 -5.4053 2.00000 238 -5.3439 2.00000 239 -5.2858 2.00000 240 -5.2771 2.00000 241 -5.2041 2.00000 242 -5.1997 2.00000 243 -5.1734 2.00000 244 -5.1618 2.00000 245 -5.1546 2.00000 246 -5.1203 2.00000 247 -5.1196 2.00000 248 -5.1011 2.00000 249 -5.0837 2.00000 250 -5.0528 2.00000 251 -5.0524 2.00000 252 -5.0187 2.00000 253 -5.0180 2.00000 254 -4.9644 2.00000 255 -4.9264 2.00000 256 -4.9202 2.00000 257 -4.8820 2.00000 258 -4.8791 2.00000 259 -4.8253 2.00000 260 -4.7980 2.00000 261 -4.7749 2.00000 262 -4.7509 2.00000 263 -4.7328 2.00000 264 -4.7079 2.00000 265 -4.6899 2.00000 266 -4.5753 2.00000 267 -4.4623 2.00000 268 -4.3231 2.00000 269 -3.8705 2.00000 270 -3.7062 2.00000 271 -3.6497 2.00000 272 -3.5109 2.00000 273 -3.1648 2.00000 274 -3.1071 2.00000 275 -3.1036 2.00000 276 -3.0823 2.00000 277 -3.0113 2.00000 278 -2.9384 2.00000 279 -2.9368 2.00000 280 -2.9141 2.00000 281 -0.0657 0.00000 282 -0.0355 0.00000 283 0.5485 0.00000 284 0.7242 0.00000 285 0.7546 0.00000 286 0.9056 0.00000 287 0.9294 0.00000 288 1.2241 0.00000 289 1.6173 0.00000 290 1.7095 0.00000 291 1.7297 0.00000 292 1.7750 0.00000 293 1.8707 0.00000 294 1.8994 0.00000 295 1.9859 0.00000 296 2.0834 0.00000 297 2.1243 0.00000 298 2.1499 0.00000 299 2.2304 0.00000 300 2.3555 0.00000 301 2.3759 0.00000 302 2.4269 0.00000 303 2.5162 0.00000 304 2.5631 0.00000 305 2.5908 0.00000 306 2.6389 0.00000 307 2.6929 0.00000 308 2.6996 0.00000 309 2.7775 0.00000 310 2.8002 0.00000 311 2.8361 0.00000 312 2.8963 0.00000 313 2.9210 0.00000 314 2.9996 0.00000 315 3.0352 0.00000 316 3.0891 0.00000 317 3.1696 0.00000 318 3.1770 0.00000 319 3.2199 0.00000 320 3.2332 0.00000 321 3.2381 0.00000 322 3.2608 0.00000 323 3.2825 0.00000 324 3.3654 0.00000 325 3.4005 0.00000 326 3.4283 0.00000 327 3.4603 0.00000 328 3.4797 0.00000 329 3.5331 0.00000 330 3.5908 0.00000 331 3.6061 0.00000 332 3.6495 0.00000 333 3.6683 0.00000 334 3.7304 0.00000 335 3.7549 0.00000 336 3.7600 0.00000 337 3.7782 0.00000 338 3.8063 0.00000 339 3.8069 0.00000 340 3.8184 0.00000 341 3.8728 0.00000 342 3.9081 0.00000 343 3.9105 0.00000 344 3.9356 0.00000 345 3.9727 0.00000 346 4.0519 0.00000 347 4.0571 0.00000 348 4.0864 0.00000 349 4.1133 0.00000 350 4.1200 0.00000 351 4.1662 0.00000 352 4.1728 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.093 -0.000 0.001 -0.001 -0.000 0.001 -0.001 -1.093 -1.337 -0.000 0.003 -0.002 -0.000 0.003 -0.001 -0.000 -0.000 -18.260 0.000 0.000 -17.960 0.000 0.000 0.001 0.003 0.000 -18.265 0.007 0.000 -17.966 0.007 -0.001 -0.002 0.000 0.007 -18.257 0.000 0.007 -17.958 -0.000 -0.000 -17.960 0.000 0.000 -17.659 0.000 0.000 0.001 0.003 0.000 -17.966 0.007 0.000 -17.664 0.007 -0.001 -0.001 0.000 0.007 -17.958 0.000 0.007 -17.656 0.000 0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 0.000 0.000 0.002 -0.000 -0.000 0.002 -0.000 -0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.006 0.001 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.048 -0.021 0.000 -0.048 0.021 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.196 0.000 -0.224 0.089 0.000 0.190 -0.075 0.000 0.000 -0.009 0.008 0.001 0.000 0.000 3.153 0.000 0.000 -1.140 0.000 0.000 0.056 -0.040 0.000 0.000 0.000 0.048 -0.224 0.000 2.594 0.368 0.000 -0.650 -0.296 0.000 0.000 -0.037 0.005 0.008 -0.021 0.089 0.000 0.368 3.167 0.000 -0.296 -1.135 0.000 0.000 -0.015 -0.026 -0.026 0.000 0.000 -1.140 0.000 0.000 1.139 0.000 0.000 -0.049 0.033 0.000 0.000 0.000 -0.048 0.190 0.000 -0.650 -0.296 0.000 0.713 0.226 0.000 0.000 0.029 -0.003 -0.007 0.021 -0.075 0.000 -0.296 -1.135 0.000 0.226 1.114 0.000 0.000 0.013 0.020 0.025 0.000 0.000 0.056 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.040 0.000 0.000 0.033 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.009 0.000 -0.037 -0.015 0.000 0.029 0.013 0.000 0.000 0.005 -0.001 -0.001 -0.004 0.008 0.000 0.005 -0.026 0.000 -0.003 0.020 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.008 -0.026 0.000 -0.007 0.025 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130473 Edisp (eV): -9.52981 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127400.95666126724.42488************ -0.00000 0.00000 712.24308 Hartree136408.80496136415.81955************ 0.00000 -0.00000 441.57538 E(xc) -2505.63246 -2509.46176 -2506.62672 0.00000 0.00000 2.14452 Local ************************254696.42392 -0.00000 0.00000 -1103.95597 n-local -683.17928 -691.93872 -680.68022 -0.00000 -0.00000 -2.80527 augment 154.48346 170.06398 155.97459 0.00000 -0.00000 -2.64025 Kinetic 10156.18470 10374.61519 10178.51756 0.00000 0.00000 -46.97444 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.71319 -11.19455 -8.35970 -0.00000 -0.00000 0.41134 ------------------------------------------------------------------------------------- Total -5.40070 -5.66729 -3.42626 0.00000 0.00000 -0.00161 in kB -2.24512 -2.35594 -1.42433 0.00000 0.00000 -0.00067 external pressure = -2.01 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.603E+02 -.212E-11 0.134E+04 0.597E+02 0.622E-13 -.133E+04 0.581E+00 0.000E+00 -.137E+01 -.640E-03 0.221E-11 -.206E-02 -.514E+02 -.184E-12 0.874E+03 0.509E+02 0.177E-12 -.871E+03 0.546E+00 0.000E+00 -.318E+01 0.400E-03 0.997E-12 0.328E-02 0.865E+02 -.658E+02 0.666E+03 -.867E+02 0.653E+02 -.664E+03 0.110E+00 0.430E+00 -.239E+01 0.528E-03 0.659E-02 0.291E-02 0.865E+02 0.658E+02 0.666E+03 -.867E+02 -.653E+02 -.664E+03 0.110E+00 -.430E+00 -.239E+01 0.528E-03 -.659E-02 0.291E-02 -.824E+02 0.163E-12 0.774E+03 0.821E+02 -.286E-12 -.774E+03 0.328E+00 0.000E+00 -.609E+00 -.198E-02 -.224E-11 0.216E-02 -.606E+02 0.327E-11 0.135E+04 0.593E+02 -.968E-13 -.134E+04 0.130E+01 0.000E+00 -.254E+01 -.871E-03 -.214E-11 0.267E-02 -.616E+01 -.440E+02 0.135E+04 0.730E+01 0.445E+02 -.135E+04 -.105E+01 -.447E+00 -.307E+01 -.856E-03 -.467E-02 0.205E-02 -.616E+01 0.440E+02 0.135E+04 0.730E+01 -.445E+02 -.135E+04 -.105E+01 0.447E+00 -.307E+01 -.856E-03 0.467E-02 0.205E-02 -.452E+01 0.212E+02 0.230E+03 0.424E+01 -.205E+02 -.229E+03 0.284E+00 -.653E+00 -.108E+01 -.878E-04 0.156E-02 0.875E-03 -.452E+01 -.212E+02 0.230E+03 0.424E+01 0.205E+02 -.229E+03 0.284E+00 0.653E+00 -.108E+01 -.878E-04 -.156E-02 0.875E-03 -.141E+02 0.611E+01 -.130E+03 0.140E+02 -.550E+01 0.132E+03 0.716E-01 -.605E+00 -.191E+01 -.875E-04 0.618E-03 0.813E-03 -.141E+02 -.611E+01 -.130E+03 0.140E+02 0.550E+01 0.132E+03 0.716E-01 0.605E+00 -.191E+01 -.875E-04 -.618E-03 0.813E-03 0.113E+02 -.222E-12 -.151E+03 -.116E+02 -.271E-12 0.153E+03 0.309E+00 0.000E+00 -.152E+01 -.127E-03 -.126E-13 0.220E-03 0.548E+01 0.111E-11 -.135E+03 -.510E+01 -.859E-12 0.137E+03 -.382E+00 0.000E+00 -.118E+01 -.652E-04 -.411E-13 0.105E-02 -.725E+00 0.200E+02 -.151E+03 0.456E+00 -.198E+02 0.153E+03 0.254E+00 -.153E+00 -.188E+01 -.237E-04 0.842E-03 0.102E-02 -.725E+00 -.200E+02 -.151E+03 0.456E+00 0.198E+02 0.153E+03 0.254E+00 0.153E+00 -.188E+01 -.237E-04 -.842E-03 0.102E-02 0.604E+01 0.267E+02 0.789E+02 -.624E+01 -.288E+02 -.748E+02 0.236E+00 0.205E+01 -.415E+01 -.922E-03 0.298E-02 -.622E-03 0.604E+01 -.267E+02 0.789E+02 -.624E+01 0.288E+02 -.748E+02 0.236E+00 -.205E+01 -.415E+01 -.922E-03 -.298E-02 -.622E-03 -.301E+01 0.130E+02 0.109E+03 0.433E+01 -.136E+02 -.109E+03 -.129E+01 0.671E+00 -.564E+00 -.537E-04 0.110E-02 0.262E-02 -.301E+01 -.130E+02 0.109E+03 0.433E+01 0.136E+02 -.109E+03 -.129E+01 -.671E+00 -.564E+00 -.537E-04 -.110E-02 0.262E-02 0.224E+02 0.434E+02 -.858E+03 -.208E+02 -.439E+02 0.865E+03 -.162E+01 0.489E+00 -.691E+01 -.737E-03 0.103E-02 -.139E-02 0.224E+02 -.434E+02 -.858E+03 -.208E+02 0.439E+02 0.865E+03 -.162E+01 -.489E+00 -.691E+01 -.737E-03 -.103E-02 -.139E-02 -.860E+01 0.159E+02 -.845E+03 0.939E+01 -.146E+02 0.853E+03 -.790E+00 -.131E+01 -.781E+01 0.533E-03 -.293E-03 0.342E-03 -.860E+01 -.159E+02 -.845E+03 0.939E+01 0.146E+02 0.853E+03 -.790E+00 0.131E+01 -.781E+01 0.533E-03 0.293E-03 0.342E-03 0.112E+02 0.509E-11 0.866E+03 -.111E+02 0.112E-12 -.866E+03 -.157E+00 0.000E+00 0.126E+00 0.330E-03 0.181E-11 0.257E-02 -.628E+02 0.234E-11 0.288E+03 0.628E+02 0.188E-12 -.287E+03 -.112E+00 0.000E+00 -.772E+00 0.354E-02 0.895E-12 0.240E-02 -.490E+02 -.547E+02 0.622E+03 0.494E+02 0.550E+02 -.621E+03 -.339E+00 -.228E+00 -.693E+00 -.113E-02 0.154E-02 0.145E-02 -.490E+02 0.547E+02 0.622E+03 0.494E+02 -.550E+02 -.621E+03 -.339E+00 0.228E+00 -.693E+00 -.113E-02 -.154E-02 0.145E-02 0.129E+02 -.174E-11 0.100E+04 -.124E+02 -.131E-12 -.100E+04 -.619E+00 0.000E+00 0.574E+00 0.277E-03 -.183E-11 0.345E-02 0.282E+02 -.112E-11 0.110E+04 -.287E+02 -.737E-13 -.110E+04 0.564E+00 0.000E+00 0.629E+00 -.121E-02 -.168E-11 -.105E-03 0.487E+02 -.323E+02 0.110E+04 -.492E+02 0.327E+02 -.110E+04 0.529E+00 -.410E+00 0.103E+01 0.319E-03 -.692E-03 -.556E-03 0.487E+02 0.323E+02 0.110E+04 -.492E+02 -.327E+02 -.110E+04 0.529E+00 0.410E+00 0.103E+01 0.319E-03 0.692E-03 -.556E-03 -.147E+03 -.133E+03 -.143E+03 0.173E+03 0.161E+03 0.161E+03 -.265E+02 -.279E+02 -.184E+02 0.129E-02 0.191E-02 0.312E-02 -.147E+03 0.133E+03 -.143E+03 0.173E+03 -.161E+03 0.161E+03 -.265E+02 0.279E+02 -.184E+02 0.129E-02 -.191E-02 0.312E-02 -.129E+03 0.245E+03 -.302E+02 0.156E+03 -.280E+03 0.360E+02 -.273E+02 0.357E+02 -.585E+01 -.328E-02 0.518E-02 0.160E-02 -.129E+03 -.245E+03 -.302E+02 0.156E+03 0.280E+03 0.360E+02 -.273E+02 -.357E+02 -.585E+01 -.328E-02 -.518E-02 0.160E-02 0.234E+03 0.659E+02 -.131E+03 -.276E+03 -.728E+02 0.147E+03 0.424E+02 0.691E+01 -.161E+02 0.502E-02 0.254E-02 0.721E-03 0.234E+03 -.659E+02 -.131E+03 -.276E+03 0.728E+02 0.147E+03 0.424E+02 -.691E+01 -.161E+02 0.502E-02 -.254E-02 0.721E-03 -.879E+02 -.200E+03 -.844E+02 0.102E+03 0.238E+03 0.959E+02 -.139E+02 -.381E+02 -.116E+02 0.186E-03 0.401E-03 0.145E-02 -.879E+02 0.200E+03 -.844E+02 0.102E+03 -.238E+03 0.959E+02 -.139E+02 0.381E+02 -.116E+02 0.186E-03 -.401E-03 0.145E-02 -.532E+02 0.216E+03 -.562E+02 0.599E+02 -.256E+03 0.672E+02 -.663E+01 0.403E+02 -.111E+02 -.157E-02 -.857E-03 0.395E-02 -.532E+02 -.216E+03 -.562E+02 0.599E+02 0.256E+03 0.672E+02 -.663E+01 -.403E+02 -.111E+02 -.157E-02 0.857E-03 0.395E-02 0.199E+03 -.401E+02 0.110E+02 -.236E+03 0.528E+02 -.392E+01 0.372E+02 -.127E+02 -.713E+01 0.139E-02 0.236E-02 0.182E-02 0.199E+03 0.401E+02 0.110E+02 -.236E+03 -.528E+02 -.392E+01 0.372E+02 0.127E+02 -.713E+01 0.139E-02 -.236E-02 0.182E-02 0.169E+02 -.183E+02 0.611E+03 -.223E+02 0.287E+02 -.643E+03 0.531E+01 -.103E+02 0.329E+02 -.550E-03 0.118E-02 -.169E-02 0.169E+02 0.183E+02 0.611E+03 -.223E+02 -.287E+02 -.643E+03 0.531E+01 0.103E+02 0.329E+02 -.550E-03 -.118E-02 -.169E-02 -.694E+02 0.170E+02 0.654E+03 0.774E+02 -.158E+02 -.695E+03 -.799E+01 -.121E+01 0.412E+02 -.498E-03 0.425E-02 0.603E-03 -.694E+02 -.170E+02 0.654E+03 0.774E+02 0.158E+02 -.695E+03 -.799E+01 0.121E+01 0.412E+02 -.498E-03 -.425E-02 0.603E-03 0.128E+03 -.173E-11 -.170E+03 -.913E+02 0.727E-13 0.185E+03 -.366E+02 0.000E+00 -.152E+02 -.200E-02 0.581E-13 0.525E-02 -.373E+02 0.428E+02 0.630E+03 0.599E+02 -.258E+02 -.636E+03 -.226E+02 -.170E+02 0.609E+01 0.122E-02 0.926E-03 -.809E-03 -.373E+02 -.428E+02 0.630E+03 0.599E+02 0.258E+02 -.636E+03 -.226E+02 0.170E+02 0.609E+01 0.122E-02 -.926E-03 -.809E-03 -.188E+03 -.113E+03 -.224E+03 0.211E+03 0.110E+03 0.260E+03 -.227E+02 0.232E+01 -.365E+02 0.627E-03 0.188E-02 0.178E-02 -.188E+03 0.113E+03 -.224E+03 0.211E+03 -.110E+03 0.260E+03 -.227E+02 -.232E+01 -.365E+02 0.627E-03 -.188E-02 0.178E-02 -.168E+02 0.157E+03 -.307E+03 -.124E+02 -.150E+03 0.332E+03 0.292E+02 -.710E+01 -.249E+02 0.631E-02 0.359E-02 0.523E-02 -.168E+02 -.157E+03 -.307E+03 -.124E+02 0.150E+03 0.332E+03 0.292E+02 0.710E+01 -.249E+02 0.631E-02 -.359E-02 0.523E-02 0.487E+02 0.675E+02 0.539E+03 -.589E+02 -.428E+02 -.555E+03 0.102E+02 -.248E+02 0.160E+02 0.376E-03 0.414E-02 0.298E-02 0.487E+02 -.675E+02 0.539E+03 -.589E+02 0.428E+02 -.555E+03 0.102E+02 0.248E+02 0.160E+02 0.376E-03 -.414E-02 0.298E-02 0.722E+02 -.250E+03 -.644E+03 -.822E+02 0.284E+03 0.633E+03 0.100E+02 -.344E+02 0.120E+02 -.202E-03 0.973E-03 0.178E-02 0.722E+02 0.250E+03 -.644E+03 -.822E+02 -.284E+03 0.633E+03 0.100E+02 0.344E+02 0.120E+02 -.202E-03 -.973E-03 0.178E-02 0.133E+03 0.287E+03 -.751E+03 -.149E+03 -.321E+03 0.745E+03 0.161E+02 0.336E+02 0.600E+01 0.381E-03 0.462E-03 0.929E-03 0.133E+03 -.287E+03 -.751E+03 -.149E+03 0.321E+03 0.745E+03 0.161E+02 -.336E+02 0.600E+01 0.381E-03 -.462E-03 0.929E-03 -.263E+03 0.220E+02 -.655E+03 0.299E+03 -.170E+02 0.642E+03 -.361E+02 -.496E+01 0.133E+02 -.323E-03 0.450E-03 0.188E-02 -.263E+03 -.220E+02 -.655E+03 0.299E+03 0.170E+02 0.642E+03 -.361E+02 0.496E+01 0.133E+02 -.323E-03 -.450E-03 0.188E-02 0.187E+03 -.196E+03 -.720E+03 -.208E+03 0.224E+03 0.711E+03 0.210E+02 -.278E+02 0.842E+01 0.849E-03 0.115E-02 0.319E-03 0.187E+03 0.196E+03 -.720E+03 -.208E+03 -.224E+03 0.711E+03 0.210E+02 0.278E+02 0.842E+01 0.849E-03 -.115E-02 0.319E-03 0.130E+03 0.221E+03 -.658E+03 -.147E+03 -.247E+03 0.647E+03 0.168E+02 0.265E+02 0.111E+02 -.117E-03 0.145E-02 0.261E-02 0.130E+03 -.221E+03 -.658E+03 -.147E+03 0.247E+03 0.647E+03 0.168E+02 -.265E+02 0.111E+02 -.117E-03 -.145E-02 0.261E-02 -.280E+03 0.570E+02 -.750E+03 0.320E+03 -.645E+02 0.746E+03 -.401E+02 0.748E+01 0.477E+01 0.172E-02 0.117E-02 0.120E-02 -.280E+03 -.570E+02 -.750E+03 0.320E+03 0.645E+02 0.746E+03 -.401E+02 -.748E+01 0.477E+01 0.172E-02 -.117E-02 0.120E-02 0.150E+01 0.487E+02 -.125E+04 0.293E+01 -.473E+02 0.131E+04 -.445E+01 -.136E+01 -.531E+02 0.421E-03 0.139E-02 -.356E-02 0.150E+01 -.487E+02 -.125E+04 0.293E+01 0.473E+02 0.131E+04 -.445E+01 0.136E+01 -.531E+02 0.421E-03 -.139E-02 -.356E-02 0.350E+02 0.199E+02 -.125E+04 -.427E+02 -.207E+02 0.130E+04 0.772E+01 0.781E+00 -.536E+02 -.567E-03 -.135E-02 -.174E-02 0.350E+02 -.199E+02 -.125E+04 -.427E+02 0.207E+02 0.130E+04 0.772E+01 -.781E+00 -.536E+02 -.567E-03 0.135E-02 -.174E-02 -.126E+03 -.107E-12 -.585E+03 0.949E+02 -.946E-11 0.567E+03 0.315E+02 0.000E+00 0.180E+02 -.476E-03 -.476E-12 -.377E-02 0.138E+03 -.341E-12 -.260E+03 -.103E+03 -.109E-11 0.268E+03 -.356E+02 0.000E+00 -.836E+01 -.986E-03 -.590E-12 -.510E-03 -.147E+03 0.152E-11 -.569E+03 0.117E+03 -.725E-12 0.558E+03 0.304E+02 0.000E+00 0.112E+02 -.535E-03 0.145E-12 0.188E-02 -.130E+01 -.645E+02 0.901E+03 -.688E+01 0.969E+02 -.907E+03 0.819E+01 -.324E+02 0.574E+01 -.126E-02 -.322E-02 0.109E-02 -.130E+01 0.645E+02 0.901E+03 -.688E+01 -.969E+02 -.907E+03 0.819E+01 0.324E+02 0.574E+01 -.126E-02 0.322E-02 0.109E-02 0.122E+03 -.129E+03 -.567E+03 -.121E+03 0.128E+03 0.529E+03 -.115E+01 0.116E+01 0.383E+02 -.198E-02 -.146E-02 -.934E-03 0.122E+03 0.129E+03 -.567E+03 -.121E+03 -.128E+03 0.529E+03 -.115E+01 -.116E+01 0.383E+02 -.198E-02 0.146E-02 -.934E-03 0.100E+03 0.165E+03 -.546E+03 -.108E+03 -.166E+03 0.511E+03 0.804E+01 0.114E+01 0.353E+02 0.672E-04 0.176E-02 0.301E-02 0.100E+03 -.165E+03 -.546E+03 -.108E+03 0.166E+03 0.511E+03 0.804E+01 -.114E+01 0.353E+02 0.672E-04 -.176E-02 0.301E-02 0.152E+02 0.609E+01 0.862E+03 0.565E+01 0.369E+01 -.838E+03 -.209E+02 -.975E+01 -.240E+02 -.364E-03 -.415E-02 0.293E-02 0.152E+02 -.609E+01 0.862E+03 0.565E+01 -.369E+01 -.838E+03 -.209E+02 0.975E+01 -.240E+02 -.364E-03 0.415E-02 0.293E-02 0.614E+02 -.142E-12 0.274E+03 -.385E+02 -.436E-12 -.242E+03 -.229E+02 0.000E+00 -.320E+02 -.121E-02 -.139E-11 0.414E-02 -.135E+03 -.998E-12 -.949E+03 0.141E+03 -.615E-12 0.909E+03 -.526E+01 0.000E+00 0.395E+02 -.172E-01 0.765E-12 -.312E-02 0.419E+02 0.144E-12 0.871E+02 -.439E+02 0.315E-13 -.954E+02 0.190E+01 0.000E+00 0.828E+01 -.107E-03 0.725E-13 0.462E-03 0.893E+02 0.617E-12 -.932E+02 -.964E+02 0.269E-13 0.978E+02 0.706E+01 0.000E+00 -.470E+01 -.512E-04 0.279E-13 0.697E-03 0.539E+02 0.922E+01 0.149E+03 -.598E+02 -.937E+01 -.153E+03 0.582E+01 0.117E+00 0.371E+01 0.133E-03 0.461E-03 0.224E-03 0.539E+02 -.922E+01 0.149E+03 -.598E+02 0.937E+01 -.153E+03 0.582E+01 -.117E+00 0.371E+01 0.133E-03 -.461E-03 0.224E-03 -.906E+00 0.526E+02 0.310E+02 0.705E+00 -.578E+02 -.258E+02 0.180E+00 0.520E+01 -.519E+01 0.101E-03 0.388E-03 0.304E-03 -.906E+00 -.526E+02 0.310E+02 0.705E+00 0.578E+02 -.258E+02 0.180E+00 -.520E+01 -.519E+01 0.101E-03 -.388E-03 0.304E-03 -.418E+02 -.665E+01 0.732E+02 0.445E+02 0.500E+01 -.808E+02 -.270E+01 0.170E+01 0.758E+01 -.143E-04 0.448E-03 0.432E-03 -.418E+02 0.665E+01 0.732E+02 0.445E+02 -.500E+01 -.808E+02 -.270E+01 -.170E+01 0.758E+01 -.143E-04 -.448E-03 0.432E-03 0.203E+02 -.445E+02 -.191E+02 -.274E+02 0.479E+02 0.186E+02 0.707E+01 -.338E+01 0.487E+00 0.718E-04 0.187E-03 0.171E-03 0.203E+02 0.445E+02 -.191E+02 -.274E+02 -.479E+02 0.186E+02 0.707E+01 0.338E+01 0.487E+00 0.718E-04 -.187E-03 0.171E-03 -.627E+02 0.264E+02 -.692E+02 0.705E+02 -.253E+02 0.712E+02 -.774E+01 -.111E+01 -.200E+01 0.509E-03 0.454E-03 0.618E-03 -.627E+02 -.264E+02 -.692E+02 0.705E+02 0.253E+02 0.712E+02 -.774E+01 0.111E+01 -.200E+01 0.509E-03 -.454E-03 0.618E-03 -.574E+01 0.509E+02 0.533E+02 0.521E+01 -.547E+02 -.607E+02 0.556E+00 0.375E+01 0.736E+01 0.238E-03 0.189E-03 0.235E-04 -.574E+01 -.509E+02 0.533E+02 0.521E+01 0.547E+02 -.607E+02 0.556E+00 -.375E+01 0.736E+01 0.238E-03 -.189E-03 0.235E-04 0.849E+01 0.886E+02 0.974E+02 -.854E+01 -.965E+02 -.987E+02 0.713E-01 0.787E+01 0.132E+01 -.371E-04 0.435E-03 0.386E-03 0.849E+01 -.886E+02 0.974E+02 -.854E+01 0.965E+02 -.987E+02 0.713E-01 -.787E+01 0.132E+01 -.371E-04 -.435E-03 0.386E-03 -.151E+02 0.262E+01 0.138E+02 0.186E+02 -.140E+01 -.783E+01 -.348E+01 -.123E+01 -.598E+01 -.143E-03 0.503E-03 0.220E-03 -.151E+02 -.262E+01 0.138E+02 0.186E+02 0.140E+01 -.783E+01 -.348E+01 0.123E+01 -.598E+01 -.143E-03 -.503E-03 0.220E-03 -.362E+02 -.448E-12 -.217E+03 0.371E+02 -.186E-11 0.226E+03 -.899E+00 0.000E+00 -.849E+01 -.184E-03 -.414E-13 0.229E-03 -.931E+02 0.332E-12 -.533E+02 0.101E+03 -.728E-12 0.497E+02 -.774E+01 0.000E+00 0.363E+01 -.626E-03 -.227E-13 0.646E-03 0.440E+02 0.690E-13 0.527E+02 -.468E+02 -.137E-12 -.603E+02 0.278E+01 0.000E+00 0.761E+01 -.715E-04 -.134E-12 -.153E-03 -.391E+02 -.594E-12 -.180E+03 0.400E+02 -.122E-12 0.187E+03 -.809E+00 0.000E+00 -.697E+01 -.338E-03 0.715E-13 0.566E-04 0.932E+02 -.563E-12 -.116E+03 -.999E+02 -.239E-12 0.121E+03 0.665E+01 0.000E+00 -.525E+01 -.132E-03 -.342E-13 0.216E-04 -.106E+03 -.425E-13 -.558E+02 0.114E+03 -.143E-12 0.523E+02 -.774E+01 0.000E+00 0.352E+01 0.981E-04 -.211E-13 -.354E-04 -.505E+02 0.220E+02 0.967E+02 0.556E+02 -.244E+02 -.929E+02 -.508E+01 0.234E+01 -.380E+01 -.624E-04 -.470E-03 0.322E-03 -.505E+02 -.220E+02 0.967E+02 0.556E+02 0.244E+02 -.929E+02 -.508E+01 -.234E+01 -.380E+01 -.624E-04 0.470E-03 0.322E-03 0.200E+02 0.491E+02 0.193E+03 -.221E+02 -.553E+02 -.197E+03 0.210E+01 0.611E+01 0.398E+01 0.906E-05 -.189E-03 0.396E-03 0.200E+02 -.491E+02 0.193E+03 -.221E+02 0.553E+02 -.197E+03 0.210E+01 -.611E+01 0.398E+01 0.906E-05 0.189E-03 0.396E-03 0.628E+02 -.194E+02 -.164E+03 -.695E+02 0.176E+02 0.168E+03 0.670E+01 0.188E+01 -.429E+01 0.126E-03 0.186E-03 -.108E-03 0.628E+02 0.194E+02 -.164E+03 -.695E+02 -.176E+02 0.168E+03 0.670E+01 -.188E+01 -.429E+01 0.126E-03 -.186E-03 -.108E-03 -.912E+01 -.468E+02 -.163E+03 0.148E+02 0.502E+02 0.167E+03 -.570E+01 -.344E+01 -.393E+01 0.652E-04 0.117E-03 -.172E-04 -.912E+01 0.468E+02 -.163E+03 0.148E+02 -.502E+02 0.167E+03 -.570E+01 0.344E+01 -.393E+01 0.652E-04 -.117E-03 -.172E-04 0.433E+02 0.151E+02 -.191E+03 -.477E+02 -.124E+02 0.198E+03 0.442E+01 -.267E+01 -.636E+01 0.219E-04 0.172E-03 0.230E-03 0.433E+02 -.151E+02 -.191E+03 -.477E+02 0.124E+02 0.198E+03 0.442E+01 0.267E+01 -.636E+01 0.219E-04 -.172E-03 0.230E-03 -.116E+02 0.499E+02 -.132E+03 0.172E+02 -.531E+02 0.134E+03 -.559E+01 0.317E+01 -.208E+01 0.209E-04 0.135E-03 0.507E-03 -.116E+02 -.499E+02 -.132E+03 0.172E+02 0.531E+02 0.134E+03 -.559E+01 -.317E+01 -.208E+01 0.209E-04 -.135E-03 0.507E-03 0.177E+02 0.696E+02 0.167E+03 -.190E+02 -.772E+02 -.169E+03 0.127E+01 0.757E+01 0.169E+01 0.220E-04 -.509E-03 0.421E-03 0.177E+02 -.696E+02 0.167E+03 -.190E+02 0.772E+02 -.169E+03 0.127E+01 -.757E+01 0.169E+01 0.220E-04 0.509E-03 0.421E-03 0.457E+02 -.368E+02 0.198E+03 -.501E+02 0.417E+02 -.202E+03 0.439E+01 -.489E+01 0.437E+01 0.720E-04 -.649E-03 0.255E-03 0.457E+02 0.368E+02 0.198E+03 -.501E+02 -.417E+02 -.202E+03 0.439E+01 0.489E+01 0.437E+01 0.720E-04 0.649E-03 0.255E-03 -.170E+02 -.349E-12 0.146E+03 0.197E+02 -.530E-13 -.153E+03 -.277E+01 0.000E+00 0.678E+01 0.475E-04 -.262E-12 0.500E-03 0.656E+02 -.191E-12 -.205E+03 -.733E+02 -.919E-13 0.209E+03 0.764E+01 0.000E+00 -.374E+01 0.395E-03 0.138E-12 -.727E-03 0.848E+02 0.110E-12 0.519E+02 -.931E+02 -.663E-13 -.524E+02 0.822E+01 0.000E+00 0.556E+00 0.490E-03 -.204E-12 0.380E-03 -.796E+02 -.149E-12 -.211E+03 0.858E+02 -.997E-13 0.217E+03 -.622E+01 0.000E+00 -.581E+01 0.646E-04 0.792E-13 0.154E-03 ----------------------------------------------------------------------------------------------- 0.669E+02 -.164E-10 0.129E+03 -.995E-12 0.144E-12 0.389E-11 -.670E+02 0.000E+00 -.129E+03 -.769E-02 0.307E-11 0.110E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.95551 8.02780 1.53007 0.001920 0.000000 -0.003959 4.46137 8.02780 4.07103 0.001039 0.000000 -0.003842 5.58587 13.20423 4.57263 -0.004243 -0.001306 0.003108 5.58587 2.85137 4.57263 -0.004243 0.001306 0.003108 0.01959 0.00000 4.20239 -0.000588 0.000000 -0.003032 3.40846 0.00000 1.34761 -0.002334 0.000000 -0.000981 2.87313 4.94909 2.17935 0.002665 0.003294 -0.002535 2.87313 11.10651 2.17935 0.002665 -0.003294 -0.002535 8.87558 12.17418 3.26148 -0.003551 -0.013058 -0.008298 8.87558 3.88142 3.26148 -0.003551 0.013058 -0.008298 1.40148 12.19820 7.98251 -0.006063 -0.000223 -0.004652 1.40148 3.85740 7.98251 -0.006063 0.000223 -0.004652 8.39263 0.00000 8.22879 -0.004310 0.000000 0.001875 3.45840 8.02780 7.96713 -0.001392 0.000000 -0.001213 6.17379 11.78803 8.21057 -0.002363 -0.001976 -0.000590 6.17379 4.26757 8.21057 -0.002363 0.001976 -0.000590 8.53483 13.35064 6.15844 0.019139 -0.011997 0.004281 8.53483 2.70496 6.15844 0.019139 0.011997 0.004281 3.78939 10.75156 5.93803 0.017349 -0.011298 -0.024320 3.78939 5.30404 5.93803 0.017349 0.011298 -0.024320 8.52245 13.28487 9.90437 0.002250 0.003338 0.001840 8.52245 2.77073 9.90437 0.002250 -0.003338 0.001840 3.57193 10.75999 9.81403 0.035436 -0.028404 -0.032251 3.57193 5.29561 9.81403 0.035436 0.028404 -0.032251 1.38108 8.02780 2.77043 0.001933 0.000000 0.003155 7.56088 8.02780 4.89486 0.001503 0.000000 0.007637 2.76129 14.11773 3.69289 -0.000963 0.000932 0.001464 2.76129 1.93787 3.69289 -0.000963 -0.000932 0.001464 6.44710 0.00000 2.00868 -0.004181 0.000000 0.005950 0.40301 0.00000 1.02012 0.001868 0.000000 0.002693 5.69173 5.71537 1.17103 -0.002742 -0.004889 0.004877 5.69173 10.34023 1.17103 -0.002742 0.004889 0.004877 4.76993 11.63954 6.59861 0.005224 0.008724 0.007106 4.76993 4.41606 6.59861 0.005224 -0.008724 0.007106 9.50403 12.28335 6.44664 0.014320 -0.008905 0.002879 9.50403 3.77225 6.44664 0.014320 0.008905 0.002879 7.19685 13.04365 6.66510 -0.016713 0.003907 -0.003078 7.19685 3.01195 6.66510 -0.016713 -0.003907 -0.003078 9.03038 14.68060 6.61136 -0.003091 0.007841 -0.009127 9.03038 1.37500 6.61136 -0.003091 -0.007841 -0.009127 3.94282 9.35150 6.38914 -0.004405 -0.001868 0.004101 3.94282 6.70410 6.38914 -0.004405 0.001868 0.004101 2.38945 11.24329 6.19231 -0.011430 0.009918 0.007058 2.38945 4.81231 6.19231 -0.011430 -0.009918 0.007058 8.42251 13.47509 4.63080 -0.005078 0.014165 0.011645 8.42251 2.58051 4.63080 -0.005078 -0.014165 0.011645 4.03897 10.78478 4.45886 -0.004374 0.003039 0.004526 4.03897 5.27082 4.45886 -0.004374 -0.003039 0.004526 1.47227 8.02780 7.13161 -0.002919 0.000000 -0.001145 7.81526 10.47993 3.18227 0.005312 0.010013 0.003147 7.81526 5.57567 3.18227 0.005312 -0.010013 0.003147 2.09106 14.03640 7.11029 0.003971 -0.007376 0.000634 2.09106 2.01920 7.11029 0.003971 0.007376 0.000634 7.33544 10.12261 7.51463 -0.017274 0.002064 0.001913 7.33544 5.93299 7.51463 -0.017274 -0.002064 0.001913 0.80842 10.99592 4.00979 0.000256 0.005313 0.005887 0.80842 5.05968 4.00979 0.000256 -0.005313 0.005887 2.98389 11.99328 9.15800 -0.001889 0.009759 -0.000638 2.98389 4.06232 9.15800 -0.001889 -0.009759 -0.000638 7.74895 12.06885 9.43876 0.010389 0.011789 -0.001722 7.74895 3.98675 9.43876 0.010389 -0.011789 -0.001722 0.24572 13.24515 9.21294 -0.009556 0.001519 -0.003955 0.24572 2.81045 9.21294 -0.009556 -0.001519 -0.003955 7.77288 14.50805 9.37784 0.004007 -0.011921 -0.007345 7.77288 1.54755 9.37784 0.004007 0.011921 -0.007345 2.85749 9.56782 9.14500 -0.003449 0.008701 0.000361 2.85749 6.48778 9.14500 -0.003449 -0.008701 0.000361 5.00956 10.70424 9.42543 -0.024219 0.000340 0.009502 5.00956 5.35136 9.42543 -0.024219 -0.000340 0.009502 8.64127 13.33229 11.33847 0.000517 -0.000099 0.016051 8.64127 2.72331 11.33847 0.000517 0.000099 0.016051 3.36426 10.73899 11.23465 -0.004030 0.000757 0.027798 3.36426 5.31661 11.23465 -0.004030 -0.000757 0.027798 5.35951 8.02780 8.67053 0.001004 0.000000 -0.005107 6.51162 0.00000 7.33168 0.002999 0.000000 0.004121 0.74176 0.00000 8.82313 -0.006131 0.000000 -0.010173 0.58299 2.95785 2.00568 0.003084 -0.000801 -0.000732 0.58299 13.09775 2.00568 0.003084 0.000801 -0.000732 5.28502 13.61656 8.71138 0.008863 0.009476 0.005779 5.28502 2.43904 8.71138 0.008863 -0.009476 0.005779 0.43210 10.39587 8.63788 0.004250 -0.000182 -0.003858 0.43210 5.65973 8.63788 0.004250 0.000182 -0.003858 7.27929 3.11923 2.07556 0.008848 0.011663 0.017019 7.27929 12.93637 2.07556 0.008848 -0.011663 0.017019 5.32864 0.00000 4.82498 -0.008862 0.000000 0.003264 0.89239 0.00000 11.40667 0.018928 0.000000 -0.016083 1.23239 8.02780 6.19293 -0.001893 0.000000 -0.000756 0.64835 8.02780 7.64698 -0.002616 0.000000 0.006190 6.96141 10.44593 2.64389 0.000167 -0.007114 -0.006180 6.96141 5.60967 2.64389 0.000167 0.007114 -0.006180 7.77446 9.76420 3.87841 0.003716 0.002197 -0.007258 7.77446 6.29140 3.87841 0.003716 -0.002197 -0.007258 2.38792 13.84311 6.19888 -0.000347 0.000583 0.002065 2.38792 2.21249 6.19888 -0.000347 -0.000583 0.002065 1.20070 14.45740 7.01330 -0.003264 0.003804 -0.000810 1.20070 1.59820 7.01330 -0.003264 -0.003804 -0.000810 8.28835 10.24673 7.73271 0.023692 0.001170 0.003775 8.28835 5.80887 7.73271 0.023692 -0.001170 0.003775 7.29278 9.68658 6.64348 0.005760 -0.000530 -0.007429 7.29278 6.36902 6.64348 0.005760 0.000530 -0.007429 0.80562 10.02290 3.85664 -0.000823 -0.003400 -0.002209 0.80562 6.03270 3.85664 -0.000823 0.003400 -0.002209 1.32021 11.15167 4.87077 0.000341 0.002043 -0.001052 1.32021 4.90393 4.87077 0.000341 -0.002043 -0.001052 5.48291 8.02780 9.63381 -0.001701 0.000000 0.002205 6.24268 8.02780 8.27240 0.005163 0.000000 -0.012274 6.15992 0.00000 6.41667 -0.002093 0.000000 -0.006787 0.87410 0.00000 9.82333 -0.001665 0.000000 0.012209 5.73771 0.00000 7.91884 -0.000840 0.000000 0.005899 1.62482 0.00000 8.42647 0.007533 0.000000 -0.004991 1.34182 2.59929 2.57494 -0.001662 -0.000272 -0.001726 1.34182 13.45631 2.57494 -0.001662 0.000272 -0.001726 0.31127 2.14626 1.49367 -0.003458 -0.001271 -0.002371 0.31127 13.90934 1.49367 -0.003458 0.001271 -0.002371 4.49744 13.40137 9.25616 0.000531 -0.004136 -0.001220 4.49744 2.65423 9.25616 0.000531 0.004136 -0.001220 5.99948 14.05458 9.24495 -0.010974 -0.007824 -0.006603 5.99948 2.00102 9.24495 -0.010974 0.007824 -0.006603 9.52229 10.70841 9.41527 0.001210 0.003152 0.006408 9.52229 5.34719 9.41527 0.001210 -0.003152 0.006408 1.27330 9.92873 8.97069 0.001075 -0.002221 0.000244 1.27330 6.12687 8.97069 0.001075 0.002221 0.000244 7.10436 2.17259 1.84749 -0.004411 -0.013147 -0.003930 7.10436 13.88301 1.84749 -0.004411 0.013147 -0.003930 6.72064 3.71413 1.51917 -0.007727 0.004693 -0.007544 6.72064 12.34147 1.51917 -0.007727 -0.004693 -0.007544 5.68217 0.00000 3.89011 -0.003390 0.000000 -0.002593 0.03299 0.00000 11.85906 -0.039067 0.000000 0.010817 4.35478 0.00000 4.73736 0.004519 0.000000 0.000214 1.58395 0.00000 12.08424 -0.012967 0.000000 0.002640 ----------------------------------------------------------------------------------- total drift: -0.046502 -0.000000 -0.002520 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4832558760 eV energy without entropy= -680.4832558760 energy(sigma->0) = -680.48325588 d Force = 0.2381972E-03[-0.193E-04, 0.496E-03] d Energy = 0.2359107E-03 0.229E-05 d Force =-0.1574479E+01[-0.157E+01,-0.158E+01] d Ewald =-0.1574481E+01 0.229E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1730041E-03 (-0.5854758E-02) number of electron 559.9999997 magnetization augmentation part 34.9635525 magnetization free energy = -0.670953268192E+03 energy without entropy= -0.670953268192E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1179344E-03 (-0.1309925E-03) number of electron 559.9999997 magnetization augmentation part 34.9636365 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1116 1.1116 free energy = -0.670953386127E+03 energy without entropy= -0.670953386127E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.6149217E-05 (-0.3177946E-05) number of electron 559.9999997 magnetization augmentation part 34.9636365 magnetization free energy = -0.670953379978E+03 energy without entropy= -0.670953379978E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0898 2 -39.8044 3 -39.5855 4 -39.5855 5 -39.9278 6 -40.5852 7 -40.4876 8 -40.4876 9 -44.2072 10 -44.2072 11 -42.4154 12 -42.4154 13 -42.3463 14 -42.3762 15 -42.3168 16 -42.3168 17 -99.0833 18 -99.0833 19 -98.7296 20 -98.7296 21 -97.1086 22 -97.1086 23 -97.2330 24 -97.2330 25 -98.1497 26 -98.3635 27 -98.1893 28 -98.1893 29 -98.1006 30 -97.5051 31 -98.1202 32 -98.1202 33 -78.2757 34 -78.2757 35 -78.5323 36 -78.5323 37 -78.5260 38 -78.5260 39 -78.6972 40 -78.6972 41 -78.2771 42 -78.2771 43 -78.4122 44 -78.4122 45 -78.9816 46 -78.9816 47 -78.2521 48 -78.2521 49 -79.3970 50 -80.2925 51 -80.2925 52 -78.9282 53 -78.9282 54 -79.0034 55 -79.0034 56 -79.9865 57 -79.9865 58 -77.0457 59 -77.0457 60 -76.8851 61 -76.8851 62 -76.8375 63 -76.8375 64 -76.9944 65 -76.9944 66 -77.2215 67 -77.2215 68 -76.9467 69 -76.9467 70 -76.1859 71 -76.1859 72 -76.2995 73 -76.2995 74 -78.5398 75 -78.6519 76 -77.9830 77 -80.2120 78 -80.2120 79 -78.1374 80 -78.1374 81 -78.5511 82 -78.5511 83 -80.3662 84 -80.3662 85 -79.5850 86 -77.9163 87 -43.4519 88 -43.2303 89 -43.3094 90 -43.3094 91 -43.5185 92 -43.5185 93 -42.7873 94 -42.7873 95 -42.4345 96 -42.4345 97 -42.3891 98 -42.3891 99 -42.8923 100 -42.8923 101 -43.6361 102 -43.6361 103 -42.6462 104 -42.6462 105 -42.3572 106 -42.4947 107 -42.3649 108 -40.8509 109 -42.5935 110 -42.2803 111 -43.2239 112 -43.2239 113 -43.4020 114 -43.4020 115 -41.7114 116 -41.7114 117 -41.4491 118 -41.4491 119 -42.1782 120 -42.1782 121 -41.3578 122 -41.3578 123 -43.6916 124 -43.6916 125 -43.7849 126 -43.7849 127 -42.9158 128 -41.7118 129 -43.4581 130 -41.9958 E-fermi : -2.6591 XC(G=0): -3.8748 alpha+bet : -3.0568 Fermi energy: -2.6590535916 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7903 2.00000 2 -33.3001 2.00000 3 -33.2099 2.00000 4 -33.2099 2.00000 5 -32.6434 2.00000 6 -32.5312 2.00000 7 -32.3281 2.00000 8 -32.3276 2.00000 9 -27.5173 2.00000 10 -27.5102 2.00000 11 -27.1003 2.00000 12 -27.0921 2.00000 13 -25.5910 2.00000 14 -25.5846 2.00000 15 -25.4542 2.00000 16 -25.4486 2.00000 17 -24.9970 2.00000 18 -24.9951 2.00000 19 -24.7869 2.00000 20 -24.7839 2.00000 21 -24.7571 2.00000 22 -24.7552 2.00000 23 -24.5044 2.00000 24 -24.5027 2.00000 25 -24.2585 2.00000 26 -24.1143 2.00000 27 -23.7511 2.00000 28 -23.7208 2.00000 29 -23.6825 2.00000 30 -23.6667 2.00000 31 -23.4092 2.00000 32 -23.3591 2.00000 33 -23.3463 2.00000 34 -23.3146 2.00000 35 -23.3124 2.00000 36 -23.2660 2.00000 37 -23.2062 2.00000 38 -23.1905 2.00000 39 -23.1091 2.00000 40 -23.1018 2.00000 41 -23.0226 2.00000 42 -22.9628 2.00000 43 -22.9035 2.00000 44 -22.8859 2.00000 45 -22.8406 2.00000 46 -22.7613 2.00000 47 -22.7575 2.00000 48 -22.7412 2.00000 49 -22.7360 2.00000 50 -22.3921 2.00000 51 -21.5167 2.00000 52 -21.5058 2.00000 53 -21.4302 2.00000 54 -21.4257 2.00000 55 -21.3847 2.00000 56 -21.3636 2.00000 57 -21.3328 2.00000 58 -21.3175 2.00000 59 -21.2726 2.00000 60 -21.2617 2.00000 61 -21.2409 2.00000 62 -21.2268 2.00000 63 -17.9926 2.00000 64 -17.8910 2.00000 65 -17.8226 2.00000 66 -17.7717 2.00000 67 -17.7562 2.00000 68 -17.6708 2.00000 69 -17.6420 2.00000 70 -17.3087 2.00000 71 -17.2301 2.00000 72 -17.1725 2.00000 73 -17.1371 2.00000 74 -16.8269 2.00000 75 -16.7802 2.00000 76 -16.7534 2.00000 77 -16.7277 2.00000 78 -16.7120 2.00000 79 -16.7038 2.00000 80 -16.6398 2.00000 81 -16.6383 2.00000 82 -16.5402 2.00000 83 -16.1697 2.00000 84 -16.1590 2.00000 85 -16.0713 2.00000 86 -16.0644 2.00000 87 -16.0318 2.00000 88 -16.0132 2.00000 89 -15.8899 2.00000 90 -15.8726 2.00000 91 -15.8510 2.00000 92 -15.8426 2.00000 93 -15.8321 2.00000 94 -15.8268 2.00000 95 -13.4807 2.00000 96 -13.3243 2.00000 97 -13.1983 2.00000 98 -13.1175 2.00000 99 -12.9975 2.00000 100 -12.8206 2.00000 101 -12.6461 2.00000 102 -12.5500 2.00000 103 -12.4095 2.00000 104 -12.3604 2.00000 105 -12.2360 2.00000 106 -12.2212 2.00000 107 -12.1922 2.00000 108 -12.0482 2.00000 109 -11.8426 2.00000 110 -11.8403 2.00000 111 -11.7436 2.00000 112 -11.6784 2.00000 113 -11.6692 2.00000 114 -11.6045 2.00000 115 -11.5441 2.00000 116 -11.3460 2.00000 117 -11.3208 2.00000 118 -11.1644 2.00000 119 -11.0963 2.00000 120 -11.0260 2.00000 121 -10.9686 2.00000 122 -10.9573 2.00000 123 -10.8947 2.00000 124 -10.8524 2.00000 125 -10.7636 2.00000 126 -10.7549 2.00000 127 -10.7048 2.00000 128 -10.6611 2.00000 129 -10.5881 2.00000 130 -10.5824 2.00000 131 -10.4975 2.00000 132 -10.4108 2.00000 133 -10.3949 2.00000 134 -10.2049 2.00000 135 -10.1605 2.00000 136 -10.0985 2.00000 137 -10.0829 2.00000 138 -10.0444 2.00000 139 -9.9529 2.00000 140 -9.9224 2.00000 141 -9.6931 2.00000 142 -9.6563 2.00000 143 -9.5534 2.00000 144 -9.4199 2.00000 145 -9.3761 2.00000 146 -9.3757 2.00000 147 -9.3463 2.00000 148 -9.2820 2.00000 149 -9.2545 2.00000 150 -8.9945 2.00000 151 -8.9752 2.00000 152 -8.9151 2.00000 153 -8.8996 2.00000 154 -8.7059 2.00000 155 -8.4060 2.00000 156 -8.3679 2.00000 157 -8.3492 2.00000 158 -8.3239 2.00000 159 -8.2233 2.00000 160 -8.1719 2.00000 161 -8.0578 2.00000 162 -8.0117 2.00000 163 -7.9694 2.00000 164 -7.9060 2.00000 165 -7.8990 2.00000 166 -7.8406 2.00000 167 -7.8047 2.00000 168 -7.7729 2.00000 169 -7.7444 2.00000 170 -7.6711 2.00000 171 -7.6677 2.00000 172 -7.5819 2.00000 173 -7.5082 2.00000 174 -7.4544 2.00000 175 -7.4458 2.00000 176 -7.3341 2.00000 177 -7.3284 2.00000 178 -7.2880 2.00000 179 -7.2855 2.00000 180 -7.2441 2.00000 181 -7.2287 2.00000 182 -7.1983 2.00000 183 -7.1774 2.00000 184 -7.1074 2.00000 185 -7.0677 2.00000 186 -7.0665 2.00000 187 -7.0045 2.00000 188 -6.9844 2.00000 189 -6.9312 2.00000 190 -6.9078 2.00000 191 -6.9010 2.00000 192 -6.8362 2.00000 193 -6.7604 2.00000 194 -6.7036 2.00000 195 -6.7029 2.00000 196 -6.6446 2.00000 197 -6.6108 2.00000 198 -6.5352 2.00000 199 -6.4584 2.00000 200 -6.4446 2.00000 201 -6.4138 2.00000 202 -6.3367 2.00000 203 -6.2437 2.00000 204 -6.2200 2.00000 205 -6.1961 2.00000 206 -6.1247 2.00000 207 -6.1151 2.00000 208 -6.0875 2.00000 209 -6.0793 2.00000 210 -6.0635 2.00000 211 -6.0513 2.00000 212 -6.0195 2.00000 213 -6.0117 2.00000 214 -6.0092 2.00000 215 -6.0043 2.00000 216 -5.9688 2.00000 217 -5.9428 2.00000 218 -5.9363 2.00000 219 -5.9023 2.00000 220 -5.8862 2.00000 221 -5.8812 2.00000 222 -5.8756 2.00000 223 -5.8183 2.00000 224 -5.8039 2.00000 225 -5.7797 2.00000 226 -5.7729 2.00000 227 -5.7514 2.00000 228 -5.7339 2.00000 229 -5.6971 2.00000 230 -5.6816 2.00000 231 -5.6585 2.00000 232 -5.6422 2.00000 233 -5.6298 2.00000 234 -5.5449 2.00000 235 -5.5272 2.00000 236 -5.4657 2.00000 237 -5.4206 2.00000 238 -5.3211 2.00000 239 -5.2953 2.00000 240 -5.2633 2.00000 241 -5.2212 2.00000 242 -5.1933 2.00000 243 -5.1645 2.00000 244 -5.1554 2.00000 245 -5.1358 2.00000 246 -5.1062 2.00000 247 -5.0951 2.00000 248 -5.0859 2.00000 249 -5.0660 2.00000 250 -5.0456 2.00000 251 -5.0211 2.00000 252 -5.0151 2.00000 253 -5.0062 2.00000 254 -4.9931 2.00000 255 -4.9674 2.00000 256 -4.9316 2.00000 257 -4.8767 2.00000 258 -4.8289 2.00000 259 -4.8116 2.00000 260 -4.7879 2.00000 261 -4.7867 2.00000 262 -4.7443 2.00000 263 -4.7310 2.00000 264 -4.7041 2.00000 265 -4.6829 2.00000 266 -4.5787 2.00000 267 -4.4638 2.00000 268 -4.3203 2.00000 269 -3.9189 2.00000 270 -3.7473 2.00000 271 -3.6106 2.00000 272 -3.4719 2.00000 273 -3.1607 2.00000 274 -3.1060 2.00000 275 -3.1026 2.00000 276 -3.0756 2.00000 277 -3.0283 2.00000 278 -2.9469 2.00000 279 -2.9238 2.00000 280 -2.9037 2.00000 281 -0.5579 0.00000 282 0.2236 0.00000 283 0.2612 0.00000 284 0.6980 0.00000 285 1.1241 0.00000 286 1.1860 0.00000 287 1.2020 0.00000 288 1.3688 0.00000 289 1.4658 0.00000 290 1.5501 0.00000 291 1.7382 0.00000 292 1.7651 0.00000 293 1.8167 0.00000 294 1.8574 0.00000 295 1.9862 0.00000 296 2.0517 0.00000 297 2.0947 0.00000 298 2.1863 0.00000 299 2.2402 0.00000 300 2.2650 0.00000 301 2.3604 0.00000 302 2.3851 0.00000 303 2.4408 0.00000 304 2.4786 0.00000 305 2.5834 0.00000 306 2.6378 0.00000 307 2.6997 0.00000 308 2.7819 0.00000 309 2.7935 0.00000 310 2.8025 0.00000 311 2.8580 0.00000 312 2.8757 0.00000 313 2.9093 0.00000 314 2.9672 0.00000 315 3.0562 0.00000 316 3.0586 0.00000 317 3.1422 0.00000 318 3.1728 0.00000 319 3.1882 0.00000 320 3.1980 0.00000 321 3.2907 0.00000 322 3.2944 0.00000 323 3.3416 0.00000 324 3.3816 0.00000 325 3.4249 0.00000 326 3.4300 0.00000 327 3.5063 0.00000 328 3.5132 0.00000 329 3.5523 0.00000 330 3.5526 0.00000 331 3.6135 0.00000 332 3.6751 0.00000 333 3.6752 0.00000 334 3.7279 0.00000 335 3.7289 0.00000 336 3.7634 0.00000 337 3.7923 0.00000 338 3.8350 0.00000 339 3.8812 0.00000 340 3.8907 0.00000 341 3.9436 0.00000 342 3.9450 0.00000 343 3.9834 0.00000 344 4.0180 0.00000 345 4.0259 0.00000 346 4.0470 0.00000 347 4.0597 0.00000 348 4.0911 0.00000 349 4.1263 0.00000 350 4.1430 0.00000 351 4.1751 0.00000 352 4.1785 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7903 2.00000 2 -33.3001 2.00000 3 -33.2099 2.00000 4 -33.2099 2.00000 5 -32.6434 2.00000 6 -32.5312 2.00000 7 -32.3281 2.00000 8 -32.3276 2.00000 9 -27.5172 2.00000 10 -27.5101 2.00000 11 -27.1005 2.00000 12 -27.0922 2.00000 13 -25.5904 2.00000 14 -25.5840 2.00000 15 -25.4549 2.00000 16 -25.4492 2.00000 17 -24.9971 2.00000 18 -24.9952 2.00000 19 -24.7870 2.00000 20 -24.7839 2.00000 21 -24.7571 2.00000 22 -24.7552 2.00000 23 -24.5040 2.00000 24 -24.5023 2.00000 25 -24.2585 2.00000 26 -24.1144 2.00000 27 -23.7506 2.00000 28 -23.7203 2.00000 29 -23.6848 2.00000 30 -23.6686 2.00000 31 -23.4086 2.00000 32 -23.3581 2.00000 33 -23.3439 2.00000 34 -23.3152 2.00000 35 -23.3113 2.00000 36 -23.2655 2.00000 37 -23.2063 2.00000 38 -23.1908 2.00000 39 -23.1067 2.00000 40 -23.1006 2.00000 41 -23.0226 2.00000 42 -22.9640 2.00000 43 -22.9059 2.00000 44 -22.8874 2.00000 45 -22.8405 2.00000 46 -22.7608 2.00000 47 -22.7569 2.00000 48 -22.7421 2.00000 49 -22.7369 2.00000 50 -22.3921 2.00000 51 -21.5141 2.00000 52 -21.5034 2.00000 53 -21.4211 2.00000 54 -21.4191 2.00000 55 -21.3855 2.00000 56 -21.3612 2.00000 57 -21.3422 2.00000 58 -21.3271 2.00000 59 -21.2743 2.00000 60 -21.2637 2.00000 61 -21.2408 2.00000 62 -21.2268 2.00000 63 -17.9958 2.00000 64 -17.8909 2.00000 65 -17.8227 2.00000 66 -17.7660 2.00000 67 -17.7567 2.00000 68 -17.6820 2.00000 69 -17.6468 2.00000 70 -17.3084 2.00000 71 -17.2298 2.00000 72 -17.1423 2.00000 73 -17.1348 2.00000 74 -16.8268 2.00000 75 -16.7799 2.00000 76 -16.7533 2.00000 77 -16.7269 2.00000 78 -16.7122 2.00000 79 -16.7054 2.00000 80 -16.6387 2.00000 81 -16.6377 2.00000 82 -16.5606 2.00000 83 -16.1688 2.00000 84 -16.1596 2.00000 85 -16.0727 2.00000 86 -16.0647 2.00000 87 -16.0324 2.00000 88 -16.0131 2.00000 89 -15.8892 2.00000 90 -15.8729 2.00000 91 -15.8508 2.00000 92 -15.8408 2.00000 93 -15.8328 2.00000 94 -15.8269 2.00000 95 -13.4320 2.00000 96 -13.2741 2.00000 97 -13.1894 2.00000 98 -13.1222 2.00000 99 -13.0569 2.00000 100 -12.9026 2.00000 101 -12.6424 2.00000 102 -12.5494 2.00000 103 -12.4062 2.00000 104 -12.3580 2.00000 105 -12.2378 2.00000 106 -12.2209 2.00000 107 -12.1934 2.00000 108 -12.0457 2.00000 109 -11.8786 2.00000 110 -11.8644 2.00000 111 -11.7598 2.00000 112 -11.6661 2.00000 113 -11.6327 2.00000 114 -11.5321 2.00000 115 -11.5285 2.00000 116 -11.3358 2.00000 117 -11.3266 2.00000 118 -11.1929 2.00000 119 -11.1074 2.00000 120 -11.0665 2.00000 121 -10.9381 2.00000 122 -10.9108 2.00000 123 -10.9077 2.00000 124 -10.8528 2.00000 125 -10.7998 2.00000 126 -10.7954 2.00000 127 -10.7446 2.00000 128 -10.6573 2.00000 129 -10.5752 2.00000 130 -10.5676 2.00000 131 -10.4455 2.00000 132 -10.4146 2.00000 133 -10.3775 2.00000 134 -10.1704 2.00000 135 -10.1569 2.00000 136 -10.0942 2.00000 137 -10.0867 2.00000 138 -10.0470 2.00000 139 -9.9653 2.00000 140 -9.9178 2.00000 141 -9.7126 2.00000 142 -9.6794 2.00000 143 -9.5632 2.00000 144 -9.4217 2.00000 145 -9.4133 2.00000 146 -9.3510 2.00000 147 -9.3272 2.00000 148 -9.2800 2.00000 149 -9.1437 2.00000 150 -9.0434 2.00000 151 -8.9870 2.00000 152 -8.9541 2.00000 153 -8.8922 2.00000 154 -8.6820 2.00000 155 -8.4521 2.00000 156 -8.4103 2.00000 157 -8.3770 2.00000 158 -8.3075 2.00000 159 -8.2172 2.00000 160 -8.1686 2.00000 161 -7.9952 2.00000 162 -7.9915 2.00000 163 -7.9665 2.00000 164 -7.9609 2.00000 165 -7.9214 2.00000 166 -7.8419 2.00000 167 -7.7706 2.00000 168 -7.7652 2.00000 169 -7.7343 2.00000 170 -7.6487 2.00000 171 -7.6424 2.00000 172 -7.5692 2.00000 173 -7.4977 2.00000 174 -7.4874 2.00000 175 -7.4751 2.00000 176 -7.4117 2.00000 177 -7.3936 2.00000 178 -7.2855 2.00000 179 -7.2353 2.00000 180 -7.2159 2.00000 181 -7.1750 2.00000 182 -7.1566 2.00000 183 -7.1224 2.00000 184 -7.0830 2.00000 185 -7.0578 2.00000 186 -7.0485 2.00000 187 -7.0262 2.00000 188 -6.9410 2.00000 189 -6.9390 2.00000 190 -6.8907 2.00000 191 -6.8886 2.00000 192 -6.8218 2.00000 193 -6.8202 2.00000 194 -6.7191 2.00000 195 -6.7178 2.00000 196 -6.6914 2.00000 197 -6.6668 2.00000 198 -6.5315 2.00000 199 -6.4482 2.00000 200 -6.4144 2.00000 201 -6.3588 2.00000 202 -6.3070 2.00000 203 -6.2785 2.00000 204 -6.2216 2.00000 205 -6.1892 2.00000 206 -6.1484 2.00000 207 -6.1115 2.00000 208 -6.0789 2.00000 209 -6.0504 2.00000 210 -6.0476 2.00000 211 -6.0270 2.00000 212 -6.0250 2.00000 213 -6.0148 2.00000 214 -5.9994 2.00000 215 -5.9900 2.00000 216 -5.9896 2.00000 217 -5.9752 2.00000 218 -5.9507 2.00000 219 -5.9150 2.00000 220 -5.9128 2.00000 221 -5.8679 2.00000 222 -5.8646 2.00000 223 -5.8502 2.00000 224 -5.8032 2.00000 225 -5.7927 2.00000 226 -5.7807 2.00000 227 -5.7577 2.00000 228 -5.7440 2.00000 229 -5.7036 2.00000 230 -5.6901 2.00000 231 -5.6811 2.00000 232 -5.6298 2.00000 233 -5.6163 2.00000 234 -5.5070 2.00000 235 -5.4956 2.00000 236 -5.4616 2.00000 237 -5.4062 2.00000 238 -5.3444 2.00000 239 -5.2863 2.00000 240 -5.2776 2.00000 241 -5.2033 2.00000 242 -5.1982 2.00000 243 -5.1734 2.00000 244 -5.1622 2.00000 245 -5.1547 2.00000 246 -5.1205 2.00000 247 -5.1202 2.00000 248 -5.1014 2.00000 249 -5.0839 2.00000 250 -5.0532 2.00000 251 -5.0521 2.00000 252 -5.0185 2.00000 253 -5.0185 2.00000 254 -4.9648 2.00000 255 -4.9268 2.00000 256 -4.9204 2.00000 257 -4.8827 2.00000 258 -4.8796 2.00000 259 -4.8248 2.00000 260 -4.7981 2.00000 261 -4.7749 2.00000 262 -4.7513 2.00000 263 -4.7324 2.00000 264 -4.7087 2.00000 265 -4.6898 2.00000 266 -4.5756 2.00000 267 -4.4625 2.00000 268 -4.3229 2.00000 269 -3.8724 2.00000 270 -3.7084 2.00000 271 -3.6498 2.00000 272 -3.5110 2.00000 273 -3.1632 2.00000 274 -3.1056 2.00000 275 -3.1026 2.00000 276 -3.0805 2.00000 277 -3.0109 2.00000 278 -2.9379 2.00000 279 -2.9364 2.00000 280 -2.9138 2.00000 281 -0.0654 0.00000 282 -0.0355 0.00000 283 0.5487 0.00000 284 0.7244 0.00000 285 0.7547 0.00000 286 0.9057 0.00000 287 0.9295 0.00000 288 1.2240 0.00000 289 1.6177 0.00000 290 1.7098 0.00000 291 1.7302 0.00000 292 1.7748 0.00000 293 1.8707 0.00000 294 1.8997 0.00000 295 1.9861 0.00000 296 2.0835 0.00000 297 2.1246 0.00000 298 2.1501 0.00000 299 2.2305 0.00000 300 2.3556 0.00000 301 2.3757 0.00000 302 2.4276 0.00000 303 2.5162 0.00000 304 2.5633 0.00000 305 2.5912 0.00000 306 2.6385 0.00000 307 2.6928 0.00000 308 2.6999 0.00000 309 2.7776 0.00000 310 2.8006 0.00000 311 2.8365 0.00000 312 2.8962 0.00000 313 2.9214 0.00000 314 2.9999 0.00000 315 3.0354 0.00000 316 3.0889 0.00000 317 3.1694 0.00000 318 3.1772 0.00000 319 3.2191 0.00000 320 3.2344 0.00000 321 3.2375 0.00000 322 3.2604 0.00000 323 3.2829 0.00000 324 3.3645 0.00000 325 3.3987 0.00000 326 3.4291 0.00000 327 3.4599 0.00000 328 3.4799 0.00000 329 3.5331 0.00000 330 3.5905 0.00000 331 3.6055 0.00000 332 3.6491 0.00000 333 3.6683 0.00000 334 3.7306 0.00000 335 3.7537 0.00000 336 3.7595 0.00000 337 3.7783 0.00000 338 3.8040 0.00000 339 3.8069 0.00000 340 3.8179 0.00000 341 3.8723 0.00000 342 3.9056 0.00000 343 3.9105 0.00000 344 3.9338 0.00000 345 3.9722 0.00000 346 4.0482 0.00000 347 4.0573 0.00000 348 4.0825 0.00000 349 4.1124 0.00000 350 4.1187 0.00000 351 4.1659 0.00000 352 4.1721 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.093 -0.000 0.001 -0.001 -0.000 0.001 -0.001 -1.093 -1.337 -0.000 0.003 -0.002 -0.000 0.003 -0.001 -0.000 -0.000 -18.260 0.000 -0.000 -17.960 0.000 -0.000 0.001 0.003 0.000 -18.265 0.007 0.000 -17.965 0.007 -0.001 -0.002 -0.000 0.007 -18.257 -0.000 0.007 -17.958 -0.000 -0.000 -17.960 0.000 -0.000 -17.659 0.000 -0.000 0.001 0.003 0.000 -17.965 0.007 0.000 -17.664 0.007 -0.001 -0.001 -0.000 0.007 -17.958 -0.000 0.007 -17.656 -0.000 -0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 0.000 0.000 0.002 -0.000 0.000 0.002 -0.000 0.000 -0.003 -0.001 0.000 0.003 0.001 0.000 0.003 0.001 0.006 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.021 0.000 -0.048 0.021 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.196 0.000 -0.224 0.089 0.000 0.190 -0.075 0.000 0.000 -0.009 0.008 0.001 0.000 0.000 3.154 0.000 0.000 -1.141 0.000 0.000 0.056 -0.040 0.000 0.000 0.000 0.047 -0.224 0.000 2.595 0.368 0.000 -0.650 -0.296 0.000 0.000 -0.037 0.005 0.008 -0.021 0.089 0.000 0.368 3.167 0.000 -0.296 -1.135 0.000 0.000 -0.015 -0.026 -0.026 0.000 0.000 -1.141 0.000 0.000 1.139 0.000 0.000 -0.049 0.033 0.000 0.000 0.000 -0.048 0.190 0.000 -0.650 -0.296 0.000 0.713 0.226 0.000 0.000 0.029 -0.003 -0.007 0.021 -0.075 0.000 -0.296 -1.135 0.000 0.226 1.113 0.000 0.000 0.013 0.020 0.025 0.000 0.000 0.056 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.040 0.000 0.000 0.033 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.009 0.000 -0.037 -0.015 0.000 0.029 0.013 0.000 0.000 0.005 -0.001 -0.001 -0.004 0.008 0.000 0.005 -0.026 0.000 -0.003 0.020 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.008 -0.026 0.000 -0.007 0.025 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130472 Edisp (eV): -9.53009 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127401.24947126725.31826************ -0.00000 0.00000 712.78839 Hartree136408.61770136416.40762************ -0.00000 -0.00000 441.85189 E(xc) -2505.62731 -2509.45627 -2506.62040 -0.00000 -0.00000 2.14555 Local ************************254696.86302 -0.00000 -0.00000 -1104.71645 n-local -683.13262 -691.91807 -680.68882 -0.00000 0.00000 -2.80680 augment 154.48642 170.06457 155.96587 0.00000 -0.00000 -2.64437 Kinetic 10156.16101 10374.60392 10178.45010 -0.00000 0.00000 -47.03013 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.71379 -11.19350 -8.35896 -0.00000 -0.00000 0.41090 ------------------------------------------------------------------------------------- Total -5.38072 -5.67082 -3.50993 0.00000 0.00000 -0.00101 in kB -2.23682 -2.35741 -1.45911 0.00000 0.00000 -0.00042 external pressure = -2.02 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.603E+02 0.878E-12 0.134E+04 0.597E+02 -.196E-13 -.133E+04 0.582E+00 0.000E+00 -.137E+01 0.492E-04 -.209E-11 0.277E-02 -.515E+02 0.130E-11 0.874E+03 0.509E+02 -.295E-13 -.871E+03 0.548E+00 0.000E+00 -.318E+01 0.608E-03 -.376E-12 0.251E-02 0.865E+02 -.658E+02 0.666E+03 -.867E+02 0.653E+02 -.664E+03 0.110E+00 0.431E+00 -.239E+01 0.132E-02 0.573E-03 0.444E-04 0.865E+02 0.658E+02 0.666E+03 -.867E+02 -.653E+02 -.664E+03 0.110E+00 -.431E+00 -.239E+01 0.132E-02 -.573E-03 0.444E-04 -.824E+02 0.248E-11 0.774E+03 0.820E+02 -.315E-13 -.774E+03 0.327E+00 0.000E+00 -.609E+00 -.109E-02 0.535E-13 0.214E-04 -.607E+02 0.751E-12 0.134E+04 0.594E+02 -.160E-13 -.134E+04 0.130E+01 0.000E+00 -.254E+01 0.271E-02 0.269E-11 0.216E-02 -.616E+01 -.440E+02 0.135E+04 0.730E+01 0.445E+02 -.135E+04 -.105E+01 -.447E+00 -.307E+01 0.118E-02 -.276E-02 0.126E-02 -.616E+01 0.440E+02 0.135E+04 0.730E+01 -.445E+02 -.135E+04 -.105E+01 0.447E+00 -.307E+01 0.118E-02 0.276E-02 0.126E-02 -.452E+01 0.212E+02 0.230E+03 0.424E+01 -.205E+02 -.229E+03 0.286E+00 -.659E+00 -.108E+01 -.241E-03 0.511E-03 0.364E-03 -.452E+01 -.212E+02 0.230E+03 0.424E+01 0.205E+02 -.229E+03 0.286E+00 0.659E+00 -.108E+01 -.241E-03 -.511E-03 0.364E-03 -.141E+02 0.610E+01 -.130E+03 0.140E+02 -.549E+01 0.132E+03 0.708E-01 -.604E+00 -.191E+01 -.104E-03 -.327E-03 -.578E-04 -.141E+02 -.610E+01 -.130E+03 0.140E+02 0.549E+01 0.132E+03 0.708E-01 0.604E+00 -.191E+01 -.104E-03 0.327E-03 -.578E-04 0.113E+02 -.325E-13 -.151E+03 -.116E+02 -.333E-13 0.153E+03 0.307E+00 0.000E+00 -.152E+01 -.621E-03 0.176E-12 -.575E-03 0.550E+01 -.494E-12 -.135E+03 -.512E+01 0.201E-14 0.137E+03 -.387E+00 0.000E+00 -.118E+01 0.477E-04 0.493E-12 0.127E-02 -.740E+00 0.200E+02 -.151E+03 0.471E+00 -.198E+02 0.153E+03 0.255E+00 -.155E+00 -.188E+01 0.135E-04 -.101E-03 0.195E-03 -.740E+00 -.200E+02 -.151E+03 0.471E+00 0.198E+02 0.153E+03 0.255E+00 0.155E+00 -.188E+01 0.135E-04 0.101E-03 0.195E-03 0.604E+01 0.266E+02 0.791E+02 -.625E+01 -.287E+02 -.750E+02 0.241E+00 0.207E+01 -.416E+01 -.251E-02 0.170E-02 -.619E-03 0.604E+01 -.266E+02 0.791E+02 -.625E+01 0.287E+02 -.750E+02 0.241E+00 -.207E+01 -.416E+01 -.251E-02 -.170E-02 -.619E-03 -.308E+01 0.130E+02 0.109E+03 0.439E+01 -.136E+02 -.109E+03 -.129E+01 0.674E+00 -.553E+00 0.243E-02 0.121E-02 0.573E-03 -.308E+01 -.130E+02 0.109E+03 0.439E+01 0.136E+02 -.109E+03 -.129E+01 -.674E+00 -.553E+00 0.243E-02 -.121E-02 0.573E-03 0.224E+02 0.434E+02 -.858E+03 -.208E+02 -.439E+02 0.865E+03 -.162E+01 0.485E+00 -.690E+01 -.253E-02 -.188E-02 -.162E-02 0.224E+02 -.434E+02 -.858E+03 -.208E+02 0.439E+02 0.865E+03 -.162E+01 -.485E+00 -.690E+01 -.253E-02 0.188E-02 -.162E-02 -.851E+01 0.158E+02 -.845E+03 0.931E+01 -.145E+02 0.853E+03 -.815E+00 -.129E+01 -.777E+01 0.850E-03 -.358E-03 -.450E-02 -.851E+01 -.158E+02 -.845E+03 0.931E+01 0.145E+02 0.853E+03 -.815E+00 0.129E+01 -.777E+01 0.850E-03 0.358E-03 -.450E-02 0.112E+02 0.314E-12 0.866E+03 -.111E+02 0.135E-13 -.866E+03 -.159E+00 0.000E+00 0.120E+00 -.918E-04 -.897E-12 -.318E-02 -.627E+02 0.135E-11 0.288E+03 0.628E+02 0.250E-13 -.287E+03 -.120E+00 0.000E+00 -.774E+00 -.541E-02 0.368E-12 0.472E-03 -.490E+02 -.547E+02 0.622E+03 0.494E+02 0.550E+02 -.621E+03 -.335E+00 -.224E+00 -.693E+00 0.371E-02 0.273E-02 -.690E-04 -.490E+02 0.547E+02 0.622E+03 0.494E+02 -.550E+02 -.621E+03 -.335E+00 0.224E+00 -.693E+00 0.371E-02 -.273E-02 -.690E-04 0.130E+02 -.420E-12 0.100E+04 -.124E+02 0.169E-13 -.100E+04 -.619E+00 0.000E+00 0.570E+00 -.484E-03 0.318E-11 -.688E-03 0.282E+02 -.628E-11 0.110E+04 -.287E+02 0.169E-13 -.110E+04 0.567E+00 0.000E+00 0.636E+00 0.216E-02 -.526E-12 0.611E-02 0.487E+02 -.323E+02 0.110E+04 -.492E+02 0.327E+02 -.110E+04 0.528E+00 -.413E+00 0.103E+01 -.277E-03 -.348E-02 0.162E-02 0.487E+02 0.323E+02 0.110E+04 -.492E+02 -.327E+02 -.110E+04 0.528E+00 0.413E+00 0.103E+01 -.277E-03 0.348E-02 0.162E-02 -.147E+03 -.133E+03 -.143E+03 0.173E+03 0.161E+03 0.161E+03 -.265E+02 -.279E+02 -.184E+02 -.778E-02 0.615E-02 -.491E-02 -.147E+03 0.133E+03 -.143E+03 0.173E+03 -.161E+03 0.161E+03 -.265E+02 0.279E+02 -.184E+02 -.778E-02 -.615E-02 -.491E-02 -.129E+03 0.245E+03 -.302E+02 0.156E+03 -.280E+03 0.360E+02 -.273E+02 0.357E+02 -.585E+01 -.330E-02 -.234E-02 -.340E-03 -.129E+03 -.245E+03 -.302E+02 0.156E+03 0.280E+03 0.360E+02 -.273E+02 -.357E+02 -.585E+01 -.330E-02 0.234E-02 -.340E-03 0.234E+03 0.659E+02 -.131E+03 -.276E+03 -.728E+02 0.147E+03 0.424E+02 0.692E+01 -.161E+02 -.561E-02 0.193E-02 -.104E-02 0.234E+03 -.659E+02 -.131E+03 -.276E+03 0.728E+02 0.147E+03 0.424E+02 -.692E+01 -.161E+02 -.561E-02 -.193E-02 -.104E-02 -.879E+02 -.200E+03 -.843E+02 0.102E+03 0.238E+03 0.958E+02 -.139E+02 -.381E+02 -.116E+02 -.577E-02 -.330E-03 -.193E-02 -.879E+02 0.200E+03 -.843E+02 0.102E+03 -.238E+03 0.958E+02 -.139E+02 0.381E+02 -.116E+02 -.577E-02 0.330E-03 -.193E-02 -.532E+02 0.216E+03 -.562E+02 0.598E+02 -.256E+03 0.672E+02 -.661E+01 0.403E+02 -.111E+02 0.798E-02 0.578E-02 0.134E-02 -.532E+02 -.216E+03 -.562E+02 0.598E+02 0.256E+03 0.672E+02 -.661E+01 -.403E+02 -.111E+02 0.798E-02 -.578E-02 0.134E-02 0.199E+03 -.402E+02 0.110E+02 -.236E+03 0.529E+02 -.392E+01 0.372E+02 -.127E+02 -.713E+01 0.124E-02 -.353E-02 0.189E-02 0.199E+03 0.402E+02 0.110E+02 -.236E+03 -.529E+02 -.392E+01 0.372E+02 0.127E+02 -.713E+01 0.124E-02 0.353E-02 0.189E-02 0.170E+02 -.183E+02 0.611E+03 -.223E+02 0.286E+02 -.643E+03 0.532E+01 -.103E+02 0.329E+02 -.174E-03 0.625E-02 0.658E-02 0.170E+02 0.183E+02 0.611E+03 -.223E+02 -.286E+02 -.643E+03 0.532E+01 0.103E+02 0.329E+02 -.174E-03 -.625E-02 0.658E-02 -.695E+02 0.170E+02 0.654E+03 0.774E+02 -.158E+02 -.695E+03 -.798E+01 -.122E+01 0.413E+02 0.365E-02 -.297E-02 0.901E-03 -.695E+02 -.170E+02 0.654E+03 0.774E+02 0.158E+02 -.695E+03 -.798E+01 0.122E+01 0.413E+02 0.365E-02 0.297E-02 0.901E-03 0.128E+03 -.772E-12 -.170E+03 -.913E+02 0.532E-14 0.185E+03 -.366E+02 0.000E+00 -.152E+02 0.691E-02 0.934E-12 0.182E-02 -.373E+02 0.428E+02 0.630E+03 0.599E+02 -.257E+02 -.637E+03 -.226E+02 -.170E+02 0.610E+01 -.728E-02 0.979E-02 0.117E-01 -.373E+02 -.428E+02 0.630E+03 0.599E+02 0.257E+02 -.637E+03 -.226E+02 0.170E+02 0.610E+01 -.728E-02 -.979E-02 0.117E-01 -.188E+03 -.113E+03 -.224E+03 0.211E+03 0.110E+03 0.260E+03 -.227E+02 0.231E+01 -.365E+02 -.327E-02 0.156E-02 -.238E-02 -.188E+03 0.113E+03 -.224E+03 0.211E+03 -.110E+03 0.260E+03 -.227E+02 -.231E+01 -.365E+02 -.327E-02 -.156E-02 -.238E-02 -.167E+02 0.157E+03 -.307E+03 -.124E+02 -.150E+03 0.332E+03 0.292E+02 -.707E+01 -.249E+02 -.101E-01 0.109E-03 -.384E-02 -.167E+02 -.157E+03 -.307E+03 -.124E+02 0.150E+03 0.332E+03 0.292E+02 0.707E+01 -.249E+02 -.101E-01 -.109E-03 -.384E-02 0.488E+02 0.675E+02 0.539E+03 -.589E+02 -.428E+02 -.555E+03 0.102E+02 -.248E+02 0.160E+02 -.334E-02 -.199E-02 -.479E-02 0.488E+02 -.675E+02 0.539E+03 -.589E+02 0.428E+02 -.555E+03 0.102E+02 0.248E+02 0.160E+02 -.334E-02 0.199E-02 -.479E-02 0.722E+02 -.250E+03 -.645E+03 -.822E+02 0.284E+03 0.633E+03 0.100E+02 -.343E+02 0.119E+02 0.203E-02 -.529E-02 -.265E-02 0.722E+02 0.250E+03 -.645E+03 -.822E+02 -.284E+03 0.633E+03 0.100E+02 0.343E+02 0.119E+02 0.203E-02 0.529E-02 -.265E-02 0.133E+03 0.287E+03 -.751E+03 -.149E+03 -.321E+03 0.745E+03 0.161E+02 0.336E+02 0.601E+01 -.536E-02 -.348E-02 -.139E-02 0.133E+03 -.287E+03 -.751E+03 -.149E+03 0.321E+03 0.745E+03 0.161E+02 -.336E+02 0.601E+01 -.536E-02 0.348E-02 -.139E-02 -.263E+03 0.220E+02 -.655E+03 0.299E+03 -.170E+02 0.642E+03 -.361E+02 -.495E+01 0.133E+02 0.651E-04 0.111E-02 -.363E-02 -.263E+03 -.220E+02 -.655E+03 0.299E+03 0.170E+02 0.642E+03 -.361E+02 0.495E+01 0.133E+02 0.651E-04 -.111E-02 -.363E-02 0.187E+03 -.196E+03 -.719E+03 -.208E+03 0.224E+03 0.711E+03 0.210E+02 -.278E+02 0.843E+01 -.401E-02 0.256E-02 0.277E-03 0.187E+03 0.196E+03 -.719E+03 -.208E+03 -.224E+03 0.711E+03 0.210E+02 0.278E+02 0.843E+01 -.401E-02 -.256E-02 0.277E-03 0.130E+03 0.221E+03 -.658E+03 -.147E+03 -.247E+03 0.647E+03 0.168E+02 0.265E+02 0.111E+02 -.264E-02 -.829E-02 -.360E-03 0.130E+03 -.221E+03 -.658E+03 -.147E+03 0.247E+03 0.647E+03 0.168E+02 -.265E+02 0.111E+02 -.264E-02 0.829E-02 -.360E-03 -.280E+03 0.570E+02 -.751E+03 0.320E+03 -.645E+02 0.746E+03 -.401E+02 0.746E+01 0.477E+01 0.724E-02 -.274E-03 -.536E-02 -.280E+03 -.570E+02 -.751E+03 0.320E+03 0.645E+02 0.746E+03 -.401E+02 -.746E+01 0.477E+01 0.724E-02 0.274E-03 -.536E-02 0.151E+01 0.487E+02 -.125E+04 0.294E+01 -.473E+02 0.131E+04 -.445E+01 -.137E+01 -.531E+02 -.263E-02 -.789E-02 -.894E-03 0.151E+01 -.487E+02 -.125E+04 0.294E+01 0.473E+02 0.131E+04 -.445E+01 0.137E+01 -.531E+02 -.263E-02 0.789E-02 -.894E-03 0.350E+02 0.199E+02 -.125E+04 -.427E+02 -.207E+02 0.130E+04 0.772E+01 0.778E+00 -.536E+02 -.110E-02 0.944E-02 -.124E-01 0.350E+02 -.199E+02 -.125E+04 -.427E+02 0.207E+02 0.130E+04 0.772E+01 -.778E+00 -.536E+02 -.110E-02 -.944E-02 -.124E-01 -.126E+03 0.398E-11 -.585E+03 0.949E+02 0.798E-14 0.567E+03 0.315E+02 0.000E+00 0.180E+02 -.213E-02 0.369E-11 0.196E-01 0.138E+03 -.276E-11 -.260E+03 -.103E+03 -.276E-13 0.268E+03 -.356E+02 0.000E+00 -.835E+01 0.870E-03 0.138E-11 -.188E-02 -.147E+03 -.277E-11 -.569E+03 0.117E+03 -.213E-13 0.558E+03 0.304E+02 0.000E+00 0.111E+02 -.792E-03 0.723E-12 -.375E-02 -.129E+01 -.645E+02 0.901E+03 -.689E+01 0.968E+02 -.907E+03 0.820E+01 -.324E+02 0.574E+01 0.273E-02 -.368E-03 0.275E-02 -.129E+01 0.645E+02 0.901E+03 -.689E+01 -.968E+02 -.907E+03 0.820E+01 0.324E+02 0.574E+01 0.273E-02 0.368E-03 0.275E-02 0.122E+03 -.129E+03 -.567E+03 -.121E+03 0.128E+03 0.529E+03 -.114E+01 0.116E+01 0.383E+02 0.185E-02 0.769E-02 0.265E-02 0.122E+03 0.129E+03 -.567E+03 -.121E+03 -.128E+03 0.529E+03 -.114E+01 -.116E+01 0.383E+02 0.185E-02 -.769E-02 0.265E-02 0.100E+03 0.165E+03 -.546E+03 -.108E+03 -.166E+03 0.511E+03 0.805E+01 0.112E+01 0.353E+02 -.341E-02 -.516E-02 0.820E-04 0.100E+03 -.165E+03 -.546E+03 -.108E+03 0.166E+03 0.511E+03 0.805E+01 -.112E+01 0.353E+02 -.341E-02 0.516E-02 0.820E-04 0.152E+02 0.610E+01 0.862E+03 0.562E+01 0.367E+01 -.838E+03 -.209E+02 -.975E+01 -.240E+02 -.170E-03 -.460E-02 -.448E-02 0.152E+02 -.610E+01 0.862E+03 0.562E+01 -.367E+01 -.838E+03 -.209E+02 0.975E+01 -.240E+02 -.170E-03 0.460E-02 -.448E-02 0.614E+02 -.255E-11 0.274E+03 -.385E+02 0.266E-13 -.241E+03 -.229E+02 0.000E+00 -.320E+02 0.104E-01 0.192E-11 -.751E-02 -.135E+03 0.410E-12 -.949E+03 0.141E+03 -.112E-13 0.910E+03 -.529E+01 0.000E+00 0.395E+02 0.339E-01 0.474E-12 0.492E-02 0.420E+02 0.122E-12 0.871E+02 -.439E+02 -.284E-14 -.954E+02 0.190E+01 0.000E+00 0.828E+01 0.667E-03 0.114E-12 0.501E-03 0.893E+02 0.138E-12 -.932E+02 -.964E+02 0.405E-14 0.979E+02 0.706E+01 0.000E+00 -.470E+01 0.296E-03 0.128E-12 0.532E-03 0.540E+02 0.920E+01 0.149E+03 -.598E+02 -.934E+01 -.153E+03 0.583E+01 0.115E+00 0.371E+01 -.584E-03 0.713E-03 0.791E-03 0.540E+02 -.920E+01 0.149E+03 -.598E+02 0.934E+01 -.153E+03 0.583E+01 -.115E+00 0.371E+01 -.584E-03 -.713E-03 0.791E-03 -.910E+00 0.526E+02 0.310E+02 0.711E+00 -.578E+02 -.258E+02 0.179E+00 0.520E+01 -.519E+01 -.672E-03 0.691E-03 0.766E-03 -.910E+00 -.526E+02 0.310E+02 0.711E+00 0.578E+02 -.258E+02 0.179E+00 -.520E+01 -.519E+01 -.672E-03 -.691E-03 0.766E-03 -.417E+02 -.665E+01 0.732E+02 0.445E+02 0.499E+01 -.808E+02 -.270E+01 0.170E+01 0.758E+01 0.768E-04 0.242E-03 -.389E-03 -.417E+02 0.665E+01 0.732E+02 0.445E+02 -.499E+01 -.808E+02 -.270E+01 -.170E+01 0.758E+01 0.768E-04 -.242E-03 -.389E-03 0.203E+02 -.445E+02 -.191E+02 -.274E+02 0.479E+02 0.186E+02 0.707E+01 -.338E+01 0.487E+00 -.128E-03 0.107E-03 -.219E-03 0.203E+02 0.445E+02 -.191E+02 -.274E+02 -.479E+02 0.186E+02 0.707E+01 0.338E+01 0.487E+00 -.128E-03 -.107E-03 -.219E-03 -.626E+02 0.264E+02 -.692E+02 0.704E+02 -.253E+02 0.712E+02 -.772E+01 -.111E+01 -.200E+01 -.286E-05 0.137E-03 0.872E-04 -.626E+02 -.264E+02 -.692E+02 0.704E+02 0.253E+02 0.712E+02 -.772E+01 0.111E+01 -.200E+01 -.286E-05 -.137E-03 0.872E-04 -.577E+01 0.509E+02 0.533E+02 0.525E+01 -.546E+02 -.607E+02 0.550E+00 0.374E+01 0.735E+01 -.105E-02 0.344E-03 0.314E-03 -.577E+01 -.509E+02 0.533E+02 0.525E+01 0.546E+02 -.607E+02 0.550E+00 -.374E+01 0.735E+01 -.105E-02 -.344E-03 0.314E-03 0.849E+01 0.886E+02 0.974E+02 -.855E+01 -.965E+02 -.987E+02 0.718E-01 0.787E+01 0.132E+01 -.142E-03 0.527E-03 -.354E-04 0.849E+01 -.886E+02 0.974E+02 -.855E+01 0.965E+02 -.987E+02 0.718E-01 -.787E+01 0.132E+01 -.142E-03 -.527E-03 -.354E-04 -.151E+02 0.260E+01 0.138E+02 0.186E+02 -.139E+01 -.779E+01 -.348E+01 -.124E+01 -.598E+01 0.590E-04 0.369E-04 0.306E-03 -.151E+02 -.260E+01 0.138E+02 0.186E+02 0.139E+01 -.779E+01 -.348E+01 0.124E+01 -.598E+01 0.590E-04 -.369E-04 0.306E-03 -.362E+02 -.234E-12 -.217E+03 0.371E+02 0.283E-14 0.226E+03 -.903E+00 0.000E+00 -.848E+01 -.509E-03 0.366E-12 0.154E-04 -.931E+02 0.535E-12 -.533E+02 0.101E+03 0.119E-14 0.497E+02 -.773E+01 0.000E+00 0.363E+01 0.491E-04 0.376E-12 0.140E-02 0.440E+02 -.191E-12 0.527E+02 -.468E+02 -.472E-14 -.603E+02 0.278E+01 0.000E+00 0.761E+01 0.395E-03 0.253E-12 -.119E-03 -.391E+02 -.510E-12 -.180E+03 0.400E+02 0.216E-15 0.187E+03 -.806E+00 0.000E+00 -.697E+01 0.672E-03 0.654E-13 -.451E-03 0.932E+02 -.602E-13 -.116E+03 -.999E+02 -.805E-14 0.121E+03 0.665E+01 0.000E+00 -.525E+01 0.144E-03 0.121E-12 -.155E-03 -.106E+03 0.211E-12 -.558E+02 0.114E+03 0.465E-14 0.523E+02 -.774E+01 0.000E+00 0.352E+01 -.107E-03 0.685E-13 -.280E-03 -.506E+02 0.220E+02 0.967E+02 0.556E+02 -.244E+02 -.929E+02 -.508E+01 0.235E+01 -.381E+01 0.561E-04 -.188E-03 0.224E-04 -.506E+02 -.220E+02 0.967E+02 0.556E+02 0.244E+02 -.929E+02 -.508E+01 -.235E+01 -.381E+01 0.561E-04 0.188E-03 0.224E-04 0.200E+02 0.491E+02 0.193E+03 -.221E+02 -.553E+02 -.197E+03 0.210E+01 0.611E+01 0.398E+01 0.178E-03 -.360E-03 0.342E-03 0.200E+02 -.491E+02 0.193E+03 -.221E+02 0.553E+02 -.197E+03 0.210E+01 -.611E+01 0.398E+01 0.178E-03 0.360E-03 0.342E-03 0.628E+02 -.194E+02 -.164E+03 -.695E+02 0.176E+02 0.168E+03 0.670E+01 0.188E+01 -.429E+01 0.563E-03 0.497E-03 0.689E-04 0.628E+02 0.194E+02 -.164E+03 -.695E+02 -.176E+02 0.168E+03 0.670E+01 -.188E+01 -.429E+01 0.563E-03 -.497E-03 0.689E-04 -.913E+01 -.468E+02 -.163E+03 0.148E+02 0.502E+02 0.167E+03 -.570E+01 -.344E+01 -.393E+01 -.691E-04 0.232E-03 -.149E-03 -.913E+01 0.468E+02 -.163E+03 0.148E+02 -.502E+02 0.167E+03 -.570E+01 0.344E+01 -.393E+01 -.691E-04 -.232E-03 -.149E-03 0.432E+02 0.151E+02 -.191E+03 -.477E+02 -.125E+02 0.198E+03 0.442E+01 -.267E+01 -.636E+01 -.377E-03 -.484E-03 -.219E-03 0.432E+02 -.151E+02 -.191E+03 -.477E+02 0.125E+02 0.198E+03 0.442E+01 0.267E+01 -.636E+01 -.377E-03 0.484E-03 -.219E-03 -.116E+02 0.499E+02 -.132E+03 0.172E+02 -.531E+02 0.134E+03 -.559E+01 0.317E+01 -.208E+01 0.241E-03 -.780E-03 0.802E-04 -.116E+02 -.499E+02 -.132E+03 0.172E+02 0.531E+02 0.134E+03 -.559E+01 -.317E+01 -.208E+01 0.241E-03 0.780E-03 0.802E-04 0.177E+02 0.696E+02 0.167E+03 -.190E+02 -.772E+02 -.169E+03 0.127E+01 0.757E+01 0.168E+01 -.967E-04 -.392E-03 -.181E-04 0.177E+02 -.696E+02 0.167E+03 -.190E+02 0.772E+02 -.169E+03 0.127E+01 -.757E+01 0.168E+01 -.967E-04 0.392E-03 -.181E-04 0.457E+02 -.368E+02 0.198E+03 -.501E+02 0.417E+02 -.202E+03 0.439E+01 -.489E+01 0.436E+01 -.168E-04 -.484E-03 0.434E-04 0.457E+02 0.368E+02 0.198E+03 -.501E+02 -.417E+02 -.202E+03 0.439E+01 0.489E+01 0.436E+01 -.168E-04 0.484E-03 0.434E-04 -.170E+02 0.956E-13 0.146E+03 0.197E+02 -.378E-14 -.153E+03 -.277E+01 0.000E+00 0.677E+01 0.296E-03 0.311E-12 0.247E-03 0.657E+02 -.616E-12 -.205E+03 -.733E+02 0.137E-14 0.209E+03 0.764E+01 0.000E+00 -.374E+01 0.136E-02 0.119E-12 0.125E-02 0.848E+02 0.563E-12 0.519E+02 -.931E+02 -.178E-14 -.524E+02 0.822E+01 0.000E+00 0.557E+00 0.187E-03 0.238E-12 -.695E-03 -.796E+02 0.170E-12 -.211E+03 0.858E+02 -.271E-14 0.217E+03 -.621E+01 0.000E+00 -.582E+01 0.196E-02 0.598E-13 -.935E-03 ----------------------------------------------------------------------------------------------- 0.670E+02 -.192E-10 0.129E+03 0.112E-11 -.213E-12 0.321E-11 -.670E+02 0.000E+00 -.129E+03 -.222E-01 -.129E-10 -.210E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.95545 8.02780 1.52971 0.002549 0.000000 -0.003872 4.46159 8.02780 4.07106 0.001157 0.000000 -0.004568 5.58565 13.20451 4.57277 -0.003539 -0.002161 0.003679 5.58565 2.85109 4.57277 -0.003539 0.002161 0.003679 0.01952 0.00000 4.20223 -0.000935 0.000000 -0.002563 3.40816 0.00000 1.34768 -0.002165 0.000000 -0.000979 2.87311 4.94912 2.17944 0.002715 0.003333 -0.003052 2.87311 11.10648 2.17944 0.002715 -0.003333 -0.003052 8.87550 12.17433 3.26145 -0.002834 -0.016894 -0.009803 8.87550 3.88127 3.26145 -0.002834 0.016894 -0.009803 1.40155 12.19828 7.98271 -0.005154 0.000054 -0.005384 1.40155 3.85732 7.98271 -0.005154 -0.000054 -0.005384 8.39281 0.00000 8.22875 -0.005399 0.000000 0.001292 3.45847 8.02780 7.96692 -0.003956 0.000000 -0.001847 6.17390 11.78777 8.21070 -0.000881 -0.002092 -0.002165 6.17390 4.26783 8.21070 -0.000881 0.002092 -0.002165 8.53489 13.35060 6.15838 0.022205 -0.008302 0.003816 8.53489 2.70500 6.15838 0.022205 0.008302 0.003816 3.78956 10.75141 5.93788 0.010611 -0.004367 -0.012054 3.78956 5.30419 5.93788 0.010611 0.004367 -0.012054 8.52234 13.28495 9.90430 0.009385 0.003361 0.007940 8.52234 2.77065 9.90430 0.009385 -0.003361 0.007940 3.57229 10.75957 9.81371 0.010908 -0.008919 0.003074 3.57229 5.29603 9.81371 0.010908 0.008919 0.003074 1.38117 8.02780 2.77075 0.001544 0.000000 0.002536 7.56126 8.02780 4.89498 0.000806 0.000000 0.007514 2.76108 14.11764 3.69286 -0.000634 0.001639 0.001634 2.76108 1.93796 3.69286 -0.000634 -0.001639 0.001634 6.44703 0.00000 2.00894 -0.004371 0.000000 0.006028 0.40278 0.00000 1.01968 0.002240 0.000000 0.003774 5.69172 5.71547 1.17103 -0.003334 -0.005353 0.004437 5.69172 10.34013 1.17103 -0.003334 0.005353 0.004437 4.77035 11.63914 6.59883 0.000002 0.005348 0.001589 4.77035 4.41646 6.59883 0.000002 -0.005348 0.001589 9.50414 12.28346 6.44669 0.016169 -0.010896 0.002084 9.50414 3.77214 6.44669 0.016169 0.010896 0.002084 7.19707 13.04357 6.66516 -0.021031 0.004396 -0.002489 7.19707 3.01203 6.66516 -0.021031 -0.004396 -0.002489 9.03057 14.68059 6.61137 -0.004563 0.006283 -0.012499 9.03057 1.37501 6.61137 -0.004563 -0.006283 -0.012499 3.94249 9.35129 6.38912 -0.002399 0.002742 -0.000422 3.94249 6.70431 6.38912 -0.002399 -0.002742 -0.000422 2.38952 11.24347 6.19227 -0.004073 0.007836 0.006673 2.38952 4.81213 6.19227 -0.004073 -0.007836 0.006673 8.42243 13.47487 4.63060 -0.004277 0.017060 0.019176 8.42243 2.58073 4.63060 -0.004277 -0.017060 0.019176 4.03891 10.78498 4.45882 -0.001018 0.000375 0.003006 4.03891 5.27062 4.45882 -0.001018 -0.000375 0.003006 1.47194 8.02780 7.13176 -0.005621 0.000000 0.001815 7.81557 10.47957 3.18182 0.010509 0.014866 0.004754 7.81557 5.57603 3.18182 0.010509 -0.014866 0.004754 2.09123 14.03639 7.11040 -0.000115 -0.005086 -0.000544 2.09123 2.01921 7.11040 -0.000115 0.005086 -0.000544 7.33600 10.12265 7.51487 -0.003999 0.000899 -0.001508 7.33600 5.93295 7.51487 -0.003999 -0.000899 -0.001508 0.80854 10.99606 4.01000 -0.005247 0.002387 -0.002421 0.80854 5.05954 4.01000 -0.005247 -0.002387 -0.002421 2.98396 11.99334 9.15809 0.003678 0.002511 0.002219 2.98396 4.06226 9.15809 0.003678 -0.002511 0.002219 7.74907 12.06891 9.43880 0.006469 0.008432 -0.002239 7.74907 3.98669 9.43880 0.006469 -0.008432 -0.002239 0.24567 13.24506 9.21304 -0.008458 0.002452 -0.005489 0.24567 2.81054 9.21304 -0.008458 -0.002452 -0.005489 7.77293 14.50799 9.37771 0.001749 -0.008516 -0.009157 7.77293 1.54761 9.37771 0.001749 0.008516 -0.009157 2.85761 9.56796 9.14484 -0.004598 -0.001296 -0.005505 2.85761 6.48764 9.14484 -0.004598 0.001296 -0.005505 5.00953 10.70412 9.42552 -0.008116 -0.001523 0.003080 5.00953 5.35148 9.42552 -0.008116 0.001523 0.003080 8.64131 13.33262 11.33843 -0.001479 -0.001398 0.015083 8.64131 2.72298 11.33843 -0.001479 0.001398 0.015083 3.36439 10.73848 11.23482 0.000268 0.001875 0.000829 3.36439 5.31712 11.23482 0.000268 -0.001875 0.000829 5.35952 8.02780 8.66977 0.007784 0.000000 -0.003987 6.51156 0.00000 7.33171 0.001103 0.000000 0.002795 0.74181 0.00000 8.82326 -0.005646 0.000000 -0.010072 0.58284 2.95778 2.00556 0.000518 0.000186 -0.002790 0.58284 13.09782 2.00556 0.000518 -0.000186 -0.002790 5.28499 13.61613 8.71119 0.002981 0.007208 0.005720 5.28499 2.43947 8.71119 0.002981 -0.007208 0.005720 0.43227 10.39604 8.63797 0.000065 0.000557 0.001829 0.43227 5.65956 8.63797 0.000065 -0.000557 0.001829 7.27916 3.11929 2.07583 0.003904 0.005393 0.010572 7.27916 12.93631 2.07583 0.003904 -0.005393 0.010572 5.32825 0.00000 4.82530 -0.004134 0.000000 0.001092 0.89089 0.00000 11.40648 0.005151 0.000000 -0.013909 1.23162 8.02780 6.19318 -0.001825 0.000000 -0.001013 0.64818 8.02780 7.64753 0.000733 0.000000 0.003303 6.96167 10.44586 2.64376 -0.003239 -0.008126 -0.007754 6.96167 5.60974 2.64376 -0.003239 0.008126 -0.007754 7.77492 9.76404 3.87808 0.002671 0.000518 -0.005807 7.77492 6.29156 3.87808 0.002671 -0.000518 -0.005807 2.38781 13.84297 6.19894 0.000360 0.000161 0.002122 2.38781 2.21263 6.19894 0.000360 -0.000161 0.002122 1.20085 14.45753 7.01339 -0.000390 0.002015 0.000242 1.20085 1.59807 7.01339 -0.000390 -0.002015 0.000242 8.28918 10.24718 7.73313 0.009931 -0.000747 0.001250 8.28918 5.80842 7.73313 0.009931 0.000747 0.001250 7.29395 9.68689 6.64336 0.004879 0.002350 -0.001282 7.29395 6.36871 6.64336 0.004879 -0.002350 -0.001282 0.80569 10.02299 3.85675 -0.000319 -0.000756 -0.001088 0.80569 6.03261 3.85675 -0.000319 0.000756 -0.001088 1.32011 11.15188 4.87082 0.004466 0.002250 0.005119 1.32011 4.90372 4.87082 0.004466 -0.002250 0.005119 5.48331 8.02780 9.63304 -0.002988 0.000000 0.001391 6.24271 8.02780 8.27153 0.001870 0.000000 -0.012069 6.15967 0.00000 6.41669 -0.000951 0.000000 -0.004015 0.87381 0.00000 9.82359 -0.001183 0.000000 0.010402 5.73769 0.00000 7.91895 -0.000185 0.000000 0.005565 1.62493 0.00000 8.42668 0.006702 0.000000 -0.003712 1.34165 2.59934 2.57475 0.000364 -0.001754 -0.000395 1.34165 13.45626 2.57475 0.000364 0.001754 -0.000395 0.31103 2.14623 1.49348 -0.002596 -0.000713 -0.001506 0.31103 13.90937 1.49348 -0.002596 0.000713 -0.001506 4.49732 13.40081 9.25593 0.001888 -0.003668 -0.003129 4.49732 2.65479 9.25593 0.001888 0.003668 -0.003129 5.99917 14.05419 9.24483 -0.007385 -0.004833 -0.003872 5.99917 2.00141 9.24483 -0.007385 0.004833 -0.003872 9.52252 10.70858 9.41560 0.004609 0.001209 0.001359 9.52252 5.34702 9.41560 0.004609 -0.001209 0.001359 1.27337 9.92870 8.97068 0.000528 -0.001447 -0.000082 1.27337 6.12690 8.97068 0.000528 0.001447 -0.000082 7.10400 2.17246 1.84780 -0.002261 -0.005317 -0.001758 7.10400 13.88314 1.84780 -0.002261 0.005317 -0.001758 6.72039 3.71416 1.51929 -0.004649 0.002528 -0.004615 6.72039 12.34144 1.51929 -0.004649 -0.002528 -0.004615 5.68191 0.00000 3.89040 -0.004275 0.000000 -0.000755 0.03106 0.00000 11.85840 -0.030322 0.000000 0.006481 4.35450 0.00000 4.73762 0.000670 0.000000 -0.000469 1.58194 0.00000 12.08449 -0.008843 0.000000 0.004883 ----------------------------------------------------------------------------------- total drift: -0.048670 -0.000000 -0.008044 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4834652077 eV energy without entropy= -680.4834652077 energy(sigma->0) = -680.48346521 d Force = 0.2029024E-03[ 0.131E-03, 0.275E-03] d Energy = 0.2093317E-03-0.643E-05 d Force =-0.6721511E+00[-0.672E+00,-0.672E+00] d Ewald =-0.6721510E+00-0.899E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000209 1 .order -0.000203 -0.000275 -0.000131 (g-gl).g = 0.135E-02 g.g = 0.134E-02 gl.gl = 0.125E-02 g(Force) = 0.134E-02 g(Stress)= 0.000E+00 ortho =-0.379E-04 gamma = 1.08312 trial = 0.21204 opt step = 0.40421 (harmonic = 0.40421) maximal distance =0.00223078 next E = -680.483518 (d E = -0.00026) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.2646283E-03 (-0.4726102E-02) number of electron 559.9999997 magnetization augmentation part 34.9632244 magnetization free energy = -0.670953121499E+03 energy without entropy= -0.670953121499E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.8565371E-04 (-0.9928045E-04) number of electron 559.9999997 magnetization augmentation part 34.9633314 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1717 1.1717 free energy = -0.670953207152E+03 energy without entropy= -0.670953207152E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.4844384E-05 (-0.2729755E-05) number of electron 559.9999997 magnetization augmentation part 34.9633314 magnetization free energy = -0.670953202308E+03 energy without entropy= -0.670953202308E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0895 2 -39.8050 3 -39.5863 4 -39.5863 5 -39.9285 6 -40.5857 7 -40.4877 8 -40.4877 9 -44.2071 10 -44.2071 11 -42.4146 12 -42.4146 13 -42.3468 14 -42.3775 15 -42.3176 16 -42.3176 17 -99.0836 18 -99.0836 19 -98.7303 20 -98.7303 21 -97.1083 22 -97.1083 23 -97.2333 24 -97.2333 25 -98.1494 26 -98.3633 27 -98.1896 28 -98.1896 29 -98.1018 30 -97.5053 31 -98.1200 32 -98.1200 33 -78.2757 34 -78.2757 35 -78.5324 36 -78.5324 37 -78.5264 38 -78.5264 39 -78.6971 40 -78.6971 41 -78.2782 42 -78.2782 43 -78.4104 44 -78.4104 45 -78.9823 46 -78.9823 47 -78.2544 48 -78.2544 49 -79.3970 50 -80.2928 51 -80.2928 52 -78.9279 53 -78.9279 54 -79.0028 55 -79.0028 56 -79.9863 57 -79.9863 58 -77.0437 59 -77.0437 60 -76.8860 61 -76.8860 62 -76.8366 63 -76.8366 64 -76.9949 65 -76.9949 66 -77.2244 67 -77.2244 68 -76.9510 69 -76.9510 70 -76.1849 71 -76.1849 72 -76.2953 73 -76.2953 74 -78.5418 75 -78.6519 76 -77.9823 77 -80.2124 78 -80.2124 79 -78.1380 80 -78.1380 81 -78.5524 82 -78.5524 83 -80.3662 84 -80.3662 85 -79.5862 86 -77.9161 87 -43.4517 88 -43.2294 89 -43.3109 90 -43.3109 91 -43.5194 92 -43.5194 93 -42.7872 94 -42.7872 95 -42.4334 96 -42.4334 97 -42.3847 98 -42.3847 99 -42.8901 100 -42.8901 101 -43.6351 102 -43.6351 103 -42.6475 104 -42.6475 105 -42.3586 106 -42.4953 107 -42.3644 108 -40.8492 109 -42.5936 110 -42.2797 111 -43.2253 112 -43.2253 113 -43.4021 114 -43.4021 115 -41.7105 116 -41.7105 117 -41.4518 118 -41.4518 119 -42.1777 120 -42.1777 121 -41.3596 122 -41.3596 123 -43.6896 124 -43.6896 125 -43.7836 126 -43.7836 127 -42.9166 128 -41.7094 129 -43.4602 130 -41.9965 E-fermi : -2.6598 XC(G=0): -3.8757 alpha+bet : -3.0568 Fermi energy: -2.6598341778 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7899 2.00000 2 -33.3006 2.00000 3 -33.2100 2.00000 4 -33.2100 2.00000 5 -32.6441 2.00000 6 -32.5318 2.00000 7 -32.3289 2.00000 8 -32.3284 2.00000 9 -27.5173 2.00000 10 -27.5103 2.00000 11 -27.0997 2.00000 12 -27.0914 2.00000 13 -25.5913 2.00000 14 -25.5850 2.00000 15 -25.4550 2.00000 16 -25.4493 2.00000 17 -24.9966 2.00000 18 -24.9947 2.00000 19 -24.7874 2.00000 20 -24.7844 2.00000 21 -24.7572 2.00000 22 -24.7552 2.00000 23 -24.5045 2.00000 24 -24.5028 2.00000 25 -24.2599 2.00000 26 -24.1139 2.00000 27 -23.7507 2.00000 28 -23.7204 2.00000 29 -23.6803 2.00000 30 -23.6645 2.00000 31 -23.4091 2.00000 32 -23.3594 2.00000 33 -23.3470 2.00000 34 -23.3145 2.00000 35 -23.3126 2.00000 36 -23.2675 2.00000 37 -23.2062 2.00000 38 -23.1905 2.00000 39 -23.1097 2.00000 40 -23.1024 2.00000 41 -23.0224 2.00000 42 -22.9622 2.00000 43 -22.9015 2.00000 44 -22.8839 2.00000 45 -22.8400 2.00000 46 -22.7629 2.00000 47 -22.7591 2.00000 48 -22.7427 2.00000 49 -22.7372 2.00000 50 -22.3911 2.00000 51 -21.5227 2.00000 52 -21.5114 2.00000 53 -21.4270 2.00000 54 -21.4213 2.00000 55 -21.3820 2.00000 56 -21.3623 2.00000 57 -21.3330 2.00000 58 -21.3174 2.00000 59 -21.2736 2.00000 60 -21.2633 2.00000 61 -21.2407 2.00000 62 -21.2268 2.00000 63 -17.9923 2.00000 64 -17.8913 2.00000 65 -17.8229 2.00000 66 -17.7715 2.00000 67 -17.7560 2.00000 68 -17.6718 2.00000 69 -17.6417 2.00000 70 -17.3084 2.00000 71 -17.2297 2.00000 72 -17.1728 2.00000 73 -17.1368 2.00000 74 -16.8274 2.00000 75 -16.7806 2.00000 76 -16.7535 2.00000 77 -16.7279 2.00000 78 -16.7122 2.00000 79 -16.7040 2.00000 80 -16.6399 2.00000 81 -16.6384 2.00000 82 -16.5408 2.00000 83 -16.1704 2.00000 84 -16.1597 2.00000 85 -16.0720 2.00000 86 -16.0650 2.00000 87 -16.0324 2.00000 88 -16.0139 2.00000 89 -15.8907 2.00000 90 -15.8734 2.00000 91 -15.8517 2.00000 92 -15.8434 2.00000 93 -15.8329 2.00000 94 -15.8277 2.00000 95 -13.4812 2.00000 96 -13.3247 2.00000 97 -13.1979 2.00000 98 -13.1173 2.00000 99 -12.9981 2.00000 100 -12.8212 2.00000 101 -12.6464 2.00000 102 -12.5505 2.00000 103 -12.4105 2.00000 104 -12.3613 2.00000 105 -12.2369 2.00000 106 -12.2220 2.00000 107 -12.1923 2.00000 108 -12.0496 2.00000 109 -11.8416 2.00000 110 -11.8399 2.00000 111 -11.7437 2.00000 112 -11.6780 2.00000 113 -11.6691 2.00000 114 -11.6038 2.00000 115 -11.5431 2.00000 116 -11.3452 2.00000 117 -11.3205 2.00000 118 -11.1646 2.00000 119 -11.0966 2.00000 120 -11.0262 2.00000 121 -10.9687 2.00000 122 -10.9573 2.00000 123 -10.8949 2.00000 124 -10.8525 2.00000 125 -10.7637 2.00000 126 -10.7550 2.00000 127 -10.7052 2.00000 128 -10.6615 2.00000 129 -10.5879 2.00000 130 -10.5823 2.00000 131 -10.4977 2.00000 132 -10.4111 2.00000 133 -10.3942 2.00000 134 -10.2049 2.00000 135 -10.1605 2.00000 136 -10.0986 2.00000 137 -10.0830 2.00000 138 -10.0442 2.00000 139 -9.9527 2.00000 140 -9.9226 2.00000 141 -9.6935 2.00000 142 -9.6566 2.00000 143 -9.5537 2.00000 144 -9.4198 2.00000 145 -9.3765 2.00000 146 -9.3763 2.00000 147 -9.3460 2.00000 148 -9.2822 2.00000 149 -9.2551 2.00000 150 -8.9953 2.00000 151 -8.9754 2.00000 152 -8.9156 2.00000 153 -8.9002 2.00000 154 -8.7059 2.00000 155 -8.4060 2.00000 156 -8.3700 2.00000 157 -8.3498 2.00000 158 -8.3246 2.00000 159 -8.2235 2.00000 160 -8.1721 2.00000 161 -8.0587 2.00000 162 -8.0123 2.00000 163 -7.9696 2.00000 164 -7.9065 2.00000 165 -7.8995 2.00000 166 -7.8409 2.00000 167 -7.8051 2.00000 168 -7.7730 2.00000 169 -7.7447 2.00000 170 -7.6718 2.00000 171 -7.6682 2.00000 172 -7.5821 2.00000 173 -7.5084 2.00000 174 -7.4545 2.00000 175 -7.4460 2.00000 176 -7.3343 2.00000 177 -7.3287 2.00000 178 -7.2882 2.00000 179 -7.2860 2.00000 180 -7.2443 2.00000 181 -7.2291 2.00000 182 -7.1983 2.00000 183 -7.1774 2.00000 184 -7.1081 2.00000 185 -7.0677 2.00000 186 -7.0667 2.00000 187 -7.0046 2.00000 188 -6.9846 2.00000 189 -6.9316 2.00000 190 -6.9080 2.00000 191 -6.9012 2.00000 192 -6.8362 2.00000 193 -6.7610 2.00000 194 -6.7034 2.00000 195 -6.7033 2.00000 196 -6.6449 2.00000 197 -6.6107 2.00000 198 -6.5354 2.00000 199 -6.4593 2.00000 200 -6.4456 2.00000 201 -6.4133 2.00000 202 -6.3366 2.00000 203 -6.2448 2.00000 204 -6.2202 2.00000 205 -6.1962 2.00000 206 -6.1250 2.00000 207 -6.1155 2.00000 208 -6.0881 2.00000 209 -6.0797 2.00000 210 -6.0640 2.00000 211 -6.0513 2.00000 212 -6.0194 2.00000 213 -6.0115 2.00000 214 -6.0095 2.00000 215 -6.0041 2.00000 216 -5.9686 2.00000 217 -5.9428 2.00000 218 -5.9366 2.00000 219 -5.9022 2.00000 220 -5.8864 2.00000 221 -5.8815 2.00000 222 -5.8759 2.00000 223 -5.8183 2.00000 224 -5.8040 2.00000 225 -5.7805 2.00000 226 -5.7726 2.00000 227 -5.7512 2.00000 228 -5.7341 2.00000 229 -5.6983 2.00000 230 -5.6815 2.00000 231 -5.6590 2.00000 232 -5.6428 2.00000 233 -5.6302 2.00000 234 -5.5456 2.00000 235 -5.5283 2.00000 236 -5.4660 2.00000 237 -5.4211 2.00000 238 -5.3216 2.00000 239 -5.2952 2.00000 240 -5.2636 2.00000 241 -5.2211 2.00000 242 -5.1927 2.00000 243 -5.1648 2.00000 244 -5.1546 2.00000 245 -5.1361 2.00000 246 -5.1063 2.00000 247 -5.0955 2.00000 248 -5.0861 2.00000 249 -5.0660 2.00000 250 -5.0454 2.00000 251 -5.0213 2.00000 252 -5.0156 2.00000 253 -5.0067 2.00000 254 -4.9934 2.00000 255 -4.9675 2.00000 256 -4.9322 2.00000 257 -4.8775 2.00000 258 -4.8289 2.00000 259 -4.8122 2.00000 260 -4.7883 2.00000 261 -4.7870 2.00000 262 -4.7439 2.00000 263 -4.7309 2.00000 264 -4.7052 2.00000 265 -4.6829 2.00000 266 -4.5792 2.00000 267 -4.4638 2.00000 268 -4.3198 2.00000 269 -3.9205 2.00000 270 -3.7491 2.00000 271 -3.6108 2.00000 272 -3.4721 2.00000 273 -3.1590 2.00000 274 -3.1047 2.00000 275 -3.1008 2.00000 276 -3.0737 2.00000 277 -3.0278 2.00000 278 -2.9464 2.00000 279 -2.9232 2.00000 280 -2.9031 2.00000 281 -0.5580 0.00000 282 0.2235 0.00000 283 0.2611 0.00000 284 0.6979 0.00000 285 1.1239 0.00000 286 1.1860 0.00000 287 1.2016 0.00000 288 1.3688 0.00000 289 1.4658 0.00000 290 1.5500 0.00000 291 1.7383 0.00000 292 1.7650 0.00000 293 1.8163 0.00000 294 1.8570 0.00000 295 1.9861 0.00000 296 2.0518 0.00000 297 2.0947 0.00000 298 2.1863 0.00000 299 2.2402 0.00000 300 2.2652 0.00000 301 2.3603 0.00000 302 2.3849 0.00000 303 2.4408 0.00000 304 2.4782 0.00000 305 2.5830 0.00000 306 2.6375 0.00000 307 2.6990 0.00000 308 2.7816 0.00000 309 2.7927 0.00000 310 2.8023 0.00000 311 2.8583 0.00000 312 2.8752 0.00000 313 2.9091 0.00000 314 2.9666 0.00000 315 3.0563 0.00000 316 3.0572 0.00000 317 3.1420 0.00000 318 3.1725 0.00000 319 3.1883 0.00000 320 3.1975 0.00000 321 3.2904 0.00000 322 3.2937 0.00000 323 3.3412 0.00000 324 3.3807 0.00000 325 3.4242 0.00000 326 3.4298 0.00000 327 3.5062 0.00000 328 3.5122 0.00000 329 3.5512 0.00000 330 3.5520 0.00000 331 3.6116 0.00000 332 3.6749 0.00000 333 3.6750 0.00000 334 3.7276 0.00000 335 3.7282 0.00000 336 3.7628 0.00000 337 3.7910 0.00000 338 3.8341 0.00000 339 3.8807 0.00000 340 3.8905 0.00000 341 3.9432 0.00000 342 3.9451 0.00000 343 3.9813 0.00000 344 4.0179 0.00000 345 4.0246 0.00000 346 4.0466 0.00000 347 4.0596 0.00000 348 4.0908 0.00000 349 4.1268 0.00000 350 4.1430 0.00000 351 4.1743 0.00000 352 4.1775 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7899 2.00000 2 -33.3006 2.00000 3 -33.2100 2.00000 4 -33.2100 2.00000 5 -32.6441 2.00000 6 -32.5318 2.00000 7 -32.3289 2.00000 8 -32.3284 2.00000 9 -27.5173 2.00000 10 -27.5102 2.00000 11 -27.0998 2.00000 12 -27.0916 2.00000 13 -25.5907 2.00000 14 -25.5844 2.00000 15 -25.4556 2.00000 16 -25.4500 2.00000 17 -24.9967 2.00000 18 -24.9948 2.00000 19 -24.7874 2.00000 20 -24.7844 2.00000 21 -24.7572 2.00000 22 -24.7553 2.00000 23 -24.5041 2.00000 24 -24.5024 2.00000 25 -24.2599 2.00000 26 -24.1140 2.00000 27 -23.7502 2.00000 28 -23.7199 2.00000 29 -23.6827 2.00000 30 -23.6664 2.00000 31 -23.4085 2.00000 32 -23.3584 2.00000 33 -23.3447 2.00000 34 -23.3150 2.00000 35 -23.3115 2.00000 36 -23.2671 2.00000 37 -23.2064 2.00000 38 -23.1907 2.00000 39 -23.1073 2.00000 40 -23.1012 2.00000 41 -23.0224 2.00000 42 -22.9634 2.00000 43 -22.9039 2.00000 44 -22.8854 2.00000 45 -22.8399 2.00000 46 -22.7624 2.00000 47 -22.7585 2.00000 48 -22.7436 2.00000 49 -22.7381 2.00000 50 -22.3911 2.00000 51 -21.5202 2.00000 52 -21.5090 2.00000 53 -21.4171 2.00000 54 -21.4140 2.00000 55 -21.3837 2.00000 56 -21.3607 2.00000 57 -21.3424 2.00000 58 -21.3270 2.00000 59 -21.2754 2.00000 60 -21.2651 2.00000 61 -21.2405 2.00000 62 -21.2267 2.00000 63 -17.9954 2.00000 64 -17.8913 2.00000 65 -17.8230 2.00000 66 -17.7659 2.00000 67 -17.7565 2.00000 68 -17.6830 2.00000 69 -17.6464 2.00000 70 -17.3081 2.00000 71 -17.2293 2.00000 72 -17.1427 2.00000 73 -17.1345 2.00000 74 -16.8273 2.00000 75 -16.7804 2.00000 76 -16.7535 2.00000 77 -16.7271 2.00000 78 -16.7124 2.00000 79 -16.7056 2.00000 80 -16.6388 2.00000 81 -16.6378 2.00000 82 -16.5612 2.00000 83 -16.1694 2.00000 84 -16.1603 2.00000 85 -16.0734 2.00000 86 -16.0652 2.00000 87 -16.0330 2.00000 88 -16.0138 2.00000 89 -15.8900 2.00000 90 -15.8737 2.00000 91 -15.8516 2.00000 92 -15.8415 2.00000 93 -15.8336 2.00000 94 -15.8278 2.00000 95 -13.4325 2.00000 96 -13.2744 2.00000 97 -13.1893 2.00000 98 -13.1223 2.00000 99 -13.0570 2.00000 100 -12.9031 2.00000 101 -12.6427 2.00000 102 -12.5499 2.00000 103 -12.4072 2.00000 104 -12.3589 2.00000 105 -12.2386 2.00000 106 -12.2218 2.00000 107 -12.1937 2.00000 108 -12.0471 2.00000 109 -11.8783 2.00000 110 -11.8635 2.00000 111 -11.7598 2.00000 112 -11.6656 2.00000 113 -11.6325 2.00000 114 -11.5312 2.00000 115 -11.5275 2.00000 116 -11.3346 2.00000 117 -11.3261 2.00000 118 -11.1933 2.00000 119 -11.1078 2.00000 120 -11.0667 2.00000 121 -10.9382 2.00000 122 -10.9111 2.00000 123 -10.9080 2.00000 124 -10.8532 2.00000 125 -10.7999 2.00000 126 -10.7958 2.00000 127 -10.7450 2.00000 128 -10.6574 2.00000 129 -10.5749 2.00000 130 -10.5676 2.00000 131 -10.4457 2.00000 132 -10.4143 2.00000 133 -10.3773 2.00000 134 -10.1704 2.00000 135 -10.1567 2.00000 136 -10.0946 2.00000 137 -10.0869 2.00000 138 -10.0467 2.00000 139 -9.9651 2.00000 140 -9.9181 2.00000 141 -9.7129 2.00000 142 -9.6796 2.00000 143 -9.5634 2.00000 144 -9.4215 2.00000 145 -9.4139 2.00000 146 -9.3508 2.00000 147 -9.3273 2.00000 148 -9.2807 2.00000 149 -9.1440 2.00000 150 -9.0439 2.00000 151 -8.9872 2.00000 152 -8.9550 2.00000 153 -8.8929 2.00000 154 -8.6820 2.00000 155 -8.4530 2.00000 156 -8.4110 2.00000 157 -8.3770 2.00000 158 -8.3094 2.00000 159 -8.2175 2.00000 160 -8.1688 2.00000 161 -7.9957 2.00000 162 -7.9921 2.00000 163 -7.9669 2.00000 164 -7.9615 2.00000 165 -7.9216 2.00000 166 -7.8422 2.00000 167 -7.7709 2.00000 168 -7.7654 2.00000 169 -7.7345 2.00000 170 -7.6492 2.00000 171 -7.6430 2.00000 172 -7.5695 2.00000 173 -7.4977 2.00000 174 -7.4876 2.00000 175 -7.4751 2.00000 176 -7.4120 2.00000 177 -7.3939 2.00000 178 -7.2859 2.00000 179 -7.2356 2.00000 180 -7.2163 2.00000 181 -7.1751 2.00000 182 -7.1568 2.00000 183 -7.1225 2.00000 184 -7.0833 2.00000 185 -7.0580 2.00000 186 -7.0488 2.00000 187 -7.0262 2.00000 188 -6.9411 2.00000 189 -6.9392 2.00000 190 -6.8911 2.00000 191 -6.8889 2.00000 192 -6.8224 2.00000 193 -6.8202 2.00000 194 -6.7188 2.00000 195 -6.7180 2.00000 196 -6.6912 2.00000 197 -6.6672 2.00000 198 -6.5318 2.00000 199 -6.4482 2.00000 200 -6.4153 2.00000 201 -6.3594 2.00000 202 -6.3070 2.00000 203 -6.2797 2.00000 204 -6.2218 2.00000 205 -6.1893 2.00000 206 -6.1490 2.00000 207 -6.1119 2.00000 208 -6.0788 2.00000 209 -6.0507 2.00000 210 -6.0478 2.00000 211 -6.0270 2.00000 212 -6.0256 2.00000 213 -6.0150 2.00000 214 -5.9993 2.00000 215 -5.9901 2.00000 216 -5.9894 2.00000 217 -5.9752 2.00000 218 -5.9505 2.00000 219 -5.9147 2.00000 220 -5.9132 2.00000 221 -5.8682 2.00000 222 -5.8646 2.00000 223 -5.8509 2.00000 224 -5.8032 2.00000 225 -5.7937 2.00000 226 -5.7810 2.00000 227 -5.7577 2.00000 228 -5.7439 2.00000 229 -5.7035 2.00000 230 -5.6908 2.00000 231 -5.6814 2.00000 232 -5.6302 2.00000 233 -5.6179 2.00000 234 -5.5073 2.00000 235 -5.4964 2.00000 236 -5.4619 2.00000 237 -5.4070 2.00000 238 -5.3450 2.00000 239 -5.2866 2.00000 240 -5.2781 2.00000 241 -5.2025 2.00000 242 -5.1968 2.00000 243 -5.1734 2.00000 244 -5.1626 2.00000 245 -5.1549 2.00000 246 -5.1205 2.00000 247 -5.1205 2.00000 248 -5.1017 2.00000 249 -5.0841 2.00000 250 -5.0534 2.00000 251 -5.0517 2.00000 252 -5.0190 2.00000 253 -5.0185 2.00000 254 -4.9651 2.00000 255 -4.9271 2.00000 256 -4.9204 2.00000 257 -4.8836 2.00000 258 -4.8800 2.00000 259 -4.8243 2.00000 260 -4.7984 2.00000 261 -4.7753 2.00000 262 -4.7515 2.00000 263 -4.7324 2.00000 264 -4.7097 2.00000 265 -4.6900 2.00000 266 -4.5762 2.00000 267 -4.4625 2.00000 268 -4.3224 2.00000 269 -3.8743 2.00000 270 -3.7105 2.00000 271 -3.6497 2.00000 272 -3.5110 2.00000 273 -3.1614 2.00000 274 -3.1040 2.00000 275 -3.1015 2.00000 276 -3.0786 2.00000 277 -3.0103 2.00000 278 -2.9373 2.00000 279 -2.9358 2.00000 280 -2.9132 2.00000 281 -0.0653 0.00000 282 -0.0359 0.00000 283 0.5486 0.00000 284 0.7243 0.00000 285 0.7546 0.00000 286 0.9053 0.00000 287 0.9295 0.00000 288 1.2237 0.00000 289 1.6177 0.00000 290 1.7098 0.00000 291 1.7304 0.00000 292 1.7745 0.00000 293 1.8704 0.00000 294 1.8996 0.00000 295 1.9860 0.00000 296 2.0831 0.00000 297 2.1246 0.00000 298 2.1500 0.00000 299 2.2303 0.00000 300 2.3555 0.00000 301 2.3754 0.00000 302 2.4280 0.00000 303 2.5158 0.00000 304 2.5632 0.00000 305 2.5913 0.00000 306 2.6381 0.00000 307 2.6925 0.00000 308 2.6999 0.00000 309 2.7774 0.00000 310 2.8004 0.00000 311 2.8367 0.00000 312 2.8957 0.00000 313 2.9215 0.00000 314 3.0000 0.00000 315 3.0353 0.00000 316 3.0885 0.00000 317 3.1690 0.00000 318 3.1772 0.00000 319 3.2182 0.00000 320 3.2350 0.00000 321 3.2366 0.00000 322 3.2599 0.00000 323 3.2831 0.00000 324 3.3635 0.00000 325 3.3966 0.00000 326 3.4293 0.00000 327 3.4596 0.00000 328 3.4801 0.00000 329 3.5330 0.00000 330 3.5898 0.00000 331 3.6044 0.00000 332 3.6486 0.00000 333 3.6681 0.00000 334 3.7307 0.00000 335 3.7521 0.00000 336 3.7587 0.00000 337 3.7784 0.00000 338 3.8011 0.00000 339 3.8068 0.00000 340 3.8174 0.00000 341 3.8715 0.00000 342 3.9036 0.00000 343 3.9102 0.00000 344 3.9325 0.00000 345 3.9715 0.00000 346 4.0474 0.00000 347 4.0577 0.00000 348 4.0789 0.00000 349 4.1111 0.00000 350 4.1173 0.00000 351 4.1654 0.00000 352 4.1711 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.093 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.093 -1.337 0.000 0.003 -0.002 0.000 0.003 -0.001 0.000 0.000 -18.259 0.000 0.000 -17.960 0.000 0.000 0.001 0.003 0.000 -18.265 0.007 0.000 -17.965 0.007 -0.001 -0.002 0.000 0.007 -18.257 0.000 0.007 -17.957 0.000 0.000 -17.960 0.000 0.000 -17.659 0.000 0.000 0.001 0.003 0.000 -17.965 0.007 0.000 -17.664 0.007 -0.001 -0.001 0.000 0.007 -17.957 0.000 0.007 -17.656 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 0.000 0.000 0.002 0.000 0.000 0.002 0.000 0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.006 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.021 0.000 -0.048 0.021 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.195 0.000 -0.224 0.089 0.000 0.190 -0.075 0.000 0.000 -0.009 0.008 0.001 0.000 0.000 3.155 0.000 0.000 -1.142 0.000 0.000 0.056 -0.040 0.000 0.000 0.000 0.047 -0.224 0.000 2.594 0.368 0.000 -0.650 -0.296 0.000 0.000 -0.037 0.005 0.008 -0.021 0.089 0.000 0.368 3.167 0.000 -0.296 -1.134 0.000 0.000 -0.015 -0.026 -0.026 0.000 0.000 -1.142 0.000 0.000 1.140 0.000 0.000 -0.049 0.033 0.000 0.000 0.000 -0.048 0.190 0.000 -0.650 -0.296 0.000 0.713 0.226 0.000 0.000 0.029 -0.003 -0.007 0.021 -0.075 0.000 -0.296 -1.134 0.000 0.226 1.113 0.000 0.000 0.013 0.020 0.025 0.000 0.000 0.056 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.040 0.000 0.000 0.033 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.009 0.000 -0.037 -0.015 0.000 0.029 0.013 0.000 0.000 0.005 -0.001 -0.001 -0.004 0.008 0.000 0.005 -0.026 0.000 -0.003 0.020 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.008 -0.026 0.000 -0.007 0.025 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130478 Edisp (eV): -9.53033 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127401.51462126726.12749************ 0.00000 -0.00000 713.28216 Hartree136408.49521136416.97368************ 0.00000 -0.00000 442.09956 E(xc) -2505.62229 -2509.45118 -2506.61466 0.00000 0.00000 2.14643 Local ************************254697.31667 -0.00000 -0.00000 -1105.40027 n-local -683.09451 -691.90214 -680.69625 -0.00000 -0.00000 -2.80767 augment 154.48895 170.06515 155.95826 0.00000 -0.00000 -2.64818 Kinetic 10156.14142 10374.58820 10178.38561 -0.00000 -0.00000 -47.08289 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.71433 -11.19254 -8.35828 -0.00000 -0.00000 0.41050 ------------------------------------------------------------------------------------- Total -5.36523 -5.68213 -3.59015 0.00000 0.00000 -0.00037 in kB -2.23038 -2.36212 -1.49246 0.00000 0.00000 -0.00015 external pressure = -2.03 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.603E+02 0.227E-12 0.134E+04 0.597E+02 -.107E-13 -.133E+04 0.584E+00 0.000E+00 -.137E+01 -.357E-03 0.160E-11 0.250E-02 -.515E+02 0.394E-11 0.874E+03 0.510E+02 -.365E-13 -.871E+03 0.549E+00 0.000E+00 -.318E+01 0.878E-03 0.143E-11 0.166E-02 0.865E+02 -.657E+02 0.666E+03 -.867E+02 0.653E+02 -.663E+03 0.110E+00 0.431E+00 -.239E+01 0.781E-03 -.506E-03 -.804E-03 0.865E+02 0.657E+02 0.666E+03 -.867E+02 -.653E+02 -.663E+03 0.110E+00 -.431E+00 -.239E+01 0.781E-03 0.506E-03 -.804E-03 -.824E+02 0.680E-12 0.774E+03 0.820E+02 0.457E-13 -.774E+03 0.326E+00 0.000E+00 -.610E+00 -.961E-03 0.212E-11 -.126E-02 -.607E+02 -.221E-11 0.134E+04 0.594E+02 0.595E-13 -.134E+04 0.130E+01 0.000E+00 -.254E+01 0.258E-02 -.127E-11 0.161E-02 -.616E+01 -.440E+02 0.135E+04 0.730E+01 0.445E+02 -.135E+04 -.105E+01 -.447E+00 -.307E+01 0.155E-02 -.148E-02 0.110E-02 -.616E+01 0.440E+02 0.135E+04 0.730E+01 -.445E+02 -.135E+04 -.105E+01 0.447E+00 -.307E+01 0.155E-02 0.148E-02 0.110E-02 -.452E+01 0.212E+02 0.230E+03 0.424E+01 -.205E+02 -.229E+03 0.287E+00 -.664E+00 -.108E+01 -.267E-03 0.172E-03 0.132E-03 -.452E+01 -.212E+02 0.230E+03 0.424E+01 0.205E+02 -.229E+03 0.287E+00 0.664E+00 -.108E+01 -.267E-03 -.172E-03 0.132E-03 -.141E+02 0.609E+01 -.130E+03 0.140E+02 -.548E+01 0.132E+03 0.702E-01 -.604E+00 -.191E+01 -.128E-03 -.581E-03 -.376E-03 -.141E+02 -.609E+01 -.130E+03 0.140E+02 0.548E+01 0.132E+03 0.702E-01 0.604E+00 -.191E+01 -.128E-03 0.581E-03 -.376E-03 0.113E+02 -.322E-12 -.151E+03 -.116E+02 0.402E-13 0.153E+03 0.305E+00 0.000E+00 -.152E+01 -.628E-03 -.902E-13 -.619E-03 0.552E+01 0.437E-12 -.135E+03 -.515E+01 0.412E-13 0.137E+03 -.392E+00 0.000E+00 -.118E+01 0.279E-03 0.767E-13 0.777E-03 -.753E+00 0.200E+02 -.151E+03 0.485E+00 -.198E+02 0.153E+03 0.257E+00 -.156E+00 -.188E+01 0.434E-04 -.438E-03 -.115E-03 -.753E+00 -.200E+02 -.151E+03 0.485E+00 0.198E+02 0.153E+03 0.257E+00 0.156E+00 -.188E+01 0.434E-04 0.438E-03 -.115E-03 0.604E+01 0.265E+02 0.792E+02 -.625E+01 -.286E+02 -.751E+02 0.244E+00 0.208E+01 -.417E+01 -.261E-02 0.611E-03 -.755E-03 0.604E+01 -.265E+02 0.792E+02 -.625E+01 0.286E+02 -.751E+02 0.244E+00 -.208E+01 -.417E+01 -.261E-02 -.611E-03 -.755E-03 -.314E+01 0.129E+02 0.109E+03 0.444E+01 -.136E+02 -.109E+03 -.129E+01 0.679E+00 -.542E+00 0.236E-02 0.377E-03 -.328E-03 -.314E+01 -.129E+02 0.109E+03 0.444E+01 0.136E+02 -.109E+03 -.129E+01 -.679E+00 -.542E+00 0.236E-02 -.377E-03 -.328E-03 0.225E+02 0.434E+02 -.858E+03 -.208E+02 -.439E+02 0.865E+03 -.161E+01 0.482E+00 -.689E+01 -.262E-02 -.211E-02 -.220E-02 0.225E+02 -.434E+02 -.858E+03 -.208E+02 0.439E+02 0.865E+03 -.161E+01 -.482E+00 -.689E+01 -.262E-02 0.211E-02 -.220E-02 -.843E+01 0.157E+02 -.845E+03 0.923E+01 -.144E+02 0.853E+03 -.839E+00 -.127E+01 -.773E+01 0.174E-02 -.133E-02 -.601E-02 -.843E+01 -.157E+02 -.845E+03 0.923E+01 0.144E+02 0.853E+03 -.839E+00 0.127E+01 -.773E+01 0.174E-02 0.133E-02 -.601E-02 0.112E+02 -.495E-12 0.866E+03 -.111E+02 -.404E-13 -.866E+03 -.159E+00 0.000E+00 0.121E+00 0.229E-03 0.100E-11 -.261E-02 -.626E+02 0.537E-11 0.288E+03 0.627E+02 -.104E-12 -.287E+03 -.118E+00 0.000E+00 -.773E+00 -.484E-02 0.135E-11 0.228E-03 -.490E+02 -.547E+02 0.622E+03 0.494E+02 0.550E+02 -.621E+03 -.335E+00 -.224E+00 -.692E+00 0.341E-02 0.181E-02 -.680E-03 -.490E+02 0.547E+02 0.622E+03 0.494E+02 -.550E+02 -.621E+03 -.335E+00 0.224E+00 -.692E+00 0.341E-02 -.181E-02 -.680E-03 0.130E+02 0.127E-11 0.100E+04 -.124E+02 0.160E-13 -.100E+04 -.619E+00 0.000E+00 0.572E+00 -.562E-03 -.829E-12 -.939E-03 0.282E+02 -.138E-11 0.110E+04 -.287E+02 0.253E-13 -.110E+04 0.567E+00 0.000E+00 0.637E+00 0.170E-02 0.302E-12 0.492E-02 0.487E+02 -.323E+02 0.110E+04 -.493E+02 0.326E+02 -.110E+04 0.528E+00 -.414E+00 0.103E+01 -.324E-03 -.251E-02 0.168E-02 0.487E+02 0.323E+02 0.110E+04 -.493E+02 -.326E+02 -.110E+04 0.528E+00 0.414E+00 0.103E+01 -.324E-03 0.251E-02 0.168E-02 -.147E+03 -.133E+03 -.143E+03 0.173E+03 0.160E+03 0.161E+03 -.264E+02 -.279E+02 -.184E+02 -.602E-02 0.454E-02 -.467E-02 -.147E+03 0.133E+03 -.143E+03 0.173E+03 -.160E+03 0.161E+03 -.264E+02 0.279E+02 -.184E+02 -.602E-02 -.454E-02 -.467E-02 -.129E+03 0.245E+03 -.302E+02 0.156E+03 -.280E+03 0.361E+02 -.273E+02 0.357E+02 -.586E+01 -.284E-02 -.314E-02 -.768E-03 -.129E+03 -.245E+03 -.302E+02 0.156E+03 0.280E+03 0.361E+02 -.273E+02 -.357E+02 -.586E+01 -.284E-02 0.314E-02 -.768E-03 0.234E+03 0.659E+02 -.131E+03 -.276E+03 -.728E+02 0.147E+03 0.424E+02 0.692E+01 -.161E+02 -.544E-02 0.734E-03 -.124E-02 0.234E+03 -.659E+02 -.131E+03 -.276E+03 0.728E+02 0.147E+03 0.424E+02 -.692E+01 -.161E+02 -.544E-02 -.734E-03 -.124E-02 -.879E+02 -.200E+03 -.843E+02 0.102E+03 0.238E+03 0.958E+02 -.139E+02 -.381E+02 -.116E+02 -.519E-02 -.477E-03 -.207E-02 -.879E+02 0.200E+03 -.843E+02 0.102E+03 -.238E+03 0.958E+02 -.139E+02 0.381E+02 -.116E+02 -.519E-02 0.477E-03 -.207E-02 -.531E+02 0.216E+03 -.561E+02 0.597E+02 -.256E+03 0.671E+02 -.659E+01 0.403E+02 -.111E+02 0.738E-02 0.427E-02 0.663E-03 -.531E+02 -.216E+03 -.561E+02 0.597E+02 0.256E+03 0.671E+02 -.659E+01 -.403E+02 -.111E+02 0.738E-02 -.427E-02 0.663E-03 0.199E+03 -.402E+02 0.110E+02 -.236E+03 0.529E+02 -.393E+01 0.372E+02 -.127E+02 -.713E+01 0.876E-03 -.376E-02 0.829E-03 0.199E+03 0.402E+02 0.110E+02 -.236E+03 -.529E+02 -.393E+01 0.372E+02 0.127E+02 -.713E+01 0.876E-03 0.376E-02 0.829E-03 0.170E+02 -.183E+02 0.611E+03 -.224E+02 0.286E+02 -.643E+03 0.532E+01 -.103E+02 0.329E+02 -.496E-03 0.485E-02 0.485E-02 0.170E+02 0.183E+02 0.611E+03 -.224E+02 -.286E+02 -.643E+03 0.532E+01 0.103E+02 0.329E+02 -.496E-03 -.485E-02 0.485E-02 -.695E+02 0.169E+02 0.654E+03 0.775E+02 -.157E+02 -.695E+03 -.798E+01 -.124E+01 0.413E+02 0.340E-02 -.332E-02 0.205E-05 -.695E+02 -.169E+02 0.654E+03 0.775E+02 0.157E+02 -.695E+03 -.798E+01 0.124E+01 0.413E+02 0.340E-02 0.332E-02 0.205E-05 0.128E+03 0.125E-11 -.170E+03 -.913E+02 0.609E-12 0.185E+03 -.366E+02 0.000E+00 -.152E+02 0.587E-02 0.265E-11 0.924E-03 -.373E+02 0.427E+02 0.631E+03 0.599E+02 -.257E+02 -.637E+03 -.226E+02 -.170E+02 0.612E+01 -.664E-02 0.789E-02 0.992E-02 -.373E+02 -.427E+02 0.631E+03 0.599E+02 0.257E+02 -.637E+03 -.226E+02 0.170E+02 0.612E+01 -.664E-02 -.789E-02 0.992E-02 -.188E+03 -.113E+03 -.224E+03 0.211E+03 0.110E+03 0.260E+03 -.227E+02 0.231E+01 -.365E+02 -.268E-02 0.690E-03 -.294E-02 -.188E+03 0.113E+03 -.224E+03 0.211E+03 -.110E+03 0.260E+03 -.227E+02 -.231E+01 -.365E+02 -.268E-02 -.690E-03 -.294E-02 -.167E+02 0.157E+03 -.307E+03 -.124E+02 -.150E+03 0.332E+03 0.292E+02 -.704E+01 -.249E+02 -.939E-02 -.842E-03 -.360E-02 -.167E+02 -.157E+03 -.307E+03 -.124E+02 0.150E+03 0.332E+03 0.292E+02 0.704E+01 -.249E+02 -.939E-02 0.842E-03 -.360E-02 0.488E+02 0.675E+02 0.539E+03 -.589E+02 -.428E+02 -.555E+03 0.102E+02 -.248E+02 0.160E+02 -.266E-02 -.229E-02 -.438E-02 0.488E+02 -.675E+02 0.539E+03 -.589E+02 0.428E+02 -.555E+03 0.102E+02 0.248E+02 0.160E+02 -.266E-02 0.229E-02 -.438E-02 0.722E+02 -.250E+03 -.645E+03 -.822E+02 0.284E+03 0.633E+03 0.100E+02 -.343E+02 0.119E+02 0.216E-02 -.517E-02 -.378E-02 0.722E+02 0.250E+03 -.645E+03 -.822E+02 -.284E+03 0.633E+03 0.100E+02 0.343E+02 0.119E+02 0.216E-02 0.517E-02 -.378E-02 0.133E+03 0.287E+03 -.751E+03 -.149E+03 -.321E+03 0.745E+03 0.161E+02 0.336E+02 0.601E+01 -.480E-02 -.362E-02 -.188E-02 0.133E+03 -.287E+03 -.751E+03 -.149E+03 0.321E+03 0.745E+03 0.161E+02 -.336E+02 0.601E+01 -.480E-02 0.362E-02 -.188E-02 -.263E+03 0.220E+02 -.655E+03 0.299E+03 -.171E+02 0.642E+03 -.361E+02 -.495E+01 0.133E+02 -.923E-03 0.494E-03 -.370E-02 -.263E+03 -.220E+02 -.655E+03 0.299E+03 0.171E+02 0.642E+03 -.361E+02 0.495E+01 0.133E+02 -.923E-03 -.494E-03 -.370E-02 0.187E+03 -.196E+03 -.719E+03 -.208E+03 0.224E+03 0.711E+03 0.210E+02 -.278E+02 0.843E+01 -.341E-02 0.156E-02 -.984E-05 0.187E+03 0.196E+03 -.719E+03 -.208E+03 -.224E+03 0.711E+03 0.210E+02 0.278E+02 0.843E+01 -.341E-02 -.156E-02 -.984E-05 0.130E+03 0.221E+03 -.658E+03 -.147E+03 -.247E+03 0.647E+03 0.168E+02 0.265E+02 0.111E+02 -.169E-02 -.769E-02 -.179E-02 0.130E+03 -.221E+03 -.658E+03 -.147E+03 0.247E+03 0.647E+03 0.168E+02 -.265E+02 0.111E+02 -.169E-02 0.769E-02 -.179E-02 -.280E+03 0.570E+02 -.751E+03 0.320E+03 -.644E+02 0.746E+03 -.402E+02 0.745E+01 0.476E+01 0.658E-02 -.138E-02 -.580E-02 -.280E+03 -.570E+02 -.751E+03 0.320E+03 0.644E+02 0.746E+03 -.402E+02 -.745E+01 0.476E+01 0.658E-02 0.138E-02 -.580E-02 0.151E+01 0.487E+02 -.125E+04 0.294E+01 -.473E+02 0.131E+04 -.446E+01 -.138E+01 -.531E+02 -.280E-02 -.672E-02 -.135E-02 0.151E+01 -.487E+02 -.125E+04 0.294E+01 0.473E+02 0.131E+04 -.446E+01 0.138E+01 -.531E+02 -.280E-02 0.672E-02 -.135E-02 0.350E+02 0.200E+02 -.125E+04 -.427E+02 -.207E+02 0.130E+04 0.773E+01 0.779E+00 -.536E+02 -.234E-03 0.740E-02 -.119E-01 0.350E+02 -.200E+02 -.125E+04 -.427E+02 0.207E+02 0.130E+04 0.773E+01 -.779E+00 -.536E+02 -.234E-03 -.740E-02 -.119E-01 -.126E+03 0.974E-12 -.585E+03 0.949E+02 -.124E-12 0.567E+03 0.315E+02 0.000E+00 0.180E+02 -.106E-02 -.942E-12 0.155E-01 0.138E+03 -.992E-12 -.260E+03 -.103E+03 0.106E-12 0.268E+03 -.356E+02 0.000E+00 -.834E+01 0.726E-03 0.107E-11 -.199E-02 -.147E+03 -.213E-12 -.569E+03 0.117E+03 0.228E-12 0.558E+03 0.303E+02 0.000E+00 0.111E+02 -.128E-02 -.239E-12 -.360E-02 -.129E+01 -.645E+02 0.901E+03 -.690E+01 0.968E+02 -.907E+03 0.820E+01 -.324E+02 0.574E+01 0.236E-02 0.142E-03 0.206E-02 -.129E+01 0.645E+02 0.901E+03 -.690E+01 -.968E+02 -.907E+03 0.820E+01 0.324E+02 0.574E+01 0.236E-02 -.142E-03 0.206E-02 0.122E+03 -.130E+03 -.567E+03 -.121E+03 0.128E+03 0.529E+03 -.113E+01 0.116E+01 0.383E+02 0.212E-02 0.602E-02 0.167E-02 0.122E+03 0.130E+03 -.567E+03 -.121E+03 -.128E+03 0.529E+03 -.113E+01 -.116E+01 0.383E+02 0.212E-02 -.602E-02 0.167E-02 0.100E+03 0.165E+03 -.546E+03 -.108E+03 -.166E+03 0.511E+03 0.805E+01 0.111E+01 0.353E+02 -.344E-02 -.523E-02 -.892E-03 0.100E+03 -.165E+03 -.546E+03 -.108E+03 0.166E+03 0.511E+03 0.805E+01 -.111E+01 0.353E+02 -.344E-02 0.523E-02 -.892E-03 0.153E+02 0.611E+01 0.861E+03 0.559E+01 0.366E+01 -.837E+03 -.209E+02 -.975E+01 -.240E+02 -.403E-03 -.334E-02 -.403E-02 0.153E+02 -.611E+01 0.861E+03 0.559E+01 -.366E+01 -.837E+03 -.209E+02 0.975E+01 -.240E+02 -.403E-03 0.334E-02 -.403E-02 0.614E+02 -.566E-13 0.273E+03 -.384E+02 0.702E-13 -.241E+03 -.229E+02 0.000E+00 -.320E+02 0.859E-02 0.151E-12 -.722E-02 -.135E+03 -.609E-12 -.949E+03 0.141E+03 0.178E-12 0.910E+03 -.531E+01 0.000E+00 0.395E+02 0.283E-01 -.119E-11 0.395E-02 0.420E+02 -.333E-12 0.871E+02 -.439E+02 0.258E-14 -.953E+02 0.191E+01 0.000E+00 0.828E+01 0.583E-03 0.404E-12 0.319E-03 0.893E+02 0.423E-12 -.933E+02 -.963E+02 0.218E-12 0.979E+02 0.705E+01 0.000E+00 -.470E+01 0.222E-03 0.389E-12 0.305E-03 0.540E+02 0.918E+01 0.149E+03 -.598E+02 -.932E+01 -.153E+03 0.583E+01 0.113E+00 0.371E+01 -.580E-03 0.526E-03 0.663E-03 0.540E+02 -.918E+01 0.149E+03 -.598E+02 0.932E+01 -.153E+03 0.583E+01 -.113E+00 0.371E+01 -.580E-03 -.526E-03 0.663E-03 -.915E+00 0.526E+02 0.310E+02 0.716E+00 -.578E+02 -.258E+02 0.178E+00 0.520E+01 -.519E+01 -.650E-03 0.498E-03 0.642E-03 -.915E+00 -.526E+02 0.310E+02 0.716E+00 0.578E+02 -.258E+02 0.178E+00 -.520E+01 -.519E+01 -.650E-03 -.498E-03 0.642E-03 -.417E+02 -.664E+01 0.732E+02 0.444E+02 0.498E+01 -.808E+02 -.270E+01 0.170E+01 0.758E+01 0.126E-03 0.907E-04 -.530E-03 -.417E+02 0.664E+01 0.732E+02 0.444E+02 -.498E+01 -.808E+02 -.270E+01 -.170E+01 0.758E+01 0.126E-03 -.907E-04 -.530E-03 0.203E+02 -.445E+02 -.191E+02 -.274E+02 0.479E+02 0.186E+02 0.706E+01 -.338E+01 0.487E+00 -.151E-03 0.212E-04 -.317E-03 0.203E+02 0.445E+02 -.191E+02 -.274E+02 -.479E+02 0.186E+02 0.706E+01 0.338E+01 0.487E+00 -.151E-03 -.212E-04 -.317E-03 -.626E+02 0.264E+02 -.692E+02 0.703E+02 -.253E+02 0.712E+02 -.771E+01 -.111E+01 -.200E+01 -.121E-03 -.316E-04 -.342E-04 -.626E+02 -.264E+02 -.692E+02 0.703E+02 0.253E+02 0.712E+02 -.771E+01 0.111E+01 -.200E+01 -.121E-03 0.316E-04 -.342E-04 -.580E+01 0.508E+02 0.533E+02 0.529E+01 -.546E+02 -.607E+02 0.544E+00 0.374E+01 0.735E+01 -.100E-02 0.154E-03 0.197E-03 -.580E+01 -.508E+02 0.533E+02 0.529E+01 0.546E+02 -.607E+02 0.544E+00 -.374E+01 0.735E+01 -.100E-02 -.154E-03 0.197E-03 0.849E+01 0.886E+02 0.974E+02 -.855E+01 -.965E+02 -.987E+02 0.723E-01 0.787E+01 0.132E+01 -.101E-03 0.345E-03 -.897E-04 0.849E+01 -.886E+02 0.974E+02 -.855E+01 0.965E+02 -.987E+02 0.723E-01 -.787E+01 0.132E+01 -.101E-03 -.345E-03 -.897E-04 -.152E+02 0.259E+01 0.138E+02 0.187E+02 -.137E+01 -.776E+01 -.349E+01 -.124E+01 -.599E+01 0.989E-04 -.102E-03 0.170E-03 -.152E+02 -.259E+01 0.138E+02 0.187E+02 0.137E+01 -.776E+01 -.349E+01 0.124E+01 -.599E+01 0.989E-04 0.102E-03 0.170E-03 -.362E+02 -.572E-12 -.217E+03 0.372E+02 -.252E-13 0.226E+03 -.906E+00 0.000E+00 -.848E+01 -.346E-03 -.776E-13 -.316E-03 -.931E+02 0.670E-12 -.532E+02 0.101E+03 -.213E-13 0.496E+02 -.773E+01 0.000E+00 0.363E+01 -.271E-04 -.111E-12 0.112E-02 0.440E+02 -.138E-12 0.526E+02 -.468E+02 0.137E-13 -.602E+02 0.278E+01 0.000E+00 0.761E+01 0.318E-03 0.572E-13 -.227E-03 -.391E+02 -.251E-12 -.180E+03 0.400E+02 0.384E-13 0.187E+03 -.804E+00 0.000E+00 -.697E+01 0.483E-03 -.108E-12 -.424E-03 0.932E+02 -.195E-12 -.116E+03 -.999E+02 0.234E-13 0.121E+03 0.665E+01 0.000E+00 -.525E+01 0.152E-03 0.863E-13 -.220E-03 -.106E+03 -.269E-12 -.559E+02 0.114E+03 0.293E-13 0.524E+02 -.774E+01 0.000E+00 0.352E+01 -.112E-03 0.985E-13 -.338E-03 -.506E+02 0.220E+02 0.967E+02 0.557E+02 -.244E+02 -.929E+02 -.508E+01 0.235E+01 -.381E+01 0.747E-04 -.765E-04 -.495E-04 -.506E+02 -.220E+02 0.967E+02 0.557E+02 0.244E+02 -.929E+02 -.508E+01 -.235E+01 -.381E+01 0.747E-04 0.765E-04 -.495E-04 0.200E+02 0.491E+02 0.193E+03 -.221E+02 -.552E+02 -.197E+03 0.210E+01 0.611E+01 0.398E+01 0.143E-03 -.259E-03 0.258E-03 0.200E+02 -.491E+02 0.193E+03 -.221E+02 0.552E+02 -.197E+03 0.210E+01 -.611E+01 0.398E+01 0.143E-03 0.259E-03 0.258E-03 0.628E+02 -.194E+02 -.164E+03 -.695E+02 0.176E+02 0.168E+03 0.670E+01 0.188E+01 -.428E+01 0.612E-03 0.344E-03 -.802E-04 0.628E+02 0.194E+02 -.164E+03 -.695E+02 -.176E+02 0.168E+03 0.670E+01 -.188E+01 -.428E+01 0.612E-03 -.344E-03 -.802E-04 -.914E+01 -.468E+02 -.163E+03 0.148E+02 0.503E+02 0.167E+03 -.570E+01 -.345E+01 -.393E+01 -.156E-04 0.123E-03 -.220E-03 -.914E+01 0.468E+02 -.163E+03 0.148E+02 -.503E+02 0.167E+03 -.570E+01 0.345E+01 -.393E+01 -.156E-04 -.123E-03 -.220E-03 0.432E+02 0.151E+02 -.191E+03 -.476E+02 -.125E+02 0.198E+03 0.442E+01 -.267E+01 -.636E+01 -.476E-03 -.539E-03 -.360E-03 0.432E+02 -.151E+02 -.191E+03 -.476E+02 0.125E+02 0.198E+03 0.442E+01 0.267E+01 -.636E+01 -.476E-03 0.539E-03 -.360E-03 -.116E+02 0.500E+02 -.132E+03 0.172E+02 -.531E+02 0.134E+03 -.559E+01 0.318E+01 -.208E+01 0.201E-03 -.830E-03 -.131E-03 -.116E+02 -.500E+02 -.132E+03 0.172E+02 0.531E+02 0.134E+03 -.559E+01 -.318E+01 -.208E+01 0.201E-03 0.830E-03 -.131E-03 0.177E+02 0.696E+02 0.167E+03 -.190E+02 -.771E+02 -.169E+03 0.127E+01 0.756E+01 0.168E+01 -.125E-03 -.298E-03 -.728E-04 0.177E+02 -.696E+02 0.167E+03 -.190E+02 0.771E+02 -.169E+03 0.127E+01 -.756E+01 0.168E+01 -.125E-03 0.298E-03 -.728E-04 0.457E+02 -.368E+02 0.198E+03 -.501E+02 0.417E+02 -.202E+03 0.439E+01 -.489E+01 0.436E+01 -.580E-04 -.306E-03 0.213E-04 0.457E+02 0.368E+02 0.198E+03 -.501E+02 -.417E+02 -.202E+03 0.439E+01 0.489E+01 0.436E+01 -.580E-04 0.306E-03 0.213E-04 -.170E+02 0.301E-12 0.146E+03 0.198E+02 0.611E-14 -.153E+03 -.277E+01 0.000E+00 0.677E+01 0.248E-03 0.839E-13 0.545E-04 0.657E+02 -.945E-12 -.205E+03 -.733E+02 0.185E-13 0.208E+03 0.763E+01 0.000E+00 -.373E+01 0.115E-02 -.214E-12 0.106E-02 0.848E+02 0.142E-13 0.519E+02 -.931E+02 0.988E-14 -.524E+02 0.823E+01 0.000E+00 0.558E+00 0.199E-03 0.110E-12 -.741E-03 -.796E+02 -.266E-13 -.212E+03 0.858E+02 0.207E-13 0.217E+03 -.621E+01 0.000E+00 -.582E+01 0.169E-02 -.567E-13 -.784E-03 ----------------------------------------------------------------------------------------------- 0.671E+02 0.761E-10 0.129E+03 -.313E-12 -.172E-12 -.821E-11 -.671E+02 0.000E+00 -.129E+03 -.205E-01 -.214E-10 -.725E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.95539 8.02780 1.52937 0.003502 0.000000 -0.004039 4.46179 8.02780 4.07108 0.001508 0.000000 -0.004931 5.58544 13.20476 4.57289 -0.003041 -0.002123 0.003723 5.58544 2.85084 4.57289 -0.003041 0.002123 0.003723 0.01946 0.00000 4.20209 -0.001118 0.000000 -0.002411 3.40789 0.00000 1.34775 -0.002393 0.000000 -0.000969 2.87311 4.94914 2.17952 0.002429 0.003225 -0.003603 2.87311 11.10646 2.17952 0.002429 -0.003225 -0.003603 8.87544 12.17446 3.26142 -0.002047 -0.020548 -0.011335 8.87544 3.88114 3.26142 -0.002047 0.020548 -0.011335 1.40162 12.19835 7.98289 -0.004334 0.000605 -0.005864 1.40162 3.85725 7.98289 -0.004334 -0.000605 -0.005864 8.39297 0.00000 8.22872 -0.006229 0.000000 0.000893 3.45854 8.02780 7.96674 -0.006768 0.000000 -0.002695 6.17399 11.78754 8.21082 0.000541 -0.002046 -0.003591 6.17399 4.26806 8.21082 0.000541 0.002046 -0.003591 8.53496 13.35056 6.15833 0.025330 -0.004739 0.003305 8.53496 2.70504 6.15833 0.025330 0.004739 0.003305 3.78972 10.75128 5.93774 0.003093 0.002727 -0.000027 3.78972 5.30432 5.93774 0.003093 -0.002727 -0.000027 8.52224 13.28503 9.90423 0.016656 0.003638 0.014311 8.52224 2.77057 9.90423 0.016656 -0.003638 0.014311 3.57262 10.75918 9.81342 -0.013466 0.010042 0.039419 3.57262 5.29642 9.81342 -0.013466 -0.010042 0.039419 1.38125 8.02780 2.77104 0.001166 0.000000 0.002753 7.56160 8.02780 4.89509 0.001002 0.000000 0.007927 2.76088 14.11755 3.69283 -0.000717 0.001760 0.002042 2.76088 1.93805 3.69283 -0.000717 -0.001760 0.002042 6.44697 0.00000 2.00916 -0.004830 0.000000 0.006979 0.40256 0.00000 1.01928 0.002524 0.000000 0.004721 5.69171 5.71556 1.17103 -0.003798 -0.005826 0.004265 5.69171 10.34004 1.17103 -0.003798 0.005826 0.004265 4.77073 11.63878 6.59904 -0.004458 0.000794 -0.003552 4.77073 4.41682 6.59904 -0.004458 -0.000794 -0.003552 9.50424 12.28356 6.44674 0.017810 -0.012836 0.001360 9.50424 3.77204 6.44674 0.017810 0.012836 0.001360 7.19728 13.04350 6.66522 -0.024807 0.004531 -0.002234 7.19728 3.01210 6.66522 -0.024807 -0.004531 -0.002234 9.03073 14.68058 6.61139 -0.006535 0.004007 -0.015862 9.03073 1.37502 6.61139 -0.006535 -0.004007 -0.015862 3.94220 9.35110 6.38911 -0.000581 0.005874 -0.004565 3.94220 6.70450 6.38911 -0.000581 -0.005874 -0.004565 2.38959 11.24364 6.19223 0.003576 0.005841 0.006403 2.38959 4.81196 6.19223 0.003576 -0.005841 0.006403 8.42235 13.47468 4.63042 -0.003985 0.019995 0.025497 8.42235 2.58092 4.63042 -0.003985 -0.019995 0.025497 4.03885 10.78517 4.45878 0.001726 -0.001810 0.001087 4.03885 5.27043 4.45878 0.001726 0.001810 0.001087 1.47165 8.02780 7.13188 -0.008001 0.000000 0.004432 7.81586 10.47924 3.18141 0.015858 0.017797 0.005497 7.81586 5.57636 3.18141 0.015858 -0.017797 0.005497 2.09139 14.03638 7.11050 -0.002528 -0.003281 -0.000602 2.09139 2.01922 7.11050 -0.002528 0.003281 -0.000602 7.33651 10.12268 7.51508 0.008453 -0.000954 -0.005161 7.33651 5.93292 7.51508 0.008453 0.000954 -0.005161 0.80864 10.99619 4.01019 -0.010616 -0.000511 -0.010572 0.80864 5.05941 4.01019 -0.010616 0.000511 -0.010572 2.98404 11.99340 9.15817 0.009491 -0.005436 0.004583 2.98404 4.06220 9.15817 0.009491 0.005436 0.004583 7.74918 12.06896 9.43884 0.002564 0.005091 -0.002888 7.74918 3.98664 9.43884 0.002564 -0.005091 -0.002888 0.24563 13.24498 9.21313 -0.007427 0.003178 -0.007058 0.24563 2.81062 9.21313 -0.007427 -0.003178 -0.007058 7.77298 14.50793 9.37759 -0.001002 -0.004482 -0.011840 7.77298 1.54767 9.37759 -0.001002 0.004482 -0.011840 2.85772 9.56809 9.14469 -0.006089 -0.010980 -0.011411 2.85772 6.48751 9.14469 -0.006089 0.010980 -0.011411 5.00950 10.70401 9.42560 0.008266 -0.003609 -0.003475 5.00950 5.35159 9.42560 0.008266 0.003609 -0.003475 8.64134 13.33292 11.33839 -0.003323 -0.002289 0.013221 8.64134 2.72268 11.33839 -0.003323 0.002289 0.013221 3.36450 10.73802 11.23498 0.004770 0.001655 -0.024571 3.36450 5.31758 11.23498 0.004770 -0.001655 -0.024571 5.35952 8.02780 8.66908 0.012398 0.000000 -0.002069 6.51149 0.00000 7.33173 -0.000182 0.000000 0.000682 0.74186 0.00000 8.82337 -0.005097 0.000000 -0.010340 0.58271 2.95771 2.00544 -0.001754 0.000942 -0.004698 0.58271 13.09789 2.00544 -0.001754 -0.000942 -0.004698 5.28497 13.61574 8.71103 -0.002132 0.005028 0.005434 5.28497 2.43986 8.71103 -0.002132 -0.005028 0.005434 0.43242 10.39620 8.63806 -0.003720 0.001245 0.006877 0.43242 5.65940 8.63806 -0.003720 -0.001245 0.006877 7.27904 3.11935 2.07607 -0.001365 -0.000002 0.005227 7.27904 12.93625 2.07607 -0.001365 0.000002 0.005227 5.32790 0.00000 4.82559 0.001422 0.000000 -0.000152 0.88954 0.00000 11.40631 -0.003213 0.000000 -0.010303 1.23093 8.02780 6.19341 -0.001915 0.000000 -0.001029 0.64802 8.02780 7.64803 0.003636 0.000000 0.000907 6.96190 10.44579 2.64365 -0.006342 -0.009135 -0.009453 6.96190 5.60981 2.64365 -0.006342 0.009135 -0.009453 7.77534 9.76390 3.87778 0.001911 -0.001214 -0.004625 7.77534 6.29170 3.87778 0.001911 0.001214 -0.004625 2.38772 13.84284 6.19899 0.001028 -0.000303 0.001887 2.38772 2.21276 6.19899 0.001028 0.000303 0.001887 1.20098 14.45764 7.01347 0.002032 0.000475 0.001095 1.20098 1.59796 7.01347 0.002032 -0.000475 0.001095 8.28993 10.24759 7.73351 -0.002624 -0.002595 -0.000969 8.28993 5.80801 7.73351 -0.002624 0.002595 -0.000969 7.29501 9.68717 6.64325 0.004319 0.005425 0.004749 7.29501 6.36843 6.64325 0.004319 -0.005425 0.004749 0.80575 10.02307 3.85685 0.000083 0.001815 -0.000086 0.80575 6.03253 3.85685 0.000083 -0.001815 -0.000086 1.32002 11.15208 4.87087 0.008187 0.002588 0.010781 1.32002 4.90352 4.87087 0.008187 -0.002588 0.010781 5.48367 8.02780 9.63234 -0.004021 0.000000 0.000208 6.24274 8.02780 8.27075 -0.000502 0.000000 -0.012372 6.15943 0.00000 6.41671 0.000038 0.000000 -0.001263 0.87355 0.00000 9.82383 -0.000914 0.000000 0.008722 5.73767 0.00000 7.91906 0.000561 0.000000 0.005195 1.62503 0.00000 8.42686 0.005711 0.000000 -0.002552 1.34149 2.59939 2.57458 0.002101 -0.003174 0.000669 1.34149 13.45621 2.57458 0.002101 0.003174 0.000669 0.31081 2.14621 1.49331 -0.001871 -0.000169 -0.000920 0.31081 13.90939 1.49331 -0.001871 0.000169 -0.000920 4.49721 13.40030 9.25572 0.003021 -0.003385 -0.004867 4.49721 2.65530 9.25572 0.003021 0.003385 -0.004867 5.99888 14.05384 9.24471 -0.004120 -0.002344 -0.001397 5.99888 2.00176 9.24471 -0.004120 0.002344 -0.001397 9.52273 10.70873 9.41589 0.007801 -0.000461 -0.003200 9.52273 5.34687 9.41589 0.007801 0.000461 -0.003200 1.27344 9.92867 8.97068 -0.000056 -0.000501 -0.000414 1.27344 6.12693 8.97068 -0.000056 0.000501 -0.000414 7.10366 2.17235 1.84808 -0.000376 0.001970 0.000308 7.10366 13.88325 1.84808 -0.000376 -0.001970 0.000308 6.72017 3.71418 1.51939 -0.001920 0.000498 -0.001921 6.72017 12.34142 1.51939 -0.001920 -0.000498 -0.001921 5.68167 0.00000 3.89067 -0.005263 0.000000 0.001099 0.02931 0.00000 11.85780 -0.024231 0.000000 0.002797 4.35425 0.00000 4.73786 -0.003896 0.000000 -0.000810 1.58011 0.00000 12.08472 -0.006913 0.000000 0.006662 ----------------------------------------------------------------------------------- total drift: -0.044466 0.000000 -0.004691 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4835329540 eV energy without entropy= -680.4835329540 energy(sigma->0) = -680.48353295 d Force = 0.6110053E-04[ 0.369E-05, 0.119E-03] d Energy = 0.6774632E-04-0.665E-05 d Force =-0.6087925E+00[-0.609E+00,-0.609E+00] d Ewald =-0.6087925E+00-0.466E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.8107475E-04 (-0.4138023E-02) number of electron 559.9999996 magnetization augmentation part 34.9629289 magnetization free energy = -0.670953288227E+03 energy without entropy= -0.670953288227E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.7585508E-04 (-0.9003144E-04) number of electron 559.9999996 magnetization augmentation part 34.9629904 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0523 1.0523 free energy = -0.670953364082E+03 energy without entropy= -0.670953364082E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2854591E-05 (-0.2456020E-05) number of electron 559.9999996 magnetization augmentation part 34.9629904 magnetization free energy = -0.670953361227E+03 energy without entropy= -0.670953361227E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0896 2 -39.8057 3 -39.5864 4 -39.5864 5 -39.9286 6 -40.5861 7 -40.4880 8 -40.4880 9 -44.2069 10 -44.2069 11 -42.4141 12 -42.4141 13 -42.3463 14 -42.3776 15 -42.3172 16 -42.3172 17 -99.0831 18 -99.0831 19 -98.7305 20 -98.7305 21 -97.1080 22 -97.1080 23 -97.2334 24 -97.2334 25 -98.1491 26 -98.3631 27 -98.1898 28 -98.1898 29 -98.1026 30 -97.5055 31 -98.1207 32 -98.1207 33 -78.2755 34 -78.2755 35 -78.5346 36 -78.5346 37 -78.5226 38 -78.5226 39 -78.6969 40 -78.6969 41 -78.2787 42 -78.2787 43 -78.4089 44 -78.4089 45 -78.9817 46 -78.9817 47 -78.2562 48 -78.2562 49 -79.3967 50 -80.2930 51 -80.2930 52 -78.9276 53 -78.9276 54 -79.0018 55 -79.0018 56 -79.9856 57 -79.9856 58 -77.0419 59 -77.0419 60 -76.8843 61 -76.8843 62 -76.8371 63 -76.8371 64 -76.9936 65 -76.9936 66 -77.2242 67 -77.2242 68 -76.9511 69 -76.9511 70 -76.1857 71 -76.1857 72 -76.2982 73 -76.2982 74 -78.5424 75 -78.6511 76 -77.9808 77 -80.2123 78 -80.2123 79 -78.1378 80 -78.1378 81 -78.5528 82 -78.5528 83 -80.3661 84 -80.3661 85 -79.5868 86 -77.9164 87 -43.4508 88 -43.2305 89 -43.3084 90 -43.3084 91 -43.5190 92 -43.5190 93 -42.7872 94 -42.7872 95 -42.4327 96 -42.4327 97 -42.3823 98 -42.3823 99 -42.8898 100 -42.8898 101 -43.6346 102 -43.6346 103 -42.6447 104 -42.6447 105 -42.3591 106 -42.4967 107 -42.3629 108 -40.8447 109 -42.5927 110 -42.2775 111 -43.2252 112 -43.2252 113 -43.4021 114 -43.4021 115 -41.7105 116 -41.7105 117 -41.4545 118 -41.4545 119 -42.1791 120 -42.1791 121 -41.3601 122 -41.3601 123 -43.6879 124 -43.6879 125 -43.7818 126 -43.7818 127 -42.9172 128 -41.7037 129 -43.4610 130 -41.9952 E-fermi : -2.6594 XC(G=0): -3.8715 alpha+bet : -3.0568 Fermi energy: -2.6594038453 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7901 2.00000 2 -33.3010 2.00000 3 -33.2102 2.00000 4 -33.2102 2.00000 5 -32.6442 2.00000 6 -32.5325 2.00000 7 -32.3290 2.00000 8 -32.3285 2.00000 9 -27.5157 2.00000 10 -27.5086 2.00000 11 -27.0995 2.00000 12 -27.0912 2.00000 13 -25.5920 2.00000 14 -25.5857 2.00000 15 -25.4551 2.00000 16 -25.4495 2.00000 17 -24.9957 2.00000 18 -24.9938 2.00000 19 -24.7868 2.00000 20 -24.7838 2.00000 21 -24.7565 2.00000 22 -24.7546 2.00000 23 -24.5032 2.00000 24 -24.5015 2.00000 25 -24.2606 2.00000 26 -24.1137 2.00000 27 -23.7500 2.00000 28 -23.7197 2.00000 29 -23.6792 2.00000 30 -23.6634 2.00000 31 -23.4087 2.00000 32 -23.3557 2.00000 33 -23.3437 2.00000 34 -23.3148 2.00000 35 -23.3128 2.00000 36 -23.2682 2.00000 37 -23.2057 2.00000 38 -23.1902 2.00000 39 -23.1104 2.00000 40 -23.1031 2.00000 41 -23.0224 2.00000 42 -22.9621 2.00000 43 -22.8998 2.00000 44 -22.8820 2.00000 45 -22.8377 2.00000 46 -22.7643 2.00000 47 -22.7606 2.00000 48 -22.7441 2.00000 49 -22.7383 2.00000 50 -22.3884 2.00000 51 -21.5227 2.00000 52 -21.5114 2.00000 53 -21.4261 2.00000 54 -21.4215 2.00000 55 -21.3854 2.00000 56 -21.3646 2.00000 57 -21.3330 2.00000 58 -21.3176 2.00000 59 -21.2725 2.00000 60 -21.2618 2.00000 61 -21.2408 2.00000 62 -21.2268 2.00000 63 -17.9919 2.00000 64 -17.8915 2.00000 65 -17.8231 2.00000 66 -17.7719 2.00000 67 -17.7566 2.00000 68 -17.6724 2.00000 69 -17.6416 2.00000 70 -17.3086 2.00000 71 -17.2298 2.00000 72 -17.1731 2.00000 73 -17.1370 2.00000 74 -16.8277 2.00000 75 -16.7810 2.00000 76 -16.7537 2.00000 77 -16.7281 2.00000 78 -16.7125 2.00000 79 -16.7042 2.00000 80 -16.6401 2.00000 81 -16.6386 2.00000 82 -16.5411 2.00000 83 -16.1705 2.00000 84 -16.1598 2.00000 85 -16.0721 2.00000 86 -16.0655 2.00000 87 -16.0330 2.00000 88 -16.0147 2.00000 89 -15.8908 2.00000 90 -15.8734 2.00000 91 -15.8517 2.00000 92 -15.8433 2.00000 93 -15.8329 2.00000 94 -15.8277 2.00000 95 -13.4809 2.00000 96 -13.3243 2.00000 97 -13.1964 2.00000 98 -13.1159 2.00000 99 -12.9977 2.00000 100 -12.8206 2.00000 101 -12.6447 2.00000 102 -12.5489 2.00000 103 -12.4106 2.00000 104 -12.3612 2.00000 105 -12.2361 2.00000 106 -12.2213 2.00000 107 -12.1925 2.00000 108 -12.0501 2.00000 109 -11.8409 2.00000 110 -11.8396 2.00000 111 -11.7434 2.00000 112 -11.6773 2.00000 113 -11.6685 2.00000 114 -11.6029 2.00000 115 -11.5424 2.00000 116 -11.3446 2.00000 117 -11.3198 2.00000 118 -11.1653 2.00000 119 -11.0961 2.00000 120 -11.0260 2.00000 121 -10.9687 2.00000 122 -10.9575 2.00000 123 -10.8952 2.00000 124 -10.8515 2.00000 125 -10.7633 2.00000 126 -10.7548 2.00000 127 -10.7051 2.00000 128 -10.6619 2.00000 129 -10.5878 2.00000 130 -10.5825 2.00000 131 -10.4977 2.00000 132 -10.4106 2.00000 133 -10.3912 2.00000 134 -10.2048 2.00000 135 -10.1606 2.00000 136 -10.0985 2.00000 137 -10.0829 2.00000 138 -10.0443 2.00000 139 -9.9528 2.00000 140 -9.9227 2.00000 141 -9.6937 2.00000 142 -9.6568 2.00000 143 -9.5535 2.00000 144 -9.4197 2.00000 145 -9.3763 2.00000 146 -9.3760 2.00000 147 -9.3460 2.00000 148 -9.2817 2.00000 149 -9.2552 2.00000 150 -8.9954 2.00000 151 -8.9751 2.00000 152 -8.9156 2.00000 153 -8.9001 2.00000 154 -8.7053 2.00000 155 -8.4058 2.00000 156 -8.3700 2.00000 157 -8.3497 2.00000 158 -8.3245 2.00000 159 -8.2230 2.00000 160 -8.1720 2.00000 161 -8.0582 2.00000 162 -8.0120 2.00000 163 -7.9691 2.00000 164 -7.9062 2.00000 165 -7.8992 2.00000 166 -7.8405 2.00000 167 -7.8048 2.00000 168 -7.7731 2.00000 169 -7.7444 2.00000 170 -7.6719 2.00000 171 -7.6682 2.00000 172 -7.5822 2.00000 173 -7.5086 2.00000 174 -7.4544 2.00000 175 -7.4458 2.00000 176 -7.3336 2.00000 177 -7.3282 2.00000 178 -7.2874 2.00000 179 -7.2856 2.00000 180 -7.2438 2.00000 181 -7.2286 2.00000 182 -7.1978 2.00000 183 -7.1771 2.00000 184 -7.1081 2.00000 185 -7.0671 2.00000 186 -7.0667 2.00000 187 -7.0042 2.00000 188 -6.9840 2.00000 189 -6.9317 2.00000 190 -6.9079 2.00000 191 -6.9004 2.00000 192 -6.8360 2.00000 193 -6.7612 2.00000 194 -6.7035 2.00000 195 -6.7027 2.00000 196 -6.6449 2.00000 197 -6.6103 2.00000 198 -6.5352 2.00000 199 -6.4592 2.00000 200 -6.4455 2.00000 201 -6.4126 2.00000 202 -6.3365 2.00000 203 -6.2445 2.00000 204 -6.2202 2.00000 205 -6.1962 2.00000 206 -6.1249 2.00000 207 -6.1156 2.00000 208 -6.0884 2.00000 209 -6.0796 2.00000 210 -6.0641 2.00000 211 -6.0510 2.00000 212 -6.0197 2.00000 213 -6.0113 2.00000 214 -6.0094 2.00000 215 -6.0038 2.00000 216 -5.9690 2.00000 217 -5.9432 2.00000 218 -5.9368 2.00000 219 -5.9021 2.00000 220 -5.8865 2.00000 221 -5.8816 2.00000 222 -5.8760 2.00000 223 -5.8181 2.00000 224 -5.8046 2.00000 225 -5.7809 2.00000 226 -5.7729 2.00000 227 -5.7517 2.00000 228 -5.7336 2.00000 229 -5.6981 2.00000 230 -5.6811 2.00000 231 -5.6588 2.00000 232 -5.6426 2.00000 233 -5.6303 2.00000 234 -5.5452 2.00000 235 -5.5281 2.00000 236 -5.4661 2.00000 237 -5.4209 2.00000 238 -5.3219 2.00000 239 -5.2949 2.00000 240 -5.2633 2.00000 241 -5.2211 2.00000 242 -5.1931 2.00000 243 -5.1644 2.00000 244 -5.1546 2.00000 245 -5.1362 2.00000 246 -5.1067 2.00000 247 -5.0952 2.00000 248 -5.0859 2.00000 249 -5.0666 2.00000 250 -5.0448 2.00000 251 -5.0211 2.00000 252 -5.0159 2.00000 253 -5.0068 2.00000 254 -4.9927 2.00000 255 -4.9673 2.00000 256 -4.9324 2.00000 257 -4.8782 2.00000 258 -4.8290 2.00000 259 -4.8120 2.00000 260 -4.7884 2.00000 261 -4.7872 2.00000 262 -4.7441 2.00000 263 -4.7306 2.00000 264 -4.7058 2.00000 265 -4.6831 2.00000 266 -4.5792 2.00000 267 -4.4628 2.00000 268 -4.3193 2.00000 269 -3.9203 2.00000 270 -3.7489 2.00000 271 -3.6101 2.00000 272 -3.4714 2.00000 273 -3.1606 2.00000 274 -3.1061 2.00000 275 -3.1017 2.00000 276 -3.0747 2.00000 277 -3.0278 2.00000 278 -2.9463 2.00000 279 -2.9233 2.00000 280 -2.9031 2.00000 281 -0.5584 0.00000 282 0.2231 0.00000 283 0.2608 0.00000 284 0.6979 0.00000 285 1.1238 0.00000 286 1.1858 0.00000 287 1.2011 0.00000 288 1.3686 0.00000 289 1.4657 0.00000 290 1.5498 0.00000 291 1.7383 0.00000 292 1.7650 0.00000 293 1.8158 0.00000 294 1.8568 0.00000 295 1.9859 0.00000 296 2.0520 0.00000 297 2.0947 0.00000 298 2.1864 0.00000 299 2.2398 0.00000 300 2.2655 0.00000 301 2.3603 0.00000 302 2.3848 0.00000 303 2.4408 0.00000 304 2.4780 0.00000 305 2.5835 0.00000 306 2.6374 0.00000 307 2.7005 0.00000 308 2.7817 0.00000 309 2.7931 0.00000 310 2.8026 0.00000 311 2.8590 0.00000 312 2.8767 0.00000 313 2.9107 0.00000 314 2.9670 0.00000 315 3.0567 0.00000 316 3.0597 0.00000 317 3.1420 0.00000 318 3.1722 0.00000 319 3.1897 0.00000 320 3.1985 0.00000 321 3.2907 0.00000 322 3.2940 0.00000 323 3.3410 0.00000 324 3.3813 0.00000 325 3.4244 0.00000 326 3.4325 0.00000 327 3.5061 0.00000 328 3.5139 0.00000 329 3.5526 0.00000 330 3.5528 0.00000 331 3.6137 0.00000 332 3.6747 0.00000 333 3.6756 0.00000 334 3.7282 0.00000 335 3.7295 0.00000 336 3.7647 0.00000 337 3.7936 0.00000 338 3.8357 0.00000 339 3.8810 0.00000 340 3.8911 0.00000 341 3.9445 0.00000 342 3.9459 0.00000 343 3.9824 0.00000 344 4.0186 0.00000 345 4.0265 0.00000 346 4.0488 0.00000 347 4.0592 0.00000 348 4.0920 0.00000 349 4.1292 0.00000 350 4.1445 0.00000 351 4.1750 0.00000 352 4.1780 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7901 2.00000 2 -33.3010 2.00000 3 -33.2102 2.00000 4 -33.2102 2.00000 5 -32.6442 2.00000 6 -32.5325 2.00000 7 -32.3290 2.00000 8 -32.3285 2.00000 9 -27.5156 2.00000 10 -27.5085 2.00000 11 -27.0996 2.00000 12 -27.0913 2.00000 13 -25.5914 2.00000 14 -25.5851 2.00000 15 -25.4558 2.00000 16 -25.4501 2.00000 17 -24.9957 2.00000 18 -24.9938 2.00000 19 -24.7868 2.00000 20 -24.7838 2.00000 21 -24.7566 2.00000 22 -24.7547 2.00000 23 -24.5028 2.00000 24 -24.5011 2.00000 25 -24.2606 2.00000 26 -24.1138 2.00000 27 -23.7495 2.00000 28 -23.7192 2.00000 29 -23.6816 2.00000 30 -23.6652 2.00000 31 -23.4081 2.00000 32 -23.3547 2.00000 33 -23.3412 2.00000 34 -23.3155 2.00000 35 -23.3117 2.00000 36 -23.2677 2.00000 37 -23.2058 2.00000 38 -23.1905 2.00000 39 -23.1080 2.00000 40 -23.1019 2.00000 41 -23.0225 2.00000 42 -22.9632 2.00000 43 -22.9022 2.00000 44 -22.8835 2.00000 45 -22.8376 2.00000 46 -22.7638 2.00000 47 -22.7599 2.00000 48 -22.7450 2.00000 49 -22.7392 2.00000 50 -22.3884 2.00000 51 -21.5202 2.00000 52 -21.5091 2.00000 53 -21.4165 2.00000 54 -21.4145 2.00000 55 -21.3864 2.00000 56 -21.3623 2.00000 57 -21.3427 2.00000 58 -21.3275 2.00000 59 -21.2742 2.00000 60 -21.2637 2.00000 61 -21.2406 2.00000 62 -21.2267 2.00000 63 -17.9950 2.00000 64 -17.8915 2.00000 65 -17.8232 2.00000 66 -17.7663 2.00000 67 -17.7571 2.00000 68 -17.6837 2.00000 69 -17.6462 2.00000 70 -17.3083 2.00000 71 -17.2295 2.00000 72 -17.1429 2.00000 73 -17.1347 2.00000 74 -16.8277 2.00000 75 -16.7807 2.00000 76 -16.7537 2.00000 77 -16.7274 2.00000 78 -16.7127 2.00000 79 -16.7059 2.00000 80 -16.6390 2.00000 81 -16.6380 2.00000 82 -16.5615 2.00000 83 -16.1695 2.00000 84 -16.1604 2.00000 85 -16.0735 2.00000 86 -16.0658 2.00000 87 -16.0336 2.00000 88 -16.0146 2.00000 89 -15.8900 2.00000 90 -15.8737 2.00000 91 -15.8516 2.00000 92 -15.8414 2.00000 93 -15.8336 2.00000 94 -15.8278 2.00000 95 -13.4321 2.00000 96 -13.2738 2.00000 97 -13.1879 2.00000 98 -13.1215 2.00000 99 -13.0563 2.00000 100 -12.9026 2.00000 101 -12.6410 2.00000 102 -12.5482 2.00000 103 -12.4073 2.00000 104 -12.3589 2.00000 105 -12.2379 2.00000 106 -12.2210 2.00000 107 -12.1939 2.00000 108 -12.0476 2.00000 109 -11.8780 2.00000 110 -11.8629 2.00000 111 -11.7594 2.00000 112 -11.6648 2.00000 113 -11.6321 2.00000 114 -11.5302 2.00000 115 -11.5268 2.00000 116 -11.3338 2.00000 117 -11.3255 2.00000 118 -11.1941 2.00000 119 -11.1071 2.00000 120 -11.0663 2.00000 121 -10.9380 2.00000 122 -10.9113 2.00000 123 -10.9084 2.00000 124 -10.8529 2.00000 125 -10.7996 2.00000 126 -10.7962 2.00000 127 -10.7450 2.00000 128 -10.6573 2.00000 129 -10.5750 2.00000 130 -10.5677 2.00000 131 -10.4450 2.00000 132 -10.4128 2.00000 133 -10.3760 2.00000 134 -10.1703 2.00000 135 -10.1566 2.00000 136 -10.0945 2.00000 137 -10.0869 2.00000 138 -10.0468 2.00000 139 -9.9651 2.00000 140 -9.9182 2.00000 141 -9.7132 2.00000 142 -9.6798 2.00000 143 -9.5632 2.00000 144 -9.4215 2.00000 145 -9.4134 2.00000 146 -9.3508 2.00000 147 -9.3270 2.00000 148 -9.2806 2.00000 149 -9.1438 2.00000 150 -9.0437 2.00000 151 -8.9872 2.00000 152 -8.9550 2.00000 153 -8.8927 2.00000 154 -8.6814 2.00000 155 -8.4529 2.00000 156 -8.4110 2.00000 157 -8.3768 2.00000 158 -8.3096 2.00000 159 -8.2169 2.00000 160 -8.1687 2.00000 161 -7.9953 2.00000 162 -7.9916 2.00000 163 -7.9665 2.00000 164 -7.9611 2.00000 165 -7.9213 2.00000 166 -7.8419 2.00000 167 -7.7707 2.00000 168 -7.7654 2.00000 169 -7.7343 2.00000 170 -7.6491 2.00000 171 -7.6429 2.00000 172 -7.5696 2.00000 173 -7.4974 2.00000 174 -7.4877 2.00000 175 -7.4750 2.00000 176 -7.4116 2.00000 177 -7.3934 2.00000 178 -7.2853 2.00000 179 -7.2351 2.00000 180 -7.2160 2.00000 181 -7.1745 2.00000 182 -7.1565 2.00000 183 -7.1220 2.00000 184 -7.0833 2.00000 185 -7.0578 2.00000 186 -7.0484 2.00000 187 -7.0259 2.00000 188 -6.9409 2.00000 189 -6.9389 2.00000 190 -6.8902 2.00000 191 -6.8881 2.00000 192 -6.8227 2.00000 193 -6.8201 2.00000 194 -6.7186 2.00000 195 -6.7179 2.00000 196 -6.6908 2.00000 197 -6.6673 2.00000 198 -6.5320 2.00000 199 -6.4477 2.00000 200 -6.4153 2.00000 201 -6.3591 2.00000 202 -6.3069 2.00000 203 -6.2795 2.00000 204 -6.2218 2.00000 205 -6.1893 2.00000 206 -6.1488 2.00000 207 -6.1120 2.00000 208 -6.0787 2.00000 209 -6.0504 2.00000 210 -6.0481 2.00000 211 -6.0271 2.00000 212 -6.0258 2.00000 213 -6.0151 2.00000 214 -5.9995 2.00000 215 -5.9900 2.00000 216 -5.9893 2.00000 217 -5.9750 2.00000 218 -5.9510 2.00000 219 -5.9144 2.00000 220 -5.9134 2.00000 221 -5.8679 2.00000 222 -5.8641 2.00000 223 -5.8513 2.00000 224 -5.8038 2.00000 225 -5.7943 2.00000 226 -5.7807 2.00000 227 -5.7581 2.00000 228 -5.7444 2.00000 229 -5.7032 2.00000 230 -5.6903 2.00000 231 -5.6810 2.00000 232 -5.6303 2.00000 233 -5.6176 2.00000 234 -5.5068 2.00000 235 -5.4964 2.00000 236 -5.4621 2.00000 237 -5.4070 2.00000 238 -5.3451 2.00000 239 -5.2863 2.00000 240 -5.2777 2.00000 241 -5.2028 2.00000 242 -5.1971 2.00000 243 -5.1734 2.00000 244 -5.1618 2.00000 245 -5.1549 2.00000 246 -5.1210 2.00000 247 -5.1205 2.00000 248 -5.1019 2.00000 249 -5.0841 2.00000 250 -5.0530 2.00000 251 -5.0521 2.00000 252 -5.0188 2.00000 253 -5.0181 2.00000 254 -4.9649 2.00000 255 -4.9273 2.00000 256 -4.9204 2.00000 257 -4.8843 2.00000 258 -4.8799 2.00000 259 -4.8243 2.00000 260 -4.7987 2.00000 261 -4.7755 2.00000 262 -4.7512 2.00000 263 -4.7322 2.00000 264 -4.7101 2.00000 265 -4.6904 2.00000 266 -4.5762 2.00000 267 -4.4615 2.00000 268 -4.3218 2.00000 269 -3.8742 2.00000 270 -3.7104 2.00000 271 -3.6489 2.00000 272 -3.5102 2.00000 273 -3.1630 2.00000 274 -3.1048 2.00000 275 -3.1029 2.00000 276 -3.0794 2.00000 277 -3.0104 2.00000 278 -2.9373 2.00000 279 -2.9358 2.00000 280 -2.9132 2.00000 281 -0.0655 0.00000 282 -0.0364 0.00000 283 0.5482 0.00000 284 0.7240 0.00000 285 0.7543 0.00000 286 0.9049 0.00000 287 0.9294 0.00000 288 1.2236 0.00000 289 1.6177 0.00000 290 1.7096 0.00000 291 1.7307 0.00000 292 1.7744 0.00000 293 1.8700 0.00000 294 1.8994 0.00000 295 1.9858 0.00000 296 2.0827 0.00000 297 2.1246 0.00000 298 2.1498 0.00000 299 2.2303 0.00000 300 2.3554 0.00000 301 2.3752 0.00000 302 2.4287 0.00000 303 2.5157 0.00000 304 2.5630 0.00000 305 2.5912 0.00000 306 2.6379 0.00000 307 2.6922 0.00000 308 2.7000 0.00000 309 2.7774 0.00000 310 2.8012 0.00000 311 2.8367 0.00000 312 2.8963 0.00000 313 2.9217 0.00000 314 3.0019 0.00000 315 3.0351 0.00000 316 3.0922 0.00000 317 3.1717 0.00000 318 3.1774 0.00000 319 3.2186 0.00000 320 3.2367 0.00000 321 3.2368 0.00000 322 3.2599 0.00000 323 3.2840 0.00000 324 3.3651 0.00000 325 3.3988 0.00000 326 3.4304 0.00000 327 3.4605 0.00000 328 3.4807 0.00000 329 3.5336 0.00000 330 3.5927 0.00000 331 3.6055 0.00000 332 3.6504 0.00000 333 3.6681 0.00000 334 3.7329 0.00000 335 3.7544 0.00000 336 3.7597 0.00000 337 3.7786 0.00000 338 3.8035 0.00000 339 3.8083 0.00000 340 3.8178 0.00000 341 3.8719 0.00000 342 3.9068 0.00000 343 3.9105 0.00000 344 3.9344 0.00000 345 3.9725 0.00000 346 4.0535 0.00000 347 4.0583 0.00000 348 4.0854 0.00000 349 4.1116 0.00000 350 4.1189 0.00000 351 4.1650 0.00000 352 4.1718 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.093 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.093 -1.337 0.000 0.003 -0.002 0.000 0.003 -0.001 0.000 0.000 -18.259 -0.000 0.000 -17.960 -0.000 0.000 0.001 0.003 -0.000 -18.265 0.007 -0.000 -17.965 0.007 -0.001 -0.002 0.000 0.007 -18.257 0.000 0.007 -17.958 0.000 0.000 -17.960 -0.000 0.000 -17.659 -0.000 0.000 0.001 0.003 -0.000 -17.965 0.007 -0.000 -17.664 0.007 -0.001 -0.001 0.000 0.007 -17.958 0.000 0.007 -17.656 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.000 -0.000 0.002 0.000 0.000 0.002 0.000 0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.006 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.021 0.000 -0.048 0.021 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.195 0.000 -0.224 0.089 0.000 0.190 -0.075 0.000 0.000 -0.009 0.008 0.001 0.000 0.000 3.155 0.000 0.000 -1.142 0.000 0.000 0.056 -0.040 0.000 0.000 0.000 0.047 -0.224 0.000 2.594 0.368 0.000 -0.649 -0.296 0.000 0.000 -0.037 0.005 0.008 -0.021 0.089 0.000 0.368 3.166 0.000 -0.296 -1.134 0.000 0.000 -0.015 -0.026 -0.026 0.000 0.000 -1.142 0.000 0.000 1.140 0.000 0.000 -0.049 0.033 0.000 0.000 0.000 -0.048 0.190 0.000 -0.649 -0.296 0.000 0.713 0.226 0.000 0.000 0.029 -0.003 -0.007 0.021 -0.075 0.000 -0.296 -1.134 0.000 0.226 1.113 0.000 0.000 0.013 0.020 0.025 0.000 0.000 0.056 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.040 0.000 0.000 0.033 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.009 0.000 -0.037 -0.015 0.000 0.029 0.013 0.000 0.000 0.005 -0.001 -0.001 -0.004 0.008 0.000 0.005 -0.026 0.000 -0.003 0.020 0.000 0.000 -0.001 0.002 0.001 -0.001 0.001 0.000 0.008 -0.026 0.000 -0.007 0.025 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130474 Edisp (eV): -9.53040 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127401.11904126726.95006************ 0.00000 0.00000 713.57764 Hartree136409.40226136418.55543************ 0.00000 -0.00000 442.28557 E(xc) -2505.61562 -2509.44448 -2506.60639 0.00000 0.00000 2.14715 Local ************************254698.45084 0.00000 0.00000 -1105.87524 n-local -683.10134 -691.89097 -680.64046 -0.00000 -0.00000 -2.79957 augment 154.48891 170.06230 155.95399 -0.00000 0.00000 -2.64912 Kinetic 10156.18422 10374.57394 10178.24353 -0.00000 -0.00000 -47.11725 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.71513 -11.19210 -8.35837 -0.00000 -0.00000 0.40983 ------------------------------------------------------------------------------------- Total -5.45292 -5.70565 -3.56800 0.00000 0.00000 -0.02099 in kB -2.26683 -2.37190 -1.48325 0.00000 0.00000 -0.00872 external pressure = -2.04 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.603E+02 0.380E-11 0.134E+04 0.597E+02 -.702E-14 -.133E+04 0.584E+00 0.000E+00 -.137E+01 -.220E-02 -.344E-11 0.779E-03 -.516E+02 0.637E-12 0.874E+03 0.510E+02 0.571E-14 -.871E+03 0.550E+00 0.000E+00 -.318E+01 0.142E-02 -.338E-11 -.290E-02 0.865E+02 -.657E+02 0.666E+03 -.866E+02 0.653E+02 -.663E+03 0.107E+00 0.431E+00 -.239E+01 -.366E-03 -.162E-02 -.582E-02 0.865E+02 0.657E+02 0.666E+03 -.866E+02 -.653E+02 -.663E+03 0.107E+00 -.431E+00 -.239E+01 -.366E-03 0.162E-02 -.582E-02 -.823E+02 0.998E-12 0.774E+03 0.820E+02 0.133E-13 -.774E+03 0.326E+00 0.000E+00 -.612E+00 0.729E-03 0.656E-12 -.265E-02 -.608E+02 -.391E-11 0.134E+04 0.594E+02 0.177E-14 -.134E+04 0.130E+01 0.000E+00 -.254E+01 0.263E-02 0.980E-12 -.576E-03 -.616E+01 -.440E+02 0.135E+04 0.730E+01 0.445E+02 -.135E+04 -.105E+01 -.447E+00 -.307E+01 0.187E-02 -.505E-03 -.182E-02 -.616E+01 0.440E+02 0.135E+04 0.730E+01 -.445E+02 -.135E+04 -.105E+01 0.447E+00 -.307E+01 0.187E-02 0.505E-03 -.182E-02 -.452E+01 0.212E+02 0.230E+03 0.424E+01 -.205E+02 -.229E+03 0.288E+00 -.658E+00 -.108E+01 -.190E-03 0.373E-03 -.345E-03 -.452E+01 -.212E+02 0.230E+03 0.424E+01 0.205E+02 -.229E+03 0.288E+00 0.658E+00 -.108E+01 -.190E-03 -.373E-03 -.345E-03 -.141E+02 0.609E+01 -.130E+03 0.140E+02 -.548E+01 0.132E+03 0.720E-01 -.604E+00 -.191E+01 0.138E-04 0.971E-04 0.492E-03 -.141E+02 -.609E+01 -.130E+03 0.140E+02 0.548E+01 0.132E+03 0.720E-01 0.604E+00 -.191E+01 0.138E-04 -.971E-04 0.492E-03 0.113E+02 -.188E-12 -.151E+03 -.116E+02 -.591E-14 0.153E+03 0.304E+00 0.000E+00 -.152E+01 0.403E-03 -.352E-12 0.126E-03 0.553E+01 0.225E-12 -.135E+03 -.515E+01 0.423E-14 0.137E+03 -.393E+00 0.000E+00 -.118E+01 0.228E-03 -.440E-12 0.407E-03 -.766E+00 0.200E+02 -.151E+03 0.498E+00 -.199E+02 0.153E+03 0.258E+00 -.157E+00 -.188E+01 -.636E-04 -.492E-03 0.378E-03 -.766E+00 -.200E+02 -.151E+03 0.498E+00 0.199E+02 0.153E+03 0.258E+00 0.157E+00 -.188E+01 -.636E-04 0.492E-03 0.378E-03 0.609E+01 0.266E+02 0.791E+02 -.630E+01 -.287E+02 -.750E+02 0.222E+00 0.206E+01 -.416E+01 0.169E-02 -.135E-02 -.120E-02 0.609E+01 -.266E+02 0.791E+02 -.630E+01 0.287E+02 -.750E+02 0.222E+00 -.206E+01 -.416E+01 0.169E-02 0.135E-02 -.120E-02 -.316E+01 0.129E+02 0.109E+03 0.447E+01 -.136E+02 -.109E+03 -.130E+01 0.683E+00 -.535E+00 0.108E-02 0.279E-03 -.268E-02 -.316E+01 -.129E+02 0.109E+03 0.447E+01 0.136E+02 -.109E+03 -.130E+01 -.683E+00 -.535E+00 0.108E-02 -.279E-03 -.268E-02 0.225E+02 0.434E+02 -.858E+03 -.209E+02 -.439E+02 0.865E+03 -.162E+01 0.481E+00 -.688E+01 0.132E-02 -.911E-03 0.323E-02 0.225E+02 -.434E+02 -.858E+03 -.209E+02 0.439E+02 0.865E+03 -.162E+01 -.481E+00 -.688E+01 0.132E-02 0.911E-03 0.323E-02 -.842E+01 0.157E+02 -.845E+03 0.922E+01 -.144E+02 0.853E+03 -.839E+00 -.127E+01 -.776E+01 -.172E-02 0.990E-03 0.406E-02 -.842E+01 -.157E+02 -.845E+03 0.922E+01 0.144E+02 0.853E+03 -.839E+00 0.127E+01 -.776E+01 -.172E-02 -.990E-03 0.406E-02 0.113E+02 0.151E-12 0.866E+03 -.111E+02 0.228E-14 -.866E+03 -.159E+00 0.000E+00 0.120E+00 -.243E-03 -.957E-12 -.541E-02 -.626E+02 -.158E-11 0.288E+03 0.627E+02 0.360E-13 -.287E+03 -.119E+00 0.000E+00 -.776E+00 -.536E-02 -.283E-11 -.518E-02 -.490E+02 -.547E+02 0.622E+03 0.494E+02 0.550E+02 -.621E+03 -.335E+00 -.224E+00 -.693E+00 0.266E-02 0.126E-02 -.228E-02 -.490E+02 0.547E+02 0.622E+03 0.494E+02 -.550E+02 -.621E+03 -.335E+00 0.224E+00 -.693E+00 0.266E-02 -.126E-02 -.228E-02 0.130E+02 -.186E-11 0.100E+04 -.124E+02 0.107E-13 -.100E+04 -.619E+00 0.000E+00 0.572E+00 0.226E-03 0.619E-12 -.443E-02 0.282E+02 -.256E-11 0.110E+04 -.287E+02 -.399E-14 -.110E+04 0.567E+00 0.000E+00 0.637E+00 0.136E-02 0.119E-11 0.295E-02 0.487E+02 -.322E+02 0.110E+04 -.493E+02 0.326E+02 -.110E+04 0.529E+00 -.413E+00 0.103E+01 0.510E-03 0.626E-04 -.135E-02 0.487E+02 0.322E+02 0.110E+04 -.493E+02 -.326E+02 -.110E+04 0.529E+00 0.413E+00 0.103E+01 0.510E-03 -.626E-04 -.135E-02 -.147E+03 -.132E+03 -.143E+03 0.173E+03 0.160E+03 0.161E+03 -.264E+02 -.279E+02 -.184E+02 -.672E-02 0.496E-02 -.520E-02 -.147E+03 0.132E+03 -.143E+03 0.173E+03 -.160E+03 0.161E+03 -.264E+02 0.279E+02 -.184E+02 -.672E-02 -.496E-02 -.520E-02 -.129E+03 0.245E+03 -.302E+02 0.156E+03 -.280E+03 0.361E+02 -.273E+02 0.357E+02 -.586E+01 -.555E-02 0.180E-02 -.254E-02 -.129E+03 -.245E+03 -.302E+02 0.156E+03 0.280E+03 0.361E+02 -.273E+02 -.357E+02 -.586E+01 -.555E-02 -.180E-02 -.254E-02 0.234E+03 0.658E+02 -.131E+03 -.276E+03 -.727E+02 0.147E+03 0.424E+02 0.690E+01 -.161E+02 0.799E-02 0.399E-04 -.350E-02 0.234E+03 -.658E+02 -.131E+03 -.276E+03 0.727E+02 0.147E+03 0.424E+02 -.690E+01 -.161E+02 0.799E-02 -.399E-04 -.350E-02 -.878E+02 -.200E+03 -.842E+02 0.102E+03 0.238E+03 0.957E+02 -.139E+02 -.381E+02 -.116E+02 0.105E-02 -.474E-03 0.263E-02 -.878E+02 0.200E+03 -.842E+02 0.102E+03 -.238E+03 0.957E+02 -.139E+02 0.381E+02 -.116E+02 0.105E-02 0.474E-03 0.263E-02 -.530E+02 0.216E+03 -.560E+02 0.596E+02 -.256E+03 0.670E+02 -.657E+01 0.403E+02 -.111E+02 0.719E-02 0.189E-02 -.150E-02 -.530E+02 -.216E+03 -.560E+02 0.596E+02 0.256E+03 0.670E+02 -.657E+01 -.403E+02 -.111E+02 0.719E-02 -.189E-02 -.150E-02 0.198E+03 -.402E+02 0.110E+02 -.236E+03 0.530E+02 -.391E+01 0.371E+02 -.127E+02 -.713E+01 -.645E-03 -.437E-02 -.261E-02 0.198E+03 0.402E+02 0.110E+02 -.236E+03 -.530E+02 -.391E+01 0.371E+02 0.127E+02 -.713E+01 -.645E-03 0.437E-02 -.261E-02 0.171E+02 -.183E+02 0.611E+03 -.224E+02 0.286E+02 -.643E+03 0.534E+01 -.103E+02 0.329E+02 0.375E-02 -.247E-02 -.799E-02 0.171E+02 0.183E+02 0.611E+03 -.224E+02 -.286E+02 -.643E+03 0.534E+01 0.103E+02 0.329E+02 0.375E-02 0.247E-02 -.799E-02 -.695E+02 0.169E+02 0.654E+03 0.775E+02 -.157E+02 -.695E+03 -.797E+01 -.125E+01 0.413E+02 0.226E-02 -.358E-02 -.305E-02 -.695E+02 -.169E+02 0.654E+03 0.775E+02 0.157E+02 -.695E+03 -.797E+01 0.125E+01 0.413E+02 0.226E-02 0.358E-02 -.305E-02 0.128E+03 0.105E-11 -.170E+03 -.913E+02 0.142E-13 0.185E+03 -.366E+02 0.000E+00 -.152E+02 0.783E-02 -.147E-11 -.427E-02 -.373E+02 0.427E+02 0.631E+03 0.599E+02 -.257E+02 -.637E+03 -.226E+02 -.170E+02 0.613E+01 -.135E-01 0.473E-04 0.449E-02 -.373E+02 -.427E+02 0.631E+03 0.599E+02 0.257E+02 -.637E+03 -.226E+02 0.170E+02 0.613E+01 -.135E-01 -.473E-04 0.449E-02 -.188E+03 -.113E+03 -.224E+03 0.211E+03 0.110E+03 0.260E+03 -.227E+02 0.231E+01 -.365E+02 -.301E-02 0.149E-02 -.149E-02 -.188E+03 0.113E+03 -.224E+03 0.211E+03 -.110E+03 0.260E+03 -.227E+02 -.231E+01 -.365E+02 -.301E-02 -.149E-02 -.149E-02 -.166E+02 0.157E+03 -.307E+03 -.125E+02 -.150E+03 0.332E+03 0.292E+02 -.702E+01 -.249E+02 -.120E-01 -.102E-02 -.300E-02 -.166E+02 -.157E+03 -.307E+03 -.125E+02 0.150E+03 0.332E+03 0.292E+02 0.702E+01 -.249E+02 -.120E-01 0.102E-02 -.300E-02 0.488E+02 0.675E+02 0.539E+03 -.589E+02 -.428E+02 -.555E+03 0.101E+02 -.248E+02 0.160E+02 0.137E-02 -.136E-02 -.140E-02 0.488E+02 -.675E+02 0.539E+03 -.589E+02 0.428E+02 -.555E+03 0.101E+02 0.248E+02 0.160E+02 0.137E-02 0.136E-02 -.140E-02 0.722E+02 -.250E+03 -.645E+03 -.822E+02 0.284E+03 0.633E+03 0.100E+02 -.343E+02 0.119E+02 -.470E-02 -.818E-03 0.807E-03 0.722E+02 0.250E+03 -.645E+03 -.822E+02 -.284E+03 0.633E+03 0.100E+02 0.343E+02 0.119E+02 -.470E-02 0.818E-03 0.807E-03 0.133E+03 0.287E+03 -.751E+03 -.149E+03 -.321E+03 0.745E+03 0.161E+02 0.336E+02 0.602E+01 -.202E-02 -.371E-02 0.376E-02 0.133E+03 -.287E+03 -.751E+03 -.149E+03 0.321E+03 0.745E+03 0.161E+02 -.336E+02 0.602E+01 -.202E-02 0.371E-02 0.376E-02 -.263E+03 0.220E+02 -.655E+03 0.299E+03 -.171E+02 0.642E+03 -.361E+02 -.494E+01 0.133E+02 0.610E-02 0.180E-03 0.167E-02 -.263E+03 -.220E+02 -.655E+03 0.299E+03 0.171E+02 0.642E+03 -.361E+02 0.494E+01 0.133E+02 0.610E-02 -.180E-03 0.167E-02 0.187E+03 -.196E+03 -.719E+03 -.208E+03 0.224E+03 0.711E+03 0.210E+02 -.278E+02 0.845E+01 0.356E-03 0.310E-02 0.836E-02 0.187E+03 0.196E+03 -.719E+03 -.208E+03 -.224E+03 0.711E+03 0.210E+02 0.278E+02 0.845E+01 0.356E-03 -.310E-02 0.836E-02 0.130E+03 0.221E+03 -.658E+03 -.147E+03 -.247E+03 0.647E+03 0.168E+02 0.265E+02 0.111E+02 0.143E-03 0.127E-02 0.982E-02 0.130E+03 -.221E+03 -.658E+03 -.147E+03 0.247E+03 0.647E+03 0.168E+02 -.265E+02 0.111E+02 0.143E-03 -.127E-02 0.982E-02 -.280E+03 0.570E+02 -.751E+03 0.320E+03 -.644E+02 0.746E+03 -.402E+02 0.745E+01 0.477E+01 -.182E-02 0.121E-02 0.275E-02 -.280E+03 -.570E+02 -.751E+03 0.320E+03 0.644E+02 0.746E+03 -.402E+02 -.745E+01 0.477E+01 -.182E-02 -.121E-02 0.275E-02 0.154E+01 0.487E+02 -.125E+04 0.290E+01 -.473E+02 0.131E+04 -.446E+01 -.138E+01 -.531E+02 0.104E-02 -.531E-02 -.143E-02 0.154E+01 -.487E+02 -.125E+04 0.290E+01 0.473E+02 0.131E+04 -.446E+01 0.138E+01 -.531E+02 0.104E-02 0.531E-02 -.143E-02 0.350E+02 0.200E+02 -.125E+04 -.427E+02 -.208E+02 0.130E+04 0.773E+01 0.783E+00 -.536E+02 -.476E-02 0.819E-02 0.967E-02 0.350E+02 -.200E+02 -.125E+04 -.427E+02 0.208E+02 0.130E+04 0.773E+01 -.783E+00 -.536E+02 -.476E-02 -.819E-02 0.967E-02 -.126E+03 -.878E-12 -.585E+03 0.949E+02 -.293E-14 0.567E+03 0.315E+02 0.000E+00 0.180E+02 -.443E-02 -.177E-11 0.182E-01 0.138E+03 -.807E-12 -.260E+03 -.103E+03 0.256E-14 0.268E+03 -.356E+02 0.000E+00 -.834E+01 0.614E-03 -.888E-12 -.133E-02 -.147E+03 0.150E-11 -.569E+03 0.117E+03 0.202E-13 0.558E+03 0.303E+02 0.000E+00 0.111E+02 0.236E-02 -.113E-11 0.283E-02 -.129E+01 -.645E+02 0.901E+03 -.690E+01 0.968E+02 -.907E+03 0.820E+01 -.324E+02 0.574E+01 0.309E-02 0.612E-03 0.259E-02 -.129E+01 0.645E+02 0.901E+03 -.690E+01 -.968E+02 -.907E+03 0.820E+01 0.324E+02 0.574E+01 0.309E-02 -.612E-03 0.259E-02 0.122E+03 -.130E+03 -.567E+03 -.121E+03 0.128E+03 0.529E+03 -.113E+01 0.116E+01 0.383E+02 -.326E-03 0.528E-02 0.254E-02 0.122E+03 0.130E+03 -.567E+03 -.121E+03 -.128E+03 0.529E+03 -.113E+01 -.116E+01 0.383E+02 -.326E-03 -.528E-02 0.254E-02 0.100E+03 0.165E+03 -.546E+03 -.108E+03 -.166E+03 0.511E+03 0.805E+01 0.111E+01 0.353E+02 -.993E-03 -.338E-02 -.189E-02 0.100E+03 -.165E+03 -.546E+03 -.108E+03 0.166E+03 0.511E+03 0.805E+01 -.111E+01 0.353E+02 -.993E-03 0.338E-02 -.189E-02 0.153E+02 0.612E+01 0.861E+03 0.556E+01 0.365E+01 -.837E+03 -.209E+02 -.975E+01 -.240E+02 0.234E-03 -.222E-02 -.781E-02 0.153E+02 -.612E+01 0.861E+03 0.556E+01 -.365E+01 -.837E+03 -.209E+02 0.975E+01 -.240E+02 0.234E-03 0.222E-02 -.781E-02 0.614E+02 -.101E-11 0.273E+03 -.384E+02 0.138E-13 -.241E+03 -.229E+02 0.000E+00 -.320E+02 0.603E-02 0.153E-11 -.905E-02 -.135E+03 -.639E-13 -.949E+03 0.141E+03 -.916E-14 0.910E+03 -.532E+01 0.000E+00 0.395E+02 0.281E-01 -.103E-11 0.102E-01 0.420E+02 0.558E-13 0.870E+02 -.439E+02 0.759E-15 -.953E+02 0.191E+01 0.000E+00 0.828E+01 0.698E-03 -.284E-12 -.126E-03 0.892E+02 -.179E-12 -.933E+02 -.963E+02 0.817E-14 0.980E+02 0.705E+01 0.000E+00 -.471E+01 -.522E-05 -.253E-12 0.163E-03 0.540E+02 0.919E+01 0.149E+03 -.598E+02 -.933E+01 -.153E+03 0.582E+01 0.113E+00 0.371E+01 -.599E-03 -.671E-04 0.192E-03 0.540E+02 -.919E+01 0.149E+03 -.598E+02 0.933E+01 -.153E+03 0.582E+01 -.113E+00 0.371E+01 -.599E-03 0.671E-04 0.192E-03 -.904E+00 0.526E+02 0.310E+02 0.705E+00 -.578E+02 -.258E+02 0.179E+00 0.520E+01 -.519E+01 -.954E-03 0.264E-04 -.655E-04 -.904E+00 -.526E+02 0.310E+02 0.705E+00 0.578E+02 -.258E+02 0.179E+00 -.520E+01 -.519E+01 -.954E-03 -.264E-04 -.655E-04 -.417E+02 -.664E+01 0.732E+02 0.444E+02 0.497E+01 -.808E+02 -.270E+01 0.170E+01 0.758E+01 -.104E-03 0.206E-03 -.427E-03 -.417E+02 0.664E+01 0.732E+02 0.444E+02 -.497E+01 -.808E+02 -.270E+01 -.170E+01 0.758E+01 -.104E-03 -.206E-03 -.427E-03 0.203E+02 -.445E+02 -.191E+02 -.274E+02 0.479E+02 0.186E+02 0.706E+01 -.338E+01 0.487E+00 -.103E-03 -.814E-04 -.170E-03 0.203E+02 0.445E+02 -.191E+02 -.274E+02 -.479E+02 0.186E+02 0.706E+01 0.338E+01 0.487E+00 -.103E-03 0.814E-04 -.170E-03 -.625E+02 0.263E+02 -.692E+02 0.702E+02 -.253E+02 0.712E+02 -.771E+01 -.111E+01 -.200E+01 0.525E-04 -.300E-04 -.275E-04 -.625E+02 -.263E+02 -.692E+02 0.702E+02 0.253E+02 0.712E+02 -.771E+01 0.111E+01 -.200E+01 0.525E-04 0.300E-04 -.275E-04 -.582E+01 0.508E+02 0.533E+02 0.531E+01 -.546E+02 -.607E+02 0.540E+00 0.374E+01 0.735E+01 -.106E-02 0.575E-04 -.112E-03 -.582E+01 -.508E+02 0.533E+02 0.531E+01 0.546E+02 -.607E+02 0.540E+00 -.374E+01 0.735E+01 -.106E-02 -.575E-04 -.112E-03 0.848E+01 0.886E+02 0.974E+02 -.854E+01 -.965E+02 -.987E+02 0.715E-01 0.787E+01 0.132E+01 0.794E-04 0.116E-03 -.311E-03 0.848E+01 -.886E+02 0.974E+02 -.854E+01 0.965E+02 -.987E+02 0.715E-01 -.787E+01 0.132E+01 0.794E-04 -.116E-03 -.311E-03 -.151E+02 0.259E+01 0.138E+02 0.186E+02 -.137E+01 -.778E+01 -.348E+01 -.124E+01 -.599E+01 0.495E-04 -.108E-03 -.253E-03 -.151E+02 -.259E+01 0.138E+02 0.186E+02 0.137E+01 -.778E+01 -.348E+01 0.124E+01 -.599E+01 0.495E-04 0.108E-03 -.253E-03 -.362E+02 0.692E-12 -.217E+03 0.372E+02 -.383E-14 0.226E+03 -.907E+00 0.000E+00 -.848E+01 -.541E-03 -.351E-12 0.689E-03 -.931E+02 -.639E-13 -.532E+02 0.101E+03 -.153E-14 0.496E+02 -.773E+01 0.000E+00 0.364E+01 0.251E-03 -.369E-12 0.103E-02 0.440E+02 -.814E-13 0.526E+02 -.468E+02 -.344E-14 -.602E+02 0.278E+01 0.000E+00 0.761E+01 0.147E-03 0.956E-13 -.343E-03 -.391E+02 -.730E-12 -.180E+03 0.400E+02 0.408E-15 0.187E+03 -.801E+00 0.000E+00 -.696E+01 0.717E-03 -.154E-12 -.324E-04 0.932E+02 -.828E-12 -.116E+03 -.999E+02 -.348E-14 0.121E+03 0.664E+01 0.000E+00 -.525E+01 -.176E-03 0.526E-13 0.798E-04 -.106E+03 0.443E-13 -.559E+02 0.114E+03 0.148E-14 0.524E+02 -.774E+01 0.000E+00 0.352E+01 -.904E-04 -.510E-13 0.169E-03 -.506E+02 0.220E+02 0.967E+02 0.557E+02 -.244E+02 -.929E+02 -.508E+01 0.234E+01 -.381E+01 0.129E-04 0.591E-04 -.235E-03 -.506E+02 -.220E+02 0.967E+02 0.557E+02 0.244E+02 -.929E+02 -.508E+01 -.234E+01 -.381E+01 0.129E-04 -.591E-04 -.235E-03 0.200E+02 0.491E+02 0.193E+03 -.221E+02 -.552E+02 -.197E+03 0.210E+01 0.611E+01 0.398E+01 0.114E-03 -.220E-03 0.505E-04 0.200E+02 -.491E+02 0.193E+03 -.221E+02 0.552E+02 -.197E+03 0.210E+01 -.611E+01 0.398E+01 0.114E-03 0.220E-03 0.505E-04 0.628E+02 -.194E+02 -.164E+03 -.695E+02 0.176E+02 0.168E+03 0.670E+01 0.188E+01 -.428E+01 -.142E-03 0.332E-03 0.600E-03 0.628E+02 0.194E+02 -.164E+03 -.695E+02 -.176E+02 0.168E+03 0.670E+01 -.188E+01 -.428E+01 -.142E-03 -.332E-03 0.600E-03 -.917E+01 -.469E+02 -.163E+03 0.149E+02 0.503E+02 0.167E+03 -.571E+01 -.345E+01 -.394E+01 -.184E-03 0.285E-03 0.487E-03 -.917E+01 0.469E+02 -.163E+03 0.149E+02 -.503E+02 0.167E+03 -.571E+01 0.345E+01 -.394E+01 -.184E-03 -.285E-03 0.487E-03 0.432E+02 0.151E+02 -.192E+03 -.476E+02 -.125E+02 0.198E+03 0.442E+01 -.267E+01 -.636E+01 -.453E-04 -.151E-03 0.349E-03 0.432E+02 -.151E+02 -.192E+03 -.476E+02 0.125E+02 0.198E+03 0.442E+01 0.267E+01 -.636E+01 -.453E-04 0.151E-03 0.349E-03 -.116E+02 0.500E+02 -.132E+03 0.172E+02 -.531E+02 0.134E+03 -.559E+01 0.318E+01 -.208E+01 -.230E-03 -.126E-03 0.450E-03 -.116E+02 -.500E+02 -.132E+03 0.172E+02 0.531E+02 0.134E+03 -.559E+01 -.318E+01 -.208E+01 -.230E-03 0.126E-03 0.450E-03 0.177E+02 0.695E+02 0.167E+03 -.190E+02 -.771E+02 -.169E+03 0.127E+01 0.756E+01 0.168E+01 -.292E-04 -.782E-04 -.491E-03 0.177E+02 -.695E+02 0.167E+03 -.190E+02 0.771E+02 -.169E+03 0.127E+01 -.756E+01 0.168E+01 -.292E-04 0.782E-04 -.491E-03 0.457E+02 -.368E+02 0.197E+03 -.501E+02 0.417E+02 -.202E+03 0.439E+01 -.488E+01 0.436E+01 0.815E-06 -.111E-03 -.421E-03 0.457E+02 0.368E+02 0.197E+03 -.501E+02 -.417E+02 -.202E+03 0.439E+01 0.488E+01 0.436E+01 0.815E-06 0.111E-03 -.421E-03 -.170E+02 -.618E-12 0.146E+03 0.198E+02 -.355E-14 -.153E+03 -.277E+01 0.000E+00 0.677E+01 0.140E-03 0.758E-13 -.438E-03 0.657E+02 0.928E-12 -.205E+03 -.733E+02 -.424E-14 0.208E+03 0.762E+01 0.000E+00 -.372E+01 0.164E-02 -.261E-12 0.143E-02 0.848E+02 0.358E-12 0.519E+02 -.931E+02 -.189E-14 -.524E+02 0.823E+01 0.000E+00 0.558E+00 -.180E-03 0.137E-12 -.983E-03 -.795E+02 0.850E-13 -.212E+03 0.857E+02 0.244E-14 0.217E+03 -.621E+01 0.000E+00 -.583E+01 0.152E-02 -.896E-13 -.540E-03 ----------------------------------------------------------------------------------------------- 0.671E+02 -.103E-09 0.129E+03 -.355E-12 0.376E-12 0.358E-11 -.671E+02 0.000E+00 -.129E+03 0.821E-02 0.298E-10 -.338E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.95538 8.02780 1.52903 0.003963 0.000000 -0.004267 4.46198 8.02780 4.07105 0.001776 0.000000 -0.004904 5.58523 13.20496 4.57305 -0.002490 -0.002080 0.004430 5.58523 2.85064 4.57305 -0.002490 0.002080 0.004430 0.01939 0.00000 4.20193 -0.001396 0.000000 -0.002604 3.40762 0.00000 1.34779 -0.001890 0.000000 -0.000824 2.87313 4.94920 2.17954 0.001950 0.003173 -0.003613 2.87313 11.10640 2.17954 0.001950 -0.003173 -0.003613 8.87536 12.17433 3.26126 -0.001229 -0.017090 -0.009172 8.87536 3.88127 3.26126 -0.001229 0.017090 -0.009172 1.40163 12.19841 7.98298 -0.001512 0.000004 -0.004741 1.40163 3.85719 7.98298 -0.001512 -0.000004 -0.004741 8.39304 0.00000 8.22870 -0.006835 0.000000 0.000381 3.45852 8.02780 7.96654 -0.007734 0.000000 -0.002307 6.17408 11.78731 8.21088 0.002378 -0.001151 -0.004221 6.17408 4.26829 8.21088 0.002378 0.001151 -0.004221 8.53532 13.35047 6.15832 -0.000092 -0.004227 0.009519 8.53532 2.70513 6.15832 -0.000092 0.004227 0.009519 3.78989 10.75119 5.93762 -0.005328 0.007833 0.009902 3.78989 5.30441 5.93762 -0.005328 -0.007833 0.009902 8.52235 13.28514 9.90435 0.009114 0.002154 0.010913 8.52235 2.77046 9.90435 0.009114 -0.002154 0.010913 3.57275 10.75896 9.81364 -0.016068 0.015325 0.014426 3.57275 5.29664 9.81364 -0.016068 -0.015325 0.014426 1.38134 8.02780 2.77133 0.001050 0.000000 0.002118 7.56191 8.02780 4.89528 0.000533 0.000000 0.006610 2.76070 14.11749 3.69283 -0.000816 0.001867 0.001951 2.76070 1.93811 3.69283 -0.000816 -0.001867 0.001951 6.44685 0.00000 2.00945 -0.005571 0.000000 0.007698 0.40241 0.00000 1.01898 0.002602 0.000000 0.005234 5.69166 5.71557 1.17109 -0.003312 -0.005794 0.004530 5.69166 10.34003 1.17109 -0.003312 0.005794 0.004530 4.77101 11.63847 6.59917 -0.006408 -0.001292 -0.006958 4.77101 4.41713 6.59917 -0.006408 0.001292 -0.006958 9.50454 12.28349 6.44680 0.017687 -0.012272 0.000962 9.50454 3.77211 6.44680 0.017687 0.012272 0.000962 7.19715 13.04350 6.66524 -0.006216 0.006100 -0.007039 7.19715 3.01210 6.66524 -0.006216 -0.006100 -0.007039 9.03080 14.68063 6.61121 -0.003861 0.003354 -0.013359 9.03080 1.37497 6.61121 -0.003861 -0.003354 -0.013359 3.94193 9.35100 6.38904 0.000848 0.005732 -0.007104 3.94193 6.70460 6.38904 0.000848 -0.005732 -0.007104 2.38970 11.24386 6.19228 0.008997 0.003943 0.003788 2.38970 4.81174 6.19228 0.008997 -0.003943 0.003788 8.42224 13.47474 4.63057 -0.000765 0.015647 0.018962 8.42224 2.58086 4.63057 -0.000765 -0.015647 0.018962 4.03882 10.78531 4.45876 0.003514 -0.002663 -0.001047 4.03882 5.27029 4.45876 0.003514 0.002663 -0.001047 1.47129 8.02780 7.13205 -0.004693 0.000000 0.000688 7.81630 10.47917 3.18112 0.007152 0.013069 0.001714 7.81630 5.57643 3.18112 0.007152 -0.013069 0.001714 2.09149 14.03633 7.11059 -0.004737 -0.001685 -0.000009 2.09149 2.01927 7.11059 -0.004737 0.001685 -0.000009 7.33705 10.12270 7.51520 0.016110 -0.000936 -0.003402 7.33705 5.93290 7.51520 0.016110 0.000936 -0.003402 0.80860 10.99629 4.01023 -0.007798 0.000132 -0.006695 0.80860 5.05931 4.01023 -0.007798 -0.000132 -0.006695 2.98421 11.99338 9.15830 0.010427 -0.008743 0.007569 2.98421 4.06222 9.15830 0.010427 0.008743 0.007569 7.74931 12.06907 9.43884 0.002279 0.003764 -0.000557 7.74931 3.98653 9.43884 0.002279 -0.003764 -0.000557 0.24551 13.24495 9.21313 -0.000629 0.003765 -0.007307 0.24551 2.81065 9.21313 -0.000629 -0.003765 -0.007307 7.77301 14.50783 9.37735 -0.000448 -0.002637 -0.009077 7.77301 1.54777 9.37735 -0.000448 0.002637 -0.009077 2.85774 9.56807 9.14442 -0.004676 -0.009709 -0.008760 2.85774 6.48753 9.14442 -0.004676 0.009709 -0.008760 5.00958 10.70388 9.42563 0.009452 -0.004881 -0.002540 5.00958 5.35172 9.42563 0.009452 0.004881 -0.002540 8.64133 13.33315 11.33852 -0.002724 -0.001417 0.011976 8.64133 2.72245 11.33852 -0.002724 0.001417 0.011976 3.36466 10.73764 11.23481 0.001731 -0.000185 -0.005287 3.36466 5.31796 11.23481 0.001731 0.000185 -0.005287 5.35967 8.02780 8.66845 0.010214 0.000000 -0.000161 6.51144 0.00000 7.33176 -0.002684 0.000000 -0.001244 0.74184 0.00000 8.82335 0.000427 0.000000 -0.004179 0.58258 2.95766 2.00529 -0.002260 0.001519 -0.004695 0.58258 13.09794 2.00529 -0.002260 -0.001519 -0.004695 5.28492 13.61546 8.71095 -0.006387 0.001636 0.000551 5.28492 2.44014 8.71095 -0.006387 -0.001636 0.000551 0.43251 10.39636 8.63821 -0.002132 0.000897 0.005807 0.43251 5.65924 8.63821 -0.002132 -0.000897 0.005807 7.27892 3.11940 2.07635 -0.007630 -0.003001 -0.000879 7.27892 12.93620 2.07635 -0.007630 0.003001 -0.000879 5.32761 0.00000 4.82585 0.002414 0.000000 -0.001507 0.88831 0.00000 11.40604 -0.019298 0.000000 0.001048 1.23029 8.02780 6.19359 -0.001851 0.000000 0.001436 0.64792 8.02780 7.64847 0.000421 0.000000 0.001998 6.96203 10.44562 2.64343 -0.000232 -0.008128 -0.006605 6.96203 5.60998 2.64343 -0.000232 0.008128 -0.006605 7.77573 9.76376 3.87746 0.002766 -0.000380 -0.004806 7.77573 6.29184 3.87746 0.002766 0.000380 -0.004806 2.38765 13.84273 6.19906 0.001807 -0.000857 0.000736 2.38765 2.21287 6.19906 0.001807 0.000857 0.000736 1.20112 14.45775 7.01355 0.003336 -0.000004 0.001704 1.20112 1.59785 7.01355 0.003336 0.000004 0.001704 8.29055 10.24791 7.73383 -0.008943 -0.003575 -0.001845 8.29055 5.80769 7.73383 -0.008943 0.003575 -0.001845 7.29599 9.68748 6.64321 0.003937 0.005232 0.004439 7.29599 6.36812 6.64321 0.003937 -0.005232 0.004439 0.80580 10.02316 3.85693 0.000077 0.002081 0.000074 0.80580 6.03244 3.85693 0.000077 -0.002081 0.000074 1.32004 11.15228 4.87104 0.006581 0.001671 0.007121 1.32004 4.90332 4.87104 0.006581 -0.001671 0.007121 5.48394 8.02780 9.63172 -0.003415 0.000000 -0.001771 6.24275 8.02780 8.26991 0.001482 0.000000 -0.012674 6.15923 0.00000 6.41671 0.001264 0.000000 0.002298 0.87332 0.00000 9.82415 -0.001925 0.000000 0.000023 5.73766 0.00000 7.91922 0.002154 0.000000 0.003772 1.62519 0.00000 8.42699 0.001261 0.000000 -0.000261 1.34138 2.59939 2.57443 0.001598 -0.003382 0.000251 1.34138 13.45621 2.57443 0.001598 0.003382 0.000251 0.31060 2.14618 1.49315 -0.001440 -0.000001 -0.000466 0.31060 13.90942 1.49315 -0.001440 0.000001 -0.000466 4.49715 13.39982 9.25547 0.000939 -0.003728 -0.003681 4.49715 2.65578 9.25547 0.000939 0.003728 -0.003681 5.99858 14.05351 9.24460 0.001461 0.001414 0.003109 5.99858 2.00209 9.24460 0.001461 -0.001414 0.003109 9.52301 10.70885 9.41611 0.006309 0.000440 -0.001138 9.52301 5.34675 9.41611 0.006309 -0.000440 -0.001138 1.27350 9.92864 8.97066 0.000562 -0.000067 -0.000684 1.27350 6.12696 8.97066 0.000562 0.000067 -0.000684 7.10336 2.17227 1.84833 0.001406 0.007785 0.002222 7.10336 13.88333 1.84833 0.001406 -0.007785 0.002222 6.71995 3.71420 1.51947 0.001814 -0.002506 0.001983 6.71995 12.34140 1.51947 0.001814 0.002506 0.001983 5.68140 0.00000 3.89092 -0.005251 0.000000 0.001659 0.02747 0.00000 11.85731 -0.006112 0.000000 -0.007614 4.35399 0.00000 4.73806 -0.004923 0.000000 -0.000643 1.57843 0.00000 12.08500 -0.008176 0.000000 0.004091 ----------------------------------------------------------------------------------- total drift: -0.042895 -0.000000 -0.000504 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4837606981 eV energy without entropy= -680.4837606981 energy(sigma->0) = -680.48376070 d Force = 0.2200712E-03[ 0.174E-03, 0.266E-03] d Energy = 0.2277441E-03-0.767E-05 d Force =-0.5874134E+00[-0.587E+00,-0.588E+00] d Ewald =-0.5874136E+00 0.149E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000228 1 .order -0.000220 -0.000266 -0.000174 (g-gl).g = 0.904E-03 g.g = 0.105E-02 gl.gl = 0.134E-02 g(Force) = 0.105E-02 g(Stress)= 0.000E+00 ortho = 0.192E-04 gamma = 0.67554 trial = 0.25048 opt step = 0.72021 (harmonic = 0.72021) maximal distance =0.00283517 next E = -680.483916 (d E = -0.00038) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.2266853E-03 (-0.1459962E-01) number of electron 559.9999995 magnetization augmentation part 34.9621922 magnetization free energy = -0.670953137397E+03 energy without entropy= -0.670953137397E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2667495E-03 (-0.3193192E-03) number of electron 559.9999995 magnetization augmentation part 34.9622865 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0662 1.0662 free energy = -0.670953404146E+03 energy without entropy= -0.670953404146E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1627936E-04 (-0.9308363E-05) number of electron 559.9999995 magnetization augmentation part 34.9621477 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4464 1.0335 1.8593 free energy = -0.670953387867E+03 energy without entropy= -0.670953387867E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4568501E-06 (-0.5576019E-05) number of electron 559.9999995 magnetization augmentation part 34.9621477 magnetization free energy = -0.670953388324E+03 energy without entropy= -0.670953388324E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0907 2 -39.8067 3 -39.5848 4 -39.5848 5 -39.9277 6 -40.5864 7 -40.4882 8 -40.4882 9 -44.2060 10 -44.2060 11 -42.4127 12 -42.4127 13 -42.3439 14 -42.3755 15 -42.3142 16 -42.3142 17 -99.0815 18 -99.0815 19 -98.7299 20 -98.7299 21 -97.1063 22 -97.1063 23 -97.2330 24 -97.2330 25 -98.1484 26 -98.3622 27 -98.1894 28 -98.1894 29 -98.1037 30 -97.5053 31 -98.1226 32 -98.1226 33 -78.2741 34 -78.2741 35 -78.5354 36 -78.5354 37 -78.5149 38 -78.5149 39 -78.6956 40 -78.6956 41 -78.2779 42 -78.2779 43 -78.4057 44 -78.4057 45 -78.9813 46 -78.9813 47 -78.2581 48 -78.2581 49 -79.3950 50 -80.2923 51 -80.2923 52 -78.9261 53 -78.9261 54 -78.9995 55 -78.9995 56 -79.9836 57 -79.9836 58 -77.0396 59 -77.0396 60 -76.8815 61 -76.8815 62 -76.8375 63 -76.8375 64 -76.9907 65 -76.9907 66 -77.2214 67 -77.2214 68 -76.9492 69 -76.9492 70 -76.1851 71 -76.1851 72 -76.3049 73 -76.3049 74 -78.5411 75 -78.6479 76 -77.9777 77 -80.2117 78 -80.2117 79 -78.1358 80 -78.1358 81 -78.5523 82 -78.5523 83 -80.3656 84 -80.3656 85 -79.5861 86 -77.9171 87 -43.4480 88 -43.2300 89 -43.3045 90 -43.3045 91 -43.5184 92 -43.5184 93 -42.7867 94 -42.7867 95 -42.4311 96 -42.4311 97 -42.3749 98 -42.3749 99 -42.8878 100 -42.8878 101 -43.6329 102 -43.6329 103 -42.6393 104 -42.6393 105 -42.3589 106 -42.4959 107 -42.3582 108 -40.8365 109 -42.5890 110 -42.2729 111 -43.2247 112 -43.2247 113 -43.4014 114 -43.4014 115 -41.7084 116 -41.7084 117 -41.4578 118 -41.4578 119 -42.1799 120 -42.1799 121 -41.3592 122 -41.3592 123 -43.6845 124 -43.6845 125 -43.7787 126 -43.7787 127 -42.9175 128 -41.6931 129 -43.4606 130 -41.9961 E-fermi : -2.6570 XC(G=0): -3.8638 alpha+bet : -3.0568 Fermi energy: -2.6569648346 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7912 2.00000 2 -33.3012 2.00000 3 -33.2105 2.00000 4 -33.2104 2.00000 5 -32.6433 2.00000 6 -32.5334 2.00000 7 -32.3274 2.00000 8 -32.3269 2.00000 9 -27.5117 2.00000 10 -27.5046 2.00000 11 -27.0980 2.00000 12 -27.0897 2.00000 13 -25.5927 2.00000 14 -25.5863 2.00000 15 -25.4546 2.00000 16 -25.4489 2.00000 17 -24.9936 2.00000 18 -24.9916 2.00000 19 -24.7852 2.00000 20 -24.7822 2.00000 21 -24.7549 2.00000 22 -24.7530 2.00000 23 -24.5003 2.00000 24 -24.4986 2.00000 25 -24.2602 2.00000 26 -24.1120 2.00000 27 -23.7479 2.00000 28 -23.7177 2.00000 29 -23.6758 2.00000 30 -23.6599 2.00000 31 -23.4064 2.00000 32 -23.3481 2.00000 33 -23.3378 2.00000 34 -23.3128 2.00000 35 -23.3113 2.00000 36 -23.2671 2.00000 37 -23.2040 2.00000 38 -23.1891 2.00000 39 -23.1103 2.00000 40 -23.1030 2.00000 41 -23.0212 2.00000 42 -22.9606 2.00000 43 -22.8957 2.00000 44 -22.8775 2.00000 45 -22.8336 2.00000 46 -22.7656 2.00000 47 -22.7620 2.00000 48 -22.7450 2.00000 49 -22.7386 2.00000 50 -22.3836 2.00000 51 -21.5210 2.00000 52 -21.5101 2.00000 53 -21.4252 2.00000 54 -21.4227 2.00000 55 -21.3905 2.00000 56 -21.3676 2.00000 57 -21.3321 2.00000 58 -21.3172 2.00000 59 -21.2696 2.00000 60 -21.2584 2.00000 61 -21.2400 2.00000 62 -21.2258 2.00000 63 -17.9907 2.00000 64 -17.8911 2.00000 65 -17.8228 2.00000 66 -17.7732 2.00000 67 -17.7582 2.00000 68 -17.6732 2.00000 69 -17.6412 2.00000 70 -17.3097 2.00000 71 -17.2309 2.00000 72 -17.1731 2.00000 73 -17.1380 2.00000 74 -16.8279 2.00000 75 -16.7812 2.00000 76 -16.7539 2.00000 77 -16.7284 2.00000 78 -16.7128 2.00000 79 -16.7045 2.00000 80 -16.6403 2.00000 81 -16.6388 2.00000 82 -16.5413 2.00000 83 -16.1695 2.00000 84 -16.1589 2.00000 85 -16.0713 2.00000 86 -16.0663 2.00000 87 -16.0338 2.00000 88 -16.0157 2.00000 89 -15.8893 2.00000 90 -15.8719 2.00000 91 -15.8501 2.00000 92 -15.8415 2.00000 93 -15.8312 2.00000 94 -15.8263 2.00000 95 -13.4794 2.00000 96 -13.3226 2.00000 97 -13.1932 2.00000 98 -13.1131 2.00000 99 -12.9961 2.00000 100 -12.8187 2.00000 101 -12.6412 2.00000 102 -12.5456 2.00000 103 -12.4103 2.00000 104 -12.3605 2.00000 105 -12.2340 2.00000 106 -12.2192 2.00000 107 -12.1915 2.00000 108 -12.0495 2.00000 109 -11.8384 2.00000 110 -11.8377 2.00000 111 -11.7417 2.00000 112 -11.6752 2.00000 113 -11.6666 2.00000 114 -11.6000 2.00000 115 -11.5403 2.00000 116 -11.3425 2.00000 117 -11.3172 2.00000 118 -11.1647 2.00000 119 -11.0942 2.00000 120 -11.0246 2.00000 121 -10.9673 2.00000 122 -10.9567 2.00000 123 -10.8944 2.00000 124 -10.8492 2.00000 125 -10.7613 2.00000 126 -10.7531 2.00000 127 -10.7038 2.00000 128 -10.6612 2.00000 129 -10.5869 2.00000 130 -10.5820 2.00000 131 -10.4965 2.00000 132 -10.4087 2.00000 133 -10.3861 2.00000 134 -10.2036 2.00000 135 -10.1598 2.00000 136 -10.0971 2.00000 137 -10.0816 2.00000 138 -10.0437 2.00000 139 -9.9523 2.00000 140 -9.9217 2.00000 141 -9.6938 2.00000 142 -9.6566 2.00000 143 -9.5520 2.00000 144 -9.4187 2.00000 145 -9.3750 2.00000 146 -9.3747 2.00000 147 -9.3451 2.00000 148 -9.2797 2.00000 149 -9.2540 2.00000 150 -8.9940 2.00000 151 -8.9738 2.00000 152 -8.9147 2.00000 153 -8.8992 2.00000 154 -8.7030 2.00000 155 -8.4047 2.00000 156 -8.3682 2.00000 157 -8.3487 2.00000 158 -8.3234 2.00000 159 -8.2209 2.00000 160 -8.1710 2.00000 161 -8.0570 2.00000 162 -8.0110 2.00000 163 -7.9671 2.00000 164 -7.9052 2.00000 165 -7.8982 2.00000 166 -7.8390 2.00000 167 -7.8038 2.00000 168 -7.7724 2.00000 169 -7.7428 2.00000 170 -7.6711 2.00000 171 -7.6676 2.00000 172 -7.5818 2.00000 173 -7.5080 2.00000 174 -7.4535 2.00000 175 -7.4448 2.00000 176 -7.3316 2.00000 177 -7.3261 2.00000 178 -7.2848 2.00000 179 -7.2835 2.00000 180 -7.2419 2.00000 181 -7.2266 2.00000 182 -7.1961 2.00000 183 -7.1760 2.00000 184 -7.1068 2.00000 185 -7.0654 2.00000 186 -7.0647 2.00000 187 -7.0025 2.00000 188 -6.9820 2.00000 189 -6.9309 2.00000 190 -6.9067 2.00000 191 -6.8980 2.00000 192 -6.8347 2.00000 193 -6.7604 2.00000 194 -6.7026 2.00000 195 -6.7006 2.00000 196 -6.6438 2.00000 197 -6.6084 2.00000 198 -6.5339 2.00000 199 -6.4579 2.00000 200 -6.4443 2.00000 201 -6.4112 2.00000 202 -6.3357 2.00000 203 -6.2425 2.00000 204 -6.2196 2.00000 205 -6.1956 2.00000 206 -6.1241 2.00000 207 -6.1152 2.00000 208 -6.0882 2.00000 209 -6.0787 2.00000 210 -6.0638 2.00000 211 -6.0495 2.00000 212 -6.0203 2.00000 213 -6.0102 2.00000 214 -6.0084 2.00000 215 -6.0028 2.00000 216 -5.9699 2.00000 217 -5.9439 2.00000 218 -5.9365 2.00000 219 -5.9015 2.00000 220 -5.8858 2.00000 221 -5.8811 2.00000 222 -5.8758 2.00000 223 -5.8170 2.00000 224 -5.8059 2.00000 225 -5.7811 2.00000 226 -5.7735 2.00000 227 -5.7529 2.00000 228 -5.7318 2.00000 229 -5.6967 2.00000 230 -5.6800 2.00000 231 -5.6573 2.00000 232 -5.6413 2.00000 233 -5.6297 2.00000 234 -5.5430 2.00000 235 -5.5267 2.00000 236 -5.4658 2.00000 237 -5.4194 2.00000 238 -5.3215 2.00000 239 -5.2936 2.00000 240 -5.2619 2.00000 241 -5.2204 2.00000 242 -5.1934 2.00000 243 -5.1628 2.00000 244 -5.1543 2.00000 245 -5.1359 2.00000 246 -5.1067 2.00000 247 -5.0936 2.00000 248 -5.0845 2.00000 249 -5.0669 2.00000 250 -5.0429 2.00000 251 -5.0196 2.00000 252 -5.0155 2.00000 253 -5.0064 2.00000 254 -4.9905 2.00000 255 -4.9655 2.00000 256 -4.9320 2.00000 257 -4.8785 2.00000 258 -4.8283 2.00000 259 -4.8103 2.00000 260 -4.7873 2.00000 261 -4.7866 2.00000 262 -4.7441 2.00000 263 -4.7290 2.00000 264 -4.7057 2.00000 265 -4.6825 2.00000 266 -4.5778 2.00000 267 -4.4604 2.00000 268 -4.3185 2.00000 269 -3.9185 2.00000 270 -3.7470 2.00000 271 -3.6080 2.00000 272 -3.4694 2.00000 273 -3.1637 2.00000 274 -3.1088 2.00000 275 -3.1039 2.00000 276 -3.0768 2.00000 277 -3.0269 2.00000 278 -2.9453 2.00000 279 -2.9228 2.00000 280 -2.9024 2.00000 281 -0.5588 0.00000 282 0.2228 0.00000 283 0.2602 0.00000 284 0.6985 0.00000 285 1.1243 0.00000 286 1.1854 0.00000 287 1.2002 0.00000 288 1.3685 0.00000 289 1.4658 0.00000 290 1.5500 0.00000 291 1.7387 0.00000 292 1.7655 0.00000 293 1.8150 0.00000 294 1.8569 0.00000 295 1.9860 0.00000 296 2.0526 0.00000 297 2.0951 0.00000 298 2.1872 0.00000 299 2.2393 0.00000 300 2.2668 0.00000 301 2.3606 0.00000 302 2.3851 0.00000 303 2.4413 0.00000 304 2.4784 0.00000 305 2.5854 0.00000 306 2.6376 0.00000 307 2.7054 0.00000 308 2.7820 0.00000 309 2.7936 0.00000 310 2.8041 0.00000 311 2.8612 0.00000 312 2.8819 0.00000 313 2.9175 0.00000 314 2.9688 0.00000 315 3.0584 0.00000 316 3.0696 0.00000 317 3.1427 0.00000 318 3.1725 0.00000 319 3.1937 0.00000 320 3.2023 0.00000 321 3.2914 0.00000 322 3.2947 0.00000 323 3.3412 0.00000 324 3.3830 0.00000 325 3.4255 0.00000 326 3.4400 0.00000 327 3.5064 0.00000 328 3.5175 0.00000 329 3.5550 0.00000 330 3.5567 0.00000 331 3.6212 0.00000 332 3.6744 0.00000 333 3.6780 0.00000 334 3.7301 0.00000 335 3.7321 0.00000 336 3.7703 0.00000 337 3.8002 0.00000 338 3.8405 0.00000 339 3.8821 0.00000 340 3.8931 0.00000 341 3.9471 0.00000 342 3.9486 0.00000 343 3.9860 0.00000 344 4.0209 0.00000 345 4.0312 0.00000 346 4.0542 0.00000 347 4.0591 0.00000 348 4.0938 0.00000 349 4.1337 0.00000 350 4.1468 0.00000 351 4.1767 0.00000 352 4.1812 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7912 2.00000 2 -33.3012 2.00000 3 -33.2105 2.00000 4 -33.2104 2.00000 5 -32.6433 2.00000 6 -32.5334 2.00000 7 -32.3274 2.00000 8 -32.3269 2.00000 9 -27.5116 2.00000 10 -27.5045 2.00000 11 -27.0981 2.00000 12 -27.0898 2.00000 13 -25.5921 2.00000 14 -25.5857 2.00000 15 -25.4552 2.00000 16 -25.4496 2.00000 17 -24.9936 2.00000 18 -24.9917 2.00000 19 -24.7852 2.00000 20 -24.7822 2.00000 21 -24.7550 2.00000 22 -24.7531 2.00000 23 -24.4999 2.00000 24 -24.4982 2.00000 25 -24.2602 2.00000 26 -24.1120 2.00000 27 -23.7474 2.00000 28 -23.7173 2.00000 29 -23.6782 2.00000 30 -23.6618 2.00000 31 -23.4058 2.00000 32 -23.3470 2.00000 33 -23.3351 2.00000 34 -23.3138 2.00000 35 -23.3103 2.00000 36 -23.2667 2.00000 37 -23.2041 2.00000 38 -23.1893 2.00000 39 -23.1080 2.00000 40 -23.1018 2.00000 41 -23.0213 2.00000 42 -22.9617 2.00000 43 -22.8981 2.00000 44 -22.8791 2.00000 45 -22.8335 2.00000 46 -22.7651 2.00000 47 -22.7612 2.00000 48 -22.7460 2.00000 49 -22.7395 2.00000 50 -22.3836 2.00000 51 -21.5185 2.00000 52 -21.5079 2.00000 53 -21.4169 2.00000 54 -21.4166 2.00000 55 -21.3894 2.00000 56 -21.3637 2.00000 57 -21.3425 2.00000 58 -21.3275 2.00000 59 -21.2712 2.00000 60 -21.2604 2.00000 61 -21.2400 2.00000 62 -21.2258 2.00000 63 -17.9939 2.00000 64 -17.8911 2.00000 65 -17.8229 2.00000 66 -17.7677 2.00000 67 -17.7587 2.00000 68 -17.6844 2.00000 69 -17.6457 2.00000 70 -17.3094 2.00000 71 -17.2306 2.00000 72 -17.1430 2.00000 73 -17.1357 2.00000 74 -16.8279 2.00000 75 -16.7809 2.00000 76 -16.7539 2.00000 77 -16.7276 2.00000 78 -16.7130 2.00000 79 -16.7061 2.00000 80 -16.6392 2.00000 81 -16.6382 2.00000 82 -16.5616 2.00000 83 -16.1686 2.00000 84 -16.1595 2.00000 85 -16.0727 2.00000 86 -16.0666 2.00000 87 -16.0344 2.00000 88 -16.0156 2.00000 89 -15.8886 2.00000 90 -15.8722 2.00000 91 -15.8500 2.00000 92 -15.8396 2.00000 93 -15.8319 2.00000 94 -15.8264 2.00000 95 -13.4304 2.00000 96 -13.2718 2.00000 97 -13.1849 2.00000 98 -13.1193 2.00000 99 -13.0543 2.00000 100 -12.9009 2.00000 101 -12.6375 2.00000 102 -12.5448 2.00000 103 -12.4070 2.00000 104 -12.3583 2.00000 105 -12.2357 2.00000 106 -12.2189 2.00000 107 -12.1928 2.00000 108 -12.0470 2.00000 109 -11.8761 2.00000 110 -11.8605 2.00000 111 -11.7576 2.00000 112 -11.6626 2.00000 113 -11.6304 2.00000 114 -11.5271 2.00000 115 -11.5246 2.00000 116 -11.3311 2.00000 117 -11.3229 2.00000 118 -11.1935 2.00000 119 -11.1050 2.00000 120 -11.0646 2.00000 121 -10.9366 2.00000 122 -10.9105 2.00000 123 -10.9077 2.00000 124 -10.8511 2.00000 125 -10.7980 2.00000 126 -10.7956 2.00000 127 -10.7439 2.00000 128 -10.6560 2.00000 129 -10.5745 2.00000 130 -10.5669 2.00000 131 -10.4428 2.00000 132 -10.4096 2.00000 133 -10.3727 2.00000 134 -10.1690 2.00000 135 -10.1554 2.00000 136 -10.0930 2.00000 137 -10.0858 2.00000 138 -10.0461 2.00000 139 -9.9646 2.00000 140 -9.9172 2.00000 141 -9.7131 2.00000 142 -9.6796 2.00000 143 -9.5619 2.00000 144 -9.4206 2.00000 145 -9.4115 2.00000 146 -9.3499 2.00000 147 -9.3257 2.00000 148 -9.2792 2.00000 149 -9.1426 2.00000 150 -9.0424 2.00000 151 -8.9865 2.00000 152 -8.9538 2.00000 153 -8.8915 2.00000 154 -8.6791 2.00000 155 -8.4514 2.00000 156 -8.4101 2.00000 157 -8.3758 2.00000 158 -8.3083 2.00000 159 -8.2148 2.00000 160 -8.1677 2.00000 161 -7.9942 2.00000 162 -7.9905 2.00000 163 -7.9653 2.00000 164 -7.9600 2.00000 165 -7.9195 2.00000 166 -7.8407 2.00000 167 -7.7697 2.00000 168 -7.7646 2.00000 169 -7.7330 2.00000 170 -7.6480 2.00000 171 -7.6417 2.00000 172 -7.5691 2.00000 173 -7.4957 2.00000 174 -7.4871 2.00000 175 -7.4737 2.00000 176 -7.4097 2.00000 177 -7.3915 2.00000 178 -7.2831 2.00000 179 -7.2335 2.00000 180 -7.2148 2.00000 181 -7.1725 2.00000 182 -7.1548 2.00000 183 -7.1202 2.00000 184 -7.0823 2.00000 185 -7.0563 2.00000 186 -7.0467 2.00000 187 -7.0243 2.00000 188 -6.9394 2.00000 189 -6.9373 2.00000 190 -6.8873 2.00000 191 -6.8854 2.00000 192 -6.8221 2.00000 193 -6.8188 2.00000 194 -6.7172 2.00000 195 -6.7167 2.00000 196 -6.6891 2.00000 197 -6.6663 2.00000 198 -6.5311 2.00000 199 -6.4465 2.00000 200 -6.4141 2.00000 201 -6.3579 2.00000 202 -6.3062 2.00000 203 -6.2777 2.00000 204 -6.2213 2.00000 205 -6.1885 2.00000 206 -6.1473 2.00000 207 -6.1113 2.00000 208 -6.0783 2.00000 209 -6.0488 2.00000 210 -6.0486 2.00000 211 -6.0271 2.00000 212 -6.0257 2.00000 213 -6.0148 2.00000 214 -5.9998 2.00000 215 -5.9893 2.00000 216 -5.9888 2.00000 217 -5.9734 2.00000 218 -5.9520 2.00000 219 -5.9137 2.00000 220 -5.9131 2.00000 221 -5.8665 2.00000 222 -5.8621 2.00000 223 -5.8517 2.00000 224 -5.8051 2.00000 225 -5.7948 2.00000 226 -5.7793 2.00000 227 -5.7593 2.00000 228 -5.7458 2.00000 229 -5.7021 2.00000 230 -5.6882 2.00000 231 -5.6795 2.00000 232 -5.6298 2.00000 233 -5.6159 2.00000 234 -5.5044 2.00000 235 -5.4954 2.00000 236 -5.4618 2.00000 237 -5.4058 2.00000 238 -5.3443 2.00000 239 -5.2850 2.00000 240 -5.2760 2.00000 241 -5.2030 2.00000 242 -5.1978 2.00000 243 -5.1727 2.00000 244 -5.1596 2.00000 245 -5.1541 2.00000 246 -5.1212 2.00000 247 -5.1197 2.00000 248 -5.1017 2.00000 249 -5.0830 2.00000 250 -5.0523 2.00000 251 -5.0515 2.00000 252 -5.0173 2.00000 253 -5.0161 2.00000 254 -4.9635 2.00000 255 -4.9265 2.00000 256 -4.9197 2.00000 257 -4.8845 2.00000 258 -4.8784 2.00000 259 -4.8236 2.00000 260 -4.7980 2.00000 261 -4.7749 2.00000 262 -4.7494 2.00000 263 -4.7306 2.00000 264 -4.7095 2.00000 265 -4.6902 2.00000 266 -4.5748 2.00000 267 -4.4590 2.00000 268 -4.3211 2.00000 269 -3.8725 2.00000 270 -3.7086 2.00000 271 -3.6467 2.00000 272 -3.5081 2.00000 273 -3.1660 2.00000 274 -3.1067 2.00000 275 -3.1055 2.00000 276 -3.0815 2.00000 277 -3.0100 2.00000 278 -2.9368 2.00000 279 -2.9351 2.00000 280 -2.9123 2.00000 281 -0.0656 0.00000 282 -0.0373 0.00000 283 0.5477 0.00000 284 0.7234 0.00000 285 0.7541 0.00000 286 0.9045 0.00000 287 0.9294 0.00000 288 1.2244 0.00000 289 1.6185 0.00000 290 1.7096 0.00000 291 1.7316 0.00000 292 1.7750 0.00000 293 1.8699 0.00000 294 1.8993 0.00000 295 1.9860 0.00000 296 2.0828 0.00000 297 2.1246 0.00000 298 2.1496 0.00000 299 2.2309 0.00000 300 2.3563 0.00000 301 2.3755 0.00000 302 2.4305 0.00000 303 2.5162 0.00000 304 2.5622 0.00000 305 2.5914 0.00000 306 2.6384 0.00000 307 2.6925 0.00000 308 2.7009 0.00000 309 2.7779 0.00000 310 2.8041 0.00000 311 2.8369 0.00000 312 2.8975 0.00000 313 2.9227 0.00000 314 3.0082 0.00000 315 3.0349 0.00000 316 3.1051 0.00000 317 3.1785 0.00000 318 3.1807 0.00000 319 3.2201 0.00000 320 3.2390 0.00000 321 3.2403 0.00000 322 3.2605 0.00000 323 3.2873 0.00000 324 3.3698 0.00000 325 3.4051 0.00000 326 3.4337 0.00000 327 3.4657 0.00000 328 3.4826 0.00000 329 3.5360 0.00000 330 3.5985 0.00000 331 3.6083 0.00000 332 3.6564 0.00000 333 3.6681 0.00000 334 3.7383 0.00000 335 3.7599 0.00000 336 3.7653 0.00000 337 3.7789 0.00000 338 3.8115 0.00000 339 3.8140 0.00000 340 3.8235 0.00000 341 3.8737 0.00000 342 3.9123 0.00000 343 3.9131 0.00000 344 3.9384 0.00000 345 3.9770 0.00000 346 4.0600 0.00000 347 4.0631 0.00000 348 4.1039 0.00000 349 4.1144 0.00000 350 4.1244 0.00000 351 4.1655 0.00000 352 4.1731 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.093 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.093 -1.337 0.000 0.003 -0.002 0.000 0.003 -0.001 0.000 0.000 -18.260 0.000 0.000 -17.960 0.000 0.000 0.001 0.003 0.000 -18.265 0.007 0.000 -17.966 0.007 -0.001 -0.002 0.000 0.007 -18.257 0.000 0.007 -17.958 0.000 0.000 -17.960 0.000 0.000 -17.659 0.000 0.000 0.001 0.003 0.000 -17.966 0.007 0.000 -17.664 0.007 -0.001 -0.001 0.000 0.007 -17.958 0.000 0.007 -17.656 0.000 0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 0.000 0.000 0.002 0.000 -0.000 0.002 0.000 -0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.006 0.001 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.021 0.000 -0.048 0.021 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.195 0.000 -0.224 0.089 0.000 0.190 -0.075 0.000 0.000 -0.009 0.008 0.000 0.000 0.000 3.155 0.000 0.000 -1.142 0.000 0.000 0.056 -0.040 0.000 0.000 0.000 0.047 -0.224 0.000 2.592 0.368 0.000 -0.648 -0.296 0.000 0.000 -0.037 0.005 0.008 -0.021 0.089 0.000 0.368 3.165 0.000 -0.296 -1.133 0.000 0.000 -0.016 -0.026 -0.025 0.000 0.000 -1.142 0.000 0.000 1.140 0.000 0.000 -0.049 0.033 0.000 0.000 0.000 -0.048 0.190 0.000 -0.648 -0.296 0.000 0.712 0.226 0.000 0.000 0.029 -0.003 -0.007 0.021 -0.075 0.000 -0.296 -1.133 0.000 0.226 1.112 0.000 0.000 0.013 0.020 0.024 0.000 0.000 0.056 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.040 0.000 0.000 0.033 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.009 0.000 -0.037 -0.016 0.000 0.029 0.013 0.000 0.000 0.005 -0.001 -0.001 -0.004 0.008 0.000 0.005 -0.026 0.000 -0.003 0.020 0.000 0.000 -0.001 0.002 0.001 -0.001 0.000 0.000 0.008 -0.025 0.000 -0.007 0.024 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130468 Edisp (eV): -9.53053 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127400.37557126728.49216************ 0.00000 0.00000 714.13001 Hartree136410.60824136421.00181************ 0.00000 -0.00000 442.62785 E(xc) -2505.60300 -2509.43141 -2506.58920 -0.00000 0.00000 2.14844 Local ************************254700.05947 0.00000 0.00000 -1106.75798 n-local -683.10541 -691.86977 -680.53712 0.00000 -0.00000 -2.78923 augment 154.48800 170.05684 155.94576 -0.00000 -0.00000 -2.65113 Kinetic 10156.26833 10374.55988 10177.98094 -0.00000 -0.00000 -47.18356 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.71662 -11.19126 -8.35852 -0.00000 -0.00000 0.40858 ------------------------------------------------------------------------------------- Total -5.61591 -5.73471 -3.50374 0.00000 0.00000 -0.06703 in kB -2.33459 -2.38398 -1.45654 0.00000 0.00000 -0.02786 external pressure = -2.06 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.603E+02 0.498E-11 0.134E+04 0.597E+02 0.203E-13 -.134E+04 0.584E+00 0.000E+00 -.137E+01 -.190E-02 -.101E-11 -.416E-02 -.517E+02 0.956E-12 0.874E+03 0.511E+02 0.196E-13 -.871E+03 0.551E+00 0.000E+00 -.318E+01 0.755E-03 -.488E-12 -.404E-02 0.864E+02 -.657E+02 0.666E+03 -.866E+02 0.653E+02 -.663E+03 0.104E+00 0.430E+00 -.240E+01 -.283E-02 -.834E-03 -.534E-02 0.864E+02 0.657E+02 0.666E+03 -.866E+02 -.653E+02 -.663E+03 0.104E+00 -.430E+00 -.240E+01 -.283E-02 0.834E-03 -.534E-02 -.823E+02 -.687E-12 0.774E+03 0.819E+02 0.431E-13 -.774E+03 0.326E+00 0.000E+00 -.613E+00 0.143E-02 0.558E-13 -.395E-02 -.608E+02 0.327E-11 0.134E+04 0.595E+02 0.195E-13 -.134E+04 0.130E+01 0.000E+00 -.254E+01 0.537E-03 -.103E-11 -.165E-02 -.615E+01 -.440E+02 0.135E+04 0.728E+01 0.445E+02 -.135E+04 -.105E+01 -.447E+00 -.307E+01 0.219E-02 0.140E-02 -.234E-02 -.615E+01 0.440E+02 0.135E+04 0.728E+01 -.445E+02 -.135E+04 -.105E+01 0.447E+00 -.307E+01 0.219E-02 -.140E-02 -.234E-02 -.452E+01 0.211E+02 0.230E+03 0.424E+01 -.205E+02 -.229E+03 0.291E+00 -.647E+00 -.107E+01 -.503E-04 -.591E-03 -.964E-03 -.452E+01 -.211E+02 0.230E+03 0.424E+01 0.205E+02 -.229E+03 0.291E+00 0.647E+00 -.107E+01 -.503E-04 0.591E-03 -.964E-03 -.141E+02 0.608E+01 -.130E+03 0.141E+02 -.547E+01 0.132E+03 0.760E-01 -.604E+00 -.191E+01 -.531E-03 -.176E-03 -.193E-04 -.141E+02 -.608E+01 -.130E+03 0.141E+02 0.547E+01 0.132E+03 0.760E-01 0.604E+00 -.191E+01 -.531E-03 0.176E-03 -.193E-04 0.113E+02 -.182E-12 -.151E+03 -.116E+02 -.111E-15 0.153E+03 0.302E+00 0.000E+00 -.152E+01 0.836E-03 0.289E-12 0.752E-03 0.553E+01 0.102E-11 -.135E+03 -.515E+01 0.333E-14 0.137E+03 -.394E+00 0.000E+00 -.118E+01 0.932E-04 0.980E-13 0.651E-03 -.789E+00 0.200E+02 -.151E+03 0.523E+00 -.199E+02 0.153E+03 0.260E+00 -.158E+00 -.188E+01 -.768E-03 -.756E-03 0.816E-03 -.789E+00 -.200E+02 -.151E+03 0.523E+00 0.199E+02 0.153E+03 0.260E+00 0.158E+00 -.188E+01 -.768E-03 0.756E-03 0.816E-03 0.618E+01 0.268E+02 0.789E+02 -.640E+01 -.289E+02 -.748E+02 0.179E+00 0.205E+01 -.413E+01 0.649E-02 -.284E-02 -.926E-03 0.618E+01 -.268E+02 0.789E+02 -.640E+01 0.289E+02 -.748E+02 0.179E+00 -.205E+01 -.413E+01 0.649E-02 0.284E-02 -.926E-03 -.321E+01 0.129E+02 0.109E+03 0.451E+01 -.136E+02 -.109E+03 -.131E+01 0.694E+00 -.522E+00 0.975E-03 -.249E-02 -.289E-02 -.321E+01 -.129E+02 0.109E+03 0.451E+01 0.136E+02 -.109E+03 -.131E+01 -.694E+00 -.522E+00 0.975E-03 0.249E-02 -.289E-02 0.225E+02 0.434E+02 -.859E+03 -.209E+02 -.439E+02 0.866E+03 -.163E+01 0.476E+00 -.688E+01 0.372E-02 0.880E-03 0.707E-02 0.225E+02 -.434E+02 -.859E+03 -.209E+02 0.439E+02 0.866E+03 -.163E+01 -.476E+00 -.688E+01 0.372E-02 -.880E-03 0.707E-02 -.840E+01 0.157E+02 -.845E+03 0.919E+01 -.145E+02 0.853E+03 -.843E+00 -.125E+01 -.782E+01 0.143E-02 -.395E-02 0.428E-02 -.840E+01 -.157E+02 -.845E+03 0.919E+01 0.145E+02 0.853E+03 -.843E+00 0.125E+01 -.782E+01 0.143E-02 0.395E-02 0.428E-02 0.113E+02 -.737E-12 0.866E+03 -.111E+02 0.632E-14 -.866E+03 -.157E+00 0.000E+00 0.122E+00 0.938E-03 -.928E-12 -.832E-03 -.625E+02 0.376E-12 0.288E+03 0.626E+02 -.558E-13 -.287E+03 -.115E+00 0.000E+00 -.777E+00 0.168E-02 -.704E-12 -.127E-02 -.490E+02 -.547E+02 0.622E+03 0.494E+02 0.550E+02 -.621E+03 -.337E+00 -.224E+00 -.694E+00 -.334E-03 -.475E-03 -.187E-02 -.490E+02 0.547E+02 0.622E+03 0.494E+02 -.550E+02 -.621E+03 -.337E+00 0.224E+00 -.694E+00 -.334E-03 0.475E-03 -.187E-02 0.130E+02 -.177E-11 0.100E+04 -.125E+02 0.240E-13 -.100E+04 -.620E+00 0.000E+00 0.574E+00 -.915E-03 -.139E-11 -.123E-02 0.282E+02 -.617E-11 0.110E+04 -.287E+02 -.755E-14 -.110E+04 0.566E+00 0.000E+00 0.635E+00 -.389E-03 -.153E-12 -.195E-02 0.487E+02 -.322E+02 0.110E+04 -.493E+02 0.326E+02 -.110E+04 0.530E+00 -.412E+00 0.103E+01 -.701E-03 0.104E-02 -.132E-02 0.487E+02 0.322E+02 0.110E+04 -.493E+02 -.326E+02 -.110E+04 0.530E+00 0.412E+00 0.103E+01 -.701E-03 -.104E-02 -.132E-02 -.147E+03 -.132E+03 -.143E+03 0.173E+03 0.160E+03 0.161E+03 -.265E+02 -.279E+02 -.184E+02 -.184E-02 -.739E-03 -.102E-02 -.147E+03 0.132E+03 -.143E+03 0.173E+03 -.160E+03 0.161E+03 -.265E+02 0.279E+02 -.184E+02 -.184E-02 0.739E-03 -.102E-02 -.129E+03 0.245E+03 -.302E+02 0.156E+03 -.280E+03 0.361E+02 -.273E+02 0.357E+02 -.587E+01 0.532E-02 -.532E-02 0.234E-03 -.129E+03 -.245E+03 -.302E+02 0.156E+03 0.280E+03 0.361E+02 -.273E+02 -.357E+02 -.587E+01 0.532E-02 0.532E-02 0.234E-03 0.234E+03 0.658E+02 -.131E+03 -.276E+03 -.726E+02 0.147E+03 0.424E+02 0.687E+01 -.161E+02 0.163E-03 -.116E-02 -.138E-02 0.234E+03 -.658E+02 -.131E+03 -.276E+03 0.726E+02 0.147E+03 0.424E+02 -.687E+01 -.161E+02 0.163E-03 0.116E-02 -.138E-02 -.878E+02 -.200E+03 -.841E+02 0.102E+03 0.238E+03 0.956E+02 -.139E+02 -.382E+02 -.116E+02 0.223E-02 0.349E-03 -.805E-03 -.878E+02 0.200E+03 -.841E+02 0.102E+03 -.238E+03 0.956E+02 -.139E+02 0.382E+02 -.116E+02 0.223E-02 -.349E-03 -.805E-03 -.529E+02 0.216E+03 -.559E+02 0.594E+02 -.256E+03 0.669E+02 -.654E+01 0.403E+02 -.111E+02 0.107E-02 -.207E-02 -.171E-03 -.529E+02 -.216E+03 -.559E+02 0.594E+02 0.256E+03 0.669E+02 -.654E+01 -.403E+02 -.111E+02 0.107E-02 0.207E-02 -.171E-03 0.198E+03 -.403E+02 0.110E+02 -.235E+03 0.530E+02 -.389E+01 0.371E+02 -.127E+02 -.714E+01 -.764E-03 -.595E-03 -.990E-03 0.198E+03 0.403E+02 0.110E+02 -.235E+03 -.530E+02 -.389E+01 0.371E+02 0.127E+02 -.714E+01 -.764E-03 0.595E-03 -.990E-03 0.172E+02 -.183E+02 0.611E+03 -.226E+02 0.286E+02 -.643E+03 0.538E+01 -.103E+02 0.329E+02 0.915E-03 -.410E-03 -.245E-02 0.172E+02 0.183E+02 0.611E+03 -.226E+02 -.286E+02 -.643E+03 0.538E+01 0.103E+02 0.329E+02 0.915E-03 0.410E-03 -.245E-02 -.695E+02 0.169E+02 0.654E+03 0.775E+02 -.156E+02 -.695E+03 -.795E+01 -.127E+01 0.413E+02 0.452E-03 -.139E-02 -.441E-02 -.695E+02 -.169E+02 0.654E+03 0.775E+02 0.156E+02 -.695E+03 -.795E+01 0.127E+01 0.413E+02 0.452E-03 0.139E-02 -.441E-02 0.128E+03 0.970E-12 -.170E+03 -.912E+02 0.123E-13 0.185E+03 -.367E+02 0.000E+00 -.152E+02 -.309E-04 -.485E-12 0.204E-02 -.372E+02 0.428E+02 0.631E+03 0.598E+02 -.258E+02 -.637E+03 -.226E+02 -.170E+02 0.615E+01 -.144E-03 -.213E-03 -.237E-02 -.372E+02 -.428E+02 0.631E+03 0.598E+02 0.258E+02 -.637E+03 -.226E+02 0.170E+02 0.615E+01 -.144E-03 0.213E-03 -.237E-02 -.188E+03 -.113E+03 -.224E+03 0.211E+03 0.110E+03 0.261E+03 -.227E+02 0.232E+01 -.365E+02 0.576E-04 -.653E-03 -.273E-03 -.188E+03 0.113E+03 -.224E+03 0.211E+03 -.110E+03 0.261E+03 -.227E+02 -.232E+01 -.365E+02 0.576E-04 0.653E-03 -.273E-03 -.165E+02 0.158E+03 -.307E+03 -.126E+02 -.151E+03 0.332E+03 0.292E+02 -.699E+01 -.249E+02 0.117E-02 -.130E-02 0.535E-04 -.165E+02 -.158E+03 -.307E+03 -.126E+02 0.151E+03 0.332E+03 0.292E+02 0.699E+01 -.249E+02 0.117E-02 0.130E-02 0.535E-04 0.487E+02 0.675E+02 0.539E+03 -.588E+02 -.428E+02 -.555E+03 0.101E+02 -.248E+02 0.160E+02 -.144E-03 -.623E-03 -.148E-02 0.487E+02 -.675E+02 0.539E+03 -.588E+02 0.428E+02 -.555E+03 0.101E+02 0.248E+02 0.160E+02 -.144E-03 0.623E-03 -.148E-02 0.722E+02 -.250E+03 -.645E+03 -.821E+02 0.284E+03 0.633E+03 0.100E+02 -.343E+02 0.119E+02 0.262E-04 -.401E-02 0.416E-02 0.722E+02 0.250E+03 -.645E+03 -.821E+02 -.284E+03 0.633E+03 0.100E+02 0.343E+02 0.119E+02 0.262E-04 0.401E-02 0.416E-02 0.133E+03 0.287E+03 -.751E+03 -.149E+03 -.321E+03 0.745E+03 0.161E+02 0.336E+02 0.604E+01 0.229E-02 0.952E-03 0.300E-02 0.133E+03 -.287E+03 -.751E+03 -.149E+03 0.321E+03 0.745E+03 0.161E+02 -.336E+02 0.604E+01 0.229E-02 -.952E-03 0.300E-02 -.263E+03 0.220E+02 -.655E+03 0.299E+03 -.171E+02 0.641E+03 -.361E+02 -.493E+01 0.133E+02 0.193E-04 -.551E-03 0.284E-02 -.263E+03 -.220E+02 -.655E+03 0.299E+03 0.171E+02 0.641E+03 -.361E+02 0.493E+01 0.133E+02 0.193E-04 0.551E-03 0.284E-02 0.187E+03 -.196E+03 -.719E+03 -.208E+03 0.224E+03 0.711E+03 0.210E+02 -.278E+02 0.849E+01 0.304E-02 -.130E-02 0.466E-02 0.187E+03 0.196E+03 -.719E+03 -.208E+03 -.224E+03 0.711E+03 0.210E+02 0.278E+02 0.849E+01 0.304E-02 0.130E-02 0.466E-02 0.130E+03 0.221E+03 -.658E+03 -.147E+03 -.247E+03 0.646E+03 0.168E+02 0.265E+02 0.111E+02 -.395E-03 -.880E-03 0.385E-02 0.130E+03 -.221E+03 -.658E+03 -.147E+03 0.247E+03 0.646E+03 0.168E+02 -.265E+02 0.111E+02 -.395E-03 0.880E-03 0.385E-02 -.280E+03 0.570E+02 -.751E+03 0.320E+03 -.644E+02 0.746E+03 -.402E+02 0.744E+01 0.479E+01 -.146E-02 -.137E-02 0.357E-02 -.280E+03 -.570E+02 -.751E+03 0.320E+03 0.644E+02 0.746E+03 -.402E+02 -.744E+01 0.479E+01 -.146E-02 0.137E-02 0.357E-02 0.160E+01 0.486E+02 -.125E+04 0.283E+01 -.473E+02 0.131E+04 -.445E+01 -.139E+01 -.531E+02 0.225E-02 0.275E-03 0.728E-02 0.160E+01 -.486E+02 -.125E+04 0.283E+01 0.473E+02 0.131E+04 -.445E+01 0.139E+01 -.531E+02 0.225E-02 -.275E-03 0.728E-02 0.351E+02 0.201E+02 -.125E+04 -.428E+02 -.209E+02 0.130E+04 0.774E+01 0.797E+00 -.536E+02 -.816E-03 0.484E-03 0.126E-02 0.351E+02 -.201E+02 -.125E+04 -.428E+02 0.209E+02 0.130E+04 0.774E+01 -.797E+00 -.536E+02 -.816E-03 -.484E-03 0.126E-02 -.126E+03 -.991E-12 -.584E+03 0.949E+02 0.164E-13 0.567E+03 0.315E+02 0.000E+00 0.180E+02 -.133E-02 0.136E-11 -.345E-03 0.138E+03 0.169E-12 -.260E+03 -.103E+03 0.135E-13 0.268E+03 -.356E+02 0.000E+00 -.832E+01 -.683E-03 0.717E-12 -.415E-03 -.148E+03 0.644E-12 -.569E+03 0.117E+03 -.428E-14 0.558E+03 0.303E+02 0.000E+00 0.111E+02 0.889E-03 0.806E-12 0.371E-02 -.129E+01 -.645E+02 0.901E+03 -.689E+01 0.968E+02 -.907E+03 0.820E+01 -.323E+02 0.574E+01 -.911E-04 0.626E-03 -.180E-02 -.129E+01 0.645E+02 0.901E+03 -.689E+01 -.968E+02 -.907E+03 0.820E+01 0.323E+02 0.574E+01 -.911E-04 -.626E-03 -.180E-02 0.122E+03 -.130E+03 -.567E+03 -.121E+03 0.128E+03 0.528E+03 -.112E+01 0.117E+01 0.383E+02 -.184E-02 -.817E-03 0.257E-02 0.122E+03 0.130E+03 -.567E+03 -.121E+03 -.128E+03 0.528E+03 -.112E+01 -.117E+01 0.383E+02 -.184E-02 0.817E-03 0.257E-02 0.100E+03 0.165E+03 -.546E+03 -.108E+03 -.166E+03 0.511E+03 0.805E+01 0.110E+01 0.353E+02 0.675E-03 -.398E-03 0.130E-02 0.100E+03 -.165E+03 -.546E+03 -.108E+03 0.166E+03 0.511E+03 0.805E+01 -.110E+01 0.353E+02 0.675E-03 0.398E-03 0.130E-02 0.153E+02 0.613E+01 0.861E+03 0.550E+01 0.362E+01 -.837E+03 -.209E+02 -.975E+01 -.240E+02 -.906E-03 0.102E-02 -.283E-02 0.153E+02 -.613E+01 0.861E+03 0.550E+01 -.362E+01 -.837E+03 -.209E+02 0.975E+01 -.240E+02 -.906E-03 -.102E-02 -.283E-02 0.614E+02 -.170E-12 0.273E+03 -.384E+02 0.275E-13 -.241E+03 -.229E+02 0.000E+00 -.321E+02 -.202E-02 0.693E-12 -.302E-02 -.135E+03 0.255E-11 -.950E+03 0.141E+03 -.274E-13 0.910E+03 -.533E+01 0.000E+00 0.395E+02 -.374E-02 0.579E-12 0.295E-02 0.420E+02 -.248E-12 0.870E+02 -.440E+02 -.496E-15 -.953E+02 0.191E+01 0.000E+00 0.828E+01 -.545E-05 -.689E-13 -.450E-03 0.892E+02 0.602E-13 -.934E+02 -.963E+02 0.381E-14 0.981E+02 0.705E+01 0.000E+00 -.471E+01 -.927E-04 -.201E-13 0.300E-03 0.539E+02 0.920E+01 0.149E+03 -.598E+02 -.934E+01 -.153E+03 0.582E+01 0.114E+00 0.370E+01 0.672E-04 -.908E-04 -.283E-03 0.539E+02 -.920E+01 0.149E+03 -.598E+02 0.934E+01 -.153E+03 0.582E+01 -.114E+00 0.370E+01 0.672E-04 0.908E-04 -.283E-03 -.885E+00 0.526E+02 0.310E+02 0.686E+00 -.578E+02 -.258E+02 0.179E+00 0.520E+01 -.519E+01 -.352E-04 0.225E-03 -.630E-03 -.885E+00 -.526E+02 0.310E+02 0.686E+00 0.578E+02 -.258E+02 0.179E+00 -.520E+01 -.519E+01 -.352E-04 -.225E-03 -.630E-03 -.417E+02 -.663E+01 0.732E+02 0.444E+02 0.497E+01 -.808E+02 -.269E+01 0.171E+01 0.758E+01 -.140E-03 0.627E-04 0.563E-05 -.417E+02 0.663E+01 0.732E+02 0.444E+02 -.497E+01 -.808E+02 -.269E+01 -.171E+01 0.758E+01 -.140E-03 -.627E-04 0.563E-05 0.203E+02 -.445E+02 -.191E+02 -.273E+02 0.479E+02 0.186E+02 0.706E+01 -.338E+01 0.487E+00 0.402E-03 -.306E-03 -.168E-04 0.203E+02 0.445E+02 -.191E+02 -.273E+02 -.479E+02 0.186E+02 0.706E+01 0.338E+01 0.487E+00 0.402E-03 0.306E-03 -.168E-04 -.624E+02 0.263E+02 -.693E+02 0.701E+02 -.252E+02 0.712E+02 -.770E+01 -.111E+01 -.200E+01 0.866E-03 -.841E-04 0.815E-05 -.624E+02 -.263E+02 -.693E+02 0.701E+02 0.252E+02 0.712E+02 -.770E+01 0.111E+01 -.200E+01 0.866E-03 0.841E-04 0.815E-05 -.585E+01 0.508E+02 0.534E+02 0.535E+01 -.545E+02 -.607E+02 0.533E+00 0.373E+01 0.736E+01 -.101E-03 -.568E-03 -.874E-03 -.585E+01 -.508E+02 0.534E+02 0.535E+01 0.545E+02 -.607E+02 0.533E+00 -.373E+01 0.736E+01 -.101E-03 0.568E-03 -.874E-03 0.846E+01 0.886E+02 0.974E+02 -.852E+01 -.965E+02 -.987E+02 0.701E-01 0.787E+01 0.132E+01 -.476E-04 -.129E-03 -.357E-03 0.846E+01 -.886E+02 0.974E+02 -.852E+01 0.965E+02 -.987E+02 0.701E-01 -.787E+01 0.132E+01 -.476E-04 0.129E-03 -.357E-03 -.151E+02 0.259E+01 0.138E+02 0.186E+02 -.137E+01 -.782E+01 -.348E+01 -.124E+01 -.598E+01 -.235E-03 -.472E-04 -.316E-03 -.151E+02 -.259E+01 0.138E+02 0.186E+02 0.137E+01 -.782E+01 -.348E+01 0.124E+01 -.598E+01 -.235E-03 0.472E-04 -.316E-03 -.363E+02 0.103E-11 -.217E+03 0.372E+02 0.950E-15 0.226E+03 -.908E+00 0.000E+00 -.848E+01 -.376E-03 0.298E-12 0.588E-03 -.931E+02 0.160E-12 -.531E+02 0.101E+03 0.589E-14 0.495E+02 -.773E+01 0.000E+00 0.364E+01 -.576E-03 0.191E-12 0.421E-03 0.440E+02 -.140E-12 0.526E+02 -.468E+02 -.266E-14 -.602E+02 0.278E+01 0.000E+00 0.760E+01 -.355E-03 0.118E-12 -.765E-03 -.391E+02 -.313E-12 -.180E+03 0.400E+02 0.237E-14 0.186E+03 -.795E+00 0.000E+00 -.694E+01 -.331E-04 0.121E-12 0.949E-03 0.932E+02 -.152E-12 -.116E+03 -.999E+02 -.130E-14 0.121E+03 0.664E+01 0.000E+00 -.525E+01 -.542E-03 0.105E-12 0.288E-03 -.106E+03 0.138E-12 -.559E+02 0.114E+03 -.558E-14 0.525E+02 -.773E+01 0.000E+00 0.351E+01 0.455E-04 0.535E-13 0.214E-03 -.506E+02 0.220E+02 0.967E+02 0.557E+02 -.244E+02 -.929E+02 -.508E+01 0.234E+01 -.381E+01 0.806E-04 0.969E-04 -.294E-03 -.506E+02 -.220E+02 0.967E+02 0.557E+02 0.244E+02 -.929E+02 -.508E+01 -.234E+01 -.381E+01 0.806E-04 -.969E-04 -.294E-03 0.200E+02 0.491E+02 0.193E+03 -.221E+02 -.552E+02 -.197E+03 0.210E+01 0.611E+01 0.398E+01 0.200E-04 0.158E-03 -.178E-03 0.200E+02 -.491E+02 0.193E+03 -.221E+02 0.552E+02 -.197E+03 0.210E+01 -.611E+01 0.398E+01 0.200E-04 -.158E-03 -.178E-03 0.628E+02 -.194E+02 -.164E+03 -.695E+02 0.176E+02 0.168E+03 0.671E+01 0.188E+01 -.428E+01 -.288E-04 -.298E-04 0.550E-03 0.628E+02 0.194E+02 -.164E+03 -.695E+02 -.176E+02 0.168E+03 0.671E+01 -.188E+01 -.428E+01 -.288E-04 0.298E-04 0.550E-03 -.922E+01 -.469E+02 -.163E+03 0.149E+02 0.504E+02 0.167E+03 -.571E+01 -.346E+01 -.394E+01 -.263E-03 -.122E-03 0.620E-03 -.922E+01 0.469E+02 -.163E+03 0.149E+02 -.504E+02 0.167E+03 -.571E+01 0.346E+01 -.394E+01 -.263E-03 0.122E-03 0.620E-03 0.432E+02 0.151E+02 -.192E+03 -.476E+02 -.125E+02 0.198E+03 0.442E+01 -.267E+01 -.636E+01 0.343E-03 -.191E-03 0.424E-03 0.432E+02 -.151E+02 -.192E+03 -.476E+02 0.125E+02 0.198E+03 0.442E+01 0.267E+01 -.636E+01 0.343E-03 0.191E-03 0.424E-03 -.116E+02 0.500E+02 -.132E+03 0.172E+02 -.531E+02 0.134E+03 -.559E+01 0.318E+01 -.207E+01 0.289E-03 -.230E-03 0.566E-03 -.116E+02 -.500E+02 -.132E+03 0.172E+02 0.531E+02 0.134E+03 -.559E+01 -.318E+01 -.207E+01 0.289E-03 0.230E-03 0.566E-03 0.177E+02 0.695E+02 0.167E+03 -.190E+02 -.771E+02 -.169E+03 0.127E+01 0.755E+01 0.168E+01 -.103E-03 0.124E-03 -.392E-03 0.177E+02 -.695E+02 0.167E+03 -.190E+02 0.771E+02 -.169E+03 0.127E+01 -.755E+01 0.168E+01 -.103E-03 -.124E-03 -.392E-03 0.456E+02 -.367E+02 0.197E+03 -.500E+02 0.416E+02 -.202E+03 0.438E+01 -.488E+01 0.436E+01 -.820E-04 0.198E-03 -.324E-03 0.456E+02 0.367E+02 0.197E+03 -.500E+02 -.416E+02 -.202E+03 0.438E+01 0.488E+01 0.436E+01 -.820E-04 -.198E-03 -.324E-03 -.170E+02 0.000E+00 0.146E+03 0.198E+02 0.411E-14 -.153E+03 -.277E+01 0.000E+00 0.677E+01 -.133E-03 0.136E-13 -.530E-03 0.656E+02 0.223E-12 -.205E+03 -.732E+02 -.104E-15 0.208E+03 0.761E+01 0.000E+00 -.370E+01 0.839E-03 0.153E-12 0.371E-03 0.848E+02 0.248E-13 0.519E+02 -.931E+02 -.400E-14 -.524E+02 0.823E+01 0.000E+00 0.559E+00 0.106E-03 0.579E-13 -.480E-03 -.794E+02 -.319E-12 -.212E+03 0.856E+02 0.129E-14 0.218E+03 -.620E+01 0.000E+00 -.583E+01 0.246E-03 -.132E-13 0.328E-03 ----------------------------------------------------------------------------------------------- 0.671E+02 0.307E-10 0.128E+03 0.227E-12 -.198E-12 -.591E-11 -.672E+02 0.000E+00 -.128E+03 0.391E-01 -.861E-11 0.812E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.95536 8.02780 1.52839 0.005148 0.000000 -0.003683 4.46234 8.02780 4.07098 0.001624 0.000000 -0.004427 5.58482 13.20532 4.57333 -0.000118 -0.002046 0.005975 5.58482 2.85028 4.57333 -0.000118 0.002046 0.005975 0.01926 0.00000 4.20164 -0.001837 0.000000 -0.001987 3.40712 0.00000 1.34787 -0.001658 0.000000 -0.000988 2.87316 4.94931 2.17958 0.000737 0.002703 -0.003456 2.87316 11.10629 2.17958 0.000737 -0.002703 -0.003456 8.87520 12.17408 3.26096 0.000507 -0.009955 -0.004568 8.87520 3.88152 3.26096 0.000507 0.009955 -0.004568 1.40164 12.19854 7.98315 0.004049 -0.001344 -0.002337 1.40164 3.85706 7.98315 0.004049 0.001344 -0.002337 8.39316 0.00000 8.22867 -0.008804 0.000000 -0.000707 3.45848 8.02780 7.96617 -0.008803 0.000000 -0.001737 6.17424 11.78688 8.21100 0.006080 0.000864 -0.005594 6.17424 4.26872 8.21100 0.006080 -0.000864 -0.005594 8.53599 13.35029 6.15831 -0.049205 -0.004128 0.022621 8.53599 2.70531 6.15831 -0.049205 0.004128 0.022621 3.79022 10.75103 5.93739 -0.020247 0.018009 0.029031 3.79022 5.30457 5.93739 -0.020247 -0.018009 0.029031 8.52256 13.28535 9.90457 -0.008096 -0.000820 0.002931 8.52256 2.77025 9.90457 -0.008096 0.000820 0.002931 3.57299 10.75856 9.81406 -0.017006 0.023538 -0.042212 3.57299 5.29704 9.81406 -0.017006 -0.023538 -0.042212 1.38150 8.02780 2.77187 0.000797 0.000000 0.001583 7.56250 8.02780 4.89564 -0.000452 0.000000 0.004396 2.76037 14.11738 3.69283 -0.000665 0.001885 0.001232 2.76037 1.93822 3.69283 -0.000665 -0.001885 0.001232 6.44664 0.00000 2.00998 -0.005561 0.000000 0.007141 0.40211 0.00000 1.01842 0.002419 0.000000 0.005975 5.69155 5.71559 1.17118 -0.002549 -0.005615 0.005256 5.69155 10.34001 1.17118 -0.002549 0.005615 0.005256 4.77154 11.63789 6.59943 -0.010999 -0.004267 -0.013565 4.77154 4.41771 6.59943 -0.010999 0.004267 -0.013565 9.50510 12.28336 6.44691 0.014801 -0.012399 -0.000161 9.50510 3.77224 6.44691 0.014801 0.012399 -0.000161 7.19693 13.04348 6.66527 0.032412 0.009632 -0.017081 7.19693 3.01212 6.66527 0.032412 -0.009632 -0.017081 9.03093 14.68070 6.61087 0.001397 0.002736 -0.008253 9.03093 1.37490 6.61087 0.001397 -0.002736 -0.008253 3.94143 9.35082 6.38892 0.003443 0.006695 -0.012801 3.94143 6.70478 6.38892 0.003443 -0.006695 -0.012801 2.38989 11.24426 6.19236 0.018889 -0.000221 -0.000829 2.38989 4.81134 6.19236 0.018889 0.000221 -0.000829 8.42203 13.47487 4.63086 0.007210 0.006910 0.005973 8.42203 2.58073 4.63086 0.007210 -0.006910 0.005973 4.03877 10.78557 4.45872 0.008081 -0.005442 -0.007549 4.03877 5.27003 4.45872 0.008081 0.005442 -0.007549 1.47061 8.02780 7.13236 0.002590 0.000000 -0.008694 7.81713 10.47904 3.18057 -0.012475 0.005530 -0.003250 7.81713 5.57656 3.18057 -0.012475 -0.005530 -0.003250 2.09169 14.03625 7.11074 -0.009176 0.000950 0.001211 2.09169 2.01935 7.11074 -0.009176 -0.000950 0.001211 7.33808 10.12273 7.51544 0.026387 0.000464 -0.001568 7.33808 5.93287 7.51544 0.026387 -0.000464 -0.001568 0.80853 10.99649 4.01030 -0.002270 0.002107 0.000530 0.80853 5.05911 4.01030 -0.002270 -0.002107 0.000530 2.98454 11.99335 9.15853 0.010777 -0.015919 0.014446 2.98454 4.06225 9.15853 0.010777 0.015919 0.014446 7.74954 12.06927 9.43883 0.002197 0.002341 0.005341 7.74954 3.98633 9.43883 0.002197 -0.002341 0.005341 0.24527 13.24488 9.21312 0.014294 0.005124 -0.008193 0.24527 2.81072 9.21312 0.014294 -0.005124 -0.008193 7.77306 14.50763 9.37688 0.001336 0.000666 -0.005452 7.77306 1.54797 9.37688 0.001336 -0.000666 -0.005452 2.85779 9.56804 9.14391 -0.002297 -0.006068 -0.000499 2.85779 6.48756 9.14391 -0.002297 0.006068 -0.000499 5.00972 10.70362 9.42569 0.009573 -0.006778 0.001173 5.00972 5.35198 9.42569 0.009573 0.006778 0.001173 8.64130 13.33359 11.33876 -0.001863 -0.001531 0.010688 8.64130 2.72201 11.33876 -0.001863 0.001531 0.010688 3.36496 10.73691 11.23451 -0.005319 -0.001319 0.035378 3.36496 5.31869 11.23451 -0.005319 0.001319 0.035378 5.35996 8.02780 8.66726 0.006096 0.000000 0.007064 6.51133 0.00000 7.33182 -0.007298 0.000000 -0.004978 0.74180 0.00000 8.82330 0.011785 0.000000 0.008543 0.58232 2.95757 2.00500 -0.002231 0.002264 -0.003937 0.58232 13.09803 2.00500 -0.002231 -0.002264 -0.003937 5.28484 13.61494 8.71080 -0.014691 -0.003541 -0.009941 5.28484 2.44066 8.71080 -0.014691 0.003541 -0.009941 0.43267 10.39665 8.63851 -0.000214 -0.002313 0.001782 0.43267 5.65895 8.63851 -0.000214 0.002313 0.001782 7.27870 3.11949 2.07687 -0.018778 -0.008702 -0.013958 7.27870 12.93611 2.07687 -0.018778 0.008702 -0.013958 5.32707 0.00000 4.82632 0.004244 0.000000 -0.004284 0.88600 0.00000 11.40553 -0.043625 0.000000 0.027035 1.22909 8.02780 6.19394 -0.001421 0.000000 0.006414 0.64774 8.02780 7.64931 -0.005506 0.000000 0.004378 6.96227 10.44530 2.64303 0.011575 -0.006259 -0.000587 6.96227 5.61030 2.64303 0.011575 0.006259 -0.000587 7.77646 9.76350 3.87687 0.004175 0.000986 -0.004846 7.77646 6.29210 3.87687 0.004175 -0.000986 -0.004846 2.38752 13.84251 6.19919 0.003352 -0.001970 -0.001572 2.38752 2.21309 6.19919 0.003352 0.001970 -0.001572 1.20138 14.45795 7.01371 0.005660 -0.000766 0.002786 1.20138 1.59765 7.01371 0.005660 0.000766 0.002786 8.29173 10.24853 7.73444 -0.020572 -0.005246 -0.003492 8.29173 5.80707 7.73444 -0.020572 0.005246 -0.003492 7.29784 9.68807 6.64313 0.002991 0.005452 0.004807 7.29784 6.36753 6.64313 0.002991 -0.005452 0.004807 0.80590 10.02333 3.85709 0.000018 0.002604 0.000483 0.80590 6.03227 3.85709 0.000018 -0.002604 0.000483 1.32008 11.15265 4.87136 0.003473 -0.000076 0.000175 1.32008 4.90295 4.87136 0.003473 0.000076 0.000175 5.48444 8.02780 9.63057 -0.002396 0.000000 -0.006177 6.24279 8.02780 8.26834 0.005843 0.000000 -0.013174 6.15885 0.00000 6.41671 0.003542 0.000000 0.009249 0.87287 0.00000 9.82474 -0.003912 0.000000 -0.017096 5.73765 0.00000 7.91952 0.005388 0.000000 0.001028 1.62548 0.00000 8.42724 -0.007189 0.000000 0.004135 1.34117 2.59939 2.57416 0.000875 -0.003864 -0.000431 1.34117 13.45621 2.57416 0.000875 0.003864 -0.000431 0.31020 2.14614 1.49284 -0.000644 0.000049 0.000180 0.31020 13.90946 1.49284 -0.000644 -0.000049 0.000180 4.49704 13.39890 9.25502 -0.002819 -0.004361 -0.001443 4.49704 2.65670 9.25502 -0.002819 0.004361 -0.001443 5.99802 14.05288 9.24438 0.012106 0.008517 0.011494 5.99802 2.00272 9.24438 0.012106 -0.008517 0.011494 9.52353 10.70909 9.41652 0.003078 0.002059 0.002837 9.52353 5.34651 9.41652 0.003078 -0.002059 0.002837 1.27361 9.92859 8.97064 0.001938 0.000403 -0.001277 1.27361 6.12701 8.97064 0.001938 -0.000403 -0.001277 7.10281 2.17212 1.84880 0.004582 0.018633 0.006006 7.10281 13.88348 1.84880 0.004582 -0.018633 0.006006 6.71954 3.71425 1.51960 0.008976 -0.008437 0.009577 6.71954 12.34135 1.51960 0.008976 0.008437 0.009577 5.68089 0.00000 3.89139 -0.005351 0.000000 0.003022 0.02403 0.00000 11.85638 0.027098 0.000000 -0.026833 4.35349 0.00000 4.73844 -0.006689 0.000000 -0.000373 1.57526 0.00000 12.08552 -0.011546 0.000000 -0.000944 ----------------------------------------------------------------------------------- total drift: -0.041662 0.000000 0.002811 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4839168166 eV energy without entropy= -680.4839168166 energy(sigma->0) = -680.48391682 d Force = 0.1261799E-03[-0.735E-04, 0.326E-03] d Energy = 0.1561185E-03-0.299E-04 d Force =-0.1100368E+01[-0.110E+01,-0.110E+01] d Ewald =-0.1100368E+01-0.111E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1237969E-04 (-0.2080821E-02) number of electron 559.9999995 magnetization augmentation part 34.9620731 magnetization free energy = -0.670953400247E+03 energy without entropy= -0.670953400247E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3978229E-04 (-0.4583791E-04) number of electron 559.9999995 magnetization augmentation part 34.9621871 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9313 0.9313 free energy = -0.670953440029E+03 energy without entropy= -0.670953440029E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1248 total energy-change (2. order) : 0.2183086E-05 (-0.8998939E-06) number of electron 559.9999995 magnetization augmentation part 34.9621871 magnetization free energy = -0.670953437846E+03 energy without entropy= -0.670953437846E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0911 2 -39.8067 3 -39.5843 4 -39.5843 5 -39.9271 6 -40.5863 7 -40.4881 8 -40.4881 9 -44.2057 10 -44.2057 11 -42.4125 12 -42.4125 13 -42.3432 14 -42.3749 15 -42.3137 16 -42.3137 17 -99.0803 18 -99.0803 19 -98.7295 20 -98.7295 21 -97.1062 22 -97.1062 23 -97.2332 24 -97.2332 25 -98.1481 26 -98.3618 27 -98.1892 28 -98.1892 29 -98.1033 30 -97.5052 31 -98.1229 32 -98.1229 33 -78.2741 34 -78.2741 35 -78.5362 36 -78.5362 37 -78.5141 38 -78.5141 39 -78.6940 40 -78.6940 41 -78.2779 42 -78.2779 43 -78.4050 44 -78.4050 45 -78.9787 46 -78.9787 47 -78.2576 48 -78.2576 49 -79.3941 50 -80.2931 51 -80.2931 52 -78.9263 53 -78.9263 54 -78.9980 55 -78.9980 56 -79.9830 57 -79.9830 58 -77.0392 59 -77.0392 60 -76.8797 61 -76.8797 62 -76.8370 63 -76.8370 64 -76.9899 65 -76.9899 66 -77.2219 67 -77.2219 68 -76.9496 69 -76.9496 70 -76.1867 71 -76.1867 72 -76.3041 73 -76.3041 74 -78.5409 75 -78.6466 76 -77.9766 77 -80.2114 78 -80.2114 79 -78.1355 80 -78.1355 81 -78.5521 82 -78.5521 83 -80.3657 84 -80.3657 85 -79.5863 86 -77.9175 87 -43.4475 88 -43.2298 89 -43.3039 90 -43.3039 91 -43.5180 92 -43.5180 93 -42.7862 94 -42.7862 95 -42.4309 96 -42.4309 97 -42.3756 98 -42.3756 99 -42.8872 100 -42.8872 101 -43.6323 102 -43.6323 103 -42.6376 104 -42.6376 105 -42.3582 106 -42.4959 107 -42.3575 108 -40.8351 109 -42.5881 110 -42.2722 111 -43.2239 112 -43.2239 113 -43.4013 114 -43.4013 115 -41.7083 116 -41.7083 117 -41.4571 118 -41.4571 119 -42.1802 120 -42.1802 121 -41.3590 122 -41.3590 123 -43.6849 124 -43.6849 125 -43.7790 126 -43.7790 127 -42.9174 128 -41.6958 129 -43.4604 130 -41.9944 E-fermi : -2.6567 XC(G=0): -3.8655 alpha+bet : -3.0568 Fermi energy: -2.6566546484 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7916 2.00000 2 -33.3012 2.00000 3 -33.2104 2.00000 4 -33.2103 2.00000 5 -32.6427 2.00000 6 -32.5334 2.00000 7 -32.3269 2.00000 8 -32.3264 2.00000 9 -27.5103 2.00000 10 -27.5032 2.00000 11 -27.0979 2.00000 12 -27.0896 2.00000 13 -25.5926 2.00000 14 -25.5863 2.00000 15 -25.4543 2.00000 16 -25.4486 2.00000 17 -24.9937 2.00000 18 -24.9918 2.00000 19 -24.7851 2.00000 20 -24.7821 2.00000 21 -24.7547 2.00000 22 -24.7528 2.00000 23 -24.4993 2.00000 24 -24.4976 2.00000 25 -24.2603 2.00000 26 -24.1113 2.00000 27 -23.7477 2.00000 28 -23.7176 2.00000 29 -23.6754 2.00000 30 -23.6595 2.00000 31 -23.4053 2.00000 32 -23.3474 2.00000 33 -23.3373 2.00000 34 -23.3117 2.00000 35 -23.3105 2.00000 36 -23.2668 2.00000 37 -23.2020 2.00000 38 -23.1871 2.00000 39 -23.1103 2.00000 40 -23.1030 2.00000 41 -23.0213 2.00000 42 -22.9608 2.00000 43 -22.8958 2.00000 44 -22.8775 2.00000 45 -22.8332 2.00000 46 -22.7649 2.00000 47 -22.7613 2.00000 48 -22.7446 2.00000 49 -22.7382 2.00000 50 -22.3832 2.00000 51 -21.5206 2.00000 52 -21.5097 2.00000 53 -21.4256 2.00000 54 -21.4230 2.00000 55 -21.3901 2.00000 56 -21.3672 2.00000 57 -21.3319 2.00000 58 -21.3171 2.00000 59 -21.2687 2.00000 60 -21.2574 2.00000 61 -21.2402 2.00000 62 -21.2259 2.00000 63 -17.9903 2.00000 64 -17.8909 2.00000 65 -17.8226 2.00000 66 -17.7734 2.00000 67 -17.7586 2.00000 68 -17.6729 2.00000 69 -17.6411 2.00000 70 -17.3102 2.00000 71 -17.2313 2.00000 72 -17.1729 2.00000 73 -17.1384 2.00000 74 -16.8279 2.00000 75 -16.7811 2.00000 76 -16.7539 2.00000 77 -16.7283 2.00000 78 -16.7127 2.00000 79 -16.7044 2.00000 80 -16.6402 2.00000 81 -16.6387 2.00000 82 -16.5412 2.00000 83 -16.1690 2.00000 84 -16.1583 2.00000 85 -16.0707 2.00000 86 -16.0662 2.00000 87 -16.0338 2.00000 88 -16.0157 2.00000 89 -15.8888 2.00000 90 -15.8714 2.00000 91 -15.8497 2.00000 92 -15.8410 2.00000 93 -15.8307 2.00000 94 -15.8258 2.00000 95 -13.4784 2.00000 96 -13.3216 2.00000 97 -13.1931 2.00000 98 -13.1130 2.00000 99 -12.9956 2.00000 100 -12.8179 2.00000 101 -12.6410 2.00000 102 -12.5454 2.00000 103 -12.4100 2.00000 104 -12.3601 2.00000 105 -12.2333 2.00000 106 -12.2184 2.00000 107 -12.1913 2.00000 108 -12.0494 2.00000 109 -11.8380 2.00000 110 -11.8376 2.00000 111 -11.7415 2.00000 112 -11.6749 2.00000 113 -11.6663 2.00000 114 -11.5995 2.00000 115 -11.5400 2.00000 116 -11.3422 2.00000 117 -11.3167 2.00000 118 -11.1647 2.00000 119 -11.0932 2.00000 120 -11.0241 2.00000 121 -10.9668 2.00000 122 -10.9566 2.00000 123 -10.8940 2.00000 124 -10.8489 2.00000 125 -10.7608 2.00000 126 -10.7527 2.00000 127 -10.7037 2.00000 128 -10.6609 2.00000 129 -10.5867 2.00000 130 -10.5820 2.00000 131 -10.4961 2.00000 132 -10.4076 2.00000 133 -10.3865 2.00000 134 -10.2033 2.00000 135 -10.1597 2.00000 136 -10.0966 2.00000 137 -10.0810 2.00000 138 -10.0436 2.00000 139 -9.9523 2.00000 140 -9.9215 2.00000 141 -9.6936 2.00000 142 -9.6564 2.00000 143 -9.5519 2.00000 144 -9.4184 2.00000 145 -9.3746 2.00000 146 -9.3743 2.00000 147 -9.3449 2.00000 148 -9.2792 2.00000 149 -9.2540 2.00000 150 -8.9936 2.00000 151 -8.9735 2.00000 152 -8.9142 2.00000 153 -8.8988 2.00000 154 -8.7021 2.00000 155 -8.4040 2.00000 156 -8.3674 2.00000 157 -8.3479 2.00000 158 -8.3227 2.00000 159 -8.2203 2.00000 160 -8.1706 2.00000 161 -8.0568 2.00000 162 -8.0108 2.00000 163 -7.9664 2.00000 164 -7.9050 2.00000 165 -7.8981 2.00000 166 -7.8384 2.00000 167 -7.8034 2.00000 168 -7.7717 2.00000 169 -7.7423 2.00000 170 -7.6709 2.00000 171 -7.6673 2.00000 172 -7.5817 2.00000 173 -7.5076 2.00000 174 -7.4531 2.00000 175 -7.4444 2.00000 176 -7.3310 2.00000 177 -7.3256 2.00000 178 -7.2845 2.00000 179 -7.2831 2.00000 180 -7.2414 2.00000 181 -7.2262 2.00000 182 -7.1958 2.00000 183 -7.1758 2.00000 184 -7.1064 2.00000 185 -7.0650 2.00000 186 -7.0640 2.00000 187 -7.0021 2.00000 188 -6.9814 2.00000 189 -6.9305 2.00000 190 -6.9063 2.00000 191 -6.8972 2.00000 192 -6.8343 2.00000 193 -6.7601 2.00000 194 -6.7023 2.00000 195 -6.7001 2.00000 196 -6.6434 2.00000 197 -6.6080 2.00000 198 -6.5334 2.00000 199 -6.4577 2.00000 200 -6.4441 2.00000 201 -6.4108 2.00000 202 -6.3354 2.00000 203 -6.2422 2.00000 204 -6.2194 2.00000 205 -6.1953 2.00000 206 -6.1237 2.00000 207 -6.1150 2.00000 208 -6.0879 2.00000 209 -6.0784 2.00000 210 -6.0635 2.00000 211 -6.0490 2.00000 212 -6.0204 2.00000 213 -6.0098 2.00000 214 -6.0080 2.00000 215 -6.0024 2.00000 216 -5.9701 2.00000 217 -5.9441 2.00000 218 -5.9363 2.00000 219 -5.9013 2.00000 220 -5.8857 2.00000 221 -5.8808 2.00000 222 -5.8756 2.00000 223 -5.8164 2.00000 224 -5.8061 2.00000 225 -5.7808 2.00000 226 -5.7735 2.00000 227 -5.7532 2.00000 228 -5.7312 2.00000 229 -5.6964 2.00000 230 -5.6796 2.00000 231 -5.6568 2.00000 232 -5.6409 2.00000 233 -5.6295 2.00000 234 -5.5423 2.00000 235 -5.5262 2.00000 236 -5.4657 2.00000 237 -5.4189 2.00000 238 -5.3208 2.00000 239 -5.2931 2.00000 240 -5.2611 2.00000 241 -5.2199 2.00000 242 -5.1931 2.00000 243 -5.1619 2.00000 244 -5.1541 2.00000 245 -5.1357 2.00000 246 -5.1065 2.00000 247 -5.0932 2.00000 248 -5.0842 2.00000 249 -5.0668 2.00000 250 -5.0424 2.00000 251 -5.0194 2.00000 252 -5.0154 2.00000 253 -5.0062 2.00000 254 -4.9900 2.00000 255 -4.9652 2.00000 256 -4.9317 2.00000 257 -4.8782 2.00000 258 -4.8281 2.00000 259 -4.8098 2.00000 260 -4.7870 2.00000 261 -4.7863 2.00000 262 -4.7439 2.00000 263 -4.7287 2.00000 264 -4.7055 2.00000 265 -4.6822 2.00000 266 -4.5775 2.00000 267 -4.4596 2.00000 268 -4.3185 2.00000 269 -3.9184 2.00000 270 -3.7469 2.00000 271 -3.6072 2.00000 272 -3.4687 2.00000 273 -3.1636 2.00000 274 -3.1087 2.00000 275 -3.1037 2.00000 276 -3.0767 2.00000 277 -3.0271 2.00000 278 -2.9454 2.00000 279 -2.9229 2.00000 280 -2.9024 2.00000 281 -0.5588 0.00000 282 0.2227 0.00000 283 0.2600 0.00000 284 0.6986 0.00000 285 1.1245 0.00000 286 1.1853 0.00000 287 1.2002 0.00000 288 1.3685 0.00000 289 1.4656 0.00000 290 1.5500 0.00000 291 1.7384 0.00000 292 1.7657 0.00000 293 1.8150 0.00000 294 1.8570 0.00000 295 1.9858 0.00000 296 2.0525 0.00000 297 2.0949 0.00000 298 2.1870 0.00000 299 2.2390 0.00000 300 2.2666 0.00000 301 2.3608 0.00000 302 2.3852 0.00000 303 2.4410 0.00000 304 2.4784 0.00000 305 2.5853 0.00000 306 2.6377 0.00000 307 2.7051 0.00000 308 2.7819 0.00000 309 2.7932 0.00000 310 2.8040 0.00000 311 2.8609 0.00000 312 2.8818 0.00000 313 2.9174 0.00000 314 2.9688 0.00000 315 3.0583 0.00000 316 3.0693 0.00000 317 3.1427 0.00000 318 3.1726 0.00000 319 3.1934 0.00000 320 3.2023 0.00000 321 3.2915 0.00000 322 3.2947 0.00000 323 3.3410 0.00000 324 3.3827 0.00000 325 3.4252 0.00000 326 3.4392 0.00000 327 3.5062 0.00000 328 3.5169 0.00000 329 3.5544 0.00000 330 3.5565 0.00000 331 3.6205 0.00000 332 3.6743 0.00000 333 3.6780 0.00000 334 3.7302 0.00000 335 3.7317 0.00000 336 3.7697 0.00000 337 3.7986 0.00000 338 3.8407 0.00000 339 3.8827 0.00000 340 3.8931 0.00000 341 3.9465 0.00000 342 3.9485 0.00000 343 3.9858 0.00000 344 4.0208 0.00000 345 4.0314 0.00000 346 4.0533 0.00000 347 4.0589 0.00000 348 4.0929 0.00000 349 4.1322 0.00000 350 4.1464 0.00000 351 4.1765 0.00000 352 4.1817 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7916 2.00000 2 -33.3012 2.00000 3 -33.2104 2.00000 4 -33.2103 2.00000 5 -32.6427 2.00000 6 -32.5334 2.00000 7 -32.3269 2.00000 8 -32.3264 2.00000 9 -27.5102 2.00000 10 -27.5031 2.00000 11 -27.0980 2.00000 12 -27.0897 2.00000 13 -25.5920 2.00000 14 -25.5857 2.00000 15 -25.4549 2.00000 16 -25.4492 2.00000 17 -24.9938 2.00000 18 -24.9919 2.00000 19 -24.7852 2.00000 20 -24.7821 2.00000 21 -24.7548 2.00000 22 -24.7528 2.00000 23 -24.4990 2.00000 24 -24.4973 2.00000 25 -24.2602 2.00000 26 -24.1114 2.00000 27 -23.7472 2.00000 28 -23.7171 2.00000 29 -23.6777 2.00000 30 -23.6613 2.00000 31 -23.4047 2.00000 32 -23.3463 2.00000 33 -23.3346 2.00000 34 -23.3127 2.00000 35 -23.3095 2.00000 36 -23.2663 2.00000 37 -23.2022 2.00000 38 -23.1873 2.00000 39 -23.1080 2.00000 40 -23.1018 2.00000 41 -23.0214 2.00000 42 -22.9619 2.00000 43 -22.8982 2.00000 44 -22.8791 2.00000 45 -22.8331 2.00000 46 -22.7643 2.00000 47 -22.7605 2.00000 48 -22.7455 2.00000 49 -22.7391 2.00000 50 -22.3832 2.00000 51 -21.5181 2.00000 52 -21.5075 2.00000 53 -21.4173 2.00000 54 -21.4169 2.00000 55 -21.3891 2.00000 56 -21.3635 2.00000 57 -21.3422 2.00000 58 -21.3273 2.00000 59 -21.2702 2.00000 60 -21.2594 2.00000 61 -21.2402 2.00000 62 -21.2260 2.00000 63 -17.9934 2.00000 64 -17.8909 2.00000 65 -17.8227 2.00000 66 -17.7680 2.00000 67 -17.7590 2.00000 68 -17.6842 2.00000 69 -17.6455 2.00000 70 -17.3098 2.00000 71 -17.2310 2.00000 72 -17.1430 2.00000 73 -17.1360 2.00000 74 -16.8278 2.00000 75 -16.7808 2.00000 76 -16.7538 2.00000 77 -16.7275 2.00000 78 -16.7129 2.00000 79 -16.7061 2.00000 80 -16.6391 2.00000 81 -16.6381 2.00000 82 -16.5615 2.00000 83 -16.1680 2.00000 84 -16.1588 2.00000 85 -16.0721 2.00000 86 -16.0665 2.00000 87 -16.0344 2.00000 88 -16.0156 2.00000 89 -15.8881 2.00000 90 -15.8717 2.00000 91 -15.8496 2.00000 92 -15.8392 2.00000 93 -15.8314 2.00000 94 -15.8259 2.00000 95 -13.4293 2.00000 96 -13.2708 2.00000 97 -13.1847 2.00000 98 -13.1191 2.00000 99 -13.0541 2.00000 100 -12.9003 2.00000 101 -12.6373 2.00000 102 -12.5446 2.00000 103 -12.4067 2.00000 104 -12.3579 2.00000 105 -12.2350 2.00000 106 -12.2181 2.00000 107 -12.1926 2.00000 108 -12.0469 2.00000 109 -11.8759 2.00000 110 -11.8602 2.00000 111 -11.7573 2.00000 112 -11.6623 2.00000 113 -11.6302 2.00000 114 -11.5267 2.00000 115 -11.5243 2.00000 116 -11.3307 2.00000 117 -11.3225 2.00000 118 -11.1937 2.00000 119 -11.1040 2.00000 120 -11.0639 2.00000 121 -10.9359 2.00000 122 -10.9103 2.00000 123 -10.9076 2.00000 124 -10.8505 2.00000 125 -10.7978 2.00000 126 -10.7953 2.00000 127 -10.7437 2.00000 128 -10.6555 2.00000 129 -10.5745 2.00000 130 -10.5668 2.00000 131 -10.4416 2.00000 132 -10.4097 2.00000 133 -10.3728 2.00000 134 -10.1686 2.00000 135 -10.1551 2.00000 136 -10.0924 2.00000 137 -10.0855 2.00000 138 -10.0460 2.00000 139 -9.9645 2.00000 140 -9.9170 2.00000 141 -9.7130 2.00000 142 -9.6795 2.00000 143 -9.5618 2.00000 144 -9.4204 2.00000 145 -9.4110 2.00000 146 -9.3498 2.00000 147 -9.3254 2.00000 148 -9.2788 2.00000 149 -9.1422 2.00000 150 -9.0418 2.00000 151 -8.9863 2.00000 152 -8.9534 2.00000 153 -8.8910 2.00000 154 -8.6784 2.00000 155 -8.4506 2.00000 156 -8.4094 2.00000 157 -8.3750 2.00000 158 -8.3076 2.00000 159 -8.2142 2.00000 160 -8.1674 2.00000 161 -7.9940 2.00000 162 -7.9903 2.00000 163 -7.9649 2.00000 164 -7.9599 2.00000 165 -7.9191 2.00000 166 -7.8401 2.00000 167 -7.7692 2.00000 168 -7.7639 2.00000 169 -7.7324 2.00000 170 -7.6477 2.00000 171 -7.6415 2.00000 172 -7.5690 2.00000 173 -7.4954 2.00000 174 -7.4868 2.00000 175 -7.4733 2.00000 176 -7.4092 2.00000 177 -7.3909 2.00000 178 -7.2826 2.00000 179 -7.2333 2.00000 180 -7.2145 2.00000 181 -7.1718 2.00000 182 -7.1543 2.00000 183 -7.1195 2.00000 184 -7.0818 2.00000 185 -7.0560 2.00000 186 -7.0463 2.00000 187 -7.0240 2.00000 188 -6.9390 2.00000 189 -6.9370 2.00000 190 -6.8866 2.00000 191 -6.8848 2.00000 192 -6.8218 2.00000 193 -6.8184 2.00000 194 -6.7168 2.00000 195 -6.7162 2.00000 196 -6.6887 2.00000 197 -6.6660 2.00000 198 -6.5307 2.00000 199 -6.4461 2.00000 200 -6.4139 2.00000 201 -6.3577 2.00000 202 -6.3060 2.00000 203 -6.2773 2.00000 204 -6.2210 2.00000 205 -6.1882 2.00000 206 -6.1470 2.00000 207 -6.1110 2.00000 208 -6.0781 2.00000 209 -6.0486 2.00000 210 -6.0482 2.00000 211 -6.0269 2.00000 212 -6.0255 2.00000 213 -6.0146 2.00000 214 -5.9998 2.00000 215 -5.9891 2.00000 216 -5.9886 2.00000 217 -5.9730 2.00000 218 -5.9523 2.00000 219 -5.9135 2.00000 220 -5.9129 2.00000 221 -5.8660 2.00000 222 -5.8614 2.00000 223 -5.8515 2.00000 224 -5.8053 2.00000 225 -5.7947 2.00000 226 -5.7790 2.00000 227 -5.7595 2.00000 228 -5.7460 2.00000 229 -5.7017 2.00000 230 -5.6875 2.00000 231 -5.6790 2.00000 232 -5.6295 2.00000 233 -5.6155 2.00000 234 -5.5036 2.00000 235 -5.4949 2.00000 236 -5.4617 2.00000 237 -5.4055 2.00000 238 -5.3439 2.00000 239 -5.2841 2.00000 240 -5.2753 2.00000 241 -5.2027 2.00000 242 -5.1976 2.00000 243 -5.1724 2.00000 244 -5.1584 2.00000 245 -5.1538 2.00000 246 -5.1211 2.00000 247 -5.1194 2.00000 248 -5.1016 2.00000 249 -5.0828 2.00000 250 -5.0520 2.00000 251 -5.0512 2.00000 252 -5.0168 2.00000 253 -5.0158 2.00000 254 -4.9632 2.00000 255 -4.9263 2.00000 256 -4.9194 2.00000 257 -4.8842 2.00000 258 -4.8781 2.00000 259 -4.8233 2.00000 260 -4.7977 2.00000 261 -4.7746 2.00000 262 -4.7489 2.00000 263 -4.7303 2.00000 264 -4.7093 2.00000 265 -4.6900 2.00000 266 -4.5745 2.00000 267 -4.4583 2.00000 268 -4.3211 2.00000 269 -3.8725 2.00000 270 -3.7085 2.00000 271 -3.6458 2.00000 272 -3.5073 2.00000 273 -3.1660 2.00000 274 -3.1066 2.00000 275 -3.1054 2.00000 276 -3.0813 2.00000 277 -3.0101 2.00000 278 -2.9369 2.00000 279 -2.9352 2.00000 280 -2.9122 2.00000 281 -0.0657 0.00000 282 -0.0374 0.00000 283 0.5475 0.00000 284 0.7232 0.00000 285 0.7541 0.00000 286 0.9045 0.00000 287 0.9294 0.00000 288 1.2245 0.00000 289 1.6188 0.00000 290 1.7097 0.00000 291 1.7315 0.00000 292 1.7753 0.00000 293 1.8697 0.00000 294 1.8992 0.00000 295 1.9859 0.00000 296 2.0828 0.00000 297 2.1245 0.00000 298 2.1495 0.00000 299 2.2310 0.00000 300 2.3557 0.00000 301 2.3757 0.00000 302 2.4304 0.00000 303 2.5162 0.00000 304 2.5621 0.00000 305 2.5910 0.00000 306 2.6383 0.00000 307 2.6926 0.00000 308 2.7007 0.00000 309 2.7779 0.00000 310 2.8038 0.00000 311 2.8367 0.00000 312 2.8972 0.00000 313 2.9227 0.00000 314 3.0079 0.00000 315 3.0350 0.00000 316 3.1055 0.00000 317 3.1783 0.00000 318 3.1803 0.00000 319 3.2201 0.00000 320 3.2391 0.00000 321 3.2397 0.00000 322 3.2602 0.00000 323 3.2870 0.00000 324 3.3694 0.00000 325 3.4041 0.00000 326 3.4332 0.00000 327 3.4652 0.00000 328 3.4829 0.00000 329 3.5358 0.00000 330 3.5985 0.00000 331 3.6079 0.00000 332 3.6559 0.00000 333 3.6678 0.00000 334 3.7380 0.00000 335 3.7595 0.00000 336 3.7646 0.00000 337 3.7791 0.00000 338 3.8111 0.00000 339 3.8138 0.00000 340 3.8236 0.00000 341 3.8737 0.00000 342 3.9119 0.00000 343 3.9121 0.00000 344 3.9383 0.00000 345 3.9768 0.00000 346 4.0591 0.00000 347 4.0607 0.00000 348 4.1024 0.00000 349 4.1145 0.00000 350 4.1240 0.00000 351 4.1659 0.00000 352 4.1731 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.093 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.093 -1.337 0.000 0.003 -0.002 0.000 0.003 -0.001 0.000 0.000 -18.260 0.000 0.000 -17.960 0.000 0.000 0.001 0.003 0.000 -18.265 0.007 0.000 -17.966 0.007 -0.001 -0.002 0.000 0.007 -18.257 0.000 0.007 -17.958 0.000 0.000 -17.960 0.000 0.000 -17.659 0.000 0.000 0.001 0.003 0.000 -17.966 0.007 0.000 -17.664 0.007 -0.001 -0.001 0.000 0.007 -17.958 0.000 0.007 -17.657 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 0.000 0.000 0.002 0.000 0.000 0.002 0.000 0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.006 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.021 0.000 -0.048 0.021 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.195 0.000 -0.224 0.090 0.000 0.190 -0.075 0.000 0.000 -0.009 0.008 0.000 0.000 0.000 3.156 0.000 0.000 -1.142 0.000 0.000 0.056 -0.040 0.000 0.000 0.000 0.047 -0.224 0.000 2.592 0.368 0.000 -0.648 -0.296 0.000 0.000 -0.037 0.005 0.008 -0.021 0.090 0.000 0.368 3.165 0.000 -0.296 -1.133 0.000 0.000 -0.016 -0.026 -0.025 0.000 0.000 -1.142 0.000 0.000 1.140 0.000 0.000 -0.049 0.033 0.000 0.000 0.000 -0.048 0.190 0.000 -0.648 -0.296 0.000 0.712 0.226 0.000 0.000 0.029 -0.003 -0.007 0.021 -0.075 0.000 -0.296 -1.133 0.000 0.226 1.111 0.000 0.000 0.013 0.020 0.024 0.000 0.000 0.056 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.040 0.000 0.000 0.033 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.009 0.000 -0.037 -0.016 0.000 0.029 0.013 0.000 0.000 0.005 -0.001 -0.001 -0.004 0.008 0.000 0.005 -0.026 0.000 -0.003 0.020 0.000 0.000 -0.001 0.002 0.001 -0.001 0.000 0.000 0.008 -0.025 0.000 -0.007 0.024 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130462 Edisp (eV): -9.53062 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127400.28125126728.99685************ 0.00000 -0.00000 714.27066 Hartree136410.48288136421.44087************ -0.00000 -0.00000 442.69917 E(xc) -2505.60298 -2509.43112 -2506.58806 0.00000 0.00000 2.14880 Local ************************254700.32398 0.00000 0.00000 -1106.96701 n-local -683.10161 -691.87041 -680.54490 -0.00000 -0.00000 -2.78326 augment 154.49047 170.05663 155.94448 0.00000 -0.00000 -2.65156 Kinetic 10156.28313 10374.55109 10177.94963 -0.00000 -0.00000 -47.20348 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.71700 -11.19118 -8.35874 -0.00000 0.00000 0.40828 ------------------------------------------------------------------------------------- Total -5.60740 -5.73513 -3.53740 0.00000 0.00000 -0.07839 in kB -2.33105 -2.38415 -1.47053 0.00000 0.00000 -0.03259 external pressure = -2.06 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.603E+02 0.173E-11 0.134E+04 0.597E+02 -.444E-14 -.134E+04 0.584E+00 0.000E+00 -.137E+01 -.179E-02 -.767E-12 -.173E-03 -.517E+02 -.701E-12 0.874E+03 0.512E+02 0.511E-13 -.871E+03 0.553E+00 0.000E+00 -.318E+01 0.165E-02 0.251E-12 -.330E-02 0.864E+02 -.657E+02 0.666E+03 -.866E+02 0.653E+02 -.663E+03 0.103E+00 0.431E+00 -.240E+01 0.173E-03 -.150E-02 -.226E-02 0.864E+02 0.657E+02 0.666E+03 -.866E+02 -.653E+02 -.663E+03 0.103E+00 -.431E+00 -.240E+01 0.173E-03 0.150E-02 -.226E-02 -.823E+02 0.991E-12 0.774E+03 0.819E+02 0.608E-13 -.774E+03 0.327E+00 0.000E+00 -.615E+00 0.141E-02 0.528E-12 -.229E-02 -.609E+02 0.127E-11 0.134E+04 0.595E+02 0.258E-13 -.134E+04 0.130E+01 0.000E+00 -.254E+01 0.211E-02 0.138E-11 -.116E-02 -.613E+01 -.440E+02 0.135E+04 0.727E+01 0.445E+02 -.135E+04 -.105E+01 -.447E+00 -.307E+01 0.687E-03 -.660E-04 -.309E-02 -.613E+01 0.440E+02 0.135E+04 0.727E+01 -.445E+02 -.135E+04 -.105E+01 0.447E+00 -.307E+01 0.687E-03 0.660E-04 -.309E-02 -.452E+01 0.211E+02 0.230E+03 0.423E+01 -.205E+02 -.229E+03 0.291E+00 -.643E+00 -.107E+01 -.289E-03 -.492E-04 -.496E-03 -.452E+01 -.211E+02 0.230E+03 0.423E+01 0.205E+02 -.229E+03 0.291E+00 0.643E+00 -.107E+01 -.289E-03 0.492E-04 -.496E-03 -.141E+02 0.607E+01 -.130E+03 0.141E+02 -.547E+01 0.132E+03 0.786E-01 -.604E+00 -.191E+01 0.783E-03 0.923E-04 0.101E-02 -.141E+02 -.607E+01 -.130E+03 0.141E+02 0.547E+01 0.132E+03 0.786E-01 0.604E+00 -.191E+01 0.783E-03 -.923E-04 0.101E-02 0.113E+02 -.247E-12 -.151E+03 -.116E+02 -.116E-13 0.153E+03 0.302E+00 0.000E+00 -.152E+01 0.712E-04 0.100E-12 0.764E-03 0.553E+01 -.651E-12 -.135E+03 -.515E+01 -.895E-14 0.137E+03 -.394E+00 0.000E+00 -.118E+01 -.293E-04 -.298E-12 0.335E-03 -.798E+00 0.201E+02 -.151E+03 0.531E+00 -.199E+02 0.153E+03 0.261E+00 -.158E+00 -.188E+01 -.124E-03 0.179E-03 0.214E-03 -.798E+00 -.201E+02 -.151E+03 0.531E+00 0.199E+02 0.153E+03 0.261E+00 0.158E+00 -.188E+01 -.124E-03 -.179E-03 0.214E-03 0.612E+01 0.269E+02 0.788E+02 -.635E+01 -.289E+02 -.748E+02 0.196E+00 0.204E+01 -.412E+01 -.332E-03 -.189E-02 0.747E-03 0.612E+01 -.269E+02 0.788E+02 -.635E+01 0.289E+02 -.748E+02 0.196E+00 -.204E+01 -.412E+01 -.332E-03 0.189E-02 0.747E-03 -.324E+01 0.129E+02 0.109E+03 0.454E+01 -.136E+02 -.109E+03 -.131E+01 0.691E+00 -.529E+00 0.230E-03 0.163E-02 0.206E-03 -.324E+01 -.129E+02 0.109E+03 0.454E+01 0.136E+02 -.109E+03 -.131E+01 -.691E+00 -.529E+00 0.230E-03 -.163E-02 0.206E-03 0.225E+02 0.434E+02 -.859E+03 -.209E+02 -.439E+02 0.866E+03 -.162E+01 0.478E+00 -.687E+01 0.905E-03 -.197E-03 0.293E-02 0.225E+02 -.434E+02 -.859E+03 -.209E+02 0.439E+02 0.866E+03 -.162E+01 -.478E+00 -.687E+01 0.905E-03 0.197E-03 0.293E-02 -.840E+01 0.158E+02 -.845E+03 0.920E+01 -.145E+02 0.853E+03 -.838E+00 -.126E+01 -.782E+01 -.265E-02 0.352E-02 0.209E-02 -.840E+01 -.158E+02 -.845E+03 0.920E+01 0.145E+02 0.853E+03 -.838E+00 0.126E+01 -.782E+01 -.265E-02 -.352E-02 0.209E-02 0.113E+02 -.321E-11 0.866E+03 -.112E+02 0.902E-14 -.866E+03 -.158E+00 0.000E+00 0.118E+00 -.128E-02 -.231E-12 -.526E-02 -.624E+02 0.297E-11 0.288E+03 0.625E+02 0.963E-14 -.287E+03 -.118E+00 0.000E+00 -.781E+00 -.364E-02 0.139E-11 -.531E-02 -.490E+02 -.547E+02 0.622E+03 0.494E+02 0.550E+02 -.621E+03 -.335E+00 -.224E+00 -.695E+00 0.254E-02 0.611E-03 -.140E-02 -.490E+02 0.547E+02 0.622E+03 0.494E+02 -.550E+02 -.621E+03 -.335E+00 0.224E+00 -.695E+00 0.254E-02 -.611E-03 -.140E-02 0.130E+02 -.117E-11 0.100E+04 -.125E+02 0.533E-14 -.100E+04 -.619E+00 0.000E+00 0.571E+00 0.150E-03 0.153E-11 -.428E-02 0.283E+02 -.153E-12 0.110E+04 -.288E+02 -.449E-15 -.110E+04 0.567E+00 0.000E+00 0.638E+00 0.981E-03 -.122E-12 0.116E-02 0.487E+02 -.322E+02 0.110E+04 -.493E+02 0.326E+02 -.110E+04 0.531E+00 -.412E+00 0.103E+01 0.130E-02 0.109E-02 -.248E-02 0.487E+02 0.322E+02 0.110E+04 -.493E+02 -.326E+02 -.110E+04 0.531E+00 0.412E+00 0.103E+01 0.130E-02 -.109E-02 -.248E-02 -.147E+03 -.132E+03 -.143E+03 0.173E+03 0.160E+03 0.161E+03 -.265E+02 -.279E+02 -.184E+02 -.303E-02 0.630E-02 0.535E-04 -.147E+03 0.132E+03 -.143E+03 0.173E+03 -.160E+03 0.161E+03 -.265E+02 0.279E+02 -.184E+02 -.303E-02 -.630E-02 0.535E-04 -.129E+03 0.245E+03 -.302E+02 0.156E+03 -.280E+03 0.360E+02 -.273E+02 0.357E+02 -.586E+01 -.765E-02 0.398E-02 -.106E-02 -.129E+03 -.245E+03 -.302E+02 0.156E+03 0.280E+03 0.360E+02 -.273E+02 -.357E+02 -.586E+01 -.765E-02 -.398E-02 -.106E-02 0.234E+03 0.658E+02 -.131E+03 -.276E+03 -.726E+02 0.147E+03 0.424E+02 0.687E+01 -.161E+02 -.275E-02 -.241E-02 0.206E-02 0.234E+03 -.658E+02 -.131E+03 -.276E+03 0.726E+02 0.147E+03 0.424E+02 -.687E+01 -.161E+02 -.275E-02 0.241E-02 0.206E-02 -.878E+02 -.200E+03 -.841E+02 0.102E+03 0.238E+03 0.956E+02 -.139E+02 -.382E+02 -.116E+02 -.590E-03 -.191E-02 0.487E-02 -.878E+02 0.200E+03 -.841E+02 0.102E+03 -.238E+03 0.956E+02 -.139E+02 0.382E+02 -.116E+02 -.590E-03 0.191E-02 0.487E-02 -.528E+02 0.216E+03 -.559E+02 0.594E+02 -.256E+03 0.669E+02 -.653E+01 0.403E+02 -.111E+02 0.434E-02 0.191E-02 0.147E-02 -.528E+02 -.216E+03 -.559E+02 0.594E+02 0.256E+03 0.669E+02 -.653E+01 -.403E+02 -.111E+02 0.434E-02 -.191E-02 0.147E-02 0.198E+03 -.403E+02 0.110E+02 -.235E+03 0.530E+02 -.389E+01 0.371E+02 -.127E+02 -.714E+01 -.320E-02 -.175E-02 0.693E-03 0.198E+03 0.403E+02 0.110E+02 -.235E+03 -.530E+02 -.389E+01 0.371E+02 0.127E+02 -.714E+01 -.320E-02 0.175E-02 0.693E-03 0.172E+02 -.182E+02 0.611E+03 -.226E+02 0.286E+02 -.643E+03 0.538E+01 -.103E+02 0.329E+02 0.381E-03 -.385E-02 -.600E-02 0.172E+02 0.182E+02 0.611E+03 -.226E+02 -.286E+02 -.643E+03 0.538E+01 0.103E+02 0.329E+02 0.381E-03 0.385E-02 -.600E-02 -.695E+02 0.169E+02 0.654E+03 0.775E+02 -.156E+02 -.695E+03 -.795E+01 -.127E+01 0.413E+02 0.300E-03 -.122E-02 0.679E-03 -.695E+02 -.169E+02 0.654E+03 0.775E+02 0.156E+02 -.695E+03 -.795E+01 0.127E+01 0.413E+02 0.300E-03 0.122E-02 0.679E-03 0.128E+03 0.255E-12 -.170E+03 -.912E+02 0.885E-14 0.185E+03 -.367E+02 0.000E+00 -.151E+02 0.518E-02 -.560E-12 -.118E-02 -.372E+02 0.428E+02 0.631E+03 0.598E+02 -.258E+02 -.637E+03 -.226E+02 -.170E+02 0.615E+01 -.750E-02 -.137E-02 0.297E-02 -.372E+02 -.428E+02 0.631E+03 0.598E+02 0.258E+02 -.637E+03 -.226E+02 0.170E+02 0.615E+01 -.750E-02 0.137E-02 0.297E-02 -.188E+03 -.113E+03 -.224E+03 0.211E+03 0.110E+03 0.261E+03 -.227E+02 0.232E+01 -.365E+02 0.942E-03 -.156E-03 0.453E-03 -.188E+03 0.113E+03 -.224E+03 0.211E+03 -.110E+03 0.261E+03 -.227E+02 -.232E+01 -.365E+02 0.942E-03 0.156E-03 0.453E-03 -.164E+02 0.158E+03 -.307E+03 -.127E+02 -.151E+03 0.332E+03 0.292E+02 -.697E+01 -.249E+02 -.134E-01 0.123E-02 -.269E-02 -.164E+02 -.158E+03 -.307E+03 -.127E+02 0.151E+03 0.332E+03 0.292E+02 0.697E+01 -.249E+02 -.134E-01 -.123E-02 -.269E-02 0.487E+02 0.675E+02 0.539E+03 -.588E+02 -.428E+02 -.555E+03 0.101E+02 -.248E+02 0.160E+02 0.115E-02 -.205E-02 -.145E-02 0.487E+02 -.675E+02 0.539E+03 -.588E+02 0.428E+02 -.555E+03 0.101E+02 0.248E+02 0.160E+02 0.115E-02 0.205E-02 -.145E-02 0.722E+02 -.250E+03 -.645E+03 -.822E+02 0.284E+03 0.633E+03 0.100E+02 -.343E+02 0.119E+02 -.591E-02 0.451E-02 -.273E-02 0.722E+02 0.250E+03 -.645E+03 -.822E+02 -.284E+03 0.633E+03 0.100E+02 0.343E+02 0.119E+02 -.591E-02 -.451E-02 -.273E-02 0.133E+03 0.287E+03 -.751E+03 -.149E+03 -.321E+03 0.745E+03 0.161E+02 0.336E+02 0.605E+01 -.217E-02 -.145E-02 0.201E-02 0.133E+03 -.287E+03 -.751E+03 -.149E+03 0.321E+03 0.745E+03 0.161E+02 -.336E+02 0.605E+01 -.217E-02 0.145E-02 0.201E-02 -.263E+03 0.220E+02 -.655E+03 0.299E+03 -.171E+02 0.641E+03 -.361E+02 -.492E+01 0.133E+02 0.276E-02 -.283E-03 0.458E-02 -.263E+03 -.220E+02 -.655E+03 0.299E+03 0.171E+02 0.641E+03 -.361E+02 0.492E+01 0.133E+02 0.276E-02 0.283E-03 0.458E-02 0.187E+03 -.196E+03 -.719E+03 -.208E+03 0.224E+03 0.711E+03 0.210E+02 -.278E+02 0.850E+01 -.475E-03 0.163E-02 0.735E-02 0.187E+03 0.196E+03 -.719E+03 -.208E+03 -.224E+03 0.711E+03 0.210E+02 0.278E+02 0.850E+01 -.475E-03 -.163E-02 0.735E-02 0.130E+03 0.221E+03 -.658E+03 -.147E+03 -.247E+03 0.646E+03 0.168E+02 0.264E+02 0.111E+02 -.198E-03 0.412E-02 0.663E-02 0.130E+03 -.221E+03 -.658E+03 -.147E+03 0.247E+03 0.646E+03 0.168E+02 -.264E+02 0.111E+02 -.198E-03 -.412E-02 0.663E-02 -.280E+03 0.570E+02 -.751E+03 0.320E+03 -.645E+02 0.746E+03 -.402E+02 0.744E+01 0.479E+01 -.419E-02 0.430E-02 0.794E-03 -.280E+03 -.570E+02 -.751E+03 0.320E+03 0.645E+02 0.746E+03 -.402E+02 -.744E+01 0.479E+01 -.419E-02 -.430E-02 0.794E-03 0.162E+01 0.486E+02 -.125E+04 0.281E+01 -.473E+02 0.131E+04 -.444E+01 -.139E+01 -.531E+02 0.122E-02 -.338E-02 -.290E-02 0.162E+01 -.486E+02 -.125E+04 0.281E+01 0.473E+02 0.131E+04 -.444E+01 0.139E+01 -.531E+02 0.122E-02 0.338E-02 -.290E-02 0.350E+02 0.201E+02 -.125E+04 -.428E+02 -.209E+02 0.130E+04 0.773E+01 0.802E+00 -.536E+02 -.346E-02 0.778E-02 -.312E-04 0.350E+02 -.201E+02 -.125E+04 -.428E+02 0.209E+02 0.130E+04 0.773E+01 -.802E+00 -.536E+02 -.346E-02 -.778E-02 -.312E-04 -.126E+03 0.258E-11 -.584E+03 0.949E+02 0.370E-14 0.566E+03 0.315E+02 0.000E+00 0.179E+02 -.401E-02 -.159E-11 0.112E-01 0.138E+03 -.340E-12 -.260E+03 -.103E+03 -.322E-14 0.268E+03 -.356E+02 0.000E+00 -.832E+01 0.878E-03 0.266E-12 0.149E-02 -.148E+03 0.228E-11 -.569E+03 0.117E+03 0.260E-14 0.558E+03 0.303E+02 0.000E+00 0.111E+02 0.642E-03 0.226E-12 0.257E-02 -.129E+01 -.645E+02 0.901E+03 -.689E+01 0.968E+02 -.907E+03 0.819E+01 -.323E+02 0.574E+01 0.233E-02 0.112E-02 0.165E-02 -.129E+01 0.645E+02 0.901E+03 -.689E+01 -.968E+02 -.907E+03 0.819E+01 0.323E+02 0.574E+01 0.233E-02 -.112E-02 0.165E-02 0.122E+03 -.130E+03 -.567E+03 -.121E+03 0.128E+03 0.528E+03 -.113E+01 0.116E+01 0.383E+02 0.192E-02 0.416E-02 0.365E-02 0.122E+03 0.130E+03 -.567E+03 -.121E+03 -.128E+03 0.528E+03 -.113E+01 -.116E+01 0.383E+02 0.192E-02 -.416E-02 0.365E-02 0.100E+03 0.165E+03 -.546E+03 -.108E+03 -.166E+03 0.511E+03 0.805E+01 0.110E+01 0.353E+02 0.861E-03 -.720E-03 -.529E-03 0.100E+03 -.165E+03 -.546E+03 -.108E+03 0.166E+03 0.511E+03 0.805E+01 -.110E+01 0.353E+02 0.861E-03 0.720E-03 -.529E-03 0.153E+02 0.613E+01 0.861E+03 0.549E+01 0.362E+01 -.837E+03 -.209E+02 -.975E+01 -.240E+02 0.290E-02 0.808E-03 -.426E-02 0.153E+02 -.613E+01 0.861E+03 0.549E+01 -.362E+01 -.837E+03 -.209E+02 0.975E+01 -.240E+02 0.290E-02 -.808E-03 -.426E-02 0.614E+02 0.135E-11 0.273E+03 -.384E+02 -.711E-14 -.241E+03 -.229E+02 0.000E+00 -.321E+02 0.293E-02 -.105E-11 -.485E-02 -.135E+03 -.913E-12 -.950E+03 0.141E+03 -.988E-14 0.910E+03 -.536E+01 0.000E+00 0.395E+02 0.287E-01 -.103E-12 0.416E-02 0.420E+02 0.111E-12 0.870E+02 -.440E+02 0.199E-14 -.953E+02 0.191E+01 0.000E+00 0.828E+01 0.461E-03 -.534E-13 -.136E-03 0.892E+02 -.137E-12 -.934E+02 -.963E+02 0.354E-14 0.981E+02 0.705E+01 0.000E+00 -.471E+01 0.149E-03 -.113E-12 0.126E-03 0.539E+02 0.921E+01 0.149E+03 -.598E+02 -.934E+01 -.153E+03 0.582E+01 0.115E+00 0.370E+01 -.335E-03 -.192E-03 -.100E-03 0.539E+02 -.921E+01 0.149E+03 -.598E+02 0.934E+01 -.153E+03 0.582E+01 -.115E+00 0.370E+01 -.335E-03 0.192E-03 -.100E-03 -.883E+00 0.526E+02 0.310E+02 0.685E+00 -.578E+02 -.258E+02 0.179E+00 0.520E+01 -.519E+01 -.572E-03 -.328E-04 -.248E-03 -.883E+00 -.526E+02 0.310E+02 0.685E+00 0.578E+02 -.258E+02 0.179E+00 -.520E+01 -.519E+01 -.572E-03 0.328E-04 -.248E-03 -.417E+02 -.663E+01 0.732E+02 0.444E+02 0.496E+01 -.808E+02 -.269E+01 0.171E+01 0.758E+01 0.224E-03 0.160E-04 -.371E-05 -.417E+02 0.663E+01 0.732E+02 0.444E+02 -.496E+01 -.808E+02 -.269E+01 -.171E+01 0.758E+01 0.224E-03 -.160E-04 -.371E-05 0.203E+02 -.445E+02 -.191E+02 -.273E+02 0.479E+02 0.186E+02 0.706E+01 -.338E+01 0.487E+00 0.214E-03 -.133E-04 0.215E-03 0.203E+02 0.445E+02 -.191E+02 -.273E+02 -.479E+02 0.186E+02 0.706E+01 0.338E+01 0.487E+00 0.214E-03 0.133E-04 0.215E-03 -.624E+02 0.263E+02 -.693E+02 0.701E+02 -.252E+02 0.713E+02 -.770E+01 -.112E+01 -.200E+01 -.397E-04 0.225E-03 0.935E-04 -.624E+02 -.263E+02 -.693E+02 0.701E+02 0.252E+02 0.713E+02 -.770E+01 0.112E+01 -.200E+01 -.397E-04 -.225E-03 0.935E-04 -.585E+01 0.508E+02 0.534E+02 0.535E+01 -.545E+02 -.607E+02 0.532E+00 0.373E+01 0.736E+01 -.978E-03 0.269E-03 -.539E-04 -.585E+01 -.508E+02 0.534E+02 0.535E+01 0.545E+02 -.607E+02 0.532E+00 -.373E+01 0.736E+01 -.978E-03 -.269E-03 -.539E-04 0.846E+01 0.886E+02 0.974E+02 -.851E+01 -.965E+02 -.987E+02 0.696E-01 0.787E+01 0.132E+01 -.522E-04 0.629E-04 -.328E-03 0.846E+01 -.886E+02 0.974E+02 -.851E+01 0.965E+02 -.987E+02 0.696E-01 -.787E+01 0.132E+01 -.522E-04 -.629E-04 -.328E-03 -.151E+02 0.259E+01 0.138E+02 0.186E+02 -.137E+01 -.784E+01 -.348E+01 -.124E+01 -.598E+01 0.173E-03 -.198E-03 -.116E-03 -.151E+02 -.259E+01 0.138E+02 0.186E+02 0.137E+01 -.784E+01 -.348E+01 0.124E+01 -.598E+01 0.173E-03 0.198E-03 -.116E-03 -.363E+02 -.266E-13 -.217E+03 0.372E+02 0.269E-14 0.226E+03 -.909E+00 0.000E+00 -.848E+01 -.434E-03 -.297E-12 0.693E-03 -.931E+02 -.175E-12 -.530E+02 0.101E+03 0.233E-15 0.494E+02 -.773E+01 0.000E+00 0.364E+01 0.192E-03 -.213E-12 0.600E-03 0.440E+02 0.204E-12 0.526E+02 -.468E+02 0.117E-14 -.602E+02 0.278E+01 0.000E+00 0.760E+01 0.245E-04 -.121E-12 0.581E-05 -.391E+02 -.751E-12 -.180E+03 0.400E+02 -.212E-14 0.186E+03 -.794E+00 0.000E+00 -.694E+01 0.645E-03 0.480E-13 0.364E-03 0.932E+02 -.276E-12 -.116E+03 -.999E+02 -.500E-15 0.121E+03 0.664E+01 0.000E+00 -.525E+01 -.104E-03 -.656E-13 0.298E-03 -.106E+03 -.280E-12 -.560E+02 0.114E+03 0.265E-14 0.525E+02 -.773E+01 0.000E+00 0.351E+01 0.451E-04 0.234E-13 0.347E-03 -.506E+02 0.220E+02 0.967E+02 0.557E+02 -.244E+02 -.929E+02 -.508E+01 0.234E+01 -.381E+01 0.244E-04 0.158E-03 -.283E-03 -.506E+02 -.220E+02 0.967E+02 0.557E+02 0.244E+02 -.929E+02 -.508E+01 -.234E+01 -.381E+01 0.244E-04 -.158E-03 -.283E-03 0.200E+02 0.491E+02 0.193E+03 -.221E+02 -.552E+02 -.197E+03 0.210E+01 0.611E+01 0.398E+01 0.636E-04 -.483E-04 -.755E-04 0.200E+02 -.491E+02 0.193E+03 -.221E+02 0.552E+02 -.197E+03 0.210E+01 -.611E+01 0.398E+01 0.636E-04 0.483E-04 -.755E-04 0.628E+02 -.194E+02 -.164E+03 -.695E+02 0.176E+02 0.168E+03 0.671E+01 0.189E+01 -.428E+01 -.429E-03 0.912E-04 0.568E-03 0.628E+02 0.194E+02 -.164E+03 -.695E+02 -.176E+02 0.168E+03 0.671E+01 -.189E+01 -.428E+01 -.429E-03 -.912E-04 0.568E-03 -.922E+01 -.469E+02 -.163E+03 0.149E+02 0.504E+02 0.167E+03 -.571E+01 -.346E+01 -.395E+01 -.103E-03 0.122E-03 0.367E-03 -.922E+01 0.469E+02 -.163E+03 0.149E+02 -.504E+02 0.167E+03 -.571E+01 0.346E+01 -.395E+01 -.103E-03 -.122E-03 0.367E-03 0.432E+02 0.151E+02 -.192E+03 -.476E+02 -.124E+02 0.198E+03 0.442E+01 -.267E+01 -.637E+01 0.959E-04 0.159E-03 0.407E-03 0.432E+02 -.151E+02 -.192E+03 -.476E+02 0.124E+02 0.198E+03 0.442E+01 0.267E+01 -.637E+01 0.959E-04 -.159E-03 0.407E-03 -.116E+02 0.500E+02 -.132E+03 0.172E+02 -.531E+02 0.134E+03 -.559E+01 0.318E+01 -.207E+01 0.183E-04 0.286E-03 0.374E-03 -.116E+02 -.500E+02 -.132E+03 0.172E+02 0.531E+02 0.134E+03 -.559E+01 -.318E+01 -.207E+01 0.183E-04 -.286E-03 0.374E-03 0.177E+02 0.695E+02 0.167E+03 -.190E+02 -.771E+02 -.169E+03 0.127E+01 0.755E+01 0.168E+01 0.703E-04 0.471E-04 -.435E-03 0.177E+02 -.695E+02 0.167E+03 -.190E+02 0.771E+02 -.169E+03 0.127E+01 -.755E+01 0.168E+01 0.703E-04 -.471E-04 -.435E-03 0.456E+02 -.367E+02 0.197E+03 -.500E+02 0.416E+02 -.202E+03 0.438E+01 -.488E+01 0.436E+01 0.945E-04 0.198E-03 -.431E-03 0.456E+02 0.367E+02 0.197E+03 -.500E+02 -.416E+02 -.202E+03 0.438E+01 0.488E+01 0.436E+01 0.945E-04 -.198E-03 -.431E-03 -.170E+02 0.289E-12 0.146E+03 0.198E+02 0.166E-14 -.153E+03 -.277E+01 0.000E+00 0.677E+01 0.293E-05 -.142E-13 -.247E-03 0.657E+02 -.152E-12 -.205E+03 -.732E+02 -.437E-14 0.208E+03 0.761E+01 0.000E+00 -.370E+01 0.118E-02 -.149E-14 0.113E-02 0.848E+02 -.312E-12 0.519E+02 -.931E+02 -.139E-14 -.524E+02 0.823E+01 0.000E+00 0.559E+00 -.191E-03 -.712E-13 -.527E-03 -.794E+02 0.425E-13 -.212E+03 0.856E+02 -.244E-14 0.218E+03 -.619E+01 0.000E+00 -.583E+01 0.134E-02 0.261E-13 -.699E-03 ----------------------------------------------------------------------------------------------- 0.670E+02 -.262E-10 0.128E+03 -.284E-13 0.150E-12 -.739E-12 -.670E+02 0.000E+00 -.128E+03 -.303E-01 0.861E-11 0.272E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.95537 8.02780 1.52816 0.005409 0.000000 -0.003186 4.46247 8.02780 4.07094 0.001779 0.000000 -0.004242 5.58468 13.20545 4.57346 -0.000072 -0.001948 0.006150 5.58468 2.85015 4.57346 -0.000072 0.001948 0.006150 0.01921 0.00000 4.20153 -0.001825 0.000000 -0.001528 3.40694 0.00000 1.34790 -0.001356 0.000000 -0.001216 2.87318 4.94936 2.17959 0.000664 0.002741 -0.003156 2.87318 11.10624 2.17959 0.000664 -0.002741 -0.003156 8.87515 12.17395 3.26083 0.000887 -0.006667 -0.002373 8.87515 3.88165 3.26083 0.000887 0.006667 -0.002373 1.40166 12.19858 7.98319 0.004299 -0.001340 -0.002256 1.40166 3.85702 7.98319 0.004299 0.001340 -0.002256 8.39317 0.00000 8.22866 -0.008573 0.000000 -0.001725 3.45843 8.02780 7.96604 -0.008535 0.000000 -0.001872 6.17433 11.78673 8.21102 0.006533 0.001028 -0.005425 6.17433 4.26887 8.21102 0.006533 -0.001028 -0.005425 8.53604 13.35021 6.15840 -0.044562 -0.002144 0.019282 8.53604 2.70539 6.15840 -0.044562 0.002144 0.019282 3.79026 10.75105 5.93742 -0.020521 0.015974 0.025037 3.79026 5.30455 5.93742 -0.020521 -0.015974 0.025037 8.52261 13.28542 9.90466 -0.009807 -0.001760 -0.000255 8.52261 2.77018 9.90466 -0.009807 0.001760 -0.000255 3.57301 10.75851 9.81404 -0.013446 0.019199 -0.039755 3.57301 5.29709 9.81404 -0.013446 -0.019199 -0.039755 1.38156 8.02780 2.77207 0.000824 0.000000 0.001655 7.56270 8.02780 4.89579 -0.000135 0.000000 0.003665 2.76025 14.11735 3.69284 -0.001261 0.001592 0.001133 2.76025 1.93825 3.69284 -0.001261 -0.001592 0.001133 6.44654 0.00000 2.01020 -0.005786 0.000000 0.007502 0.40202 0.00000 1.01826 0.002093 0.000000 0.005541 5.69151 5.71557 1.17124 -0.002492 -0.005347 0.005477 5.69151 10.34003 1.17124 -0.002492 0.005347 0.005477 4.77168 11.63767 6.59947 -0.008407 -0.003772 -0.011996 4.77168 4.41793 6.59947 -0.008407 0.003772 -0.011996 9.50536 12.28326 6.44695 0.012477 -0.009426 -0.000356 9.50536 3.77234 6.44695 0.012477 0.009426 -0.000356 7.19697 13.04352 6.66522 0.029360 0.007129 -0.013420 7.19697 3.01208 6.66522 0.029360 -0.007129 -0.013420 9.03098 14.68074 6.61072 0.001821 0.001248 -0.006847 9.03098 1.37486 6.61072 0.001821 -0.001248 -0.006847 3.94126 9.35079 6.38882 0.002353 0.006308 -0.012833 3.94126 6.70481 6.38882 0.002353 -0.006308 -0.012833 2.39003 11.24440 6.19239 0.017307 0.001513 -0.000129 2.39003 4.81120 6.19239 0.017307 -0.001513 -0.000129 8.42198 13.47494 4.63098 0.007934 0.003858 0.004287 8.42198 2.58066 4.63098 0.007934 -0.003858 0.004287 4.03878 10.78564 4.45867 0.007873 -0.005048 -0.005505 4.03878 5.26996 4.45867 0.007873 0.005048 -0.005505 1.47039 8.02780 7.13243 0.001817 0.000000 -0.005815 7.81737 10.47901 3.18037 -0.013083 0.002208 -0.005009 7.81737 5.57659 3.18037 -0.013083 -0.002208 -0.005009 2.09173 14.03622 7.11080 -0.007261 0.000268 0.000858 2.09173 2.01938 7.11080 -0.007261 -0.000268 0.000858 7.33854 10.12274 7.51551 0.024516 0.001331 0.000229 7.33854 5.93286 7.51551 0.024516 -0.001331 0.000229 0.80850 10.99656 4.01032 -0.000347 0.002966 0.003680 0.80850 5.05904 4.01032 -0.000347 -0.002966 0.003680 2.98470 11.99328 9.15867 0.009290 -0.012703 0.012809 2.98470 4.06232 9.15867 0.009290 0.012703 0.012809 7.74963 12.06935 9.43885 0.002010 0.001599 0.006425 7.74963 3.98625 9.43885 0.002010 -0.001599 0.006425 0.24524 13.24488 9.21309 0.014506 0.005578 -0.006249 0.24524 2.81072 9.21309 0.014506 -0.005578 -0.006249 7.77308 14.50757 9.37670 0.001326 0.000926 -0.004749 7.77308 1.54803 9.37670 0.001326 -0.000926 -0.004749 2.85779 9.56800 9.14373 -0.001822 -0.004963 -0.001006 2.85779 6.48760 9.14373 -0.001822 0.004963 -0.001006 5.00981 10.70350 9.42572 0.008236 -0.007580 0.001425 5.00981 5.35210 9.42572 0.008236 0.007580 0.001425 8.64129 13.33374 11.33888 -0.001728 -0.000272 0.009177 8.64129 2.72186 11.33888 -0.001728 0.000272 0.009177 3.36504 10.73665 11.23454 -0.005000 -0.002170 0.031553 3.36504 5.31895 11.23454 -0.005000 0.002170 0.031553 5.36008 8.02780 8.66687 0.005947 0.000000 0.001783 6.51127 0.00000 7.33182 -0.006178 0.000000 -0.003767 0.74183 0.00000 8.82332 0.011444 0.000000 0.010281 0.58223 2.95755 2.00488 -0.002136 0.001720 -0.004155 0.58223 13.09805 2.00488 -0.002136 -0.001720 -0.004155 5.28475 13.61475 8.71070 -0.013129 -0.004491 -0.011446 5.28475 2.44085 8.71070 -0.013129 0.004491 -0.011446 0.43273 10.39674 8.63861 0.000974 -0.001804 0.001180 0.43273 5.65886 8.63861 0.000974 0.001804 0.001180 7.27855 3.11949 2.07699 -0.019059 -0.007511 -0.012095 7.27855 12.93611 2.07699 -0.019059 0.007511 -0.012095 5.32690 0.00000 4.82647 0.000746 0.000000 -0.002729 0.88502 0.00000 11.40546 -0.045574 0.000000 0.027383 1.22867 8.02780 6.19409 -0.002169 0.000000 0.005262 0.64766 8.02780 7.64962 -0.005373 0.000000 0.003632 6.96239 10.44516 2.64288 0.013374 -0.005513 0.000125 6.96239 5.61044 2.64288 0.013374 0.005513 0.000125 7.77673 9.76342 3.87664 0.004700 0.001779 -0.004986 7.77673 6.29218 3.87664 0.004700 -0.001779 -0.004986 2.38749 13.84243 6.19923 0.003257 -0.001907 -0.000843 2.38749 2.21317 6.19923 0.003257 0.001907 -0.000843 1.20150 14.45802 7.01378 0.004353 -0.000334 0.002855 1.20150 1.59758 7.01378 0.004353 0.000334 0.002855 8.29206 10.24872 7.73464 -0.017262 -0.004954 -0.002782 8.29206 5.80688 7.73464 -0.017262 0.004954 -0.002782 7.29850 9.68829 6.64313 0.003028 0.004551 0.003340 7.29850 6.36731 6.64313 0.003028 -0.004551 0.003340 0.80593 10.02340 3.85714 0.000036 0.002561 0.000610 0.80593 6.03220 3.85714 0.000036 -0.002561 0.000610 1.32011 11.15279 4.87148 0.001766 -0.000629 -0.002880 1.32011 4.90281 4.87148 0.001766 0.000629 -0.002880 5.48460 8.02780 9.63014 -0.001345 0.000000 -0.004671 6.24282 8.02780 8.26774 0.005383 0.000000 -0.012023 6.15873 0.00000 6.41675 0.003094 0.000000 0.008856 0.87270 0.00000 9.82488 -0.004056 0.000000 -0.019857 5.73766 0.00000 7.91962 0.005102 0.000000 0.000787 1.62556 0.00000 8.42734 -0.007305 0.000000 0.004615 1.34110 2.59937 2.57407 0.000001 -0.003656 -0.000935 1.34110 13.45623 2.57407 0.000001 0.003656 -0.000935 0.31006 2.14613 1.49273 -0.000396 0.000200 0.000394 0.31006 13.90947 1.49273 -0.000396 -0.000200 0.000394 4.49699 13.39857 9.25485 -0.004413 -0.004611 -0.000376 4.49699 2.65703 9.25485 -0.004413 0.004611 -0.000376 5.99787 14.05269 9.24434 0.012068 0.008613 0.011428 5.99787 2.00291 9.24434 0.012068 -0.008613 0.011428 9.52372 10.70918 9.41667 0.002087 0.002556 0.004100 9.52372 5.34642 9.41667 0.002087 -0.002556 0.004100 1.27365 9.92857 8.97063 0.002115 0.000518 -0.001336 1.27365 6.12703 8.97063 0.002115 -0.000518 -0.001336 7.10263 2.17214 1.84899 0.004471 0.017474 0.005794 7.10263 13.88346 1.84899 0.004471 -0.017474 0.005794 6.71944 3.71423 1.51969 0.008724 -0.008297 0.009530 6.71944 12.34137 1.51969 0.008724 0.008297 0.009530 5.68069 0.00000 3.89156 -0.004798 0.000000 0.002048 0.02294 0.00000 11.85596 0.025291 0.000000 -0.025649 4.35329 0.00000 4.73856 -0.005081 0.000000 0.000013 1.57412 0.00000 12.08570 -0.013126 0.000000 -0.002192 ----------------------------------------------------------------------------------- total drift: -0.039231 -0.000000 -0.001353 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4840547627 eV energy without entropy= -680.4840547627 energy(sigma->0) = -680.48405476 d Force = 0.1307695E-03[ 0.131E-03, 0.130E-03] d Energy = 0.1379460E-03-0.718E-05 d Force =-0.2442853E+00[-0.244E+00,-0.244E+00] d Ewald =-0.2442850E+00-0.366E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000138 1 .order -0.000131 -0.000130 -0.000131 (g-gl).g = 0.213E-02 g.g = 0.193E-02 gl.gl = 0.105E-02 g(Force) = 0.193E-02 g(Stress)= 0.000E+00 ortho =-0.156E-03 gamma = 2.02755 trial = 0.08051 opt step = 0.32202 (harmonic = 0.32202) maximal distance =0.00261671 next E = -680.484446 (d E = -0.00053) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2950709E-03 (-0.1845947E-01) number of electron 559.9999994 magnetization augmentation part 34.9619474 magnetization free energy = -0.670953144958E+03 energy without entropy= -0.670953144958E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3290874E-03 (-0.3802509E-03) number of electron 559.9999994 magnetization augmentation part 34.9623090 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9444 0.9444 free energy = -0.670953474045E+03 energy without entropy= -0.670953474045E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1824715E-04 (-0.9354467E-05) number of electron 559.9999994 magnetization augmentation part 34.9621099 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5096 0.9956 2.0235 free energy = -0.670953455798E+03 energy without entropy= -0.670953455798E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2813395E-06 (-0.9599786E-05) number of electron 559.9999994 magnetization augmentation part 34.9621099 magnetization free energy = -0.670953455517E+03 energy without entropy= -0.670953455517E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0926 2 -39.8060 3 -39.5835 4 -39.5835 5 -39.9247 6 -40.5859 7 -40.4873 8 -40.4873 9 -44.2049 10 -44.2049 11 -42.4131 12 -42.4131 13 -42.3419 14 -42.3732 15 -42.3137 16 -42.3137 17 -99.0785 18 -99.0785 19 -98.7287 20 -98.7287 21 -97.1067 22 -97.1067 23 -97.2337 24 -97.2337 25 -98.1471 26 -98.3610 27 -98.1886 28 -98.1886 29 -98.1028 30 -97.5044 31 -98.1236 32 -98.1236 33 -78.2755 34 -78.2755 35 -78.5325 36 -78.5325 37 -78.5155 38 -78.5155 39 -78.6908 40 -78.6908 41 -78.2767 42 -78.2767 43 -78.4060 44 -78.4060 45 -78.9765 46 -78.9765 47 -78.2545 48 -78.2545 49 -79.3932 50 -80.2930 51 -80.2930 52 -78.9255 53 -78.9255 54 -78.9979 55 -78.9979 56 -79.9815 57 -79.9815 58 -77.0453 59 -77.0453 60 -76.8801 61 -76.8801 62 -76.8369 63 -76.8369 64 -76.9899 65 -76.9899 66 -77.2200 67 -77.2200 68 -76.9470 69 -76.9470 70 -76.1870 71 -76.1870 72 -76.3037 73 -76.3037 74 -78.5391 75 -78.6457 76 -77.9749 77 -80.2103 78 -80.2103 79 -78.1351 80 -78.1351 81 -78.5521 82 -78.5521 83 -80.3655 84 -80.3655 85 -79.5855 86 -77.9185 87 -43.4470 88 -43.2280 89 -43.3025 90 -43.3025 91 -43.5179 92 -43.5179 93 -42.7856 94 -42.7856 95 -42.4311 96 -42.4311 97 -42.3753 98 -42.3753 99 -42.8875 100 -42.8875 101 -43.6310 102 -43.6310 103 -42.6332 104 -42.6332 105 -42.3588 106 -42.4937 107 -42.3567 108 -40.8308 109 -42.5871 110 -42.2708 111 -43.2222 112 -43.2222 113 -43.4001 114 -43.4001 115 -41.7091 116 -41.7091 117 -41.4581 118 -41.4581 119 -42.1813 120 -42.1813 121 -41.3586 122 -41.3586 123 -43.6857 124 -43.6857 125 -43.7793 126 -43.7793 127 -42.9183 128 -41.6966 129 -43.4587 130 -41.9953 E-fermi : -2.6556 XC(G=0): -3.8655 alpha+bet : -3.0568 Fermi energy: -2.6556451996 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7930 2.00000 2 -33.3008 2.00000 3 -33.2097 2.00000 4 -33.2096 2.00000 5 -32.6404 2.00000 6 -32.5327 2.00000 7 -32.3261 2.00000 8 -32.3256 2.00000 9 -27.5074 2.00000 10 -27.5003 2.00000 11 -27.0980 2.00000 12 -27.0897 2.00000 13 -25.5927 2.00000 14 -25.5864 2.00000 15 -25.4543 2.00000 16 -25.4487 2.00000 17 -24.9937 2.00000 18 -24.9918 2.00000 19 -24.7844 2.00000 20 -24.7814 2.00000 21 -24.7537 2.00000 22 -24.7518 2.00000 23 -24.4968 2.00000 24 -24.4951 2.00000 25 -24.2598 2.00000 26 -24.1103 2.00000 27 -23.7472 2.00000 28 -23.7173 2.00000 29 -23.6759 2.00000 30 -23.6601 2.00000 31 -23.4028 2.00000 32 -23.3474 2.00000 33 -23.3364 2.00000 34 -23.3090 2.00000 35 -23.3081 2.00000 36 -23.2653 2.00000 37 -23.1984 2.00000 38 -23.1830 2.00000 39 -23.1107 2.00000 40 -23.1033 2.00000 41 -23.0218 2.00000 42 -22.9620 2.00000 43 -22.8975 2.00000 44 -22.8787 2.00000 45 -22.8324 2.00000 46 -22.7627 2.00000 47 -22.7597 2.00000 48 -22.7437 2.00000 49 -22.7382 2.00000 50 -22.3822 2.00000 51 -21.5180 2.00000 52 -21.5073 2.00000 53 -21.4296 2.00000 54 -21.4264 2.00000 55 -21.3885 2.00000 56 -21.3660 2.00000 57 -21.3324 2.00000 58 -21.3177 2.00000 59 -21.2682 2.00000 60 -21.2569 2.00000 61 -21.2408 2.00000 62 -21.2265 2.00000 63 -17.9891 2.00000 64 -17.8903 2.00000 65 -17.8220 2.00000 66 -17.7740 2.00000 67 -17.7594 2.00000 68 -17.6723 2.00000 69 -17.6403 2.00000 70 -17.3115 2.00000 71 -17.2326 2.00000 72 -17.1724 2.00000 73 -17.1396 2.00000 74 -16.8274 2.00000 75 -16.7806 2.00000 76 -16.7531 2.00000 77 -16.7275 2.00000 78 -16.7120 2.00000 79 -16.7037 2.00000 80 -16.6395 2.00000 81 -16.6381 2.00000 82 -16.5406 2.00000 83 -16.1667 2.00000 84 -16.1559 2.00000 85 -16.0686 2.00000 86 -16.0655 2.00000 87 -16.0331 2.00000 88 -16.0149 2.00000 89 -15.8880 2.00000 90 -15.8706 2.00000 91 -15.8490 2.00000 92 -15.8402 2.00000 93 -15.8298 2.00000 94 -15.8249 2.00000 95 -13.4763 2.00000 96 -13.3197 2.00000 97 -13.1926 2.00000 98 -13.1126 2.00000 99 -12.9946 2.00000 100 -12.8162 2.00000 101 -12.6399 2.00000 102 -12.5444 2.00000 103 -12.4089 2.00000 104 -12.3587 2.00000 105 -12.2313 2.00000 106 -12.2163 2.00000 107 -12.1911 2.00000 108 -12.0486 2.00000 109 -11.8384 2.00000 110 -11.8382 2.00000 111 -11.7413 2.00000 112 -11.6746 2.00000 113 -11.6665 2.00000 114 -11.5994 2.00000 115 -11.5396 2.00000 116 -11.3424 2.00000 117 -11.3167 2.00000 118 -11.1649 2.00000 119 -11.0913 2.00000 120 -11.0229 2.00000 121 -10.9663 2.00000 122 -10.9572 2.00000 123 -10.8935 2.00000 124 -10.8487 2.00000 125 -10.7602 2.00000 126 -10.7524 2.00000 127 -10.7036 2.00000 128 -10.6612 2.00000 129 -10.5861 2.00000 130 -10.5821 2.00000 131 -10.4953 2.00000 132 -10.4053 2.00000 133 -10.3877 2.00000 134 -10.2025 2.00000 135 -10.1593 2.00000 136 -10.0958 2.00000 137 -10.0802 2.00000 138 -10.0431 2.00000 139 -9.9518 2.00000 140 -9.9209 2.00000 141 -9.6931 2.00000 142 -9.6560 2.00000 143 -9.5521 2.00000 144 -9.4181 2.00000 145 -9.3743 2.00000 146 -9.3741 2.00000 147 -9.3443 2.00000 148 -9.2790 2.00000 149 -9.2539 2.00000 150 -8.9929 2.00000 151 -8.9740 2.00000 152 -8.9143 2.00000 153 -8.8988 2.00000 154 -8.7008 2.00000 155 -8.4027 2.00000 156 -8.3648 2.00000 157 -8.3477 2.00000 158 -8.3220 2.00000 159 -8.2193 2.00000 160 -8.1697 2.00000 161 -8.0568 2.00000 162 -8.0105 2.00000 163 -7.9654 2.00000 164 -7.9048 2.00000 165 -7.8979 2.00000 166 -7.8372 2.00000 167 -7.8025 2.00000 168 -7.7700 2.00000 169 -7.7412 2.00000 170 -7.6708 2.00000 171 -7.6668 2.00000 172 -7.5811 2.00000 173 -7.5066 2.00000 174 -7.4519 2.00000 175 -7.4433 2.00000 176 -7.3300 2.00000 177 -7.3248 2.00000 178 -7.2845 2.00000 179 -7.2825 2.00000 180 -7.2405 2.00000 181 -7.2254 2.00000 182 -7.1952 2.00000 183 -7.1755 2.00000 184 -7.1056 2.00000 185 -7.0640 2.00000 186 -7.0629 2.00000 187 -7.0015 2.00000 188 -6.9805 2.00000 189 -6.9298 2.00000 190 -6.9057 2.00000 191 -6.8956 2.00000 192 -6.8337 2.00000 193 -6.7594 2.00000 194 -6.7018 2.00000 195 -6.6998 2.00000 196 -6.6426 2.00000 197 -6.6072 2.00000 198 -6.5325 2.00000 199 -6.4580 2.00000 200 -6.4443 2.00000 201 -6.4099 2.00000 202 -6.3348 2.00000 203 -6.2418 2.00000 204 -6.2189 2.00000 205 -6.1948 2.00000 206 -6.1233 2.00000 207 -6.1143 2.00000 208 -6.0874 2.00000 209 -6.0781 2.00000 210 -6.0629 2.00000 211 -6.0484 2.00000 212 -6.0207 2.00000 213 -6.0090 2.00000 214 -6.0073 2.00000 215 -6.0015 2.00000 216 -5.9705 2.00000 217 -5.9444 2.00000 218 -5.9359 2.00000 219 -5.9004 2.00000 220 -5.8853 2.00000 221 -5.8803 2.00000 222 -5.8750 2.00000 223 -5.8157 2.00000 224 -5.8065 2.00000 225 -5.7803 2.00000 226 -5.7736 2.00000 227 -5.7537 2.00000 228 -5.7308 2.00000 229 -5.6960 2.00000 230 -5.6786 2.00000 231 -5.6566 2.00000 232 -5.6409 2.00000 233 -5.6290 2.00000 234 -5.5418 2.00000 235 -5.5257 2.00000 236 -5.4649 2.00000 237 -5.4187 2.00000 238 -5.3189 2.00000 239 -5.2926 2.00000 240 -5.2599 2.00000 241 -5.2191 2.00000 242 -5.1928 2.00000 243 -5.1600 2.00000 244 -5.1549 2.00000 245 -5.1350 2.00000 246 -5.1062 2.00000 247 -5.0930 2.00000 248 -5.0842 2.00000 249 -5.0667 2.00000 250 -5.0425 2.00000 251 -5.0190 2.00000 252 -5.0150 2.00000 253 -5.0058 2.00000 254 -4.9899 2.00000 255 -4.9644 2.00000 256 -4.9314 2.00000 257 -4.8771 2.00000 258 -4.8281 2.00000 259 -4.8093 2.00000 260 -4.7864 2.00000 261 -4.7859 2.00000 262 -4.7436 2.00000 263 -4.7288 2.00000 264 -4.7049 2.00000 265 -4.6820 2.00000 266 -4.5772 2.00000 267 -4.4585 2.00000 268 -4.3185 2.00000 269 -3.9185 2.00000 270 -3.7467 2.00000 271 -3.6068 2.00000 272 -3.4682 2.00000 273 -3.1632 2.00000 274 -3.1081 2.00000 275 -3.1042 2.00000 276 -3.0772 2.00000 277 -3.0278 2.00000 278 -2.9460 2.00000 279 -2.9234 2.00000 280 -2.9027 2.00000 281 -0.5588 0.00000 282 0.2226 0.00000 283 0.2599 0.00000 284 0.6988 0.00000 285 1.1251 0.00000 286 1.1853 0.00000 287 1.2001 0.00000 288 1.3686 0.00000 289 1.4649 0.00000 290 1.5501 0.00000 291 1.7381 0.00000 292 1.7663 0.00000 293 1.8151 0.00000 294 1.8572 0.00000 295 1.9856 0.00000 296 2.0522 0.00000 297 2.0950 0.00000 298 2.1866 0.00000 299 2.2385 0.00000 300 2.2665 0.00000 301 2.3613 0.00000 302 2.3855 0.00000 303 2.4401 0.00000 304 2.4788 0.00000 305 2.5857 0.00000 306 2.6383 0.00000 307 2.7051 0.00000 308 2.7819 0.00000 309 2.7936 0.00000 310 2.8040 0.00000 311 2.8610 0.00000 312 2.8818 0.00000 313 2.9170 0.00000 314 2.9688 0.00000 315 3.0582 0.00000 316 3.0692 0.00000 317 3.1427 0.00000 318 3.1731 0.00000 319 3.1936 0.00000 320 3.2024 0.00000 321 3.2920 0.00000 322 3.2953 0.00000 323 3.3410 0.00000 324 3.3828 0.00000 325 3.4250 0.00000 326 3.4386 0.00000 327 3.5061 0.00000 328 3.5168 0.00000 329 3.5535 0.00000 330 3.5570 0.00000 331 3.6200 0.00000 332 3.6743 0.00000 333 3.6783 0.00000 334 3.7305 0.00000 335 3.7322 0.00000 336 3.7695 0.00000 337 3.7974 0.00000 338 3.8414 0.00000 339 3.8842 0.00000 340 3.8934 0.00000 341 3.9465 0.00000 342 3.9483 0.00000 343 3.9867 0.00000 344 4.0208 0.00000 345 4.0327 0.00000 346 4.0523 0.00000 347 4.0585 0.00000 348 4.0923 0.00000 349 4.1316 0.00000 350 4.1467 0.00000 351 4.1769 0.00000 352 4.1832 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7930 2.00000 2 -33.3008 2.00000 3 -33.2097 2.00000 4 -33.2096 2.00000 5 -32.6404 2.00000 6 -32.5327 2.00000 7 -32.3261 2.00000 8 -32.3256 2.00000 9 -27.5073 2.00000 10 -27.5002 2.00000 11 -27.0982 2.00000 12 -27.0899 2.00000 13 -25.5921 2.00000 14 -25.5858 2.00000 15 -25.4549 2.00000 16 -25.4493 2.00000 17 -24.9938 2.00000 18 -24.9919 2.00000 19 -24.7844 2.00000 20 -24.7814 2.00000 21 -24.7538 2.00000 22 -24.7519 2.00000 23 -24.4964 2.00000 24 -24.4947 2.00000 25 -24.2598 2.00000 26 -24.1103 2.00000 27 -23.7467 2.00000 28 -23.7168 2.00000 29 -23.6783 2.00000 30 -23.6620 2.00000 31 -23.4022 2.00000 32 -23.3463 2.00000 33 -23.3337 2.00000 34 -23.3099 2.00000 35 -23.3070 2.00000 36 -23.2648 2.00000 37 -23.1986 2.00000 38 -23.1832 2.00000 39 -23.1083 2.00000 40 -23.1021 2.00000 41 -23.0219 2.00000 42 -22.9632 2.00000 43 -22.8999 2.00000 44 -22.8802 2.00000 45 -22.8322 2.00000 46 -22.7622 2.00000 47 -22.7590 2.00000 48 -22.7446 2.00000 49 -22.7391 2.00000 50 -22.3822 2.00000 51 -21.5155 2.00000 52 -21.5051 2.00000 53 -21.4213 2.00000 54 -21.4204 2.00000 55 -21.3881 2.00000 56 -21.3627 2.00000 57 -21.3422 2.00000 58 -21.3274 2.00000 59 -21.2697 2.00000 60 -21.2588 2.00000 61 -21.2409 2.00000 62 -21.2265 2.00000 63 -17.9923 2.00000 64 -17.8903 2.00000 65 -17.8222 2.00000 66 -17.7686 2.00000 67 -17.7598 2.00000 68 -17.6836 2.00000 69 -17.6447 2.00000 70 -17.3112 2.00000 71 -17.2322 2.00000 72 -17.1426 2.00000 73 -17.1370 2.00000 74 -16.8274 2.00000 75 -16.7804 2.00000 76 -16.7531 2.00000 77 -16.7268 2.00000 78 -16.7122 2.00000 79 -16.7053 2.00000 80 -16.6384 2.00000 81 -16.6374 2.00000 82 -16.5610 2.00000 83 -16.1658 2.00000 84 -16.1565 2.00000 85 -16.0700 2.00000 86 -16.0658 2.00000 87 -16.0337 2.00000 88 -16.0148 2.00000 89 -15.8872 2.00000 90 -15.8709 2.00000 91 -15.8489 2.00000 92 -15.8384 2.00000 93 -15.8305 2.00000 94 -15.8250 2.00000 95 -13.4269 2.00000 96 -13.2687 2.00000 97 -13.1839 2.00000 98 -13.1186 2.00000 99 -13.0536 2.00000 100 -12.8992 2.00000 101 -12.6362 2.00000 102 -12.5436 2.00000 103 -12.4057 2.00000 104 -12.3566 2.00000 105 -12.2331 2.00000 106 -12.2159 2.00000 107 -12.1924 2.00000 108 -12.0461 2.00000 109 -11.8765 2.00000 110 -11.8604 2.00000 111 -11.7573 2.00000 112 -11.6616 2.00000 113 -11.6305 2.00000 114 -11.5268 2.00000 115 -11.5239 2.00000 116 -11.3309 2.00000 117 -11.3225 2.00000 118 -11.1940 2.00000 119 -11.1018 2.00000 120 -11.0624 2.00000 121 -10.9345 2.00000 122 -10.9107 2.00000 123 -10.9081 2.00000 124 -10.8496 2.00000 125 -10.7978 2.00000 126 -10.7955 2.00000 127 -10.7439 2.00000 128 -10.6548 2.00000 129 -10.5743 2.00000 130 -10.5664 2.00000 131 -10.4392 2.00000 132 -10.4098 2.00000 133 -10.3729 2.00000 134 -10.1681 2.00000 135 -10.1544 2.00000 136 -10.0917 2.00000 137 -10.0851 2.00000 138 -10.0455 2.00000 139 -9.9640 2.00000 140 -9.9164 2.00000 141 -9.7125 2.00000 142 -9.6790 2.00000 143 -9.5620 2.00000 144 -9.4198 2.00000 145 -9.4106 2.00000 146 -9.3491 2.00000 147 -9.3258 2.00000 148 -9.2785 2.00000 149 -9.1423 2.00000 150 -9.0415 2.00000 151 -8.9867 2.00000 152 -8.9530 2.00000 153 -8.8910 2.00000 154 -8.6771 2.00000 155 -8.4495 2.00000 156 -8.4093 2.00000 157 -8.3734 2.00000 158 -8.3059 2.00000 159 -8.2131 2.00000 160 -8.1665 2.00000 161 -7.9939 2.00000 162 -7.9905 2.00000 163 -7.9645 2.00000 164 -7.9597 2.00000 165 -7.9185 2.00000 166 -7.8388 2.00000 167 -7.7681 2.00000 168 -7.7620 2.00000 169 -7.7310 2.00000 170 -7.6475 2.00000 171 -7.6415 2.00000 172 -7.5684 2.00000 173 -7.4946 2.00000 174 -7.4857 2.00000 175 -7.4723 2.00000 176 -7.4084 2.00000 177 -7.3902 2.00000 178 -7.2815 2.00000 179 -7.2328 2.00000 180 -7.2139 2.00000 181 -7.1706 2.00000 182 -7.1532 2.00000 183 -7.1181 2.00000 184 -7.0807 2.00000 185 -7.0557 2.00000 186 -7.0458 2.00000 187 -7.0236 2.00000 188 -6.9384 2.00000 189 -6.9364 2.00000 190 -6.8856 2.00000 191 -6.8840 2.00000 192 -6.8212 2.00000 193 -6.8179 2.00000 194 -6.7162 2.00000 195 -6.7152 2.00000 196 -6.6880 2.00000 197 -6.6651 2.00000 198 -6.5296 2.00000 199 -6.4457 2.00000 200 -6.4139 2.00000 201 -6.3574 2.00000 202 -6.3054 2.00000 203 -6.2768 2.00000 204 -6.2206 2.00000 205 -6.1879 2.00000 206 -6.1470 2.00000 207 -6.1104 2.00000 208 -6.0775 2.00000 209 -6.0485 2.00000 210 -6.0476 2.00000 211 -6.0267 2.00000 212 -6.0251 2.00000 213 -6.0140 2.00000 214 -5.9999 2.00000 215 -5.9884 2.00000 216 -5.9881 2.00000 217 -5.9723 2.00000 218 -5.9528 2.00000 219 -5.9126 2.00000 220 -5.9126 2.00000 221 -5.8657 2.00000 222 -5.8605 2.00000 223 -5.8508 2.00000 224 -5.8057 2.00000 225 -5.7942 2.00000 226 -5.7788 2.00000 227 -5.7598 2.00000 228 -5.7465 2.00000 229 -5.7010 2.00000 230 -5.6869 2.00000 231 -5.6786 2.00000 232 -5.6290 2.00000 233 -5.6148 2.00000 234 -5.5027 2.00000 235 -5.4944 2.00000 236 -5.4609 2.00000 237 -5.4054 2.00000 238 -5.3428 2.00000 239 -5.2823 2.00000 240 -5.2742 2.00000 241 -5.2029 2.00000 242 -5.1986 2.00000 243 -5.1718 2.00000 244 -5.1561 2.00000 245 -5.1531 2.00000 246 -5.1210 2.00000 247 -5.1190 2.00000 248 -5.1012 2.00000 249 -5.0829 2.00000 250 -5.0519 2.00000 251 -5.0513 2.00000 252 -5.0161 2.00000 253 -5.0157 2.00000 254 -4.9627 2.00000 255 -4.9258 2.00000 256 -4.9192 2.00000 257 -4.8831 2.00000 258 -4.8779 2.00000 259 -4.8232 2.00000 260 -4.7969 2.00000 261 -4.7739 2.00000 262 -4.7486 2.00000 263 -4.7304 2.00000 264 -4.7091 2.00000 265 -4.6896 2.00000 266 -4.5741 2.00000 267 -4.4571 2.00000 268 -4.3211 2.00000 269 -3.8728 2.00000 270 -3.7086 2.00000 271 -3.6452 2.00000 272 -3.5066 2.00000 273 -3.1656 2.00000 274 -3.1071 2.00000 275 -3.1047 2.00000 276 -3.0820 2.00000 277 -3.0107 2.00000 278 -2.9374 2.00000 279 -2.9359 2.00000 280 -2.9125 2.00000 281 -0.0659 0.00000 282 -0.0375 0.00000 283 0.5475 0.00000 284 0.7230 0.00000 285 0.7543 0.00000 286 0.9045 0.00000 287 0.9293 0.00000 288 1.2248 0.00000 289 1.6196 0.00000 290 1.7097 0.00000 291 1.7313 0.00000 292 1.7758 0.00000 293 1.8699 0.00000 294 1.8994 0.00000 295 1.9856 0.00000 296 2.0830 0.00000 297 2.1246 0.00000 298 2.1493 0.00000 299 2.2313 0.00000 300 2.3551 0.00000 301 2.3762 0.00000 302 2.4299 0.00000 303 2.5163 0.00000 304 2.5624 0.00000 305 2.5903 0.00000 306 2.6382 0.00000 307 2.6929 0.00000 308 2.7007 0.00000 309 2.7780 0.00000 310 2.8032 0.00000 311 2.8367 0.00000 312 2.8971 0.00000 313 2.9232 0.00000 314 3.0072 0.00000 315 3.0353 0.00000 316 3.1039 0.00000 317 3.1783 0.00000 318 3.1794 0.00000 319 3.2206 0.00000 320 3.2392 0.00000 321 3.2398 0.00000 322 3.2600 0.00000 323 3.2862 0.00000 324 3.3693 0.00000 325 3.4045 0.00000 326 3.4328 0.00000 327 3.4650 0.00000 328 3.4836 0.00000 329 3.5355 0.00000 330 3.5991 0.00000 331 3.6091 0.00000 332 3.6554 0.00000 333 3.6673 0.00000 334 3.7376 0.00000 335 3.7597 0.00000 336 3.7651 0.00000 337 3.7798 0.00000 338 3.8113 0.00000 339 3.8133 0.00000 340 3.8235 0.00000 341 3.8741 0.00000 342 3.9116 0.00000 343 3.9124 0.00000 344 3.9409 0.00000 345 3.9768 0.00000 346 4.0572 0.00000 347 4.0601 0.00000 348 4.1033 0.00000 349 4.1149 0.00000 350 4.1245 0.00000 351 4.1670 0.00000 352 4.1738 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.094 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.094 -1.336 0.000 0.003 -0.002 0.000 0.003 -0.001 0.000 0.000 -18.260 -0.000 0.000 -17.961 -0.000 0.000 0.001 0.003 -0.000 -18.266 0.007 -0.000 -17.966 0.007 -0.001 -0.002 0.000 0.007 -18.258 0.000 0.007 -17.958 0.000 0.000 -17.961 -0.000 0.000 -17.659 -0.000 0.000 0.001 0.003 -0.000 -17.966 0.007 -0.000 -17.664 0.007 -0.001 -0.001 0.000 0.007 -17.958 0.000 0.007 -17.657 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.000 -0.000 0.002 0.000 0.000 0.002 0.000 0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.006 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.021 0.000 -0.048 0.021 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.195 0.000 -0.223 0.090 0.000 0.190 -0.076 0.000 0.000 -0.009 0.008 0.000 0.000 0.000 3.156 0.000 0.000 -1.142 0.000 0.000 0.056 -0.040 0.000 0.000 0.000 0.047 -0.223 0.000 2.591 0.368 0.000 -0.647 -0.296 0.000 0.000 -0.037 0.005 0.008 -0.021 0.090 0.000 0.368 3.164 0.000 -0.296 -1.132 0.000 0.000 -0.016 -0.026 -0.025 0.000 0.000 -1.142 0.000 0.000 1.140 0.000 0.000 -0.049 0.033 0.000 0.000 0.000 -0.048 0.190 0.000 -0.647 -0.296 0.000 0.711 0.226 0.000 0.000 0.029 -0.003 -0.007 0.021 -0.076 0.000 -0.296 -1.132 0.000 0.226 1.111 0.000 0.000 0.013 0.020 0.024 0.000 0.000 0.056 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.040 0.000 0.000 0.033 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.009 0.000 -0.037 -0.016 0.000 0.029 0.013 0.000 0.000 0.005 -0.001 -0.001 -0.004 0.008 0.000 0.005 -0.026 0.000 -0.003 0.020 0.000 0.000 -0.001 0.002 0.001 -0.001 0.000 0.000 0.008 -0.025 0.000 -0.007 0.024 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130452 Edisp (eV): -9.53088 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127399.99609126730.51067************ 0.00000 -0.00000 714.69135 Hartree136410.48293136422.93776************ 0.00000 -0.00000 442.92836 E(xc) -2505.60161 -2509.42924 -2506.58412 -0.00000 0.00000 2.14975 Local ************************254701.40019 0.00000 -0.00000 -1107.60800 n-local -683.09761 -691.87035 -680.56636 0.00000 -0.00000 -2.76915 augment 154.49530 170.05420 155.93734 0.00000 -0.00000 -2.65301 Kinetic 10156.34362 10374.54270 10177.87303 -0.00000 -0.00000 -47.26443 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.71811 -11.19095 -8.35937 -0.00000 0.00000 0.40737 ------------------------------------------------------------------------------------- Total -5.58949 -5.71448 -3.60619 0.00000 0.00000 -0.11774 in kB -2.32361 -2.37557 -1.49913 0.00000 0.00000 -0.04895 external pressure = -2.07 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.602E+02 -.127E-11 0.134E+04 0.597E+02 -.417E-13 -.134E+04 0.583E+00 0.000E+00 -.136E+01 -.431E-03 0.151E-11 -.457E-02 -.518E+02 -.406E-11 0.874E+03 0.513E+02 -.110E-12 -.871E+03 0.555E+00 0.000E+00 -.318E+01 0.617E-03 -.149E-12 -.202E-02 0.864E+02 -.657E+02 0.666E+03 -.865E+02 0.653E+02 -.663E+03 0.102E+00 0.431E+00 -.239E+01 -.261E-02 -.440E-03 0.418E-03 0.864E+02 0.657E+02 0.666E+03 -.865E+02 -.653E+02 -.663E+03 0.102E+00 -.431E+00 -.239E+01 -.261E-02 0.440E-03 0.418E-03 -.822E+02 -.836E-12 0.775E+03 0.819E+02 0.413E-13 -.774E+03 0.329E+00 0.000E+00 -.619E+00 0.142E-02 -.336E-12 -.124E-02 -.609E+02 0.520E-11 0.134E+04 0.596E+02 0.888E-14 -.134E+04 0.131E+01 0.000E+00 -.254E+01 -.153E-03 0.611E-12 -.145E-02 -.610E+01 -.440E+02 0.135E+04 0.724E+01 0.444E+02 -.135E+04 -.105E+01 -.447E+00 -.307E+01 0.129E-02 0.170E-02 -.154E-02 -.610E+01 0.440E+02 0.135E+04 0.724E+01 -.444E+02 -.135E+04 -.105E+01 0.447E+00 -.307E+01 0.129E-02 -.170E-02 -.154E-02 -.451E+01 0.211E+02 0.230E+03 0.422E+01 -.204E+02 -.229E+03 0.292E+00 -.628E+00 -.106E+01 -.796E-04 -.109E-02 -.638E-03 -.451E+01 -.211E+02 0.230E+03 0.422E+01 0.204E+02 -.229E+03 0.292E+00 0.628E+00 -.106E+01 -.796E-04 0.109E-02 -.638E-03 -.142E+02 0.607E+01 -.130E+03 0.141E+02 -.546E+01 0.132E+03 0.873E-01 -.606E+00 -.190E+01 -.597E-03 -.634E-04 -.160E-03 -.142E+02 -.607E+01 -.130E+03 0.141E+02 0.546E+01 0.132E+03 0.873E-01 0.606E+00 -.190E+01 -.597E-03 0.634E-04 -.160E-03 0.113E+02 0.188E-12 -.151E+03 -.116E+02 -.500E-14 0.153E+03 0.303E+00 0.000E+00 -.152E+01 0.118E-03 -.345E-12 0.124E-02 0.552E+01 0.271E-12 -.135E+03 -.514E+01 -.647E-13 0.137E+03 -.394E+00 0.000E+00 -.118E+01 -.339E-03 0.913E-13 0.703E-03 -.822E+00 0.201E+02 -.151E+03 0.555E+00 -.199E+02 0.153E+03 0.265E+00 -.159E+00 -.188E+01 -.755E-03 0.106E-03 0.505E-03 -.822E+00 -.201E+02 -.151E+03 0.555E+00 0.199E+02 0.153E+03 0.265E+00 0.159E+00 -.188E+01 -.755E-03 -.106E-03 0.505E-03 0.594E+01 0.271E+02 0.786E+02 -.618E+01 -.292E+02 -.746E+02 0.222E+00 0.202E+01 -.411E+01 0.246E-02 -.423E-02 0.362E-02 0.594E+01 -.271E+02 0.786E+02 -.618E+01 0.292E+02 -.746E+02 0.222E+00 -.202E+01 -.411E+01 0.246E-02 0.423E-02 0.362E-02 -.331E+01 0.130E+02 0.109E+03 0.461E+01 -.136E+02 -.109E+03 -.130E+01 0.687E+00 -.544E+00 -.436E-04 0.381E-03 0.397E-03 -.331E+01 -.130E+02 0.109E+03 0.461E+01 0.136E+02 -.109E+03 -.130E+01 -.687E+00 -.544E+00 -.436E-04 -.381E-03 0.397E-03 0.225E+02 0.433E+02 -.859E+03 -.209E+02 -.438E+02 0.866E+03 -.162E+01 0.476E+00 -.686E+01 0.309E-02 0.259E-02 0.684E-02 0.225E+02 -.433E+02 -.859E+03 -.209E+02 0.438E+02 0.866E+03 -.162E+01 -.476E+00 -.686E+01 0.309E-02 -.259E-02 0.684E-02 -.842E+01 0.159E+02 -.845E+03 0.922E+01 -.146E+02 0.853E+03 -.833E+00 -.127E+01 -.780E+01 0.120E-02 -.254E-02 0.626E-03 -.842E+01 -.159E+02 -.845E+03 0.922E+01 0.146E+02 0.853E+03 -.833E+00 0.127E+01 -.780E+01 0.120E-02 0.254E-02 0.626E-03 0.113E+02 0.138E-11 0.866E+03 -.112E+02 -.386E-13 -.866E+03 -.157E+00 0.000E+00 0.118E+00 0.181E-03 0.929E-12 0.772E-03 -.623E+02 -.182E-11 0.287E+03 0.624E+02 -.653E-13 -.287E+03 -.115E+00 0.000E+00 -.784E+00 0.399E-02 0.910E-12 0.182E-02 -.490E+02 -.547E+02 0.622E+03 0.494E+02 0.550E+02 -.621E+03 -.337E+00 -.224E+00 -.696E+00 -.343E-03 -.107E-02 0.279E-03 -.490E+02 0.547E+02 0.622E+03 0.494E+02 -.550E+02 -.621E+03 -.337E+00 0.224E+00 -.696E+00 -.343E-03 0.107E-02 0.279E-03 0.130E+02 -.711E-12 0.100E+04 -.125E+02 0.355E-14 -.100E+04 -.620E+00 0.000E+00 0.572E+00 -.170E-02 0.368E-12 0.665E-03 0.283E+02 -.592E-11 0.110E+04 -.288E+02 -.266E-14 -.110E+04 0.565E+00 0.000E+00 0.636E+00 -.471E-03 0.559E-12 -.320E-02 0.487E+02 -.322E+02 0.110E+04 -.493E+02 0.326E+02 -.110E+04 0.532E+00 -.410E+00 0.103E+01 -.318E-03 0.661E-03 -.799E-03 0.487E+02 0.322E+02 0.110E+04 -.493E+02 -.326E+02 -.110E+04 0.532E+00 0.410E+00 0.103E+01 -.318E-03 -.661E-03 -.799E-03 -.147E+03 -.132E+03 -.143E+03 0.174E+03 0.160E+03 0.161E+03 -.265E+02 -.278E+02 -.184E+02 -.180E-02 -.603E-03 0.520E-03 -.147E+03 0.132E+03 -.143E+03 0.174E+03 -.160E+03 0.161E+03 -.265E+02 0.278E+02 -.184E+02 -.180E-02 0.603E-03 0.520E-03 -.129E+03 0.244E+03 -.301E+02 0.156E+03 -.280E+03 0.360E+02 -.273E+02 0.357E+02 -.584E+01 0.721E-02 -.781E-02 0.274E-02 -.129E+03 -.244E+03 -.301E+02 0.156E+03 0.280E+03 0.360E+02 -.273E+02 -.357E+02 -.584E+01 0.721E-02 0.781E-02 0.274E-02 0.234E+03 0.658E+02 -.131E+03 -.276E+03 -.727E+02 0.147E+03 0.424E+02 0.685E+01 -.160E+02 -.314E-03 0.262E-03 0.111E-03 0.234E+03 -.658E+02 -.131E+03 -.276E+03 0.727E+02 0.147E+03 0.424E+02 -.685E+01 -.160E+02 -.314E-03 -.262E-03 0.111E-03 -.878E+02 -.200E+03 -.839E+02 0.102E+03 0.238E+03 0.954E+02 -.139E+02 -.382E+02 -.115E+02 0.220E-03 -.777E-03 0.844E-03 -.878E+02 0.200E+03 -.839E+02 0.102E+03 -.238E+03 0.954E+02 -.139E+02 0.382E+02 -.115E+02 0.220E-03 0.777E-03 0.844E-03 -.527E+02 0.216E+03 -.557E+02 0.592E+02 -.256E+03 0.667E+02 -.651E+01 0.403E+02 -.111E+02 -.612E-03 0.895E-03 0.899E-03 -.527E+02 -.216E+03 -.557E+02 0.592E+02 0.256E+03 0.667E+02 -.651E+01 -.403E+02 -.111E+02 -.612E-03 -.895E-03 0.899E-03 0.198E+03 -.404E+02 0.110E+02 -.235E+03 0.532E+02 -.388E+01 0.371E+02 -.128E+02 -.714E+01 0.628E-03 0.281E-03 0.122E-02 0.198E+03 0.404E+02 0.110E+02 -.235E+03 -.532E+02 -.388E+01 0.371E+02 0.128E+02 -.714E+01 0.628E-03 -.281E-03 0.122E-02 0.172E+02 -.182E+02 0.611E+03 -.227E+02 0.286E+02 -.643E+03 0.539E+01 -.104E+02 0.329E+02 -.854E-03 -.741E-03 0.358E-02 0.172E+02 0.182E+02 0.611E+03 -.227E+02 -.286E+02 -.643E+03 0.539E+01 0.104E+02 0.329E+02 -.854E-03 0.741E-03 0.358E-02 -.695E+02 0.169E+02 0.654E+03 0.775E+02 -.156E+02 -.695E+03 -.794E+01 -.127E+01 0.413E+02 -.577E-04 0.177E-03 -.730E-03 -.695E+02 -.169E+02 0.654E+03 0.775E+02 0.156E+02 -.695E+03 -.794E+01 0.127E+01 0.413E+02 -.577E-04 -.177E-03 -.730E-03 0.128E+03 -.110E-11 -.170E+03 -.911E+02 -.124E-12 0.185E+03 -.367E+02 0.000E+00 -.151E+02 -.182E-02 0.193E-12 0.272E-02 -.371E+02 0.428E+02 0.631E+03 0.597E+02 -.258E+02 -.637E+03 -.226E+02 -.170E+02 0.616E+01 0.191E-02 -.114E-03 -.262E-02 -.371E+02 -.428E+02 0.631E+03 0.597E+02 0.258E+02 -.637E+03 -.226E+02 0.170E+02 0.616E+01 0.191E-02 0.114E-03 -.262E-02 -.188E+03 -.113E+03 -.224E+03 0.211E+03 0.110E+03 0.261E+03 -.227E+02 0.232E+01 -.365E+02 0.847E-03 -.124E-02 0.212E-02 -.188E+03 0.113E+03 -.224E+03 0.211E+03 -.110E+03 0.261E+03 -.227E+02 -.232E+01 -.365E+02 0.847E-03 0.124E-02 0.212E-02 -.162E+02 0.158E+03 -.307E+03 -.130E+02 -.151E+03 0.332E+03 0.292E+02 -.693E+01 -.249E+02 0.542E-02 0.385E-03 0.905E-03 -.162E+02 -.158E+03 -.307E+03 -.130E+02 0.151E+03 0.332E+03 0.292E+02 0.693E+01 -.249E+02 0.542E-02 -.385E-03 0.905E-03 0.486E+02 0.675E+02 0.539E+03 -.588E+02 -.427E+02 -.555E+03 0.101E+02 -.248E+02 0.160E+02 -.613E-03 -.855E-03 0.528E-03 0.486E+02 -.675E+02 0.539E+03 -.588E+02 0.427E+02 -.555E+03 0.101E+02 0.248E+02 0.160E+02 -.613E-03 0.855E-03 0.528E-03 0.722E+02 -.250E+03 -.645E+03 -.822E+02 0.284E+03 0.633E+03 0.100E+02 -.343E+02 0.119E+02 0.133E-02 -.270E-02 0.244E-02 0.722E+02 0.250E+03 -.645E+03 -.822E+02 -.284E+03 0.633E+03 0.100E+02 0.343E+02 0.119E+02 0.133E-02 0.270E-02 0.244E-02 0.133E+03 0.287E+03 -.751E+03 -.149E+03 -.321E+03 0.745E+03 0.161E+02 0.336E+02 0.606E+01 0.269E-02 0.322E-02 0.105E-02 0.133E+03 -.287E+03 -.751E+03 -.149E+03 0.321E+03 0.745E+03 0.161E+02 -.336E+02 0.606E+01 0.269E-02 -.322E-02 0.105E-02 -.263E+03 0.220E+02 -.655E+03 0.299E+03 -.171E+02 0.641E+03 -.361E+02 -.492E+01 0.133E+02 0.254E-04 -.321E-03 0.111E-02 -.263E+03 -.220E+02 -.655E+03 0.299E+03 0.171E+02 0.641E+03 -.361E+02 0.492E+01 0.133E+02 0.254E-04 0.321E-03 0.111E-02 0.187E+03 -.196E+03 -.719E+03 -.208E+03 0.224E+03 0.710E+03 0.210E+02 -.277E+02 0.855E+01 0.152E-02 -.628E-03 0.219E-02 0.187E+03 0.196E+03 -.719E+03 -.208E+03 -.224E+03 0.710E+03 0.210E+02 0.277E+02 0.855E+01 0.152E-02 0.628E-03 0.219E-02 0.130E+03 0.221E+03 -.657E+03 -.147E+03 -.247E+03 0.646E+03 0.168E+02 0.264E+02 0.112E+02 -.231E-02 -.183E-02 -.108E-02 0.130E+03 -.221E+03 -.657E+03 -.147E+03 0.247E+03 0.646E+03 0.168E+02 -.264E+02 0.112E+02 -.231E-02 0.183E-02 -.108E-02 -.280E+03 0.571E+02 -.751E+03 0.320E+03 -.645E+02 0.746E+03 -.402E+02 0.745E+01 0.477E+01 0.138E-02 0.792E-03 0.275E-03 -.280E+03 -.571E+02 -.751E+03 0.320E+03 0.645E+02 0.746E+03 -.402E+02 -.745E+01 0.477E+01 0.138E-02 -.792E-03 0.275E-03 0.168E+01 0.486E+02 -.125E+04 0.274E+01 -.473E+02 0.131E+04 -.443E+01 -.140E+01 -.531E+02 0.155E-02 0.235E-02 0.976E-02 0.168E+01 -.486E+02 -.125E+04 0.274E+01 0.473E+02 0.131E+04 -.443E+01 0.140E+01 -.531E+02 0.155E-02 -.235E-02 0.976E-02 0.350E+02 0.202E+02 -.125E+04 -.427E+02 -.211E+02 0.130E+04 0.772E+01 0.833E+00 -.536E+02 -.101E-02 0.807E-03 0.178E-02 0.350E+02 -.202E+02 -.125E+04 -.427E+02 0.211E+02 0.130E+04 0.772E+01 -.833E+00 -.536E+02 -.101E-02 -.807E-03 0.178E-02 -.126E+03 0.374E-11 -.584E+03 0.950E+02 -.263E-12 0.566E+03 0.315E+02 0.000E+00 0.179E+02 -.367E-04 -.375E-12 -.399E-02 0.138E+03 -.105E-11 -.260E+03 -.103E+03 -.149E-12 0.268E+03 -.356E+02 0.000E+00 -.831E+01 -.217E-02 -.119E-11 0.151E-02 -.148E+03 0.103E-11 -.569E+03 0.117E+03 0.561E-14 0.558E+03 0.303E+02 0.000E+00 0.111E+02 0.174E-03 -.324E-12 0.405E-02 -.129E+01 -.645E+02 0.901E+03 -.688E+01 0.968E+02 -.907E+03 0.819E+01 -.323E+02 0.574E+01 -.830E-03 0.124E-02 -.246E-02 -.129E+01 0.645E+02 0.901E+03 -.688E+01 -.968E+02 -.907E+03 0.819E+01 0.323E+02 0.574E+01 -.830E-03 -.124E-02 -.246E-02 0.122E+03 -.130E+03 -.567E+03 -.121E+03 0.129E+03 0.528E+03 -.113E+01 0.115E+01 0.383E+02 -.232E-02 -.120E-02 0.106E-02 0.122E+03 0.130E+03 -.567E+03 -.121E+03 -.129E+03 0.528E+03 -.113E+01 -.115E+01 0.383E+02 -.232E-02 0.120E-02 0.106E-02 0.100E+03 0.165E+03 -.547E+03 -.108E+03 -.166E+03 0.511E+03 0.806E+01 0.109E+01 0.353E+02 -.117E-03 0.110E-02 0.569E-03 0.100E+03 -.165E+03 -.547E+03 -.108E+03 0.166E+03 0.511E+03 0.806E+01 -.109E+01 0.353E+02 -.117E-03 -.110E-02 0.569E-03 0.154E+02 0.614E+01 0.861E+03 0.547E+01 0.362E+01 -.837E+03 -.209E+02 -.976E+01 -.240E+02 -.137E-02 0.200E-02 -.170E-02 0.154E+02 -.614E+01 0.861E+03 0.547E+01 -.362E+01 -.837E+03 -.209E+02 0.976E+01 -.240E+02 -.137E-02 -.200E-02 -.170E-02 0.614E+02 0.453E-12 0.273E+03 -.385E+02 0.222E-13 -.241E+03 -.229E+02 0.000E+00 -.321E+02 -.246E-02 -.178E-12 0.177E-02 -.135E+03 0.165E-11 -.950E+03 0.141E+03 0.200E-13 0.910E+03 -.538E+01 0.000E+00 0.394E+02 -.132E-01 0.107E-11 -.845E-04 0.420E+02 0.235E-12 0.870E+02 -.440E+02 -.153E-13 -.953E+02 0.192E+01 0.000E+00 0.828E+01 -.247E-03 0.280E-13 -.296E-03 0.892E+02 0.593E-13 -.935E+02 -.962E+02 -.173E-13 0.982E+02 0.705E+01 0.000E+00 -.472E+01 -.258E-03 -.534E-13 0.287E-03 0.539E+02 0.923E+01 0.149E+03 -.597E+02 -.937E+01 -.152E+03 0.581E+01 0.117E+00 0.369E+01 0.438E-03 -.508E-04 -.131E-03 0.539E+02 -.923E+01 0.149E+03 -.597E+02 0.937E+01 -.152E+03 0.581E+01 -.117E+00 0.369E+01 0.438E-03 0.508E-04 -.131E-03 -.878E+00 0.526E+02 0.311E+02 0.681E+00 -.578E+02 -.259E+02 0.179E+00 0.520E+01 -.519E+01 0.208E-03 0.323E-03 -.484E-03 -.878E+00 -.526E+02 0.311E+02 0.681E+00 0.578E+02 -.259E+02 0.179E+00 -.520E+01 -.519E+01 0.208E-03 -.323E-03 -.484E-03 -.417E+02 -.662E+01 0.732E+02 0.444E+02 0.496E+01 -.808E+02 -.269E+01 0.171E+01 0.758E+01 0.383E-04 -.108E-03 0.512E-03 -.417E+02 0.662E+01 0.732E+02 0.444E+02 -.496E+01 -.808E+02 -.269E+01 -.171E+01 0.758E+01 0.383E-04 0.108E-03 0.512E-03 0.203E+02 -.446E+02 -.191E+02 -.274E+02 0.480E+02 0.186E+02 0.706E+01 -.339E+01 0.487E+00 0.632E-03 -.413E-03 0.410E-03 0.203E+02 0.446E+02 -.191E+02 -.274E+02 -.480E+02 0.186E+02 0.706E+01 0.339E+01 0.487E+00 0.632E-03 0.413E-03 0.410E-03 -.624E+02 0.263E+02 -.693E+02 0.701E+02 -.252E+02 0.713E+02 -.771E+01 -.112E+01 -.201E+01 0.880E-03 0.662E-04 0.235E-05 -.624E+02 -.263E+02 -.693E+02 0.701E+02 0.252E+02 0.713E+02 -.771E+01 0.112E+01 -.201E+01 0.880E-03 -.662E-04 0.235E-05 -.587E+01 0.507E+02 0.534E+02 0.537E+01 -.545E+02 -.608E+02 0.527E+00 0.373E+01 0.736E+01 0.292E-03 -.427E-03 -.708E-03 -.587E+01 -.507E+02 0.534E+02 0.537E+01 0.545E+02 -.608E+02 0.527E+00 -.373E+01 0.736E+01 0.292E-03 0.427E-03 -.708E-03 0.844E+01 0.886E+02 0.974E+02 -.849E+01 -.965E+02 -.987E+02 0.679E-01 0.787E+01 0.132E+01 -.175E-03 -.197E-03 -.784E-04 0.844E+01 -.886E+02 0.974E+02 -.849E+01 0.965E+02 -.987E+02 0.679E-01 -.787E+01 0.132E+01 -.175E-03 0.197E-03 -.784E-04 -.151E+02 0.259E+01 0.139E+02 0.186E+02 -.138E+01 -.789E+01 -.347E+01 -.124E+01 -.597E+01 -.167E-03 -.400E-04 0.289E-03 -.151E+02 -.259E+01 0.139E+02 0.186E+02 0.138E+01 -.789E+01 -.347E+01 0.124E+01 -.597E+01 -.167E-03 0.400E-04 0.289E-03 -.363E+02 0.740E-12 -.217E+03 0.372E+02 -.500E-13 0.226E+03 -.910E+00 0.000E+00 -.848E+01 -.156E-03 -.109E-12 0.325E-03 -.930E+02 0.102E-12 -.529E+02 0.101E+03 -.348E-13 0.493E+02 -.773E+01 0.000E+00 0.365E+01 -.274E-03 -.834E-13 0.111E-03 0.440E+02 0.620E-13 0.526E+02 -.468E+02 -.112E-13 -.601E+02 0.279E+01 0.000E+00 0.760E+01 -.404E-03 -.113E-12 -.219E-05 -.391E+02 0.298E-12 -.179E+03 0.400E+02 -.499E-15 0.186E+03 -.788E+00 0.000E+00 -.693E+01 -.330E-03 0.312E-13 0.917E-03 0.932E+02 -.517E-12 -.116E+03 -.998E+02 -.106E-12 0.121E+03 0.664E+01 0.000E+00 -.525E+01 -.362E-03 -.137E-12 0.327E-03 -.106E+03 -.726E-13 -.560E+02 0.114E+03 -.186E-13 0.525E+02 -.773E+01 0.000E+00 0.351E+01 0.255E-03 -.197E-13 0.275E-03 -.506E+02 0.220E+02 0.967E+02 0.556E+02 -.243E+02 -.929E+02 -.508E+01 0.234E+01 -.381E+01 0.177E-03 0.138E-03 -.144E-03 -.506E+02 -.220E+02 0.967E+02 0.556E+02 0.243E+02 -.929E+02 -.508E+01 -.234E+01 -.381E+01 0.177E-03 -.138E-03 -.144E-03 0.200E+02 0.491E+02 0.193E+03 -.221E+02 -.552E+02 -.197E+03 0.210E+01 0.611E+01 0.398E+01 -.473E-05 0.251E-03 -.277E-03 0.200E+02 -.491E+02 0.193E+03 -.221E+02 0.552E+02 -.197E+03 0.210E+01 -.611E+01 0.398E+01 -.473E-05 -.251E-03 -.277E-03 0.628E+02 -.194E+02 -.164E+03 -.695E+02 0.175E+02 0.168E+03 0.671E+01 0.189E+01 -.428E+01 0.391E-03 0.213E-03 -.191E-04 0.628E+02 0.194E+02 -.164E+03 -.695E+02 -.175E+02 0.168E+03 0.671E+01 -.189E+01 -.428E+01 0.391E-03 -.213E-03 -.191E-04 -.923E+01 -.469E+02 -.163E+03 0.149E+02 0.504E+02 0.167E+03 -.571E+01 -.346E+01 -.395E+01 -.433E-03 -.135E-03 0.168E-03 -.923E+01 0.469E+02 -.163E+03 0.149E+02 -.504E+02 0.167E+03 -.571E+01 0.346E+01 -.395E+01 -.433E-03 0.135E-03 0.168E-03 0.432E+02 0.151E+02 -.192E+03 -.476E+02 -.124E+02 0.198E+03 0.441E+01 -.267E+01 -.637E+01 0.208E-03 0.415E-04 0.117E-03 0.432E+02 -.151E+02 -.192E+03 -.476E+02 0.124E+02 0.198E+03 0.441E+01 0.267E+01 -.637E+01 0.208E-03 -.415E-04 0.117E-03 -.116E+02 0.500E+02 -.132E+03 0.172E+02 -.531E+02 0.134E+03 -.559E+01 0.318E+01 -.207E+01 0.379E-03 -.127E-03 0.233E-03 -.116E+02 -.500E+02 -.132E+03 0.172E+02 0.531E+02 0.134E+03 -.559E+01 -.318E+01 -.207E+01 0.379E-03 0.127E-03 0.233E-03 0.178E+02 0.695E+02 0.167E+03 -.190E+02 -.771E+02 -.169E+03 0.127E+01 0.755E+01 0.168E+01 -.134E-03 0.330E-03 -.282E-03 0.178E+02 -.695E+02 0.167E+03 -.190E+02 0.771E+02 -.169E+03 0.127E+01 -.755E+01 0.168E+01 -.134E-03 -.330E-03 -.282E-03 0.456E+02 -.367E+02 0.197E+03 -.500E+02 0.416E+02 -.202E+03 0.438E+01 -.488E+01 0.436E+01 -.544E-06 0.236E-03 -.176E-03 0.456E+02 0.367E+02 0.197E+03 -.500E+02 -.416E+02 -.202E+03 0.438E+01 0.488E+01 0.436E+01 -.544E-06 -.236E-03 -.176E-03 -.170E+02 -.602E-13 0.146E+03 0.198E+02 0.389E-14 -.153E+03 -.277E+01 0.000E+00 0.678E+01 -.222E-03 -.383E-14 0.147E-04 0.657E+02 0.280E-12 -.205E+03 -.733E+02 0.128E-14 0.208E+03 0.762E+01 0.000E+00 -.369E+01 0.389E-03 0.163E-12 -.208E-03 0.848E+02 0.570E-12 0.519E+02 -.931E+02 0.366E-14 -.524E+02 0.822E+01 0.000E+00 0.560E+00 0.314E-03 0.533E-13 0.156E-03 -.794E+02 -.317E-12 -.212E+03 0.855E+02 -.857E-15 0.218E+03 -.618E+01 0.000E+00 -.584E+01 -.132E-03 0.200E-12 0.273E-03 ----------------------------------------------------------------------------------------------- 0.668E+02 -.452E-10 0.128E+03 -.568E-12 0.292E-12 0.549E-11 -.668E+02 0.000E+00 -.128E+03 0.194E-01 0.885E-11 0.691E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.95541 8.02780 1.52745 0.005638 0.000000 -0.001864 4.46287 8.02780 4.07082 0.001215 0.000000 -0.003521 5.58426 13.20581 4.57383 0.001273 -0.001755 0.005915 5.58426 2.84979 4.57383 0.001273 0.001755 0.005915 0.01905 0.00000 4.20121 -0.002630 0.000000 -0.001321 3.40640 0.00000 1.34797 -0.000623 0.000000 -0.000579 2.87323 4.94951 2.17959 0.000210 0.002636 -0.002599 2.87323 11.10609 2.17959 0.000210 -0.002636 -0.002599 8.87499 12.17358 3.26046 0.002141 0.004304 0.004607 8.87499 3.88202 3.26046 0.002141 -0.004304 0.004607 1.40173 12.19870 7.98334 0.006772 -0.001678 -0.000971 1.40173 3.85690 7.98334 0.006772 0.001678 -0.000971 8.39320 0.00000 8.22862 -0.007163 0.000000 -0.005004 3.45828 8.02780 7.96563 -0.007199 0.000000 -0.002667 6.17457 11.78629 8.21108 0.008784 0.000724 -0.004570 6.17457 4.26931 8.21108 0.008784 -0.000724 -0.004570 8.53617 13.34998 6.15865 -0.023548 0.000937 0.010825 8.53617 2.70562 6.15865 -0.023548 -0.000937 0.010825 3.79036 10.75109 5.93752 -0.019900 0.007329 0.009539 3.79036 5.30451 5.93752 -0.019900 -0.007329 0.009539 8.52273 13.28563 9.90493 -0.012075 -0.003757 -0.006401 8.52273 2.76997 9.90493 -0.012075 0.003757 -0.006401 3.57306 10.75836 9.81398 -0.000634 0.000738 -0.029561 3.57306 5.29724 9.81398 -0.000634 -0.000738 -0.029561 1.38174 8.02780 2.77265 0.000785 0.000000 0.000029 7.56330 8.02780 4.89621 -0.001453 0.000000 -0.000492 2.75989 14.11726 3.69286 -0.000432 0.001907 0.000547 2.75989 1.93834 3.69286 -0.000432 -0.001907 0.000547 6.44626 0.00000 2.01084 -0.005137 0.000000 0.005538 0.40174 0.00000 1.01775 0.002285 0.000000 0.006599 5.69137 5.71552 1.17140 -0.001070 -0.004428 0.004953 5.69137 10.34008 1.17140 -0.001070 0.004428 0.004953 4.77210 11.63701 6.59958 -0.003685 0.004208 -0.008392 4.77210 4.41859 6.59958 -0.003685 -0.004208 -0.008392 9.50612 12.28298 6.44706 -0.010966 0.007781 -0.004519 9.50612 3.77262 6.44706 -0.010966 -0.007781 -0.004519 7.19711 13.04361 6.66506 0.021782 -0.001117 -0.002714 7.19711 3.01199 6.66506 0.021782 0.001117 -0.002714 9.03113 14.68086 6.61027 0.001315 -0.003938 0.002455 9.03113 1.37474 6.61027 0.001315 0.003938 0.002455 3.94078 9.35068 6.38854 0.003619 0.006394 -0.012239 3.94078 6.70492 6.38854 0.003619 -0.006394 -0.012239 2.39045 11.24483 6.19247 0.011279 0.003854 0.002072 2.39045 4.81077 6.19247 0.011279 -0.003854 0.002072 8.42184 13.47516 4.63134 0.012105 -0.009197 -0.009225 8.42184 2.58044 4.63134 0.012105 0.009197 -0.009225 4.03882 10.78585 4.45854 0.007633 -0.005721 0.003244 4.03882 5.26975 4.45854 0.007633 0.005721 0.003244 1.46972 8.02780 7.13265 0.004728 0.000000 -0.003178 7.81809 10.47893 3.17975 -0.024698 -0.007300 -0.004383 7.81809 5.57667 3.17975 -0.024698 0.007300 -0.004383 2.09183 14.03614 7.11098 -0.002330 -0.000742 -0.000519 2.09183 2.01946 7.11098 -0.002330 0.000742 -0.000519 7.33992 10.12277 7.51574 0.008060 0.002276 -0.000902 7.33992 5.93283 7.51574 0.008060 -0.002276 -0.000902 0.80840 10.99679 4.01040 0.007403 0.003270 0.013451 0.80840 5.05881 4.01040 0.007403 -0.003270 0.013451 2.98517 11.99306 9.15909 -0.002287 0.000696 0.003532 2.98517 4.06254 9.15909 -0.002287 -0.000696 0.003532 7.74990 12.06959 9.43891 -0.001440 -0.002092 0.009981 7.74990 3.98601 9.43891 -0.001440 0.002092 0.009981 0.24516 13.24488 9.21298 0.019022 0.007230 0.000119 0.24516 2.81072 9.21298 0.019022 -0.007230 0.000119 7.77315 14.50737 9.37616 0.000853 0.004557 0.002770 7.77315 1.54823 9.37616 0.000853 -0.004557 0.002770 2.85781 9.56789 9.14320 -0.000145 0.002896 0.005518 2.85781 6.48771 9.14320 -0.000145 -0.002896 0.005518 5.01006 10.70316 9.42579 0.000628 -0.005677 0.002000 5.01006 5.35244 9.42579 0.000628 0.005677 0.002000 8.64124 13.33418 11.33926 -0.001426 -0.001571 0.000465 8.64124 2.72142 11.33926 -0.001426 0.001571 0.000465 3.36529 10.73588 11.23464 -0.007210 0.001376 0.023270 3.36529 5.31972 11.23464 -0.007210 -0.001376 0.023270 5.36046 8.02780 8.66572 0.001762 0.000000 -0.001481 6.51107 0.00000 7.33182 -0.003127 0.000000 -0.000302 0.74193 0.00000 8.82337 0.011922 0.000000 0.016760 0.58193 2.95748 2.00453 0.000550 0.002036 -0.001163 0.58193 13.09812 2.00453 0.000550 -0.002036 -0.001163 5.28449 13.61416 8.71043 -0.005767 -0.000776 -0.014599 5.28449 2.44144 8.71043 -0.005767 0.000776 -0.014599 0.43290 10.39702 8.63894 0.003566 -0.004504 -0.003324 0.43290 5.65858 8.63894 0.003566 0.004504 -0.003324 7.27809 3.11949 2.07737 -0.016563 -0.004989 -0.011468 7.27809 12.93611 2.07737 -0.016563 0.004989 -0.011468 5.32638 0.00000 4.82692 -0.003333 0.000000 -0.002251 0.88211 0.00000 11.40524 -0.020740 0.000000 0.029347 1.22741 8.02780 6.19453 -0.003525 0.000000 0.002628 0.64740 8.02780 7.65055 -0.004828 0.000000 0.001916 6.96278 10.44476 2.64245 0.018179 -0.003607 0.002257 6.96278 5.61084 2.64245 0.018179 0.003607 0.002257 7.77755 9.76316 3.87596 0.005868 0.003592 -0.005417 7.77755 6.29244 3.87596 0.005868 -0.003592 -0.005417 2.38739 13.84218 6.19935 0.003115 -0.001692 0.000096 2.38739 2.21342 6.19935 0.003115 0.001692 0.000096 1.20184 14.45822 7.01397 0.000136 0.001131 0.002542 1.20184 1.59738 7.01397 0.000136 -0.001131 0.002542 8.29305 10.24930 7.73523 -0.006848 -0.004101 -0.000415 8.29305 5.80630 7.73523 -0.006848 0.004101 -0.000415 7.30046 9.68896 6.64310 0.002937 0.002916 0.000646 7.30046 6.36664 6.64310 0.002937 -0.002916 0.000646 0.80604 10.02361 3.85731 0.000378 0.002744 0.000819 0.80604 6.03199 3.85731 0.000378 -0.002744 0.000819 1.32019 11.15318 4.87182 -0.003806 -0.002280 -0.013154 1.32019 4.90242 4.87182 -0.003806 0.002280 -0.013154 5.48510 8.02780 9.62887 0.002156 0.000000 -0.001100 6.24292 8.02780 8.26594 0.005473 0.000000 -0.009277 6.15837 0.00000 6.41686 0.002099 0.000000 0.007447 0.87219 0.00000 9.82530 -0.004436 0.000000 -0.028185 5.73771 0.00000 7.91994 0.005154 0.000000 -0.000412 1.62578 0.00000 8.42765 -0.007860 0.000000 0.005946 1.34089 2.59932 2.57378 -0.002586 -0.002929 -0.002808 1.34089 13.45628 2.57378 -0.002586 0.002929 -0.002808 0.30964 2.14608 1.49242 0.000298 0.000023 0.000650 0.30964 13.90952 1.49242 0.000298 -0.000023 0.000650 4.49684 13.39757 9.25436 -0.009303 -0.005174 0.003503 4.49684 2.65803 9.25436 -0.009303 0.005174 0.003503 5.99743 14.05214 9.24425 0.011897 0.008738 0.011103 5.99743 2.00346 9.24425 0.011897 -0.008738 0.011103 9.52430 10.70945 9.41713 -0.000527 0.003739 0.007757 9.52430 5.34615 9.41713 -0.000527 -0.003739 0.007757 1.27379 9.92852 8.97059 0.003127 0.000525 -0.001512 1.27379 6.12708 8.97059 0.003127 -0.000525 -0.001512 7.10210 2.17220 1.84955 0.004237 0.013794 0.004877 7.10210 13.88340 1.84955 0.004237 -0.013794 0.004877 6.71911 3.71418 1.51994 0.008006 -0.007685 0.008951 6.71911 12.34142 1.51994 0.008006 0.007685 0.008951 5.68009 0.00000 3.89209 -0.002732 0.000000 -0.001325 0.01967 0.00000 11.85468 0.017289 0.000000 -0.020792 4.35269 0.00000 4.73895 -0.001045 0.000000 0.000565 1.57068 0.00000 12.08624 -0.020538 0.000000 -0.008240 ----------------------------------------------------------------------------------- total drift: -0.059382 -0.000000 0.007148 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4843378801 eV energy without entropy= -680.4843378801 energy(sigma->0) = -680.48433788 d Force = 0.2469258E-03[ 0.999E-04, 0.394E-03] d Energy = 0.2831175E-03-0.362E-04 d Force =-0.7310916E+00[-0.730E+00,-0.732E+00] d Ewald =-0.7310915E+00-0.943E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.7908088E-04 (-0.2178060E-02) number of electron 559.9999994 magnetization augmentation part 34.9619958 magnetization free energy = -0.670953376717E+03 energy without entropy= -0.670953376717E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.4103722E-04 (-0.5042582E-04) number of electron 559.9999994 magnetization augmentation part 34.9621567 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9307 0.9307 free energy = -0.670953417754E+03 energy without entropy= -0.670953417754E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) : 0.2083289E-05 (-0.1112232E-05) number of electron 559.9999994 magnetization augmentation part 34.9621567 magnetization free energy = -0.670953415671E+03 energy without entropy= -0.670953415671E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0930 2 -39.8057 3 -39.5832 4 -39.5832 5 -39.9239 6 -40.5857 7 -40.4871 8 -40.4871 9 -44.2046 10 -44.2046 11 -42.4133 12 -42.4133 13 -42.3416 14 -42.3727 15 -42.3137 16 -42.3137 17 -99.0777 18 -99.0777 19 -98.7287 20 -98.7287 21 -97.1068 22 -97.1068 23 -97.2337 24 -97.2337 25 -98.1468 26 -98.3607 27 -98.1883 28 -98.1883 29 -98.1023 30 -97.5042 31 -98.1238 32 -98.1238 33 -78.2756 34 -78.2756 35 -78.5342 36 -78.5342 37 -78.5152 38 -78.5152 39 -78.6893 40 -78.6893 41 -78.2766 42 -78.2766 43 -78.4056 44 -78.4056 45 -78.9733 46 -78.9733 47 -78.2542 48 -78.2542 49 -79.3924 50 -80.2940 51 -80.2940 52 -78.9259 53 -78.9259 54 -78.9964 55 -78.9964 56 -79.9809 57 -79.9809 58 -77.0442 59 -77.0442 60 -76.8782 61 -76.8782 62 -76.8370 63 -76.8370 64 -76.9894 65 -76.9894 66 -77.2212 67 -77.2212 68 -76.9478 69 -76.9478 70 -76.1897 71 -76.1897 72 -76.3036 73 -76.3036 74 -78.5389 75 -78.6451 76 -77.9740 77 -80.2099 78 -80.2099 79 -78.1356 80 -78.1356 81 -78.5522 82 -78.5522 83 -80.3654 84 -80.3654 85 -79.5859 86 -77.9191 87 -43.4467 88 -43.2280 89 -43.3019 90 -43.3019 91 -43.5175 92 -43.5175 93 -42.7854 94 -42.7854 95 -42.4312 96 -42.4312 97 -42.3765 98 -42.3765 99 -42.8873 100 -42.8873 101 -43.6305 102 -43.6305 103 -42.6317 104 -42.6317 105 -42.3579 106 -42.4939 107 -42.3565 108 -40.8295 109 -42.5870 110 -42.2704 111 -43.2213 112 -43.2213 113 -43.3999 114 -43.3999 115 -41.7099 116 -41.7099 117 -41.4581 118 -41.4581 119 -42.1820 120 -42.1820 121 -41.3586 122 -41.3586 123 -43.6859 124 -43.6859 125 -43.7794 126 -43.7794 127 -42.9183 128 -41.6998 129 -43.4586 130 -41.9931 E-fermi : -2.6556 XC(G=0): -3.8664 alpha+bet : -3.0568 Fermi energy: -2.6555938385 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7934 2.00000 2 -33.3006 2.00000 3 -33.2094 2.00000 4 -33.2093 2.00000 5 -32.6395 2.00000 6 -32.5324 2.00000 7 -32.3258 2.00000 8 -32.3253 2.00000 9 -27.5063 2.00000 10 -27.4992 2.00000 11 -27.0982 2.00000 12 -27.0899 2.00000 13 -25.5927 2.00000 14 -25.5864 2.00000 15 -25.4544 2.00000 16 -25.4487 2.00000 17 -24.9938 2.00000 18 -24.9919 2.00000 19 -24.7843 2.00000 20 -24.7813 2.00000 21 -24.7534 2.00000 22 -24.7515 2.00000 23 -24.4959 2.00000 24 -24.4942 2.00000 25 -24.2600 2.00000 26 -24.1098 2.00000 27 -23.7473 2.00000 28 -23.7174 2.00000 29 -23.6757 2.00000 30 -23.6599 2.00000 31 -23.4021 2.00000 32 -23.3471 2.00000 33 -23.3365 2.00000 34 -23.3081 2.00000 35 -23.3077 2.00000 36 -23.2649 2.00000 37 -23.1964 2.00000 38 -23.1809 2.00000 39 -23.1109 2.00000 40 -23.1036 2.00000 41 -23.0220 2.00000 42 -22.9625 2.00000 43 -22.8979 2.00000 44 -22.8790 2.00000 45 -22.8321 2.00000 46 -22.7622 2.00000 47 -22.7595 2.00000 48 -22.7436 2.00000 49 -22.7385 2.00000 50 -22.3819 2.00000 51 -21.5178 2.00000 52 -21.5072 2.00000 53 -21.4300 2.00000 54 -21.4268 2.00000 55 -21.3883 2.00000 56 -21.3659 2.00000 57 -21.3326 2.00000 58 -21.3180 2.00000 59 -21.2675 2.00000 60 -21.2560 2.00000 61 -21.2415 2.00000 62 -21.2271 2.00000 63 -17.9887 2.00000 64 -17.8900 2.00000 65 -17.8217 2.00000 66 -17.7741 2.00000 67 -17.7596 2.00000 68 -17.6719 2.00000 69 -17.6401 2.00000 70 -17.3119 2.00000 71 -17.2329 2.00000 72 -17.1721 2.00000 73 -17.1399 2.00000 74 -16.8272 2.00000 75 -16.7804 2.00000 76 -16.7529 2.00000 77 -16.7273 2.00000 78 -16.7117 2.00000 79 -16.7034 2.00000 80 -16.6393 2.00000 81 -16.6378 2.00000 82 -16.5403 2.00000 83 -16.1659 2.00000 84 -16.1550 2.00000 85 -16.0678 2.00000 86 -16.0651 2.00000 87 -16.0328 2.00000 88 -16.0146 2.00000 89 -15.8877 2.00000 90 -15.8703 2.00000 91 -15.8488 2.00000 92 -15.8399 2.00000 93 -15.8295 2.00000 94 -15.8246 2.00000 95 -13.4755 2.00000 96 -13.3189 2.00000 97 -13.1925 2.00000 98 -13.1125 2.00000 99 -12.9942 2.00000 100 -12.8156 2.00000 101 -12.6397 2.00000 102 -12.5442 2.00000 103 -12.4086 2.00000 104 -12.3583 2.00000 105 -12.2307 2.00000 106 -12.2156 2.00000 107 -12.1911 2.00000 108 -12.0486 2.00000 109 -11.8384 2.00000 110 -11.8383 2.00000 111 -11.7413 2.00000 112 -11.6746 2.00000 113 -11.6665 2.00000 114 -11.5993 2.00000 115 -11.5397 2.00000 116 -11.3424 2.00000 117 -11.3167 2.00000 118 -11.1651 2.00000 119 -11.0904 2.00000 120 -11.0225 2.00000 121 -10.9662 2.00000 122 -10.9574 2.00000 123 -10.8934 2.00000 124 -10.8487 2.00000 125 -10.7601 2.00000 126 -10.7523 2.00000 127 -10.7037 2.00000 128 -10.6613 2.00000 129 -10.5860 2.00000 130 -10.5822 2.00000 131 -10.4951 2.00000 132 -10.4045 2.00000 133 -10.3882 2.00000 134 -10.2023 2.00000 135 -10.1593 2.00000 136 -10.0956 2.00000 137 -10.0800 2.00000 138 -10.0430 2.00000 139 -9.9518 2.00000 140 -9.9208 2.00000 141 -9.6929 2.00000 142 -9.6558 2.00000 143 -9.5522 2.00000 144 -9.4179 2.00000 145 -9.3741 2.00000 146 -9.3739 2.00000 147 -9.3441 2.00000 148 -9.2788 2.00000 149 -9.2541 2.00000 150 -8.9928 2.00000 151 -8.9740 2.00000 152 -8.9140 2.00000 153 -8.8985 2.00000 154 -8.7002 2.00000 155 -8.4022 2.00000 156 -8.3641 2.00000 157 -8.3471 2.00000 158 -8.3214 2.00000 159 -8.2190 2.00000 160 -8.1696 2.00000 161 -8.0569 2.00000 162 -8.0106 2.00000 163 -7.9649 2.00000 164 -7.9049 2.00000 165 -7.8980 2.00000 166 -7.8367 2.00000 167 -7.8021 2.00000 168 -7.7694 2.00000 169 -7.7409 2.00000 170 -7.6709 2.00000 171 -7.6667 2.00000 172 -7.5811 2.00000 173 -7.5063 2.00000 174 -7.4517 2.00000 175 -7.4431 2.00000 176 -7.3296 2.00000 177 -7.3247 2.00000 178 -7.2845 2.00000 179 -7.2825 2.00000 180 -7.2401 2.00000 181 -7.2252 2.00000 182 -7.1949 2.00000 183 -7.1753 2.00000 184 -7.1055 2.00000 185 -7.0637 2.00000 186 -7.0625 2.00000 187 -7.0013 2.00000 188 -6.9801 2.00000 189 -6.9296 2.00000 190 -6.9055 2.00000 191 -6.8951 2.00000 192 -6.8335 2.00000 193 -6.7593 2.00000 194 -6.7017 2.00000 195 -6.6997 2.00000 196 -6.6424 2.00000 197 -6.6069 2.00000 198 -6.5322 2.00000 199 -6.4580 2.00000 200 -6.4443 2.00000 201 -6.4096 2.00000 202 -6.3345 2.00000 203 -6.2417 2.00000 204 -6.2187 2.00000 205 -6.1945 2.00000 206 -6.1231 2.00000 207 -6.1140 2.00000 208 -6.0871 2.00000 209 -6.0781 2.00000 210 -6.0626 2.00000 211 -6.0481 2.00000 212 -6.0207 2.00000 213 -6.0089 2.00000 214 -6.0070 2.00000 215 -6.0011 2.00000 216 -5.9707 2.00000 217 -5.9445 2.00000 218 -5.9357 2.00000 219 -5.9001 2.00000 220 -5.8852 2.00000 221 -5.8800 2.00000 222 -5.8747 2.00000 223 -5.8153 2.00000 224 -5.8065 2.00000 225 -5.7800 2.00000 226 -5.7735 2.00000 227 -5.7538 2.00000 228 -5.7305 2.00000 229 -5.6959 2.00000 230 -5.6783 2.00000 231 -5.6564 2.00000 232 -5.6407 2.00000 233 -5.6287 2.00000 234 -5.5415 2.00000 235 -5.5255 2.00000 236 -5.4647 2.00000 237 -5.4185 2.00000 238 -5.3185 2.00000 239 -5.2923 2.00000 240 -5.2594 2.00000 241 -5.2188 2.00000 242 -5.1927 2.00000 243 -5.1592 2.00000 244 -5.1549 2.00000 245 -5.1346 2.00000 246 -5.1063 2.00000 247 -5.0931 2.00000 248 -5.0843 2.00000 249 -5.0669 2.00000 250 -5.0423 2.00000 251 -5.0190 2.00000 252 -5.0149 2.00000 253 -5.0057 2.00000 254 -4.9897 2.00000 255 -4.9644 2.00000 256 -4.9315 2.00000 257 -4.8769 2.00000 258 -4.8283 2.00000 259 -4.8091 2.00000 260 -4.7864 2.00000 261 -4.7858 2.00000 262 -4.7436 2.00000 263 -4.7287 2.00000 264 -4.7049 2.00000 265 -4.6820 2.00000 266 -4.5771 2.00000 267 -4.4580 2.00000 268 -4.3187 2.00000 269 -3.9186 2.00000 270 -3.7468 2.00000 271 -3.6063 2.00000 272 -3.4677 2.00000 273 -3.1634 2.00000 274 -3.1082 2.00000 275 -3.1042 2.00000 276 -3.0772 2.00000 277 -3.0285 2.00000 278 -2.9467 2.00000 279 -2.9239 2.00000 280 -2.9031 2.00000 281 -0.5588 0.00000 282 0.2227 0.00000 283 0.2600 0.00000 284 0.6989 0.00000 285 1.1253 0.00000 286 1.1853 0.00000 287 1.2002 0.00000 288 1.3686 0.00000 289 1.4647 0.00000 290 1.5502 0.00000 291 1.7379 0.00000 292 1.7665 0.00000 293 1.8153 0.00000 294 1.8573 0.00000 295 1.9856 0.00000 296 2.0522 0.00000 297 2.0950 0.00000 298 2.1863 0.00000 299 2.2384 0.00000 300 2.2663 0.00000 301 2.3614 0.00000 302 2.3857 0.00000 303 2.4397 0.00000 304 2.4789 0.00000 305 2.5856 0.00000 306 2.6385 0.00000 307 2.7044 0.00000 308 2.7819 0.00000 309 2.7935 0.00000 310 2.8038 0.00000 311 2.8607 0.00000 312 2.8812 0.00000 313 2.9160 0.00000 314 2.9687 0.00000 315 3.0580 0.00000 316 3.0679 0.00000 317 3.1427 0.00000 318 3.1733 0.00000 319 3.1931 0.00000 320 3.2019 0.00000 321 3.2922 0.00000 322 3.2954 0.00000 323 3.3409 0.00000 324 3.3825 0.00000 325 3.4246 0.00000 326 3.4374 0.00000 327 3.5061 0.00000 328 3.5162 0.00000 329 3.5531 0.00000 330 3.5567 0.00000 331 3.6193 0.00000 332 3.6742 0.00000 333 3.6780 0.00000 334 3.7305 0.00000 335 3.7324 0.00000 336 3.7688 0.00000 337 3.7965 0.00000 338 3.8412 0.00000 339 3.8848 0.00000 340 3.8933 0.00000 341 3.9463 0.00000 342 3.9478 0.00000 343 3.9865 0.00000 344 4.0205 0.00000 345 4.0327 0.00000 346 4.0512 0.00000 347 4.0583 0.00000 348 4.0920 0.00000 349 4.1308 0.00000 350 4.1465 0.00000 351 4.1769 0.00000 352 4.1834 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7934 2.00000 2 -33.3006 2.00000 3 -33.2094 2.00000 4 -33.2093 2.00000 5 -32.6395 2.00000 6 -32.5324 2.00000 7 -32.3258 2.00000 8 -32.3253 2.00000 9 -27.5063 2.00000 10 -27.4991 2.00000 11 -27.0983 2.00000 12 -27.0900 2.00000 13 -25.5921 2.00000 14 -25.5858 2.00000 15 -25.4550 2.00000 16 -25.4493 2.00000 17 -24.9939 2.00000 18 -24.9920 2.00000 19 -24.7844 2.00000 20 -24.7813 2.00000 21 -24.7534 2.00000 22 -24.7515 2.00000 23 -24.4955 2.00000 24 -24.4938 2.00000 25 -24.2600 2.00000 26 -24.1098 2.00000 27 -23.7468 2.00000 28 -23.7169 2.00000 29 -23.6781 2.00000 30 -23.6618 2.00000 31 -23.4015 2.00000 32 -23.3461 2.00000 33 -23.3338 2.00000 34 -23.3090 2.00000 35 -23.3066 2.00000 36 -23.2645 2.00000 37 -23.1966 2.00000 38 -23.1811 2.00000 39 -23.1086 2.00000 40 -23.1024 2.00000 41 -23.0221 2.00000 42 -22.9636 2.00000 43 -22.9003 2.00000 44 -22.8805 2.00000 45 -22.8320 2.00000 46 -22.7617 2.00000 47 -22.7589 2.00000 48 -22.7445 2.00000 49 -22.7393 2.00000 50 -22.3819 2.00000 51 -21.5154 2.00000 52 -21.5049 2.00000 53 -21.4217 2.00000 54 -21.4207 2.00000 55 -21.3879 2.00000 56 -21.3627 2.00000 57 -21.3423 2.00000 58 -21.3276 2.00000 59 -21.2690 2.00000 60 -21.2580 2.00000 61 -21.2416 2.00000 62 -21.2272 2.00000 63 -17.9918 2.00000 64 -17.8900 2.00000 65 -17.8219 2.00000 66 -17.7688 2.00000 67 -17.7601 2.00000 68 -17.6832 2.00000 69 -17.6444 2.00000 70 -17.3116 2.00000 71 -17.2326 2.00000 72 -17.1425 2.00000 73 -17.1373 2.00000 74 -16.8271 2.00000 75 -16.7801 2.00000 76 -16.7528 2.00000 77 -16.7265 2.00000 78 -16.7119 2.00000 79 -16.7051 2.00000 80 -16.6382 2.00000 81 -16.6372 2.00000 82 -16.5607 2.00000 83 -16.1650 2.00000 84 -16.1556 2.00000 85 -16.0692 2.00000 86 -16.0655 2.00000 87 -16.0334 2.00000 88 -16.0145 2.00000 89 -15.8870 2.00000 90 -15.8706 2.00000 91 -15.8486 2.00000 92 -15.8381 2.00000 93 -15.8302 2.00000 94 -15.8247 2.00000 95 -13.4259 2.00000 96 -13.2678 2.00000 97 -13.1837 2.00000 98 -13.1185 2.00000 99 -13.0534 2.00000 100 -12.8988 2.00000 101 -12.6360 2.00000 102 -12.5434 2.00000 103 -12.4053 2.00000 104 -12.3562 2.00000 105 -12.2324 2.00000 106 -12.2152 2.00000 107 -12.1923 2.00000 108 -12.0461 2.00000 109 -11.8766 2.00000 110 -11.8604 2.00000 111 -11.7574 2.00000 112 -11.6615 2.00000 113 -11.6307 2.00000 114 -11.5268 2.00000 115 -11.5240 2.00000 116 -11.3309 2.00000 117 -11.3224 2.00000 118 -11.1942 2.00000 119 -11.1008 2.00000 120 -11.0618 2.00000 121 -10.9341 2.00000 122 -10.9109 2.00000 123 -10.9083 2.00000 124 -10.8492 2.00000 125 -10.7978 2.00000 126 -10.7957 2.00000 127 -10.7441 2.00000 128 -10.6545 2.00000 129 -10.5743 2.00000 130 -10.5667 2.00000 131 -10.4383 2.00000 132 -10.4101 2.00000 133 -10.3732 2.00000 134 -10.1680 2.00000 135 -10.1543 2.00000 136 -10.0914 2.00000 137 -10.0850 2.00000 138 -10.0455 2.00000 139 -9.9640 2.00000 140 -9.9164 2.00000 141 -9.7123 2.00000 142 -9.6788 2.00000 143 -9.5621 2.00000 144 -9.4197 2.00000 145 -9.4103 2.00000 146 -9.3490 2.00000 147 -9.3258 2.00000 148 -9.2784 2.00000 149 -9.1421 2.00000 150 -9.0412 2.00000 151 -8.9868 2.00000 152 -8.9528 2.00000 153 -8.8908 2.00000 154 -8.6765 2.00000 155 -8.4489 2.00000 156 -8.4088 2.00000 157 -8.3729 2.00000 158 -8.3053 2.00000 159 -8.2128 2.00000 160 -8.1664 2.00000 161 -7.9939 2.00000 162 -7.9905 2.00000 163 -7.9644 2.00000 164 -7.9599 2.00000 165 -7.9185 2.00000 166 -7.8382 2.00000 167 -7.7676 2.00000 168 -7.7614 2.00000 169 -7.7307 2.00000 170 -7.6475 2.00000 171 -7.6417 2.00000 172 -7.5684 2.00000 173 -7.4946 2.00000 174 -7.4854 2.00000 175 -7.4721 2.00000 176 -7.4082 2.00000 177 -7.3899 2.00000 178 -7.2812 2.00000 179 -7.2327 2.00000 180 -7.2137 2.00000 181 -7.1701 2.00000 182 -7.1529 2.00000 183 -7.1176 2.00000 184 -7.0804 2.00000 185 -7.0556 2.00000 186 -7.0457 2.00000 187 -7.0235 2.00000 188 -6.9382 2.00000 189 -6.9362 2.00000 190 -6.8853 2.00000 191 -6.8837 2.00000 192 -6.8211 2.00000 193 -6.8177 2.00000 194 -6.7160 2.00000 195 -6.7150 2.00000 196 -6.6878 2.00000 197 -6.6649 2.00000 198 -6.5293 2.00000 199 -6.4455 2.00000 200 -6.4140 2.00000 201 -6.3573 2.00000 202 -6.3052 2.00000 203 -6.2768 2.00000 204 -6.2203 2.00000 205 -6.1877 2.00000 206 -6.1469 2.00000 207 -6.1102 2.00000 208 -6.0773 2.00000 209 -6.0485 2.00000 210 -6.0473 2.00000 211 -6.0266 2.00000 212 -6.0249 2.00000 213 -6.0138 2.00000 214 -6.0000 2.00000 215 -5.9882 2.00000 216 -5.9880 2.00000 217 -5.9721 2.00000 218 -5.9529 2.00000 219 -5.9124 2.00000 220 -5.9123 2.00000 221 -5.8654 2.00000 222 -5.8600 2.00000 223 -5.8504 2.00000 224 -5.8057 2.00000 225 -5.7939 2.00000 226 -5.7787 2.00000 227 -5.7598 2.00000 228 -5.7467 2.00000 229 -5.7007 2.00000 230 -5.6865 2.00000 231 -5.6783 2.00000 232 -5.6287 2.00000 233 -5.6147 2.00000 234 -5.5023 2.00000 235 -5.4941 2.00000 236 -5.4607 2.00000 237 -5.4053 2.00000 238 -5.3426 2.00000 239 -5.2815 2.00000 240 -5.2740 2.00000 241 -5.2027 2.00000 242 -5.1986 2.00000 243 -5.1716 2.00000 244 -5.1551 2.00000 245 -5.1528 2.00000 246 -5.1213 2.00000 247 -5.1190 2.00000 248 -5.1011 2.00000 249 -5.0831 2.00000 250 -5.0519 2.00000 251 -5.0514 2.00000 252 -5.0159 2.00000 253 -5.0159 2.00000 254 -4.9628 2.00000 255 -4.9260 2.00000 256 -4.9191 2.00000 257 -4.8829 2.00000 258 -4.8780 2.00000 259 -4.8233 2.00000 260 -4.7968 2.00000 261 -4.7737 2.00000 262 -4.7486 2.00000 263 -4.7303 2.00000 264 -4.7091 2.00000 265 -4.6895 2.00000 266 -4.5740 2.00000 267 -4.4567 2.00000 268 -4.3213 2.00000 269 -3.8730 2.00000 270 -3.7088 2.00000 271 -3.6446 2.00000 272 -3.5060 2.00000 273 -3.1657 2.00000 274 -3.1072 2.00000 275 -3.1049 2.00000 276 -3.0821 2.00000 277 -3.0113 2.00000 278 -2.9380 2.00000 279 -2.9365 2.00000 280 -2.9129 2.00000 281 -0.0659 0.00000 282 -0.0375 0.00000 283 0.5476 0.00000 284 0.7230 0.00000 285 0.7544 0.00000 286 0.9045 0.00000 287 0.9293 0.00000 288 1.2249 0.00000 289 1.6199 0.00000 290 1.7098 0.00000 291 1.7312 0.00000 292 1.7760 0.00000 293 1.8700 0.00000 294 1.8994 0.00000 295 1.9855 0.00000 296 2.0832 0.00000 297 2.1246 0.00000 298 2.1493 0.00000 299 2.2314 0.00000 300 2.3546 0.00000 301 2.3764 0.00000 302 2.4296 0.00000 303 2.5163 0.00000 304 2.5625 0.00000 305 2.5899 0.00000 306 2.6381 0.00000 307 2.6930 0.00000 308 2.7007 0.00000 309 2.7779 0.00000 310 2.8026 0.00000 311 2.8365 0.00000 312 2.8968 0.00000 313 2.9232 0.00000 314 3.0062 0.00000 315 3.0354 0.00000 316 3.1021 0.00000 317 3.1780 0.00000 318 3.1780 0.00000 319 3.2206 0.00000 320 3.2385 0.00000 321 3.2397 0.00000 322 3.2598 0.00000 323 3.2856 0.00000 324 3.3685 0.00000 325 3.4035 0.00000 326 3.4321 0.00000 327 3.4639 0.00000 328 3.4836 0.00000 329 3.5351 0.00000 330 3.5985 0.00000 331 3.6091 0.00000 332 3.6545 0.00000 333 3.6670 0.00000 334 3.7370 0.00000 335 3.7592 0.00000 336 3.7639 0.00000 337 3.7801 0.00000 338 3.8110 0.00000 339 3.8122 0.00000 340 3.8226 0.00000 341 3.8740 0.00000 342 3.9112 0.00000 343 3.9118 0.00000 344 3.9413 0.00000 345 3.9764 0.00000 346 4.0563 0.00000 347 4.0597 0.00000 348 4.1011 0.00000 349 4.1149 0.00000 350 4.1238 0.00000 351 4.1673 0.00000 352 4.1739 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.523 -1.094 -0.000 0.001 -0.001 -0.000 0.001 -0.001 -1.094 -1.336 -0.000 0.003 -0.002 -0.000 0.003 -0.001 -0.000 -0.000 -18.260 0.000 0.000 -17.961 0.000 0.000 0.001 0.003 0.000 -18.266 0.007 0.000 -17.966 0.007 -0.001 -0.002 0.000 0.007 -18.258 0.000 0.007 -17.958 -0.000 -0.000 -17.961 0.000 0.000 -17.659 0.000 0.000 0.001 0.003 0.000 -17.966 0.007 0.000 -17.665 0.007 -0.001 -0.001 0.000 0.007 -17.958 0.000 0.007 -17.657 0.000 0.000 -0.001 -0.000 -0.000 -0.001 -0.000 -0.000 0.000 0.000 0.002 -0.000 -0.000 0.002 -0.000 -0.000 -0.003 -0.001 0.000 0.003 0.001 0.000 0.003 0.001 0.006 0.001 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.021 0.000 -0.048 0.021 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.195 0.000 -0.224 0.090 0.000 0.190 -0.076 0.000 0.000 -0.009 0.008 0.000 0.000 0.000 3.156 0.000 0.000 -1.142 0.000 0.000 0.056 -0.040 0.000 0.000 0.000 0.047 -0.224 0.000 2.591 0.368 0.000 -0.647 -0.296 0.000 0.000 -0.037 0.005 0.008 -0.021 0.090 0.000 0.368 3.164 0.000 -0.296 -1.132 0.000 0.000 -0.016 -0.026 -0.025 0.000 0.000 -1.142 0.000 0.000 1.140 0.000 0.000 -0.049 0.033 0.000 0.000 0.000 -0.048 0.190 0.000 -0.647 -0.296 0.000 0.711 0.226 0.000 0.000 0.029 -0.003 -0.007 0.021 -0.076 0.000 -0.296 -1.132 0.000 0.226 1.110 0.000 0.000 0.013 0.020 0.024 0.000 0.000 0.056 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.040 0.000 0.000 0.033 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.009 0.000 -0.037 -0.016 0.000 0.029 0.013 0.000 0.000 0.005 -0.001 -0.001 -0.004 0.008 0.000 0.005 -0.026 0.000 -0.003 0.020 0.000 0.000 -0.001 0.002 0.001 -0.001 0.000 0.000 0.008 -0.025 0.000 -0.007 0.024 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130456 Edisp (eV): -9.53097 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127399.89839126731.02517************ -0.00000 0.00000 714.83393 Hartree136410.39837136423.41483************ 0.00000 -0.00000 443.00136 E(xc) -2505.60141 -2509.42880 -2506.58299 -0.00000 0.00000 2.15009 Local ************************254701.70365 0.00000 0.00000 -1107.81954 n-local -683.10133 -691.87168 -680.57494 -0.00000 0.00000 -2.76146 augment 154.49845 170.05475 155.93659 0.00000 -0.00000 -2.65339 Kinetic 10156.35727 10374.53508 10177.84198 0.00000 -0.00000 -47.28475 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.71848 -11.19086 -8.35959 -0.00000 0.00000 0.40706 ------------------------------------------------------------------------------------- Total -5.58751 -5.70746 -3.63951 0.00000 0.00000 -0.12669 in kB -2.32278 -2.37264 -1.51298 0.00000 0.00000 -0.05267 external pressure = -2.07 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.602E+02 0.122E-11 0.134E+04 0.597E+02 0.708E-11 -.134E+04 0.584E+00 0.000E+00 -.137E+01 -.130E-02 0.692E-13 -.900E-04 -.519E+02 0.156E-12 0.874E+03 0.513E+02 -.511E-12 -.871E+03 0.556E+00 0.000E+00 -.318E+01 0.172E-02 0.190E-11 -.220E-02 0.863E+02 -.657E+02 0.666E+03 -.865E+02 0.653E+02 -.663E+03 0.101E+00 0.432E+00 -.239E+01 0.558E-03 -.139E-02 0.189E-03 0.863E+02 0.657E+02 0.666E+03 -.865E+02 -.653E+02 -.663E+03 0.101E+00 -.432E+00 -.239E+01 0.558E-03 0.139E-02 0.189E-03 -.822E+02 0.204E-11 0.775E+03 0.819E+02 0.239E-11 -.774E+03 0.329E+00 0.000E+00 -.620E+00 0.112E-02 -.158E-11 -.708E-03 -.610E+02 -.190E-11 0.134E+04 0.596E+02 0.130E-11 -.134E+04 0.131E+01 0.000E+00 -.254E+01 0.198E-02 0.431E-12 -.974E-03 -.609E+01 -.440E+02 0.135E+04 0.723E+01 0.444E+02 -.135E+04 -.105E+01 -.447E+00 -.307E+01 0.312E-03 0.785E-04 -.271E-02 -.609E+01 0.440E+02 0.135E+04 0.723E+01 -.444E+02 -.135E+04 -.105E+01 0.447E+00 -.307E+01 0.312E-03 -.785E-04 -.271E-02 -.450E+01 0.210E+02 0.230E+03 0.422E+01 -.204E+02 -.229E+03 0.292E+00 -.624E+00 -.106E+01 -.333E-03 -.113E-03 -.234E-03 -.450E+01 -.210E+02 0.230E+03 0.422E+01 0.204E+02 -.229E+03 0.292E+00 0.624E+00 -.106E+01 -.333E-03 0.113E-03 -.234E-03 -.142E+02 0.606E+01 -.130E+03 0.141E+02 -.545E+01 0.132E+03 0.901E-01 -.606E+00 -.190E+01 0.849E-03 0.264E-03 0.116E-02 -.142E+02 -.606E+01 -.130E+03 0.141E+02 0.545E+01 0.132E+03 0.901E-01 0.606E+00 -.190E+01 0.849E-03 -.264E-03 0.116E-02 0.113E+02 -.482E-13 -.151E+03 -.116E+02 0.217E-12 0.153E+03 0.303E+00 0.000E+00 -.153E+01 -.201E-03 0.620E-13 0.996E-03 0.552E+01 0.106E-11 -.135E+03 -.514E+01 -.119E-12 0.137E+03 -.393E+00 0.000E+00 -.118E+01 -.828E-04 0.262E-12 0.125E-03 -.832E+00 0.201E+02 -.151E+03 0.563E+00 -.199E+02 0.153E+03 0.265E+00 -.159E+00 -.188E+01 -.456E-04 0.600E-03 0.180E-03 -.832E+00 -.201E+02 -.151E+03 0.563E+00 0.199E+02 0.153E+03 0.265E+00 0.159E+00 -.188E+01 -.456E-04 -.600E-03 0.180E-03 0.587E+01 0.272E+02 0.785E+02 -.612E+01 -.292E+02 -.745E+02 0.241E+00 0.201E+01 -.410E+01 -.145E-02 -.169E-02 0.200E-02 0.587E+01 -.272E+02 0.785E+02 -.612E+01 0.292E+02 -.745E+02 0.241E+00 -.201E+01 -.410E+01 -.145E-02 0.169E-02 0.200E-02 -.334E+01 0.130E+02 0.109E+03 0.463E+01 -.137E+02 -.109E+03 -.130E+01 0.683E+00 -.551E+00 0.294E-03 0.232E-02 0.149E-02 -.334E+01 -.130E+02 0.109E+03 0.463E+01 0.137E+02 -.109E+03 -.130E+01 -.683E+00 -.551E+00 0.294E-03 -.232E-02 0.149E-02 0.225E+02 0.433E+02 -.859E+03 -.209E+02 -.438E+02 0.866E+03 -.162E+01 0.478E+00 -.685E+01 0.196E-03 0.343E-03 0.202E-02 0.225E+02 -.433E+02 -.859E+03 -.209E+02 0.438E+02 0.866E+03 -.162E+01 -.478E+00 -.685E+01 0.196E-03 -.343E-03 0.202E-02 -.842E+01 0.159E+02 -.845E+03 0.922E+01 -.146E+02 0.853E+03 -.826E+00 -.129E+01 -.780E+01 -.283E-02 0.546E-02 0.701E-04 -.842E+01 -.159E+02 -.845E+03 0.922E+01 0.146E+02 0.853E+03 -.826E+00 0.129E+01 -.780E+01 -.283E-02 -.546E-02 0.701E-04 0.113E+02 -.176E-12 0.866E+03 -.112E+02 0.198E-11 -.866E+03 -.158E+00 0.000E+00 0.115E+00 -.169E-02 -.136E-11 -.491E-02 -.623E+02 0.226E-11 0.287E+03 0.624E+02 0.838E-11 -.287E+03 -.118E+00 0.000E+00 -.789E+00 -.315E-02 -.103E-11 -.442E-02 -.490E+02 -.547E+02 0.622E+03 0.494E+02 0.550E+02 -.621E+03 -.335E+00 -.223E+00 -.696E+00 0.267E-02 0.415E-03 -.350E-03 -.490E+02 0.547E+02 0.622E+03 0.494E+02 -.550E+02 -.621E+03 -.335E+00 0.223E+00 -.696E+00 0.267E-02 -.415E-03 -.350E-03 0.130E+02 0.296E-11 0.100E+04 -.125E+02 0.194E-11 -.100E+04 -.619E+00 0.000E+00 0.569E+00 0.412E-04 0.127E-12 -.360E-02 0.283E+02 -.269E-11 0.110E+04 -.288E+02 -.266E-11 -.110E+04 0.566E+00 0.000E+00 0.638E+00 0.964E-03 0.123E-11 0.943E-03 0.487E+02 -.322E+02 0.110E+04 -.493E+02 0.326E+02 -.110E+04 0.533E+00 -.409E+00 0.103E+01 0.156E-02 0.115E-02 -.243E-02 0.487E+02 0.322E+02 0.110E+04 -.493E+02 -.326E+02 -.110E+04 0.533E+00 0.409E+00 0.103E+01 0.156E-02 -.115E-02 -.243E-02 -.147E+03 -.132E+03 -.143E+03 0.174E+03 0.160E+03 0.161E+03 -.265E+02 -.278E+02 -.184E+02 -.277E-02 0.718E-02 0.104E-02 -.147E+03 0.132E+03 -.143E+03 0.174E+03 -.160E+03 0.161E+03 -.265E+02 0.278E+02 -.184E+02 -.277E-02 -.718E-02 0.104E-02 -.129E+03 0.244E+03 -.301E+02 0.156E+03 -.280E+03 0.359E+02 -.273E+02 0.357E+02 -.583E+01 -.802E-02 0.406E-02 -.233E-04 -.129E+03 -.244E+03 -.301E+02 0.156E+03 0.280E+03 0.359E+02 -.273E+02 -.357E+02 -.583E+01 -.802E-02 -.406E-02 -.233E-04 0.234E+03 0.658E+02 -.131E+03 -.276E+03 -.727E+02 0.147E+03 0.424E+02 0.685E+01 -.160E+02 -.305E-02 -.195E-02 0.325E-02 0.234E+03 -.658E+02 -.131E+03 -.276E+03 0.727E+02 0.147E+03 0.424E+02 -.685E+01 -.160E+02 -.305E-02 0.195E-02 0.325E-02 -.878E+02 -.200E+03 -.839E+02 0.102E+03 0.238E+03 0.953E+02 -.139E+02 -.382E+02 -.115E+02 -.130E-02 -.200E-02 0.633E-02 -.878E+02 0.200E+03 -.839E+02 0.102E+03 -.238E+03 0.953E+02 -.139E+02 0.382E+02 -.115E+02 -.130E-02 0.200E-02 0.633E-02 -.527E+02 0.216E+03 -.556E+02 0.592E+02 -.256E+03 0.666E+02 -.651E+01 0.403E+02 -.111E+02 0.426E-02 0.240E-02 0.199E-02 -.527E+02 -.216E+03 -.556E+02 0.592E+02 0.256E+03 0.666E+02 -.651E+01 -.403E+02 -.111E+02 0.426E-02 -.240E-02 0.199E-02 0.198E+03 -.404E+02 0.110E+02 -.235E+03 0.532E+02 -.388E+01 0.371E+02 -.128E+02 -.714E+01 -.288E-02 -.138E-02 0.174E-02 0.198E+03 0.404E+02 0.110E+02 -.235E+03 -.532E+02 -.388E+01 0.371E+02 0.128E+02 -.714E+01 -.288E-02 0.138E-02 0.174E-02 0.173E+02 -.182E+02 0.611E+03 -.227E+02 0.286E+02 -.643E+03 0.539E+01 -.104E+02 0.329E+02 -.910E-04 -.411E-02 -.466E-02 0.173E+02 0.182E+02 0.611E+03 -.227E+02 -.286E+02 -.643E+03 0.539E+01 0.104E+02 0.329E+02 -.910E-04 0.411E-02 -.466E-02 -.696E+02 0.169E+02 0.654E+03 0.775E+02 -.156E+02 -.695E+03 -.794E+01 -.127E+01 0.413E+02 0.395E-03 -.818E-03 0.179E-02 -.696E+02 -.169E+02 0.654E+03 0.775E+02 0.156E+02 -.695E+03 -.794E+01 0.127E+01 0.413E+02 0.395E-03 0.818E-03 0.179E-02 0.128E+03 0.214E-11 -.170E+03 -.911E+02 -.273E-12 0.185E+03 -.367E+02 0.000E+00 -.151E+02 0.486E-02 0.123E-11 -.126E-02 -.371E+02 0.428E+02 0.631E+03 0.597E+02 -.258E+02 -.637E+03 -.226E+02 -.170E+02 0.615E+01 -.728E-02 -.137E-02 0.338E-02 -.371E+02 -.428E+02 0.631E+03 0.597E+02 0.258E+02 -.637E+03 -.226E+02 0.170E+02 0.615E+01 -.728E-02 0.137E-02 0.338E-02 -.188E+03 -.113E+03 -.224E+03 0.211E+03 0.110E+03 0.261E+03 -.227E+02 0.233E+01 -.365E+02 0.143E-02 -.130E-03 0.176E-02 -.188E+03 0.113E+03 -.224E+03 0.211E+03 -.110E+03 0.261E+03 -.227E+02 -.233E+01 -.365E+02 0.143E-02 0.130E-03 0.176E-02 -.161E+02 0.158E+03 -.307E+03 -.131E+02 -.151E+03 0.332E+03 0.292E+02 -.692E+01 -.249E+02 -.128E-01 0.218E-02 -.251E-02 -.161E+02 -.158E+03 -.307E+03 -.131E+02 0.151E+03 0.332E+03 0.292E+02 0.692E+01 -.249E+02 -.128E-01 -.218E-02 -.251E-02 0.486E+02 0.675E+02 0.539E+03 -.587E+02 -.427E+02 -.555E+03 0.101E+02 -.248E+02 0.160E+02 0.869E-03 -.215E-02 -.756E-03 0.486E+02 -.675E+02 0.539E+03 -.587E+02 0.427E+02 -.555E+03 0.101E+02 0.248E+02 0.160E+02 0.869E-03 0.215E-02 -.756E-03 0.723E+02 -.250E+03 -.645E+03 -.823E+02 0.285E+03 0.633E+03 0.100E+02 -.343E+02 0.119E+02 -.567E-02 0.580E-02 -.351E-02 0.723E+02 0.250E+03 -.645E+03 -.823E+02 -.285E+03 0.633E+03 0.100E+02 0.343E+02 0.119E+02 -.567E-02 -.580E-02 -.351E-02 0.133E+03 0.287E+03 -.751E+03 -.150E+03 -.321E+03 0.745E+03 0.161E+02 0.336E+02 0.607E+01 -.239E-02 -.486E-03 0.129E-02 0.133E+03 -.287E+03 -.751E+03 -.150E+03 0.321E+03 0.745E+03 0.161E+02 -.336E+02 0.607E+01 -.239E-02 0.486E-03 0.129E-02 -.263E+03 0.220E+02 -.655E+03 0.299E+03 -.171E+02 0.641E+03 -.361E+02 -.491E+01 0.133E+02 0.255E-02 0.141E-03 0.442E-02 -.263E+03 -.220E+02 -.655E+03 0.299E+03 0.171E+02 0.641E+03 -.361E+02 0.491E+01 0.133E+02 0.255E-02 -.141E-03 0.442E-02 0.187E+03 -.196E+03 -.719E+03 -.208E+03 0.224E+03 0.710E+03 0.210E+02 -.277E+02 0.856E+01 -.116E-02 0.204E-02 0.701E-02 0.187E+03 0.196E+03 -.719E+03 -.208E+03 -.224E+03 0.710E+03 0.210E+02 0.277E+02 0.856E+01 -.116E-02 -.204E-02 0.701E-02 0.130E+03 0.221E+03 -.657E+03 -.147E+03 -.247E+03 0.646E+03 0.168E+02 0.264E+02 0.112E+02 -.490E-03 0.512E-02 0.533E-02 0.130E+03 -.221E+03 -.657E+03 -.147E+03 0.247E+03 0.646E+03 0.168E+02 -.264E+02 0.112E+02 -.490E-03 -.512E-02 0.533E-02 -.280E+03 0.571E+02 -.751E+03 0.320E+03 -.646E+02 0.746E+03 -.401E+02 0.745E+01 0.477E+01 -.393E-02 0.599E-02 -.553E-03 -.280E+03 -.571E+02 -.751E+03 0.320E+03 0.646E+02 0.746E+03 -.401E+02 -.745E+01 0.477E+01 -.393E-02 -.599E-02 -.553E-03 0.170E+01 0.486E+02 -.125E+04 0.272E+01 -.473E+02 0.131E+04 -.443E+01 -.140E+01 -.531E+02 0.808E-03 -.274E-02 -.416E-02 0.170E+01 -.486E+02 -.125E+04 0.272E+01 0.473E+02 0.131E+04 -.443E+01 0.140E+01 -.531E+02 0.808E-03 0.274E-02 -.416E-02 0.350E+02 0.203E+02 -.125E+04 -.427E+02 -.211E+02 0.130E+04 0.771E+01 0.837E+00 -.536E+02 -.371E-02 0.942E-02 -.155E-02 0.350E+02 -.203E+02 -.125E+04 -.427E+02 0.211E+02 0.130E+04 0.771E+01 -.837E+00 -.536E+02 -.371E-02 -.942E-02 -.155E-02 -.126E+03 0.973E-12 -.584E+03 0.950E+02 -.303E-12 0.566E+03 0.315E+02 0.000E+00 0.179E+02 -.360E-02 0.115E-11 0.100E-01 0.138E+03 -.106E-11 -.260E+03 -.103E+03 0.824E-12 0.268E+03 -.356E+02 0.000E+00 -.830E+01 0.393E-03 -.124E-11 0.273E-02 -.148E+03 -.181E-11 -.569E+03 0.117E+03 0.628E-12 0.558E+03 0.303E+02 0.000E+00 0.111E+02 0.490E-03 -.255E-12 0.294E-02 -.129E+01 -.645E+02 0.901E+03 -.688E+01 0.968E+02 -.907E+03 0.819E+01 -.323E+02 0.574E+01 0.211E-02 0.148E-02 0.176E-02 -.129E+01 0.645E+02 0.901E+03 -.688E+01 -.968E+02 -.907E+03 0.819E+01 0.323E+02 0.574E+01 0.211E-02 -.148E-02 0.176E-02 0.122E+03 -.130E+03 -.567E+03 -.121E+03 0.129E+03 0.528E+03 -.113E+01 0.114E+01 0.383E+02 0.190E-02 0.480E-02 0.337E-02 0.122E+03 0.130E+03 -.567E+03 -.121E+03 -.129E+03 0.528E+03 -.113E+01 -.114E+01 0.383E+02 0.190E-02 -.480E-02 0.337E-02 0.100E+03 0.165E+03 -.547E+03 -.108E+03 -.166E+03 0.511E+03 0.806E+01 0.109E+01 0.353E+02 0.470E-03 0.511E-04 -.959E-03 0.100E+03 -.165E+03 -.547E+03 -.108E+03 0.166E+03 0.511E+03 0.806E+01 -.109E+01 0.353E+02 0.470E-03 -.511E-04 -.959E-03 0.154E+02 0.614E+01 0.861E+03 0.546E+01 0.362E+01 -.837E+03 -.209E+02 -.976E+01 -.240E+02 0.286E-02 0.105E-02 -.382E-02 0.154E+02 -.614E+01 0.861E+03 0.546E+01 -.362E+01 -.837E+03 -.209E+02 0.976E+01 -.240E+02 0.286E-02 -.105E-02 -.382E-02 0.614E+02 0.160E-11 0.273E+03 -.385E+02 0.129E-11 -.241E+03 -.229E+02 0.000E+00 -.321E+02 0.317E-02 -.165E-11 -.287E-02 -.135E+03 -.609E-12 -.950E+03 0.141E+03 0.327E-12 0.910E+03 -.542E+01 0.000E+00 0.394E+02 0.267E-01 -.887E-12 0.303E-02 0.421E+02 0.393E-12 0.870E+02 -.440E+02 -.309E-13 -.952E+02 0.192E+01 0.000E+00 0.828E+01 0.427E-03 0.120E-12 -.306E-04 0.891E+02 -.389E-12 -.936E+02 -.962E+02 0.253E-13 0.983E+02 0.705E+01 0.000E+00 -.472E+01 0.108E-03 0.304E-12 0.742E-04 0.539E+02 0.924E+01 0.149E+03 -.597E+02 -.937E+01 -.152E+03 0.581E+01 0.118E+00 0.369E+01 -.256E-03 -.198E-03 -.236E-04 0.539E+02 -.924E+01 0.149E+03 -.597E+02 0.937E+01 -.152E+03 0.581E+01 -.118E+00 0.369E+01 -.256E-03 0.198E-03 -.236E-04 -.875E+00 0.526E+02 0.311E+02 0.679E+00 -.578E+02 -.259E+02 0.179E+00 0.520E+01 -.519E+01 -.534E-03 -.408E-04 -.123E-03 -.875E+00 -.526E+02 0.311E+02 0.679E+00 0.578E+02 -.259E+02 0.179E+00 -.520E+01 -.519E+01 -.534E-03 0.408E-04 -.123E-03 -.417E+02 -.662E+01 0.732E+02 0.444E+02 0.496E+01 -.808E+02 -.269E+01 0.171E+01 0.758E+01 0.315E-03 -.971E-07 0.265E-03 -.417E+02 0.662E+01 0.732E+02 0.444E+02 -.496E+01 -.808E+02 -.269E+01 -.171E+01 0.758E+01 0.315E-03 0.971E-07 0.265E-03 0.203E+02 -.446E+02 -.191E+02 -.274E+02 0.480E+02 0.186E+02 0.706E+01 -.339E+01 0.488E+00 0.251E-03 -.903E-05 0.435E-03 0.203E+02 0.446E+02 -.191E+02 -.274E+02 -.480E+02 0.186E+02 0.706E+01 0.339E+01 0.488E+00 0.251E-03 0.903E-05 0.435E-03 -.624E+02 0.262E+02 -.693E+02 0.701E+02 -.252E+02 0.713E+02 -.771E+01 -.112E+01 -.201E+01 -.112E-03 0.339E-03 0.115E-03 -.624E+02 -.262E+02 -.693E+02 0.701E+02 0.252E+02 0.713E+02 -.771E+01 0.112E+01 -.201E+01 -.112E-03 -.339E-03 0.115E-03 -.587E+01 0.507E+02 0.534E+02 0.537E+01 -.545E+02 -.608E+02 0.525E+00 0.372E+01 0.736E+01 -.939E-03 0.381E-03 0.624E-04 -.587E+01 -.507E+02 0.534E+02 0.537E+01 0.545E+02 -.608E+02 0.525E+00 -.372E+01 0.736E+01 -.939E-03 -.381E-03 0.624E-04 0.843E+01 0.886E+02 0.974E+02 -.848E+01 -.965E+02 -.987E+02 0.673E-01 0.787E+01 0.132E+01 -.108E-03 0.683E-04 -.223E-03 0.843E+01 -.886E+02 0.974E+02 -.848E+01 0.965E+02 -.987E+02 0.673E-01 -.787E+01 0.132E+01 -.108E-03 -.683E-04 -.223E-03 -.151E+02 0.259E+01 0.139E+02 0.186E+02 -.138E+01 -.791E+01 -.347E+01 -.124E+01 -.597E+01 0.170E-03 -.208E-03 0.588E-04 -.151E+02 -.259E+01 0.139E+02 0.186E+02 0.138E+01 -.791E+01 -.347E+01 0.124E+01 -.597E+01 0.170E-03 0.208E-03 0.588E-04 -.363E+02 0.110E-11 -.217E+03 0.372E+02 -.387E-13 0.226E+03 -.910E+00 0.000E+00 -.849E+01 -.353E-03 0.176E-12 0.485E-03 -.930E+02 -.154E-12 -.529E+02 0.101E+03 -.555E-13 0.492E+02 -.773E+01 0.000E+00 0.365E+01 0.288E-03 0.366E-12 0.472E-03 0.440E+02 -.113E-12 0.525E+02 -.468E+02 0.177E-12 -.601E+02 0.279E+01 0.000E+00 0.760E+01 0.149E-04 -.304E-12 0.359E-03 -.391E+02 0.209E-12 -.179E+03 0.400E+02 0.900E-13 0.186E+03 -.786E+00 0.000E+00 -.693E+01 0.577E-03 -.652E-13 0.261E-03 0.932E+02 -.354E-13 -.116E+03 -.998E+02 0.111E-12 0.121E+03 0.664E+01 0.000E+00 -.525E+01 -.638E-04 -.134E-12 0.417E-03 -.106E+03 -.304E-12 -.560E+02 0.114E+03 0.107E-12 0.525E+02 -.773E+01 0.000E+00 0.351E+01 0.851E-04 -.678E-13 0.431E-03 -.506E+02 0.220E+02 0.967E+02 0.556E+02 -.243E+02 -.929E+02 -.508E+01 0.234E+01 -.380E+01 0.105E-04 0.204E-03 -.221E-03 -.506E+02 -.220E+02 0.967E+02 0.556E+02 0.243E+02 -.929E+02 -.508E+01 -.234E+01 -.380E+01 0.105E-04 -.204E-03 -.221E-03 0.200E+02 0.491E+02 0.193E+03 -.221E+02 -.552E+02 -.197E+03 0.210E+01 0.611E+01 0.398E+01 0.588E-04 0.217E-04 -.649E-04 0.200E+02 -.491E+02 0.193E+03 -.221E+02 0.552E+02 -.197E+03 0.210E+01 -.611E+01 0.398E+01 0.588E-04 -.217E-04 -.649E-04 0.628E+02 -.194E+02 -.164E+03 -.695E+02 0.175E+02 0.168E+03 0.671E+01 0.189E+01 -.428E+01 -.377E-03 0.223E-03 0.419E-03 0.628E+02 0.194E+02 -.164E+03 -.695E+02 -.175E+02 0.168E+03 0.671E+01 -.189E+01 -.428E+01 -.377E-03 -.223E-03 0.419E-03 -.924E+01 -.469E+02 -.163E+03 0.149E+02 0.504E+02 0.167E+03 -.571E+01 -.346E+01 -.395E+01 -.736E-04 0.227E-03 0.268E-03 -.924E+01 0.469E+02 -.163E+03 0.149E+02 -.504E+02 0.167E+03 -.571E+01 0.346E+01 -.395E+01 -.736E-04 -.227E-03 0.268E-03 0.432E+02 0.151E+02 -.192E+03 -.476E+02 -.124E+02 0.198E+03 0.441E+01 -.267E+01 -.637E+01 0.140E-04 0.342E-03 0.243E-03 0.432E+02 -.151E+02 -.192E+03 -.476E+02 0.124E+02 0.198E+03 0.441E+01 0.267E+01 -.637E+01 0.140E-04 -.342E-03 0.243E-03 -.116E+02 0.500E+02 -.132E+03 0.172E+02 -.532E+02 0.134E+03 -.559E+01 0.318E+01 -.207E+01 -.708E-04 0.453E-03 0.204E-03 -.116E+02 -.500E+02 -.132E+03 0.172E+02 0.532E+02 0.134E+03 -.559E+01 -.318E+01 -.207E+01 -.708E-04 -.453E-03 0.204E-03 0.178E+02 0.695E+02 0.167E+03 -.191E+02 -.771E+02 -.169E+03 0.127E+01 0.755E+01 0.168E+01 0.841E-04 0.112E-03 -.372E-03 0.178E+02 -.695E+02 0.167E+03 -.191E+02 0.771E+02 -.169E+03 0.127E+01 -.755E+01 0.168E+01 0.841E-04 -.112E-03 -.372E-03 0.456E+02 -.367E+02 0.197E+03 -.500E+02 0.416E+02 -.202E+03 0.438E+01 -.488E+01 0.436E+01 0.139E-03 0.227E-03 -.386E-03 0.456E+02 0.367E+02 0.197E+03 -.500E+02 -.416E+02 -.202E+03 0.438E+01 0.488E+01 0.436E+01 0.139E-03 -.227E-03 -.386E-03 -.170E+02 0.177E-12 0.146E+03 0.198E+02 0.270E-12 -.153E+03 -.277E+01 0.000E+00 0.678E+01 -.661E-05 -.220E-12 0.212E-04 0.658E+02 -.414E-12 -.205E+03 -.734E+02 0.431E-13 0.208E+03 0.762E+01 0.000E+00 -.369E+01 0.111E-02 -.130E-12 0.877E-03 0.848E+02 -.708E-14 0.518E+02 -.931E+02 0.189E-12 -.524E+02 0.822E+01 0.000E+00 0.560E+00 -.111E-03 -.259E-12 -.234E-03 -.794E+02 -.285E-12 -.212E+03 0.855E+02 0.409E-13 0.218E+03 -.618E+01 0.000E+00 -.584E+01 0.133E-02 -.184E-12 -.853E-03 ----------------------------------------------------------------------------------------------- 0.667E+02 0.124E-10 0.128E+03 -.568E-12 -.260E-12 -.719E-11 -.667E+02 0.000E+00 -.128E+03 -.402E-01 -.385E-11 0.500E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.95543 8.02780 1.52720 0.005703 0.000000 -0.002126 4.46301 8.02780 4.07078 0.001061 0.000000 -0.003417 5.58411 13.20593 4.57395 0.001333 -0.001600 0.005899 5.58411 2.84967 4.57395 0.001333 0.001600 0.005899 0.01900 0.00000 4.20110 -0.002736 0.000000 -0.000948 3.40621 0.00000 1.34800 -0.000314 0.000000 -0.000399 2.87325 4.94956 2.17960 -0.000087 0.002624 -0.002407 2.87325 11.10604 2.17960 -0.000087 -0.002624 -0.002407 8.87494 12.17345 3.26034 0.002377 0.007599 0.006654 8.87494 3.88215 3.26034 0.002377 -0.007599 0.006654 1.40175 12.19874 7.98339 0.006653 -0.001749 -0.001099 1.40175 3.85686 7.98339 0.006653 0.001749 -0.001099 8.39321 0.00000 8.22861 -0.006881 0.000000 -0.006111 3.45823 8.02780 7.96549 -0.007024 0.000000 -0.002488 6.17465 11.78614 8.21110 0.008877 0.000710 -0.004304 6.17465 4.26946 8.21110 0.008877 -0.000710 -0.004304 8.53621 13.34991 6.15873 -0.018516 0.003707 0.006277 8.53621 2.70569 6.15873 -0.018516 -0.003707 0.006277 3.79040 10.75110 5.93756 -0.020091 0.004785 0.004824 3.79040 5.30450 5.93756 -0.020091 -0.004785 0.004824 8.52277 13.28570 9.90502 -0.013829 -0.005007 -0.009709 8.52277 2.76990 9.90502 -0.013829 0.005007 -0.009709 3.57308 10.75831 9.81396 0.002976 -0.003957 -0.026122 3.57308 5.29729 9.81396 0.002976 0.003957 -0.026122 1.38180 8.02780 2.77285 0.000410 0.000000 0.000551 7.56351 8.02780 4.89636 -0.001041 0.000000 -0.001001 2.75977 14.11723 3.69286 -0.000910 0.001839 0.000515 2.75977 1.93837 3.69286 -0.000910 -0.001839 0.000515 6.44616 0.00000 2.01106 -0.005636 0.000000 0.006064 0.40164 0.00000 1.01757 0.001820 0.000000 0.006171 5.69132 5.71551 1.17146 -0.001497 -0.004101 0.005346 5.69132 10.34009 1.17146 -0.001497 0.004101 0.005346 4.77224 11.63679 6.59961 -0.001482 0.004026 -0.006842 4.77224 4.41881 6.59961 -0.001482 -0.004026 -0.006842 9.50638 12.28289 6.44710 -0.012004 0.009290 -0.004223 9.50638 3.77271 6.44710 -0.012004 -0.009290 -0.004223 7.19716 13.04365 6.66501 0.021391 -0.002818 -0.000517 7.19716 3.01195 6.66501 0.021391 0.002818 -0.000517 9.03118 14.68090 6.61011 0.001922 -0.004924 0.003334 9.03118 1.37470 6.61011 0.001922 0.004924 0.003334 3.94061 9.35064 6.38845 0.002268 0.005249 -0.012549 3.94061 6.70496 6.38845 0.002268 -0.005249 -0.012549 2.39060 11.24497 6.19250 0.010335 0.005704 0.002619 2.39060 4.81063 6.19250 0.010335 -0.005704 0.002619 8.42180 13.47523 4.63147 0.012232 -0.010929 -0.009587 8.42180 2.58037 4.63147 0.012232 0.010929 -0.009587 4.03884 10.78593 4.45850 0.007400 -0.005495 0.004973 4.03884 5.26967 4.45850 0.007400 0.005495 0.004973 1.46949 8.02780 7.13273 0.004047 0.000000 0.000106 7.81834 10.47891 3.17955 -0.025446 -0.010262 -0.006485 7.81834 5.57669 3.17955 -0.025446 0.010262 -0.006485 2.09186 14.03611 7.11104 -0.001136 -0.001357 -0.000778 2.09186 2.01949 7.11104 -0.001136 0.001357 -0.000778 7.34039 10.12279 7.51581 0.007815 0.002131 0.000990 7.34039 5.93281 7.51581 0.007815 -0.002131 0.000990 0.80837 10.99687 4.01043 0.009141 0.004237 0.016739 0.80837 5.05873 4.01043 0.009141 -0.004237 0.016739 2.98533 11.99298 9.15923 -0.002372 0.001931 0.004128 2.98533 4.06262 9.15923 -0.002372 -0.001931 0.004128 7.74999 12.06967 9.43893 -0.000830 -0.001989 0.011450 7.74999 3.98593 9.43893 -0.000830 0.001989 0.011450 0.24514 13.24488 9.21295 0.019279 0.007590 0.001063 0.24514 2.81072 9.21295 0.019279 -0.007590 0.001063 7.77318 14.50731 9.37597 0.001279 0.004461 0.002729 7.77318 1.54829 9.37597 0.001279 -0.004461 0.002729 2.85782 9.56786 9.14301 0.000002 0.002880 0.004667 2.85782 6.48774 9.14301 0.000002 -0.002880 0.004667 5.01015 10.70304 9.42581 0.000629 -0.007035 0.002344 5.01015 5.35256 9.42581 0.000629 0.007035 0.002344 8.64123 13.33433 11.33939 -0.001569 0.000749 -0.000188 8.64123 2.72127 11.33939 -0.001569 -0.000749 -0.000188 3.36538 10.73562 11.23468 -0.006829 -0.001292 0.021301 3.36538 5.31998 11.23468 -0.006829 0.001292 0.021301 5.36058 8.02780 8.66533 0.001940 0.000000 -0.008798 6.51101 0.00000 7.33182 -0.002993 0.000000 0.000672 0.74196 0.00000 8.82339 0.011627 0.000000 0.018715 0.58183 2.95746 2.00441 0.000358 0.001866 -0.001232 0.58183 13.09814 2.00441 0.000358 -0.001866 -0.001232 5.28440 13.61396 8.71034 -0.004886 -0.002634 -0.016108 5.28440 2.44164 8.71034 -0.004886 0.002634 -0.016108 0.43296 10.39712 8.63905 0.004396 -0.004252 -0.003623 0.43296 5.65848 8.63905 0.004396 0.004252 -0.003623 7.27794 3.11949 2.07750 -0.017836 -0.004122 -0.009975 7.27794 12.93611 2.07750 -0.017836 0.004122 -0.009975 5.32621 0.00000 4.82707 -0.007076 0.000000 -0.000296 0.88112 0.00000 11.40516 -0.022346 0.000000 0.029672 1.22698 8.02780 6.19468 -0.004250 0.000000 0.001386 0.64732 8.02780 7.65086 -0.005052 0.000000 0.001359 6.96291 10.44462 2.64231 0.019815 -0.002854 0.002957 6.96291 5.61098 2.64231 0.019815 0.002854 0.002957 7.77783 9.76307 3.87573 0.006144 0.004343 -0.005588 7.77783 6.29253 3.87573 0.006144 -0.004343 -0.005588 2.38736 13.84210 6.19939 0.002808 -0.001583 0.000754 2.38736 2.21350 6.19939 0.002808 0.001583 0.000754 1.20195 14.45829 7.01404 -0.001376 0.001543 0.002583 1.20195 1.59731 7.01404 -0.001376 -0.001543 0.002583 8.29339 10.24950 7.73543 -0.003521 -0.003960 0.000274 8.29339 5.80610 7.73543 -0.003521 0.003960 0.000274 7.30113 9.68919 6.64309 0.002815 0.001834 -0.001073 7.30113 6.36641 6.64309 0.002815 -0.001834 -0.001073 0.80608 10.02368 3.85737 0.000259 0.002638 0.000921 0.80608 6.03192 3.85737 0.000259 -0.002638 0.000921 1.32022 11.15331 4.87193 -0.005793 -0.002883 -0.016383 1.32022 4.90229 4.87193 -0.005793 0.002883 -0.016383 5.48527 8.02780 9.62844 0.003022 0.000000 0.000624 6.24296 8.02780 8.26533 0.004733 0.000000 -0.007854 6.15825 0.00000 6.41690 0.001453 0.000000 0.006994 0.87201 0.00000 9.82544 -0.004693 0.000000 -0.030870 5.73772 0.00000 7.92005 0.004817 0.000000 -0.000739 1.62586 0.00000 8.42775 -0.008104 0.000000 0.006395 1.34082 2.59931 2.57368 -0.003590 -0.002722 -0.003256 1.34082 13.45629 2.57368 -0.003590 0.002722 -0.003256 0.30949 2.14607 1.49231 0.000336 0.000089 0.000875 0.30949 13.90953 1.49231 0.000336 -0.000089 0.000875 4.49679 13.39723 9.25420 -0.011018 -0.005388 0.004481 4.49679 2.65837 9.25420 -0.011018 0.005388 0.004481 5.99728 14.05195 9.24422 0.011785 0.008787 0.011053 5.99728 2.00365 9.24422 0.011785 -0.008787 0.011053 9.52450 10.70954 9.41729 -0.001693 0.004239 0.008966 9.52450 5.34606 9.41729 -0.001693 -0.004239 0.008966 1.27384 9.92850 8.97057 0.003158 0.000570 -0.001503 1.27384 6.12710 8.97057 0.003158 -0.000570 -0.001503 7.10192 2.17222 1.84974 0.003995 0.012499 0.004552 7.10192 13.88338 1.84974 0.003995 -0.012499 0.004552 6.71900 3.71416 1.52003 0.007588 -0.007540 0.008873 6.71900 12.34144 1.52003 0.007588 0.007540 0.008873 5.67989 0.00000 3.89226 -0.002236 0.000000 -0.002444 0.01856 0.00000 11.85425 0.015473 0.000000 -0.019415 4.35248 0.00000 4.73908 0.000397 0.000000 0.000873 1.56951 0.00000 12.08642 -0.022235 0.000000 -0.009858 ----------------------------------------------------------------------------------- total drift: -0.035761 0.000000 0.002198 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4843883197 eV energy without entropy= -680.4843883197 energy(sigma->0) = -680.48438832 d Force = 0.3908556E-04[ 0.442E-04, 0.340E-04] d Energy = 0.5043956E-04-0.114E-04 d Force =-0.2479246E+00[-0.248E+00,-0.248E+00] d Ewald =-0.2479242E+00-0.427E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2874956E-03 (-0.8505066E-02) number of electron 559.9999993 magnetization augmentation part 34.9619354 magnetization free energy = -0.670953130259E+03 energy without entropy= -0.670953130259E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1481388E-03 (-0.1738022E-03) number of electron 559.9999993 magnetization augmentation part 34.9621926 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9557 0.9557 free energy = -0.670953278398E+03 energy without entropy= -0.670953278398E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.7513867E-05 (-0.4491727E-05) number of electron 559.9999993 magnetization augmentation part 34.9621926 magnetization free energy = -0.670953270884E+03 energy without entropy= -0.670953270884E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0937 2 -39.8053 3 -39.5827 4 -39.5827 5 -39.9226 6 -40.5853 7 -40.4866 8 -40.4866 9 -44.2041 10 -44.2041 11 -42.4137 12 -42.4137 13 -42.3411 14 -42.3720 15 -42.3139 16 -42.3139 17 -99.0766 18 -99.0766 19 -98.7285 20 -98.7285 21 -97.1071 22 -97.1071 23 -97.2340 24 -97.2340 25 -98.1462 26 -98.3601 27 -98.1879 28 -98.1879 29 -98.1018 30 -97.5038 31 -98.1242 32 -98.1242 33 -78.2765 34 -78.2765 35 -78.5339 36 -78.5339 37 -78.5158 38 -78.5158 39 -78.6871 40 -78.6871 41 -78.2761 42 -78.2761 43 -78.4060 44 -78.4060 45 -78.9704 46 -78.9704 47 -78.2527 48 -78.2527 49 -79.3918 50 -80.2945 51 -80.2945 52 -78.9259 53 -78.9259 54 -78.9958 55 -78.9958 56 -79.9799 57 -79.9799 58 -77.0463 59 -77.0463 60 -76.8771 61 -76.8771 62 -76.8371 63 -76.8371 64 -76.9892 65 -76.9892 66 -77.2212 67 -77.2212 68 -76.9472 69 -76.9472 70 -76.1917 71 -76.1917 72 -76.3033 73 -76.3033 74 -78.5380 75 -78.6446 76 -77.9728 77 -80.2093 78 -80.2093 79 -78.1358 80 -78.1358 81 -78.5524 82 -78.5524 83 -80.3653 84 -80.3653 85 -79.5859 86 -77.9199 87 -43.4466 88 -43.2278 89 -43.3006 90 -43.3006 91 -43.5170 92 -43.5170 93 -42.7850 94 -42.7850 95 -42.4315 96 -42.4315 97 -42.3780 98 -42.3780 99 -42.8874 100 -42.8874 101 -43.6296 102 -43.6296 103 -42.6287 104 -42.6287 105 -42.3574 106 -42.4935 107 -42.3564 108 -40.8268 109 -42.5868 110 -42.2697 111 -43.2199 112 -43.2199 113 -43.3994 114 -43.3994 115 -41.7109 116 -41.7109 117 -41.4585 118 -41.4585 119 -42.1833 120 -42.1833 121 -41.3586 122 -41.3586 123 -43.6863 124 -43.6863 125 -43.7796 126 -43.7796 127 -42.9188 128 -41.7032 129 -43.4580 130 -41.9908 E-fermi : -2.6552 XC(G=0): -3.8673 alpha+bet : -3.0568 Fermi energy: -2.6552178043 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7941 2.00000 2 -33.3002 2.00000 3 -33.2089 2.00000 4 -33.2089 2.00000 5 -32.6382 2.00000 6 -32.5319 2.00000 7 -32.3253 2.00000 8 -32.3248 2.00000 9 -27.5045 2.00000 10 -27.4974 2.00000 11 -27.0985 2.00000 12 -27.0902 2.00000 13 -25.5928 2.00000 14 -25.5865 2.00000 15 -25.4545 2.00000 16 -25.4489 2.00000 17 -24.9938 2.00000 18 -24.9919 2.00000 19 -24.7839 2.00000 20 -24.7809 2.00000 21 -24.7527 2.00000 22 -24.7508 2.00000 23 -24.4942 2.00000 24 -24.4926 2.00000 25 -24.2601 2.00000 26 -24.1094 2.00000 27 -23.7473 2.00000 28 -23.7175 2.00000 29 -23.6762 2.00000 30 -23.6605 2.00000 31 -23.4009 2.00000 32 -23.3472 2.00000 33 -23.3365 2.00000 34 -23.3065 2.00000 35 -23.3063 2.00000 36 -23.2641 2.00000 37 -23.1937 2.00000 38 -23.1779 2.00000 39 -23.1115 2.00000 40 -23.1041 2.00000 41 -23.0226 2.00000 42 -22.9635 2.00000 43 -22.8992 2.00000 44 -22.8799 2.00000 45 -22.8316 2.00000 46 -22.7611 2.00000 47 -22.7591 2.00000 48 -22.7431 2.00000 49 -22.7386 2.00000 50 -22.3813 2.00000 51 -21.5166 2.00000 52 -21.5060 2.00000 53 -21.4322 2.00000 54 -21.4286 2.00000 55 -21.3874 2.00000 56 -21.3653 2.00000 57 -21.3330 2.00000 58 -21.3184 2.00000 59 -21.2670 2.00000 60 -21.2554 2.00000 61 -21.2422 2.00000 62 -21.2279 2.00000 63 -17.9879 2.00000 64 -17.8896 2.00000 65 -17.8213 2.00000 66 -17.7744 2.00000 67 -17.7600 2.00000 68 -17.6714 2.00000 69 -17.6396 2.00000 70 -17.3127 2.00000 71 -17.2336 2.00000 72 -17.1718 2.00000 73 -17.1406 2.00000 74 -16.8268 2.00000 75 -16.7800 2.00000 76 -16.7524 2.00000 77 -16.7268 2.00000 78 -16.7112 2.00000 79 -16.7030 2.00000 80 -16.6389 2.00000 81 -16.6374 2.00000 82 -16.5399 2.00000 83 -16.1646 2.00000 84 -16.1537 2.00000 85 -16.0666 2.00000 86 -16.0647 2.00000 87 -16.0324 2.00000 88 -16.0141 2.00000 89 -15.8873 2.00000 90 -15.8698 2.00000 91 -15.8484 2.00000 92 -15.8395 2.00000 93 -15.8290 2.00000 94 -15.8241 2.00000 95 -13.4742 2.00000 96 -13.3176 2.00000 97 -13.1922 2.00000 98 -13.1122 2.00000 99 -12.9936 2.00000 100 -12.8145 2.00000 101 -12.6391 2.00000 102 -12.5436 2.00000 103 -12.4079 2.00000 104 -12.3574 2.00000 105 -12.2295 2.00000 106 -12.2143 2.00000 107 -12.1912 2.00000 108 -12.0484 2.00000 109 -11.8390 2.00000 110 -11.8387 2.00000 111 -11.7413 2.00000 112 -11.6746 2.00000 113 -11.6667 2.00000 114 -11.5994 2.00000 115 -11.5396 2.00000 116 -11.3428 2.00000 117 -11.3169 2.00000 118 -11.1655 2.00000 119 -11.0891 2.00000 120 -11.0218 2.00000 121 -10.9661 2.00000 122 -10.9579 2.00000 123 -10.8933 2.00000 124 -10.8487 2.00000 125 -10.7599 2.00000 126 -10.7523 2.00000 127 -10.7039 2.00000 128 -10.6616 2.00000 129 -10.5857 2.00000 130 -10.5823 2.00000 131 -10.4948 2.00000 132 -10.4031 2.00000 133 -10.3891 2.00000 134 -10.2020 2.00000 135 -10.1593 2.00000 136 -10.0953 2.00000 137 -10.0796 2.00000 138 -10.0428 2.00000 139 -9.9517 2.00000 140 -9.9207 2.00000 141 -9.6926 2.00000 142 -9.6556 2.00000 143 -9.5524 2.00000 144 -9.4177 2.00000 145 -9.3738 2.00000 146 -9.3736 2.00000 147 -9.3438 2.00000 148 -9.2787 2.00000 149 -9.2543 2.00000 150 -8.9926 2.00000 151 -8.9743 2.00000 152 -8.9139 2.00000 153 -8.8984 2.00000 154 -8.6993 2.00000 155 -8.4015 2.00000 156 -8.3626 2.00000 157 -8.3468 2.00000 158 -8.3208 2.00000 159 -8.2186 2.00000 160 -8.1693 2.00000 161 -8.0571 2.00000 162 -8.0106 2.00000 163 -7.9643 2.00000 164 -7.9050 2.00000 165 -7.8981 2.00000 166 -7.8360 2.00000 167 -7.8015 2.00000 168 -7.7684 2.00000 169 -7.7404 2.00000 170 -7.6710 2.00000 171 -7.6664 2.00000 172 -7.5809 2.00000 173 -7.5058 2.00000 174 -7.4511 2.00000 175 -7.4426 2.00000 176 -7.3290 2.00000 177 -7.3244 2.00000 178 -7.2846 2.00000 179 -7.2825 2.00000 180 -7.2396 2.00000 181 -7.2249 2.00000 182 -7.1946 2.00000 183 -7.1751 2.00000 184 -7.1052 2.00000 185 -7.0633 2.00000 186 -7.0619 2.00000 187 -7.0010 2.00000 188 -6.9795 2.00000 189 -6.9292 2.00000 190 -6.9052 2.00000 191 -6.8942 2.00000 192 -6.8332 2.00000 193 -6.7591 2.00000 194 -6.7015 2.00000 195 -6.6996 2.00000 196 -6.6420 2.00000 197 -6.6065 2.00000 198 -6.5317 2.00000 199 -6.4583 2.00000 200 -6.4445 2.00000 201 -6.4091 2.00000 202 -6.3341 2.00000 203 -6.2416 2.00000 204 -6.2185 2.00000 205 -6.1942 2.00000 206 -6.1228 2.00000 207 -6.1136 2.00000 208 -6.0867 2.00000 209 -6.0779 2.00000 210 -6.0622 2.00000 211 -6.0478 2.00000 212 -6.0208 2.00000 213 -6.0085 2.00000 214 -6.0066 2.00000 215 -6.0006 2.00000 216 -5.9708 2.00000 217 -5.9447 2.00000 218 -5.9355 2.00000 219 -5.8995 2.00000 220 -5.8850 2.00000 221 -5.8797 2.00000 222 -5.8742 2.00000 223 -5.8148 2.00000 224 -5.8067 2.00000 225 -5.7797 2.00000 226 -5.7734 2.00000 227 -5.7540 2.00000 228 -5.7304 2.00000 229 -5.6958 2.00000 230 -5.6777 2.00000 231 -5.6563 2.00000 232 -5.6406 2.00000 233 -5.6283 2.00000 234 -5.5413 2.00000 235 -5.5254 2.00000 236 -5.4642 2.00000 237 -5.4184 2.00000 238 -5.3175 2.00000 239 -5.2920 2.00000 240 -5.2586 2.00000 241 -5.2183 2.00000 242 -5.1925 2.00000 243 -5.1581 2.00000 244 -5.1553 2.00000 245 -5.1342 2.00000 246 -5.1064 2.00000 247 -5.0932 2.00000 248 -5.0845 2.00000 249 -5.0670 2.00000 250 -5.0423 2.00000 251 -5.0190 2.00000 252 -5.0147 2.00000 253 -5.0056 2.00000 254 -4.9896 2.00000 255 -4.9643 2.00000 256 -4.9316 2.00000 257 -4.8764 2.00000 258 -4.8285 2.00000 259 -4.8089 2.00000 260 -4.7862 2.00000 261 -4.7857 2.00000 262 -4.7436 2.00000 263 -4.7288 2.00000 264 -4.7047 2.00000 265 -4.6819 2.00000 266 -4.5770 2.00000 267 -4.4573 2.00000 268 -4.3188 2.00000 269 -3.9188 2.00000 270 -3.7468 2.00000 271 -3.6059 2.00000 272 -3.4673 2.00000 273 -3.1633 2.00000 274 -3.1080 2.00000 275 -3.1045 2.00000 276 -3.0774 2.00000 277 -3.0293 2.00000 278 -2.9475 2.00000 279 -2.9245 2.00000 280 -2.9036 2.00000 281 -0.5587 0.00000 282 0.2228 0.00000 283 0.2600 0.00000 284 0.6990 0.00000 285 1.1257 0.00000 286 1.1853 0.00000 287 1.2003 0.00000 288 1.3687 0.00000 289 1.4644 0.00000 290 1.5503 0.00000 291 1.7378 0.00000 292 1.7670 0.00000 293 1.8155 0.00000 294 1.8575 0.00000 295 1.9856 0.00000 296 2.0522 0.00000 297 2.0951 0.00000 298 2.1860 0.00000 299 2.2382 0.00000 300 2.2662 0.00000 301 2.3618 0.00000 302 2.3859 0.00000 303 2.4392 0.00000 304 2.4792 0.00000 305 2.5855 0.00000 306 2.6389 0.00000 307 2.7036 0.00000 308 2.7819 0.00000 309 2.7937 0.00000 310 2.8036 0.00000 311 2.8605 0.00000 312 2.8805 0.00000 313 2.9147 0.00000 314 2.9685 0.00000 315 3.0578 0.00000 316 3.0662 0.00000 317 3.1427 0.00000 318 3.1735 0.00000 319 3.1927 0.00000 320 3.2012 0.00000 321 3.2925 0.00000 322 3.2956 0.00000 323 3.3408 0.00000 324 3.3821 0.00000 325 3.4240 0.00000 326 3.4357 0.00000 327 3.5061 0.00000 328 3.5155 0.00000 329 3.5524 0.00000 330 3.5563 0.00000 331 3.6181 0.00000 332 3.6742 0.00000 333 3.6777 0.00000 334 3.7304 0.00000 335 3.7326 0.00000 336 3.7676 0.00000 337 3.7956 0.00000 338 3.8411 0.00000 339 3.8858 0.00000 340 3.8932 0.00000 341 3.9460 0.00000 342 3.9474 0.00000 343 3.9864 0.00000 344 4.0203 0.00000 345 4.0330 0.00000 346 4.0499 0.00000 347 4.0580 0.00000 348 4.0917 0.00000 349 4.1298 0.00000 350 4.1465 0.00000 351 4.1771 0.00000 352 4.1840 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7941 2.00000 2 -33.3002 2.00000 3 -33.2089 2.00000 4 -33.2089 2.00000 5 -32.6382 2.00000 6 -32.5319 2.00000 7 -32.3253 2.00000 8 -32.3248 2.00000 9 -27.5045 2.00000 10 -27.4973 2.00000 11 -27.0986 2.00000 12 -27.0903 2.00000 13 -25.5922 2.00000 14 -25.5859 2.00000 15 -25.4551 2.00000 16 -25.4495 2.00000 17 -24.9939 2.00000 18 -24.9920 2.00000 19 -24.7840 2.00000 20 -24.7809 2.00000 21 -24.7528 2.00000 22 -24.7509 2.00000 23 -24.4939 2.00000 24 -24.4922 2.00000 25 -24.2601 2.00000 26 -24.1094 2.00000 27 -23.7468 2.00000 28 -23.7170 2.00000 29 -23.6786 2.00000 30 -23.6624 2.00000 31 -23.4002 2.00000 32 -23.3462 2.00000 33 -23.3339 2.00000 34 -23.3072 2.00000 35 -23.3053 2.00000 36 -23.2638 2.00000 37 -23.1939 2.00000 38 -23.1781 2.00000 39 -23.1092 2.00000 40 -23.1029 2.00000 41 -23.0227 2.00000 42 -22.9647 2.00000 43 -22.9015 2.00000 44 -22.8813 2.00000 45 -22.8315 2.00000 46 -22.7606 2.00000 47 -22.7585 2.00000 48 -22.7439 2.00000 49 -22.7395 2.00000 50 -22.3813 2.00000 51 -21.5141 2.00000 52 -21.5038 2.00000 53 -21.4239 2.00000 54 -21.4226 2.00000 55 -21.3873 2.00000 56 -21.3623 2.00000 57 -21.3424 2.00000 58 -21.3278 2.00000 59 -21.2684 2.00000 60 -21.2574 2.00000 61 -21.2424 2.00000 62 -21.2280 2.00000 63 -17.9911 2.00000 64 -17.8896 2.00000 65 -17.8215 2.00000 66 -17.7691 2.00000 67 -17.7605 2.00000 68 -17.6826 2.00000 69 -17.6439 2.00000 70 -17.3123 2.00000 71 -17.2333 2.00000 72 -17.1423 2.00000 73 -17.1377 2.00000 74 -16.8267 2.00000 75 -16.7797 2.00000 76 -16.7524 2.00000 77 -16.7261 2.00000 78 -16.7114 2.00000 79 -16.7046 2.00000 80 -16.6377 2.00000 81 -16.6367 2.00000 82 -16.5602 2.00000 83 -16.1637 2.00000 84 -16.1542 2.00000 85 -16.0679 2.00000 86 -16.0650 2.00000 87 -16.0330 2.00000 88 -16.0140 2.00000 89 -15.8865 2.00000 90 -15.8702 2.00000 91 -15.8482 2.00000 92 -15.8376 2.00000 93 -15.8297 2.00000 94 -15.8242 2.00000 95 -13.4244 2.00000 96 -13.2665 2.00000 97 -13.1832 2.00000 98 -13.1182 2.00000 99 -13.0532 2.00000 100 -12.8981 2.00000 101 -12.6353 2.00000 102 -12.5428 2.00000 103 -12.4047 2.00000 104 -12.3554 2.00000 105 -12.2312 2.00000 106 -12.2138 2.00000 107 -12.1924 2.00000 108 -12.0459 2.00000 109 -11.8772 2.00000 110 -11.8607 2.00000 111 -11.7576 2.00000 112 -11.6613 2.00000 113 -11.6310 2.00000 114 -11.5270 2.00000 115 -11.5239 2.00000 116 -11.3312 2.00000 117 -11.3227 2.00000 118 -11.1947 2.00000 119 -11.0993 2.00000 120 -11.0609 2.00000 121 -10.9334 2.00000 122 -10.9114 2.00000 123 -10.9088 2.00000 124 -10.8487 2.00000 125 -10.7980 2.00000 126 -10.7961 2.00000 127 -10.7445 2.00000 128 -10.6541 2.00000 129 -10.5743 2.00000 130 -10.5668 2.00000 131 -10.4367 2.00000 132 -10.4104 2.00000 133 -10.3736 2.00000 134 -10.1679 2.00000 135 -10.1541 2.00000 136 -10.0910 2.00000 137 -10.0849 2.00000 138 -10.0452 2.00000 139 -9.9638 2.00000 140 -9.9162 2.00000 141 -9.7119 2.00000 142 -9.6786 2.00000 143 -9.5623 2.00000 144 -9.4194 2.00000 145 -9.4101 2.00000 146 -9.3486 2.00000 147 -9.3259 2.00000 148 -9.2782 2.00000 149 -9.1420 2.00000 150 -9.0410 2.00000 151 -8.9872 2.00000 152 -8.9527 2.00000 153 -8.8908 2.00000 154 -8.6757 2.00000 155 -8.4482 2.00000 156 -8.4086 2.00000 157 -8.3720 2.00000 158 -8.3043 2.00000 159 -8.2122 2.00000 160 -8.1661 2.00000 161 -7.9940 2.00000 162 -7.9907 2.00000 163 -7.9643 2.00000 164 -7.9601 2.00000 165 -7.9184 2.00000 166 -7.8374 2.00000 167 -7.7669 2.00000 168 -7.7603 2.00000 169 -7.7299 2.00000 170 -7.6474 2.00000 171 -7.6419 2.00000 172 -7.5681 2.00000 173 -7.4944 2.00000 174 -7.4848 2.00000 175 -7.4717 2.00000 176 -7.4078 2.00000 177 -7.3895 2.00000 178 -7.2807 2.00000 179 -7.2325 2.00000 180 -7.2134 2.00000 181 -7.1693 2.00000 182 -7.1523 2.00000 183 -7.1167 2.00000 184 -7.0798 2.00000 185 -7.0555 2.00000 186 -7.0455 2.00000 187 -7.0234 2.00000 188 -6.9379 2.00000 189 -6.9359 2.00000 190 -6.8849 2.00000 191 -6.8833 2.00000 192 -6.8209 2.00000 193 -6.8175 2.00000 194 -6.7157 2.00000 195 -6.7145 2.00000 196 -6.6875 2.00000 197 -6.6646 2.00000 198 -6.5288 2.00000 199 -6.4453 2.00000 200 -6.4141 2.00000 201 -6.3573 2.00000 202 -6.3048 2.00000 203 -6.2766 2.00000 204 -6.2200 2.00000 205 -6.1875 2.00000 206 -6.1470 2.00000 207 -6.1098 2.00000 208 -6.0769 2.00000 209 -6.0484 2.00000 210 -6.0470 2.00000 211 -6.0265 2.00000 212 -6.0246 2.00000 213 -6.0134 2.00000 214 -6.0000 2.00000 215 -5.9878 2.00000 216 -5.9878 2.00000 217 -5.9718 2.00000 218 -5.9532 2.00000 219 -5.9121 2.00000 220 -5.9119 2.00000 221 -5.8652 2.00000 222 -5.8595 2.00000 223 -5.8499 2.00000 224 -5.8058 2.00000 225 -5.7935 2.00000 226 -5.7786 2.00000 227 -5.7599 2.00000 228 -5.7469 2.00000 229 -5.7002 2.00000 230 -5.6861 2.00000 231 -5.6780 2.00000 232 -5.6283 2.00000 233 -5.6144 2.00000 234 -5.5019 2.00000 235 -5.4939 2.00000 236 -5.4602 2.00000 237 -5.4053 2.00000 238 -5.3422 2.00000 239 -5.2803 2.00000 240 -5.2734 2.00000 241 -5.2027 2.00000 242 -5.1990 2.00000 243 -5.1714 2.00000 244 -5.1537 2.00000 245 -5.1523 2.00000 246 -5.1216 2.00000 247 -5.1189 2.00000 248 -5.1009 2.00000 249 -5.0833 2.00000 250 -5.0518 2.00000 251 -5.0516 2.00000 252 -5.0161 2.00000 253 -5.0156 2.00000 254 -4.9628 2.00000 255 -4.9260 2.00000 256 -4.9190 2.00000 257 -4.8824 2.00000 258 -4.8782 2.00000 259 -4.8235 2.00000 260 -4.7965 2.00000 261 -4.7734 2.00000 262 -4.7485 2.00000 263 -4.7305 2.00000 264 -4.7091 2.00000 265 -4.6894 2.00000 266 -4.5738 2.00000 267 -4.4560 2.00000 268 -4.3214 2.00000 269 -3.8734 2.00000 270 -3.7089 2.00000 271 -3.6440 2.00000 272 -3.5055 2.00000 273 -3.1657 2.00000 274 -3.1075 2.00000 275 -3.1046 2.00000 276 -3.0824 2.00000 277 -3.0120 2.00000 278 -2.9386 2.00000 279 -2.9373 2.00000 280 -2.9134 2.00000 281 -0.0659 0.00000 282 -0.0374 0.00000 283 0.5477 0.00000 284 0.7229 0.00000 285 0.7547 0.00000 286 0.9046 0.00000 287 0.9293 0.00000 288 1.2251 0.00000 289 1.6204 0.00000 290 1.7100 0.00000 291 1.7311 0.00000 292 1.7764 0.00000 293 1.8702 0.00000 294 1.8995 0.00000 295 1.9854 0.00000 296 2.0834 0.00000 297 2.1248 0.00000 298 2.1494 0.00000 299 2.2317 0.00000 300 2.3541 0.00000 301 2.3768 0.00000 302 2.4293 0.00000 303 2.5164 0.00000 304 2.5630 0.00000 305 2.5894 0.00000 306 2.6379 0.00000 307 2.6931 0.00000 308 2.7007 0.00000 309 2.7779 0.00000 310 2.8019 0.00000 311 2.8365 0.00000 312 2.8966 0.00000 313 2.9235 0.00000 314 3.0051 0.00000 315 3.0357 0.00000 316 3.0996 0.00000 317 3.1763 0.00000 318 3.1778 0.00000 319 3.2206 0.00000 320 3.2378 0.00000 321 3.2397 0.00000 322 3.2593 0.00000 323 3.2849 0.00000 324 3.3675 0.00000 325 3.4024 0.00000 326 3.4314 0.00000 327 3.4625 0.00000 328 3.4839 0.00000 329 3.5345 0.00000 330 3.5978 0.00000 331 3.6092 0.00000 332 3.6533 0.00000 333 3.6665 0.00000 334 3.7360 0.00000 335 3.7586 0.00000 336 3.7626 0.00000 337 3.7806 0.00000 338 3.8102 0.00000 339 3.8107 0.00000 340 3.8217 0.00000 341 3.8738 0.00000 342 3.9105 0.00000 343 3.9113 0.00000 344 3.9426 0.00000 345 3.9758 0.00000 346 4.0545 0.00000 347 4.0591 0.00000 348 4.0984 0.00000 349 4.1148 0.00000 350 4.1230 0.00000 351 4.1678 0.00000 352 4.1741 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.522 -1.094 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.094 -1.336 0.000 0.003 -0.002 0.000 0.003 -0.001 0.000 0.000 -18.261 0.000 -0.000 -17.961 0.000 -0.000 0.001 0.003 0.000 -18.266 0.007 0.000 -17.966 0.007 -0.001 -0.002 -0.000 0.007 -18.258 -0.000 0.007 -17.959 0.000 0.000 -17.961 0.000 -0.000 -17.660 0.000 -0.000 0.001 0.003 0.000 -17.966 0.007 0.000 -17.665 0.007 -0.001 -0.001 -0.000 0.007 -17.959 -0.000 0.007 -17.657 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 0.000 0.000 0.002 0.000 -0.000 0.002 0.000 -0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.006 0.001 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.021 0.000 -0.048 0.021 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.195 0.000 -0.224 0.090 0.000 0.190 -0.076 0.000 0.000 -0.009 0.008 0.000 0.000 0.000 3.156 0.000 0.000 -1.142 0.000 0.000 0.056 -0.041 0.000 0.000 0.000 0.047 -0.224 0.000 2.591 0.368 0.000 -0.646 -0.296 0.000 0.000 -0.037 0.005 0.008 -0.021 0.090 0.000 0.368 3.163 0.000 -0.296 -1.131 0.000 0.000 -0.016 -0.026 -0.025 0.000 0.000 -1.142 0.000 0.000 1.140 0.000 0.000 -0.049 0.033 0.000 0.000 0.000 -0.048 0.190 0.000 -0.646 -0.296 0.000 0.710 0.226 0.000 0.000 0.029 -0.003 -0.007 0.021 -0.076 0.000 -0.296 -1.131 0.000 0.226 1.110 0.000 0.000 0.013 0.020 0.024 0.000 0.000 0.056 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.041 0.000 0.000 0.033 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.009 0.000 -0.037 -0.016 0.000 0.029 0.013 0.000 0.000 0.005 -0.001 -0.001 -0.004 0.008 0.000 0.005 -0.026 0.000 -0.003 0.020 0.000 0.000 -0.001 0.002 0.001 -0.001 0.000 0.000 0.008 -0.025 0.000 -0.007 0.024 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130456 Edisp (eV): -9.53115 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127399.70189126732.05405************ -0.00000 0.00000 715.11841 Hartree136410.39947136424.47686************ -0.00000 -0.00000 443.15327 E(xc) -2505.60044 -2509.42749 -2506.58031 0.00000 0.00000 2.15083 Local ************************254702.45730 -0.00000 0.00000 -1108.25015 n-local -683.10610 -691.87421 -680.59113 0.00000 0.00000 -2.74906 augment 154.50274 170.05392 155.93258 0.00000 -0.00000 -2.65431 Kinetic 10156.39225 10374.52607 10177.78905 -0.00000 0.00000 -47.32432 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.71924 -11.19070 -8.36001 0.00000 0.00000 0.40645 ------------------------------------------------------------------------------------- Total -5.58386 -5.69772 -3.68926 0.00000 0.00000 -0.14889 in kB -2.32126 -2.36860 -1.53366 0.00000 0.00000 -0.06189 external pressure = -2.07 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.602E+02 0.414E-11 0.134E+04 0.597E+02 -.532E-12 -.134E+04 0.584E+00 0.000E+00 -.137E+01 -.194E-02 -.317E-11 0.198E-02 -.519E+02 -.239E-11 0.874E+03 0.514E+02 -.534E-12 -.871E+03 0.558E+00 0.000E+00 -.318E+01 0.229E-02 -.895E-12 -.252E-02 0.863E+02 -.657E+02 0.665E+03 -.865E+02 0.652E+02 -.663E+03 0.996E-01 0.432E+00 -.239E+01 0.155E-02 -.256E-02 0.266E-03 0.863E+02 0.657E+02 0.665E+03 -.865E+02 -.652E+02 -.663E+03 0.996E-01 -.432E+00 -.239E+01 0.155E-02 0.256E-02 0.266E-03 -.822E+02 -.899E-12 0.775E+03 0.818E+02 0.454E-12 -.774E+03 0.330E+00 0.000E+00 -.622E+00 0.198E-02 0.411E-11 -.804E-03 -.610E+02 -.414E-11 0.134E+04 0.597E+02 0.171E-12 -.134E+04 0.131E+01 0.000E+00 -.254E+01 0.339E-02 -.850E-12 -.123E-02 -.607E+01 -.440E+02 0.135E+04 0.721E+01 0.444E+02 -.135E+04 -.105E+01 -.447E+00 -.308E+01 0.325E-04 -.441E-03 -.376E-02 -.607E+01 0.440E+02 0.135E+04 0.721E+01 -.444E+02 -.135E+04 -.105E+01 0.447E+00 -.308E+01 0.325E-04 0.441E-03 -.376E-02 -.450E+01 0.210E+02 0.230E+03 0.422E+01 -.203E+02 -.229E+03 0.293E+00 -.614E+00 -.106E+01 -.487E-03 -.692E-04 -.228E-03 -.450E+01 -.210E+02 0.230E+03 0.422E+01 0.203E+02 -.229E+03 0.293E+00 0.614E+00 -.106E+01 -.487E-03 0.692E-04 -.228E-03 -.142E+02 0.606E+01 -.130E+03 0.142E+02 -.545E+01 0.132E+03 0.958E-01 -.608E+00 -.189E+01 0.139E-02 0.356E-03 0.165E-02 -.142E+02 -.606E+01 -.130E+03 0.142E+02 0.545E+01 0.132E+03 0.958E-01 0.608E+00 -.189E+01 0.139E-02 -.356E-03 0.165E-02 0.113E+02 -.731E-12 -.151E+03 -.116E+02 0.161E-12 0.153E+03 0.303E+00 0.000E+00 -.153E+01 -.380E-03 0.130E-12 0.122E-02 0.551E+01 0.442E-12 -.135E+03 -.513E+01 -.103E-11 0.137E+03 -.393E+00 0.000E+00 -.118E+01 -.305E-04 -.431E-13 0.164E-03 -.849E+00 0.201E+02 -.151E+03 0.579E+00 -.199E+02 0.153E+03 0.268E+00 -.159E+00 -.188E+01 -.815E-04 0.809E-03 0.115E-03 -.849E+00 -.201E+02 -.151E+03 0.579E+00 0.199E+02 0.153E+03 0.268E+00 0.159E+00 -.188E+01 -.815E-04 -.809E-03 0.115E-03 0.575E+01 0.274E+02 0.784E+02 -.601E+01 -.294E+02 -.744E+02 0.265E+00 0.199E+01 -.409E+01 -.210E-02 -.301E-02 0.327E-02 0.575E+01 -.274E+02 0.784E+02 -.601E+01 0.294E+02 -.744E+02 0.265E+00 -.199E+01 -.409E+01 -.210E-02 0.301E-02 0.327E-02 -.339E+01 0.130E+02 0.109E+03 0.468E+01 -.137E+02 -.109E+03 -.130E+01 0.680E+00 -.563E+00 0.577E-03 0.338E-02 0.241E-02 -.339E+01 -.130E+02 0.109E+03 0.468E+01 0.137E+02 -.109E+03 -.130E+01 -.680E+00 -.563E+00 0.577E-03 -.338E-02 0.241E-02 0.224E+02 0.433E+02 -.859E+03 -.209E+02 -.438E+02 0.866E+03 -.161E+01 0.479E+00 -.683E+01 0.171E-03 0.190E-03 0.294E-02 0.224E+02 -.433E+02 -.859E+03 -.209E+02 0.438E+02 0.866E+03 -.161E+01 -.479E+00 -.683E+01 0.171E-03 -.190E-03 0.294E-02 -.843E+01 0.160E+02 -.845E+03 0.924E+01 -.147E+02 0.853E+03 -.821E+00 -.130E+01 -.779E+01 -.417E-02 0.798E-02 -.285E-03 -.843E+01 -.160E+02 -.845E+03 0.924E+01 0.147E+02 0.853E+03 -.821E+00 0.130E+01 -.779E+01 -.417E-02 -.798E-02 -.285E-03 0.113E+02 0.345E-11 0.866E+03 -.112E+02 -.463E-12 -.866E+03 -.159E+00 0.000E+00 0.112E+00 -.300E-02 -.725E-12 -.819E-02 -.622E+02 0.380E-11 0.287E+03 0.623E+02 0.770E-12 -.287E+03 -.120E+00 0.000E+00 -.793E+00 -.635E-02 -.906E-12 -.736E-02 -.490E+02 -.547E+02 0.622E+03 0.494E+02 0.550E+02 -.621E+03 -.333E+00 -.222E+00 -.697E+00 0.479E-02 0.100E-02 -.564E-03 -.490E+02 0.547E+02 0.622E+03 0.494E+02 -.550E+02 -.621E+03 -.333E+00 0.222E+00 -.697E+00 0.479E-02 -.100E-02 -.564E-03 0.130E+02 -.245E-11 0.100E+04 -.125E+02 0.291E-12 -.100E+04 -.619E+00 0.000E+00 0.566E+00 0.715E-03 0.956E-12 -.643E-02 0.283E+02 0.823E-11 0.110E+04 -.288E+02 -.393E-11 -.110E+04 0.567E+00 0.000E+00 0.639E+00 0.207E-02 -.379E-12 0.259E-02 0.487E+02 -.322E+02 0.110E+04 -.493E+02 0.326E+02 -.110E+04 0.535E+00 -.408E+00 0.103E+01 0.263E-02 0.167E-02 -.371E-02 0.487E+02 0.322E+02 0.110E+04 -.493E+02 -.326E+02 -.110E+04 0.535E+00 0.408E+00 0.103E+01 0.263E-02 -.167E-02 -.371E-02 -.147E+03 -.132E+03 -.143E+03 0.174E+03 0.160E+03 0.161E+03 -.265E+02 -.278E+02 -.184E+02 -.533E-02 0.133E-01 0.125E-02 -.147E+03 0.132E+03 -.143E+03 0.174E+03 -.160E+03 0.161E+03 -.265E+02 0.278E+02 -.184E+02 -.533E-02 -.133E-01 0.125E-02 -.129E+03 0.244E+03 -.301E+02 0.156E+03 -.280E+03 0.359E+02 -.273E+02 0.357E+02 -.581E+01 -.150E-01 0.725E-02 -.769E-03 -.129E+03 -.244E+03 -.301E+02 0.156E+03 0.280E+03 0.359E+02 -.273E+02 -.357E+02 -.581E+01 -.150E-01 -.725E-02 -.769E-03 0.234E+03 0.658E+02 -.131E+03 -.276E+03 -.727E+02 0.146E+03 0.425E+02 0.684E+01 -.160E+02 -.535E-02 -.355E-02 0.527E-02 0.234E+03 -.658E+02 -.131E+03 -.276E+03 0.727E+02 0.146E+03 0.425E+02 -.684E+01 -.160E+02 -.535E-02 0.355E-02 0.527E-02 -.878E+02 -.200E+03 -.838E+02 0.102E+03 0.238E+03 0.952E+02 -.138E+02 -.382E+02 -.115E+02 -.268E-02 -.347E-02 0.107E-01 -.878E+02 0.200E+03 -.838E+02 0.102E+03 -.238E+03 0.952E+02 -.138E+02 0.382E+02 -.115E+02 -.268E-02 0.347E-02 0.107E-01 -.526E+02 0.216E+03 -.555E+02 0.591E+02 -.256E+03 0.665E+02 -.649E+01 0.404E+02 -.111E+02 0.837E-02 0.378E-02 0.413E-02 -.526E+02 -.216E+03 -.555E+02 0.591E+02 0.256E+03 0.665E+02 -.649E+01 -.404E+02 -.111E+02 0.837E-02 -.378E-02 0.413E-02 0.198E+03 -.405E+02 0.110E+02 -.235E+03 0.533E+02 -.387E+01 0.371E+02 -.128E+02 -.714E+01 -.619E-02 -.355E-02 0.241E-02 0.198E+03 0.405E+02 0.110E+02 -.235E+03 -.533E+02 -.387E+01 0.371E+02 0.128E+02 -.714E+01 -.619E-02 0.355E-02 0.241E-02 0.173E+02 -.182E+02 0.611E+03 -.227E+02 0.286E+02 -.643E+03 0.540E+01 -.104E+02 0.329E+02 0.520E-03 -.724E-02 -.824E-02 0.173E+02 0.182E+02 0.611E+03 -.227E+02 -.286E+02 -.643E+03 0.540E+01 0.104E+02 0.329E+02 0.520E-03 0.724E-02 -.824E-02 -.696E+02 0.169E+02 0.654E+03 0.775E+02 -.156E+02 -.695E+03 -.794E+01 -.127E+01 0.413E+02 0.321E-03 -.208E-02 0.394E-02 -.696E+02 -.169E+02 0.654E+03 0.775E+02 0.156E+02 -.695E+03 -.794E+01 0.127E+01 0.413E+02 0.321E-03 0.208E-02 0.394E-02 0.128E+03 0.943E-12 -.170E+03 -.910E+02 -.425E-12 0.185E+03 -.367E+02 0.000E+00 -.151E+02 0.101E-01 0.127E-13 -.326E-02 -.371E+02 0.428E+02 0.631E+03 0.596E+02 -.258E+02 -.637E+03 -.226E+02 -.170E+02 0.616E+01 -.141E-01 -.209E-02 0.827E-02 -.371E+02 -.428E+02 0.631E+03 0.596E+02 0.258E+02 -.637E+03 -.226E+02 0.170E+02 0.616E+01 -.141E-01 0.209E-02 0.827E-02 -.188E+03 -.113E+03 -.224E+03 0.211E+03 0.110E+03 0.261E+03 -.227E+02 0.233E+01 -.365E+02 0.203E-02 -.116E-04 0.186E-02 -.188E+03 0.113E+03 -.224E+03 0.211E+03 -.110E+03 0.261E+03 -.227E+02 -.233E+01 -.365E+02 0.203E-02 0.116E-04 0.186E-02 -.159E+02 0.158E+03 -.307E+03 -.132E+02 -.151E+03 0.332E+03 0.292E+02 -.689E+01 -.249E+02 -.262E-01 0.288E-02 -.556E-02 -.159E+02 -.158E+03 -.307E+03 -.132E+02 0.151E+03 0.332E+03 0.292E+02 0.689E+01 -.249E+02 -.262E-01 -.288E-02 -.556E-02 0.486E+02 0.675E+02 0.539E+03 -.587E+02 -.427E+02 -.555E+03 0.101E+02 -.248E+02 0.160E+02 0.193E-02 -.411E-02 -.901E-03 0.486E+02 -.675E+02 0.539E+03 -.587E+02 0.427E+02 -.555E+03 0.101E+02 0.248E+02 0.160E+02 0.193E-02 0.411E-02 -.901E-03 0.723E+02 -.250E+03 -.645E+03 -.823E+02 0.285E+03 0.633E+03 0.100E+02 -.344E+02 0.119E+02 -.103E-01 0.946E-02 -.746E-02 0.723E+02 0.250E+03 -.645E+03 -.823E+02 -.285E+03 0.633E+03 0.100E+02 0.344E+02 0.119E+02 -.103E-01 -.946E-02 -.746E-02 0.134E+03 0.287E+03 -.751E+03 -.150E+03 -.321E+03 0.745E+03 0.161E+02 0.336E+02 0.608E+01 -.486E-02 -.184E-02 0.151E-02 0.134E+03 -.287E+03 -.751E+03 -.150E+03 0.321E+03 0.745E+03 0.161E+02 -.336E+02 0.608E+01 -.486E-02 0.184E-02 0.151E-02 -.263E+03 0.220E+02 -.655E+03 0.299E+03 -.171E+02 0.641E+03 -.361E+02 -.491E+01 0.134E+02 0.446E-02 0.102E-04 0.675E-02 -.263E+03 -.220E+02 -.655E+03 0.299E+03 0.171E+02 0.641E+03 -.361E+02 0.491E+01 0.134E+02 0.446E-02 -.102E-04 0.675E-02 0.187E+03 -.196E+03 -.719E+03 -.208E+03 0.224E+03 0.710E+03 0.211E+02 -.277E+02 0.858E+01 -.249E-02 0.372E-02 0.122E-01 0.187E+03 0.196E+03 -.719E+03 -.208E+03 -.224E+03 0.710E+03 0.211E+02 0.277E+02 0.858E+01 -.249E-02 -.372E-02 0.122E-01 0.130E+03 0.220E+03 -.657E+03 -.147E+03 -.247E+03 0.646E+03 0.168E+02 0.264E+02 0.112E+02 -.276E-03 0.797E-02 0.968E-02 0.130E+03 -.220E+03 -.657E+03 -.147E+03 0.247E+03 0.646E+03 0.168E+02 -.264E+02 0.112E+02 -.276E-03 -.797E-02 0.968E-02 -.280E+03 0.572E+02 -.751E+03 0.320E+03 -.646E+02 0.746E+03 -.401E+02 0.745E+01 0.476E+01 -.691E-02 0.967E-02 -.150E-02 -.280E+03 -.572E+02 -.751E+03 0.320E+03 0.646E+02 0.746E+03 -.401E+02 -.745E+01 0.476E+01 -.691E-02 -.967E-02 -.150E-02 0.174E+01 0.487E+02 -.125E+04 0.267E+01 -.473E+02 0.131E+04 -.443E+01 -.140E+01 -.531E+02 0.115E-02 -.619E-02 -.771E-02 0.174E+01 -.487E+02 -.125E+04 0.267E+01 0.473E+02 0.131E+04 -.443E+01 0.140E+01 -.531E+02 0.115E-02 0.619E-02 -.771E-02 0.350E+02 0.203E+02 -.125E+04 -.427E+02 -.212E+02 0.130E+04 0.770E+01 0.852E+00 -.536E+02 -.614E-02 0.168E-01 -.347E-02 0.350E+02 -.203E+02 -.125E+04 -.427E+02 0.212E+02 0.130E+04 0.770E+01 -.852E+00 -.536E+02 -.614E-02 -.168E-01 -.347E-02 -.126E+03 -.202E-11 -.584E+03 0.950E+02 -.792E-11 0.566E+03 0.315E+02 0.000E+00 0.179E+02 -.740E-02 -.711E-12 0.210E-01 0.138E+03 0.144E-13 -.260E+03 -.103E+03 0.398E-12 0.268E+03 -.356E+02 0.000E+00 -.829E+01 0.131E-02 0.104E-11 0.362E-02 -.148E+03 -.110E-11 -.569E+03 0.118E+03 0.175E-12 0.558E+03 0.303E+02 0.000E+00 0.111E+02 0.861E-03 -.204E-12 0.364E-02 -.129E+01 -.645E+02 0.901E+03 -.688E+01 0.968E+02 -.907E+03 0.818E+01 -.323E+02 0.574E+01 0.465E-02 0.238E-02 0.448E-02 -.129E+01 0.645E+02 0.901E+03 -.688E+01 -.968E+02 -.907E+03 0.818E+01 0.323E+02 0.574E+01 0.465E-02 -.238E-02 0.448E-02 0.122E+03 -.130E+03 -.567E+03 -.121E+03 0.129E+03 0.528E+03 -.113E+01 0.113E+01 0.383E+02 0.431E-02 0.947E-02 0.549E-02 0.122E+03 0.130E+03 -.567E+03 -.121E+03 -.129E+03 0.528E+03 -.113E+01 -.113E+01 0.383E+02 0.431E-02 -.947E-02 0.549E-02 0.100E+03 0.165E+03 -.547E+03 -.108E+03 -.166E+03 0.511E+03 0.807E+01 0.108E+01 0.353E+02 0.472E-03 -.108E-02 -.297E-02 0.100E+03 -.165E+03 -.547E+03 -.108E+03 0.166E+03 0.511E+03 0.807E+01 -.108E+01 0.353E+02 0.472E-03 0.108E-02 -.297E-02 0.154E+02 0.615E+01 0.861E+03 0.545E+01 0.362E+01 -.837E+03 -.209E+02 -.976E+01 -.240E+02 0.630E-02 0.129E-02 -.688E-02 0.154E+02 -.615E+01 0.861E+03 0.545E+01 -.362E+01 -.837E+03 -.209E+02 0.976E+01 -.240E+02 0.630E-02 -.129E-02 -.688E-02 0.614E+02 -.103E-11 0.273E+03 -.385E+02 0.417E-12 -.241E+03 -.229E+02 0.000E+00 -.321E+02 0.723E-02 0.246E-12 -.598E-02 -.136E+03 0.842E-12 -.950E+03 0.141E+03 -.165E-12 0.911E+03 -.546E+01 0.000E+00 0.394E+02 0.579E-01 -.152E-11 0.625E-02 0.421E+02 -.101E-12 0.870E+02 -.440E+02 -.561E-13 -.952E+02 0.192E+01 0.000E+00 0.828E+01 0.860E-03 -.623E-13 -.697E-04 0.891E+02 -.305E-12 -.936E+02 -.962E+02 0.297E-13 0.983E+02 0.704E+01 0.000E+00 -.473E+01 0.195E-03 0.234E-13 0.757E-04 0.539E+02 0.925E+01 0.149E+03 -.597E+02 -.939E+01 -.152E+03 0.581E+01 0.120E+00 0.369E+01 -.418E-03 -.299E-03 0.214E-03 0.539E+02 -.925E+01 0.149E+03 -.597E+02 0.939E+01 -.152E+03 0.581E+01 -.120E+00 0.369E+01 -.418E-03 0.299E-03 0.214E-03 -.871E+00 0.526E+02 0.311E+02 0.677E+00 -.578E+02 -.259E+02 0.178E+00 0.520E+01 -.518E+01 -.978E-03 -.311E-05 -.782E-04 -.871E+00 -.526E+02 0.311E+02 0.677E+00 0.578E+02 -.259E+02 0.178E+00 -.520E+01 -.518E+01 -.978E-03 0.311E-05 -.782E-04 -.417E+02 -.662E+01 0.732E+02 0.444E+02 0.495E+01 -.808E+02 -.269E+01 0.171E+01 0.758E+01 0.471E-03 0.232E-04 0.378E-03 -.417E+02 0.662E+01 0.732E+02 0.444E+02 -.495E+01 -.808E+02 -.269E+01 -.171E+01 0.758E+01 0.471E-03 -.232E-04 0.378E-03 0.203E+02 -.446E+02 -.191E+02 -.274E+02 0.480E+02 0.186E+02 0.706E+01 -.339E+01 0.488E+00 0.402E-03 -.234E-04 0.568E-03 0.203E+02 0.446E+02 -.191E+02 -.274E+02 -.480E+02 0.186E+02 0.706E+01 0.339E+01 0.488E+00 0.402E-03 0.234E-04 0.568E-03 -.624E+02 0.262E+02 -.694E+02 0.701E+02 -.251E+02 0.714E+02 -.771E+01 -.113E+01 -.201E+01 -.160E-03 0.518E-03 0.127E-03 -.624E+02 -.262E+02 -.694E+02 0.701E+02 0.251E+02 0.714E+02 -.771E+01 0.113E+01 -.201E+01 -.160E-03 -.518E-03 0.127E-03 -.587E+01 0.507E+02 0.535E+02 0.538E+01 -.545E+02 -.609E+02 0.522E+00 0.372E+01 0.737E+01 -.183E-02 0.636E-03 0.147E-03 -.587E+01 -.507E+02 0.535E+02 0.538E+01 0.545E+02 -.609E+02 0.522E+00 -.372E+01 0.737E+01 -.183E-02 -.636E-03 0.147E-03 0.842E+01 0.886E+02 0.974E+02 -.847E+01 -.965E+02 -.987E+02 0.662E-01 0.787E+01 0.132E+01 -.140E-03 0.129E-03 -.292E-03 0.842E+01 -.886E+02 0.974E+02 -.847E+01 0.965E+02 -.987E+02 0.662E-01 -.787E+01 0.132E+01 -.140E-03 -.129E-03 -.292E-03 -.151E+02 0.259E+01 0.139E+02 0.186E+02 -.138E+01 -.794E+01 -.347E+01 -.124E+01 -.596E+01 0.297E-03 -.391E-03 0.145E-03 -.151E+02 -.259E+01 0.139E+02 0.186E+02 0.138E+01 -.794E+01 -.347E+01 0.124E+01 -.596E+01 0.297E-03 0.391E-03 0.145E-03 -.363E+02 -.113E-12 -.217E+03 0.373E+02 -.182E-11 0.226E+03 -.911E+00 0.000E+00 -.849E+01 -.706E-03 -.396E-13 0.657E-03 -.930E+02 -.605E-12 -.528E+02 0.101E+03 0.765E-12 0.491E+02 -.772E+01 0.000E+00 0.365E+01 0.493E-03 -.226E-13 0.957E-03 0.440E+02 -.761E-13 0.525E+02 -.468E+02 0.705E-13 -.601E+02 0.279E+01 0.000E+00 0.760E+01 0.111E-03 0.184E-12 0.468E-03 -.392E+02 -.482E-13 -.179E+03 0.400E+02 -.840E-14 0.186E+03 -.783E+00 0.000E+00 -.692E+01 0.124E-02 -.121E-12 0.254E-03 0.932E+02 0.322E-12 -.116E+03 -.998E+02 -.315E-13 0.121E+03 0.664E+01 0.000E+00 -.525E+01 -.108E-03 -.265E-13 0.593E-03 -.106E+03 0.381E-12 -.560E+02 0.114E+03 -.120E-13 0.526E+02 -.774E+01 0.000E+00 0.351E+01 0.190E-03 -.486E-13 0.543E-03 -.506E+02 0.220E+02 0.967E+02 0.556E+02 -.243E+02 -.929E+02 -.508E+01 0.234E+01 -.380E+01 -.131E-04 0.330E-03 -.324E-03 -.506E+02 -.220E+02 0.967E+02 0.556E+02 0.243E+02 -.929E+02 -.508E+01 -.234E+01 -.380E+01 -.131E-04 -.330E-03 -.324E-03 0.201E+02 0.491E+02 0.193E+03 -.221E+02 -.552E+02 -.197E+03 0.210E+01 0.611E+01 0.398E+01 0.149E-03 -.868E-04 -.255E-04 0.201E+02 -.491E+02 0.193E+03 -.221E+02 0.552E+02 -.197E+03 0.210E+01 -.611E+01 0.398E+01 0.149E-03 0.868E-04 -.255E-04 0.627E+02 -.194E+02 -.164E+03 -.695E+02 0.175E+02 0.168E+03 0.671E+01 0.189E+01 -.428E+01 -.535E-03 0.440E-03 0.657E-03 0.627E+02 0.194E+02 -.164E+03 -.695E+02 -.175E+02 0.168E+03 0.671E+01 -.189E+01 -.428E+01 -.535E-03 -.440E-03 0.657E-03 -.924E+01 -.469E+02 -.163E+03 0.150E+02 0.504E+02 0.167E+03 -.571E+01 -.346E+01 -.395E+01 -.212E-03 0.369E-03 0.295E-03 -.924E+01 0.469E+02 -.163E+03 0.150E+02 -.504E+02 0.167E+03 -.571E+01 0.346E+01 -.395E+01 -.212E-03 -.369E-03 0.295E-03 0.431E+02 0.151E+02 -.192E+03 -.476E+02 -.124E+02 0.198E+03 0.441E+01 -.267E+01 -.637E+01 -.485E-04 0.456E-03 0.330E-03 0.431E+02 -.151E+02 -.192E+03 -.476E+02 0.124E+02 0.198E+03 0.441E+01 0.267E+01 -.637E+01 -.485E-04 -.456E-03 0.330E-03 -.116E+02 0.500E+02 -.132E+03 0.172E+02 -.532E+02 0.134E+03 -.559E+01 0.318E+01 -.207E+01 -.604E-04 0.611E-03 0.240E-03 -.116E+02 -.500E+02 -.132E+03 0.172E+02 0.532E+02 0.134E+03 -.559E+01 -.318E+01 -.207E+01 -.604E-04 -.611E-03 0.240E-03 0.178E+02 0.695E+02 0.167E+03 -.191E+02 -.771E+02 -.169E+03 0.127E+01 0.755E+01 0.168E+01 0.235E-03 0.109E-03 -.602E-03 0.178E+02 -.695E+02 0.167E+03 -.191E+02 0.771E+02 -.169E+03 0.127E+01 -.755E+01 0.168E+01 0.235E-03 -.109E-03 -.602E-03 0.456E+02 -.367E+02 0.198E+03 -.500E+02 0.416E+02 -.202E+03 0.438E+01 -.488E+01 0.436E+01 0.316E-03 0.283E-03 -.604E-03 0.456E+02 0.367E+02 0.198E+03 -.500E+02 -.416E+02 -.202E+03 0.438E+01 0.488E+01 0.436E+01 0.316E-03 -.283E-03 -.604E-03 -.170E+02 0.112E-12 0.146E+03 0.198E+02 0.636E-13 -.153E+03 -.278E+01 0.000E+00 0.678E+01 0.458E-04 0.176E-12 0.162E-03 0.658E+02 0.248E-13 -.204E+03 -.734E+02 -.180E-13 0.208E+03 0.763E+01 0.000E+00 -.369E+01 0.195E-02 -.282E-12 0.186E-02 0.848E+02 0.283E-13 0.518E+02 -.931E+02 0.471E-13 -.524E+02 0.822E+01 0.000E+00 0.560E+00 -.187E-03 -.250E-13 -.491E-03 -.793E+02 -.354E-14 -.212E+03 0.855E+02 -.431E-13 0.218E+03 -.617E+01 0.000E+00 -.584E+01 0.262E-02 -.234E-12 -.176E-02 ----------------------------------------------------------------------------------------------- 0.665E+02 -.161E-10 0.127E+03 -.341E-12 0.185E-12 0.190E-11 -.665E+02 0.000E+00 -.127E+03 -.638E-01 -.338E-11 0.794E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.95545 8.02780 1.52672 0.006217 0.000000 -0.001611 4.46328 8.02780 4.07070 0.000375 0.000000 -0.002844 5.58382 13.20617 4.57420 0.001847 -0.001789 0.005712 5.58382 2.84943 4.57420 0.001847 0.001789 0.005712 0.01889 0.00000 4.20088 -0.002853 0.000000 0.000159 3.40585 0.00000 1.34805 -0.000010 0.000000 -0.000311 2.87328 4.94966 2.17960 -0.000373 0.002045 -0.001811 2.87328 11.10594 2.17960 -0.000373 -0.002045 -0.001811 8.87483 12.17320 3.26008 0.002947 0.014395 0.010959 8.87483 3.88240 3.26008 0.002947 -0.014395 0.010959 1.40179 12.19882 7.98349 0.007895 -0.001956 -0.000402 1.40179 3.85678 7.98349 0.007895 0.001956 -0.000402 8.39323 0.00000 8.22858 -0.006022 0.000000 -0.008211 3.45813 8.02780 7.96522 -0.006103 0.000000 -0.002566 6.17482 11.78584 8.21114 0.010253 0.000747 -0.003792 6.17482 4.26976 8.21114 0.010253 -0.000747 -0.003792 8.53630 13.34975 6.15891 -0.005403 0.005623 0.000754 8.53630 2.70585 6.15891 -0.005403 -0.005623 0.000754 3.79047 10.75113 5.93763 -0.019868 -0.000552 -0.005192 3.79047 5.30447 5.93763 -0.019868 0.000552 -0.005192 8.52286 13.28585 9.90520 -0.016395 -0.006597 -0.013353 8.52286 2.76975 9.90520 -0.016395 0.006597 -0.013353 3.57311 10.75820 9.81392 0.010464 -0.015544 -0.019234 3.57311 5.29740 9.81392 0.010464 0.015544 -0.019234 1.38193 8.02780 2.77325 0.000302 0.000000 -0.000294 7.56392 8.02780 4.89665 -0.001380 0.000000 -0.002215 2.75952 14.11717 3.69287 -0.000447 0.002050 0.000293 2.75952 1.93843 3.69287 -0.000447 -0.002050 0.000293 6.44596 0.00000 2.01149 -0.006046 0.000000 0.004969 0.40145 0.00000 1.01723 0.002544 0.000000 0.005823 5.69123 5.71548 1.17157 -0.000696 -0.003523 0.005055 5.69123 10.34012 1.17157 -0.000696 0.003523 0.005055 4.77252 11.63634 6.59969 0.001891 0.008633 -0.004228 4.77252 4.41926 6.59969 0.001891 -0.008633 -0.004228 9.50690 12.28269 6.44718 -0.024082 0.018605 -0.006207 9.50690 3.77291 6.44718 -0.024082 -0.018605 -0.006207 7.19725 13.04371 6.66490 0.016844 -0.007549 0.006465 7.19725 3.01189 6.66490 0.016844 0.007549 0.006465 9.03128 14.68097 6.60981 0.001751 -0.008023 0.008996 9.03128 1.37463 6.60981 0.001751 0.008023 0.008996 3.94028 9.35056 6.38826 0.003310 0.005106 -0.012345 3.94028 6.70504 6.38826 0.003310 -0.005106 -0.012345 2.39089 11.24526 6.19255 0.007019 0.007704 0.003464 2.39089 4.81034 6.19255 0.007019 -0.007704 0.003464 8.42171 13.47537 4.63171 0.014131 -0.018276 -0.017278 8.42171 2.58023 4.63171 0.014131 0.018276 -0.017278 4.03886 10.78607 4.45841 0.007252 -0.005771 0.010523 4.03886 5.26953 4.45841 0.007252 0.005771 0.010523 1.46903 8.02780 7.13288 0.005580 0.000000 0.003448 7.81883 10.47885 3.17913 -0.031849 -0.016457 -0.007479 7.81883 5.57675 3.17913 -0.031849 0.016457 -0.007479 2.09193 14.03606 7.11116 0.001820 -0.002147 -0.001784 2.09193 2.01954 7.11116 0.001820 0.002147 -0.001784 7.34132 10.12281 7.51597 -0.000094 0.002571 0.002128 7.34132 5.93279 7.51597 -0.000094 -0.002571 0.002128 0.80830 10.99703 4.01049 0.013957 0.004786 0.023378 0.80830 5.05857 4.01049 0.013957 -0.004786 0.023378 2.98565 11.99284 9.15951 -0.009367 0.010137 -0.001321 2.98565 4.06276 9.15951 -0.009367 -0.010137 -0.001321 7.75018 12.06983 9.43898 -0.002749 -0.004293 0.013869 7.75018 3.98577 9.43898 -0.002749 0.004293 0.013869 0.24508 13.24487 9.21288 0.021754 0.008620 0.004691 0.24508 2.81073 9.21288 0.021754 -0.008620 0.004691 7.77322 14.50717 9.37560 0.001435 0.006367 0.007072 7.77322 1.54843 9.37560 0.001435 -0.006367 0.007072 2.85783 9.56778 9.14265 0.001196 0.007066 0.007197 2.85783 6.48782 9.14265 0.001196 -0.007066 0.007197 5.01033 10.70280 9.42586 -0.003359 -0.006950 0.002867 5.01033 5.35280 9.42586 -0.003359 0.006950 0.002867 8.64120 13.33462 11.33964 -0.001100 0.001018 -0.005950 8.64120 2.72098 11.33964 -0.001100 -0.001018 -0.005950 3.36555 10.73509 11.23474 -0.007424 -0.000645 0.015537 3.36555 5.32051 11.23474 -0.007424 0.000645 0.015537 5.36083 8.02780 8.66454 0.000739 0.000000 -0.014730 6.51087 0.00000 7.33182 -0.001305 0.000000 0.003060 0.74203 0.00000 8.82342 0.012375 0.000000 0.022716 0.58164 2.95741 2.00417 0.001687 0.001933 0.000327 0.58164 13.09819 2.00417 0.001687 -0.001933 0.000327 5.28423 13.61356 8.71015 -0.001200 -0.001239 -0.018021 5.28423 2.44204 8.71015 -0.001200 0.001239 -0.018021 0.43307 10.39730 8.63927 0.005800 -0.005583 -0.006392 0.43307 5.65830 8.63927 0.005800 0.005583 -0.006392 7.27763 3.11949 2.07776 -0.016293 -0.002108 -0.009786 7.27763 12.93611 2.07776 -0.016293 0.002108 -0.009786 5.32586 0.00000 4.82737 -0.011213 0.000000 0.000959 0.87913 0.00000 11.40501 -0.014253 0.000000 0.031785 1.22612 8.02780 6.19498 -0.005262 0.000000 -0.000596 0.64714 8.02780 7.65149 -0.004775 0.000000 0.000108 6.96317 10.44434 2.64202 0.023063 -0.001437 0.004514 6.96317 5.61126 2.64202 0.023063 0.001437 0.004514 7.77838 9.76290 3.87527 0.006765 0.005946 -0.005973 7.77838 6.29270 3.87527 0.006765 -0.005946 -0.005973 2.38729 13.84193 6.19946 0.002605 -0.001394 0.001587 2.38729 2.21367 6.19946 0.002605 0.001394 0.001587 1.20219 14.45842 7.01417 -0.004250 0.002496 0.002345 1.20219 1.59718 7.01417 -0.004250 -0.002496 0.002345 8.29406 10.24990 7.73583 0.003060 -0.003477 0.001607 8.29406 5.80570 7.73583 0.003060 0.003477 0.001607 7.30246 9.68965 6.64308 0.002484 0.000492 -0.003417 7.30246 6.36595 6.64308 0.002484 -0.000492 -0.003417 0.80615 10.02383 3.85748 0.000390 0.002643 0.001065 0.80615 6.03177 3.85748 0.000390 -0.002643 0.001065 1.32027 11.15358 4.87216 -0.009696 -0.004195 -0.023414 1.32027 4.90202 4.87216 -0.009696 0.004195 -0.023414 5.48560 8.02780 9.62757 0.005064 0.000000 0.003662 6.24303 8.02780 8.26411 0.004319 0.000000 -0.005628 6.15800 0.00000 6.41698 0.000707 0.000000 0.006032 0.87166 0.00000 9.82572 -0.004903 0.000000 -0.036289 5.73775 0.00000 7.92027 0.004694 0.000000 -0.001496 1.62601 0.00000 8.42796 -0.008510 0.000000 0.007340 1.34067 2.59928 2.57349 -0.005378 -0.002247 -0.004422 1.34067 13.45632 2.57349 -0.005378 0.002247 -0.004422 0.30920 2.14604 1.49210 0.000741 0.000060 0.001186 0.30920 13.90956 1.49210 0.000741 -0.000060 0.001186 4.49669 13.39654 9.25386 -0.014418 -0.005761 0.007021 4.49669 2.65906 9.25386 -0.014418 0.005761 0.007021 5.99697 14.05157 9.24415 0.011686 0.009129 0.010945 5.99697 2.00403 9.24415 0.011686 -0.009129 0.010945 9.52489 10.70972 9.41760 -0.003673 0.005033 0.011364 9.52489 5.34588 9.41760 -0.003673 -0.005033 0.011364 1.27393 9.92847 8.97055 0.003647 0.000631 -0.001551 1.27393 6.12713 8.97055 0.003647 -0.000631 -0.001551 7.10156 2.17226 1.85012 0.003861 0.009952 0.003870 7.10156 13.88334 1.85012 0.003861 -0.009952 0.003870 6.71878 3.71413 1.52020 0.007136 -0.007194 0.008446 6.71878 12.34147 1.52020 0.007136 0.007194 0.008446 5.67949 0.00000 3.89262 -0.000974 0.000000 -0.004681 0.01633 0.00000 11.85338 0.012214 0.000000 -0.016204 4.35207 0.00000 4.73935 0.003122 0.000000 0.001314 1.56718 0.00000 12.08678 -0.025798 0.000000 -0.013469 ----------------------------------------------------------------------------------- total drift: -0.034803 -0.000000 0.001285 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4844241882 eV energy without entropy= -680.4844241882 energy(sigma->0) = -680.48442419 d Force = 0.4003360E-04[-0.833E-05, 0.884E-04] d Energy = 0.3586853E-04 0.417E-05 d Force =-0.4949302E+00[-0.494E+00,-0.496E+00] d Ewald =-0.4949313E+00 0.110E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2269873E-04 (-0.2887523E-02) number of electron 559.9999992 magnetization augmentation part 34.9624646 magnetization free energy = -0.670953255699E+03 energy without entropy= -0.670953255699E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.5022054E-04 (-0.6016213E-04) number of electron 559.9999992 magnetization augmentation part 34.9625582 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1303 1.1303 free energy = -0.670953305919E+03 energy without entropy= -0.670953305919E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.3060028E-05 (-0.2062645E-05) number of electron 559.9999992 magnetization augmentation part 34.9625582 magnetization free energy = -0.670953302859E+03 energy without entropy= -0.670953302859E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0946 2 -39.8050 3 -39.5825 4 -39.5825 5 -39.9216 6 -40.5851 7 -40.4865 8 -40.4865 9 -44.2043 10 -44.2043 11 -42.4141 12 -42.4141 13 -42.3414 14 -42.3719 15 -42.3146 16 -42.3146 17 -99.0763 18 -99.0763 19 -98.7280 20 -98.7280 21 -97.1076 22 -97.1076 23 -97.2342 24 -97.2342 25 -98.1463 26 -98.3598 27 -98.1875 28 -98.1875 29 -98.1015 30 -97.5036 31 -98.1237 32 -98.1237 33 -78.2750 34 -78.2750 35 -78.5331 36 -78.5331 37 -78.5171 38 -78.5171 39 -78.6868 40 -78.6868 41 -78.2757 42 -78.2757 43 -78.4072 44 -78.4072 45 -78.9692 46 -78.9692 47 -78.2517 48 -78.2517 49 -79.3918 50 -80.2957 51 -80.2957 52 -78.9259 53 -78.9259 54 -78.9958 55 -78.9958 56 -79.9807 57 -79.9807 58 -77.0471 59 -77.0471 60 -76.8792 61 -76.8792 62 -76.8362 63 -76.8362 64 -76.9904 65 -76.9904 66 -77.2225 67 -77.2225 68 -76.9483 69 -76.9483 70 -76.1912 71 -76.1912 72 -76.3007 73 -76.3007 74 -78.5376 75 -78.6449 76 -77.9737 77 -80.2093 78 -80.2093 79 -78.1358 80 -78.1358 81 -78.5527 82 -78.5527 83 -80.3656 84 -80.3656 85 -79.5855 86 -77.9187 87 -43.4458 88 -43.2263 89 -43.3060 90 -43.3060 91 -43.5194 92 -43.5194 93 -42.7853 94 -42.7853 95 -42.4311 96 -42.4311 97 -42.3775 98 -42.3775 99 -42.8871 100 -42.8871 101 -43.6293 102 -43.6293 103 -42.6333 104 -42.6333 105 -42.3557 106 -42.4926 107 -42.3569 108 -40.8315 109 -42.5877 110 -42.2715 111 -43.2202 112 -43.2202 113 -43.3989 114 -43.3989 115 -41.7082 116 -41.7082 117 -41.4562 118 -41.4562 119 -42.1813 120 -42.1813 121 -41.3591 122 -41.3591 123 -43.6888 124 -43.6888 125 -43.7827 126 -43.7827 127 -42.9181 128 -41.7076 129 -43.4588 130 -41.9962 E-fermi : -2.6551 XC(G=0): -3.8678 alpha+bet : -3.0568 Fermi energy: -2.6551115990 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7949 2.00000 2 -33.3000 2.00000 3 -33.2088 2.00000 4 -33.2087 2.00000 5 -32.6372 2.00000 6 -32.5316 2.00000 7 -32.3251 2.00000 8 -32.3246 2.00000 9 -27.5051 2.00000 10 -27.4979 2.00000 11 -27.0989 2.00000 12 -27.0905 2.00000 13 -25.5923 2.00000 14 -25.5860 2.00000 15 -25.4544 2.00000 16 -25.4487 2.00000 17 -24.9960 2.00000 18 -24.9941 2.00000 19 -24.7859 2.00000 20 -24.7829 2.00000 21 -24.7536 2.00000 22 -24.7517 2.00000 23 -24.4959 2.00000 24 -24.4943 2.00000 25 -24.2601 2.00000 26 -24.1088 2.00000 27 -23.7474 2.00000 28 -23.7176 2.00000 29 -23.6761 2.00000 30 -23.6605 2.00000 31 -23.4012 2.00000 32 -23.3486 2.00000 33 -23.3381 2.00000 34 -23.3068 2.00000 35 -23.3063 2.00000 36 -23.2631 2.00000 37 -23.1925 2.00000 38 -23.1766 2.00000 39 -23.1112 2.00000 40 -23.1038 2.00000 41 -23.0220 2.00000 42 -22.9623 2.00000 43 -22.9001 2.00000 44 -22.8817 2.00000 45 -22.8341 2.00000 46 -22.7607 2.00000 47 -22.7581 2.00000 48 -22.7419 2.00000 49 -22.7371 2.00000 50 -22.3840 2.00000 51 -21.5183 2.00000 52 -21.5076 2.00000 53 -21.4313 2.00000 54 -21.4269 2.00000 55 -21.3851 2.00000 56 -21.3638 2.00000 57 -21.3323 2.00000 58 -21.3176 2.00000 59 -21.2686 2.00000 60 -21.2575 2.00000 61 -21.2422 2.00000 62 -21.2279 2.00000 63 -17.9876 2.00000 64 -17.8892 2.00000 65 -17.8210 2.00000 66 -17.7743 2.00000 67 -17.7599 2.00000 68 -17.6711 2.00000 69 -17.6396 2.00000 70 -17.3135 2.00000 71 -17.2344 2.00000 72 -17.1716 2.00000 73 -17.1413 2.00000 74 -16.8266 2.00000 75 -16.7797 2.00000 76 -16.7522 2.00000 77 -16.7266 2.00000 78 -16.7110 2.00000 79 -16.7028 2.00000 80 -16.6387 2.00000 81 -16.6372 2.00000 82 -16.5396 2.00000 83 -16.1637 2.00000 84 -16.1527 2.00000 85 -16.0657 2.00000 86 -16.0643 2.00000 87 -16.0321 2.00000 88 -16.0138 2.00000 89 -15.8870 2.00000 90 -15.8696 2.00000 91 -15.8482 2.00000 92 -15.8393 2.00000 93 -15.8287 2.00000 94 -15.8238 2.00000 95 -13.4736 2.00000 96 -13.3172 2.00000 97 -13.1950 2.00000 98 -13.1146 2.00000 99 -12.9938 2.00000 100 -12.8147 2.00000 101 -12.6424 2.00000 102 -12.5471 2.00000 103 -12.4080 2.00000 104 -12.3577 2.00000 105 -12.2310 2.00000 106 -12.2157 2.00000 107 -12.1910 2.00000 108 -12.0484 2.00000 109 -11.8393 2.00000 110 -11.8389 2.00000 111 -11.7417 2.00000 112 -11.6749 2.00000 113 -11.6672 2.00000 114 -11.5997 2.00000 115 -11.5396 2.00000 116 -11.3425 2.00000 117 -11.3174 2.00000 118 -11.1649 2.00000 119 -11.0888 2.00000 120 -11.0215 2.00000 121 -10.9655 2.00000 122 -10.9573 2.00000 123 -10.8927 2.00000 124 -10.8503 2.00000 125 -10.7597 2.00000 126 -10.7520 2.00000 127 -10.7041 2.00000 128 -10.6609 2.00000 129 -10.5856 2.00000 130 -10.5822 2.00000 131 -10.4944 2.00000 132 -10.4027 2.00000 133 -10.3934 2.00000 134 -10.2017 2.00000 135 -10.1589 2.00000 136 -10.0952 2.00000 137 -10.0795 2.00000 138 -10.0427 2.00000 139 -9.9516 2.00000 140 -9.9203 2.00000 141 -9.6923 2.00000 142 -9.6553 2.00000 143 -9.5526 2.00000 144 -9.4178 2.00000 145 -9.3741 2.00000 146 -9.3740 2.00000 147 -9.3440 2.00000 148 -9.2792 2.00000 149 -9.2546 2.00000 150 -8.9926 2.00000 151 -8.9748 2.00000 152 -8.9141 2.00000 153 -8.8986 2.00000 154 -8.6996 2.00000 155 -8.4008 2.00000 156 -8.3620 2.00000 157 -8.3471 2.00000 158 -8.3208 2.00000 159 -8.2185 2.00000 160 -8.1693 2.00000 161 -8.0576 2.00000 162 -8.0107 2.00000 163 -7.9643 2.00000 164 -7.9054 2.00000 165 -7.8984 2.00000 166 -7.8360 2.00000 167 -7.8016 2.00000 168 -7.7682 2.00000 169 -7.7405 2.00000 170 -7.6713 2.00000 171 -7.6667 2.00000 172 -7.5812 2.00000 173 -7.5058 2.00000 174 -7.4511 2.00000 175 -7.4427 2.00000 176 -7.3290 2.00000 177 -7.3246 2.00000 178 -7.2850 2.00000 179 -7.2826 2.00000 180 -7.2400 2.00000 181 -7.2253 2.00000 182 -7.1950 2.00000 183 -7.1755 2.00000 184 -7.1054 2.00000 185 -7.0633 2.00000 186 -7.0621 2.00000 187 -7.0013 2.00000 188 -6.9795 2.00000 189 -6.9290 2.00000 190 -6.9048 2.00000 191 -6.8943 2.00000 192 -6.8333 2.00000 193 -6.7590 2.00000 194 -6.7013 2.00000 195 -6.6997 2.00000 196 -6.6416 2.00000 197 -6.6066 2.00000 198 -6.5319 2.00000 199 -6.4588 2.00000 200 -6.4450 2.00000 201 -6.4087 2.00000 202 -6.3338 2.00000 203 -6.2419 2.00000 204 -6.2183 2.00000 205 -6.1940 2.00000 206 -6.1228 2.00000 207 -6.1134 2.00000 208 -6.0865 2.00000 209 -6.0780 2.00000 210 -6.0620 2.00000 211 -6.0478 2.00000 212 -6.0207 2.00000 213 -6.0083 2.00000 214 -6.0066 2.00000 215 -6.0007 2.00000 216 -5.9708 2.00000 217 -5.9446 2.00000 218 -5.9353 2.00000 219 -5.8994 2.00000 220 -5.8849 2.00000 221 -5.8795 2.00000 222 -5.8740 2.00000 223 -5.8146 2.00000 224 -5.8064 2.00000 225 -5.7795 2.00000 226 -5.7732 2.00000 227 -5.7538 2.00000 228 -5.7306 2.00000 229 -5.6962 2.00000 230 -5.6776 2.00000 231 -5.6565 2.00000 232 -5.6409 2.00000 233 -5.6281 2.00000 234 -5.5417 2.00000 235 -5.5257 2.00000 236 -5.4640 2.00000 237 -5.4187 2.00000 238 -5.3171 2.00000 239 -5.2918 2.00000 240 -5.2584 2.00000 241 -5.2181 2.00000 242 -5.1920 2.00000 243 -5.1579 2.00000 244 -5.1551 2.00000 245 -5.1340 2.00000 246 -5.1062 2.00000 247 -5.0934 2.00000 248 -5.0847 2.00000 249 -5.0666 2.00000 250 -5.0424 2.00000 251 -5.0190 2.00000 252 -5.0147 2.00000 253 -5.0057 2.00000 254 -4.9902 2.00000 255 -4.9643 2.00000 256 -4.9317 2.00000 257 -4.8758 2.00000 258 -4.8282 2.00000 259 -4.8091 2.00000 260 -4.7860 2.00000 261 -4.7851 2.00000 262 -4.7432 2.00000 263 -4.7286 2.00000 264 -4.7041 2.00000 265 -4.6817 2.00000 266 -4.5769 2.00000 267 -4.4579 2.00000 268 -4.3185 2.00000 269 -3.9197 2.00000 270 -3.7476 2.00000 271 -3.6064 2.00000 272 -3.4678 2.00000 273 -3.1621 2.00000 274 -3.1070 2.00000 275 -3.1036 2.00000 276 -3.0766 2.00000 277 -3.0295 2.00000 278 -2.9476 2.00000 279 -2.9246 2.00000 280 -2.9037 2.00000 281 -0.5586 0.00000 282 0.2228 0.00000 283 0.2601 0.00000 284 0.6990 0.00000 285 1.1259 0.00000 286 1.1853 0.00000 287 1.2006 0.00000 288 1.3687 0.00000 289 1.4642 0.00000 290 1.5504 0.00000 291 1.7377 0.00000 292 1.7672 0.00000 293 1.8158 0.00000 294 1.8577 0.00000 295 1.9855 0.00000 296 2.0522 0.00000 297 2.0951 0.00000 298 2.1858 0.00000 299 2.2385 0.00000 300 2.2660 0.00000 301 2.3617 0.00000 302 2.3862 0.00000 303 2.4390 0.00000 304 2.4795 0.00000 305 2.5856 0.00000 306 2.6389 0.00000 307 2.7032 0.00000 308 2.7821 0.00000 309 2.7942 0.00000 310 2.8036 0.00000 311 2.8603 0.00000 312 2.8802 0.00000 313 2.9137 0.00000 314 2.9682 0.00000 315 3.0575 0.00000 316 3.0655 0.00000 317 3.1427 0.00000 318 3.1737 0.00000 319 3.1926 0.00000 320 3.2008 0.00000 321 3.2927 0.00000 322 3.2959 0.00000 323 3.3412 0.00000 324 3.3823 0.00000 325 3.4243 0.00000 326 3.4350 0.00000 327 3.5062 0.00000 328 3.5154 0.00000 329 3.5518 0.00000 330 3.5565 0.00000 331 3.6172 0.00000 332 3.6745 0.00000 333 3.6775 0.00000 334 3.7306 0.00000 335 3.7328 0.00000 336 3.7676 0.00000 337 3.7946 0.00000 338 3.8409 0.00000 339 3.8862 0.00000 340 3.8930 0.00000 341 3.9464 0.00000 342 3.9470 0.00000 343 3.9863 0.00000 344 4.0200 0.00000 345 4.0326 0.00000 346 4.0493 0.00000 347 4.0580 0.00000 348 4.0918 0.00000 349 4.1302 0.00000 350 4.1465 0.00000 351 4.1771 0.00000 352 4.1843 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7949 2.00000 2 -33.3000 2.00000 3 -33.2088 2.00000 4 -33.2087 2.00000 5 -32.6372 2.00000 6 -32.5316 2.00000 7 -32.3251 2.00000 8 -32.3246 2.00000 9 -27.5050 2.00000 10 -27.4979 2.00000 11 -27.0990 2.00000 12 -27.0907 2.00000 13 -25.5917 2.00000 14 -25.5854 2.00000 15 -25.4550 2.00000 16 -25.4494 2.00000 17 -24.9961 2.00000 18 -24.9942 2.00000 19 -24.7859 2.00000 20 -24.7829 2.00000 21 -24.7536 2.00000 22 -24.7518 2.00000 23 -24.4956 2.00000 24 -24.4939 2.00000 25 -24.2601 2.00000 26 -24.1088 2.00000 27 -23.7469 2.00000 28 -23.7171 2.00000 29 -23.6785 2.00000 30 -23.6623 2.00000 31 -23.4006 2.00000 32 -23.3476 2.00000 33 -23.3355 2.00000 34 -23.3071 2.00000 35 -23.3057 2.00000 36 -23.2627 2.00000 37 -23.1926 2.00000 38 -23.1768 2.00000 39 -23.1088 2.00000 40 -23.1026 2.00000 41 -23.0220 2.00000 42 -22.9635 2.00000 43 -22.9025 2.00000 44 -22.8831 2.00000 45 -22.8340 2.00000 46 -22.7602 2.00000 47 -22.7575 2.00000 48 -22.7427 2.00000 49 -22.7380 2.00000 50 -22.3840 2.00000 51 -21.5159 2.00000 52 -21.5053 2.00000 53 -21.4226 2.00000 54 -21.4205 2.00000 55 -21.3857 2.00000 56 -21.3614 2.00000 57 -21.3415 2.00000 58 -21.3268 2.00000 59 -21.2700 2.00000 60 -21.2594 2.00000 61 -21.2423 2.00000 62 -21.2280 2.00000 63 -17.9907 2.00000 64 -17.8892 2.00000 65 -17.8211 2.00000 66 -17.7689 2.00000 67 -17.7603 2.00000 68 -17.6824 2.00000 69 -17.6439 2.00000 70 -17.3131 2.00000 71 -17.2340 2.00000 72 -17.1424 2.00000 73 -17.1382 2.00000 74 -16.8265 2.00000 75 -16.7795 2.00000 76 -16.7522 2.00000 77 -16.7259 2.00000 78 -16.7112 2.00000 79 -16.7044 2.00000 80 -16.6376 2.00000 81 -16.6366 2.00000 82 -16.5600 2.00000 83 -16.1628 2.00000 84 -16.1533 2.00000 85 -16.0671 2.00000 86 -16.0647 2.00000 87 -16.0327 2.00000 88 -16.0137 2.00000 89 -15.8863 2.00000 90 -15.8700 2.00000 91 -15.8481 2.00000 92 -15.8374 2.00000 93 -15.8295 2.00000 94 -15.8239 2.00000 95 -13.4238 2.00000 96 -13.2665 2.00000 97 -13.1856 2.00000 98 -13.1198 2.00000 99 -13.0542 2.00000 100 -12.8983 2.00000 101 -12.6387 2.00000 102 -12.5463 2.00000 103 -12.4047 2.00000 104 -12.3556 2.00000 105 -12.2327 2.00000 106 -12.2153 2.00000 107 -12.1923 2.00000 108 -12.0459 2.00000 109 -11.8775 2.00000 110 -11.8608 2.00000 111 -11.7579 2.00000 112 -11.6617 2.00000 113 -11.6313 2.00000 114 -11.5274 2.00000 115 -11.5240 2.00000 116 -11.3312 2.00000 117 -11.3230 2.00000 118 -11.1942 2.00000 119 -11.0991 2.00000 120 -11.0607 2.00000 121 -10.9332 2.00000 122 -10.9112 2.00000 123 -10.9086 2.00000 124 -10.8488 2.00000 125 -10.7983 2.00000 126 -10.7947 2.00000 127 -10.7447 2.00000 128 -10.6538 2.00000 129 -10.5743 2.00000 130 -10.5665 2.00000 131 -10.4365 2.00000 132 -10.4126 2.00000 133 -10.3753 2.00000 134 -10.1676 2.00000 135 -10.1538 2.00000 136 -10.0908 2.00000 137 -10.0848 2.00000 138 -10.0452 2.00000 139 -9.9638 2.00000 140 -9.9159 2.00000 141 -9.7116 2.00000 142 -9.6783 2.00000 143 -9.5625 2.00000 144 -9.4196 2.00000 145 -9.4106 2.00000 146 -9.3488 2.00000 147 -9.3263 2.00000 148 -9.2785 2.00000 149 -9.1422 2.00000 150 -9.0412 2.00000 151 -8.9873 2.00000 152 -8.9528 2.00000 153 -8.8912 2.00000 154 -8.6759 2.00000 155 -8.4481 2.00000 156 -8.4090 2.00000 157 -8.3711 2.00000 158 -8.3040 2.00000 159 -8.2121 2.00000 160 -8.1661 2.00000 161 -7.9942 2.00000 162 -7.9912 2.00000 163 -7.9644 2.00000 164 -7.9605 2.00000 165 -7.9186 2.00000 166 -7.8373 2.00000 167 -7.7669 2.00000 168 -7.7600 2.00000 169 -7.7300 2.00000 170 -7.6477 2.00000 171 -7.6421 2.00000 172 -7.5685 2.00000 173 -7.4945 2.00000 174 -7.4849 2.00000 175 -7.4717 2.00000 176 -7.4080 2.00000 177 -7.3895 2.00000 178 -7.2808 2.00000 179 -7.2330 2.00000 180 -7.2137 2.00000 181 -7.1695 2.00000 182 -7.1525 2.00000 183 -7.1168 2.00000 184 -7.0798 2.00000 185 -7.0556 2.00000 186 -7.0458 2.00000 187 -7.0237 2.00000 188 -6.9377 2.00000 189 -6.9356 2.00000 190 -6.8852 2.00000 191 -6.8836 2.00000 192 -6.8207 2.00000 193 -6.8175 2.00000 194 -6.7157 2.00000 195 -6.7144 2.00000 196 -6.6874 2.00000 197 -6.6643 2.00000 198 -6.5286 2.00000 199 -6.4453 2.00000 200 -6.4145 2.00000 201 -6.3574 2.00000 202 -6.3047 2.00000 203 -6.2769 2.00000 204 -6.2199 2.00000 205 -6.1874 2.00000 206 -6.1473 2.00000 207 -6.1095 2.00000 208 -6.0767 2.00000 209 -6.0482 2.00000 210 -6.0471 2.00000 211 -6.0263 2.00000 212 -6.0245 2.00000 213 -6.0133 2.00000 214 -5.9999 2.00000 215 -5.9878 2.00000 216 -5.9877 2.00000 217 -5.9718 2.00000 218 -5.9531 2.00000 219 -5.9119 2.00000 220 -5.9118 2.00000 221 -5.8653 2.00000 222 -5.8595 2.00000 223 -5.8496 2.00000 224 -5.8056 2.00000 225 -5.7932 2.00000 226 -5.7788 2.00000 227 -5.7597 2.00000 228 -5.7467 2.00000 229 -5.7002 2.00000 230 -5.6864 2.00000 231 -5.6781 2.00000 232 -5.6281 2.00000 233 -5.6149 2.00000 234 -5.5021 2.00000 235 -5.4941 2.00000 236 -5.4600 2.00000 237 -5.4056 2.00000 238 -5.3420 2.00000 239 -5.2801 2.00000 240 -5.2733 2.00000 241 -5.2022 2.00000 242 -5.1984 2.00000 243 -5.1712 2.00000 244 -5.1535 2.00000 245 -5.1521 2.00000 246 -5.1213 2.00000 247 -5.1190 2.00000 248 -5.1007 2.00000 249 -5.0833 2.00000 250 -5.0518 2.00000 251 -5.0514 2.00000 252 -5.0162 2.00000 253 -5.0158 2.00000 254 -4.9630 2.00000 255 -4.9260 2.00000 256 -4.9191 2.00000 257 -4.8818 2.00000 258 -4.8782 2.00000 259 -4.8231 2.00000 260 -4.7960 2.00000 261 -4.7729 2.00000 262 -4.7487 2.00000 263 -4.7302 2.00000 264 -4.7087 2.00000 265 -4.6889 2.00000 266 -4.5737 2.00000 267 -4.4565 2.00000 268 -4.3211 2.00000 269 -3.8743 2.00000 270 -3.7099 2.00000 271 -3.6445 2.00000 272 -3.5058 2.00000 273 -3.1645 2.00000 274 -3.1067 2.00000 275 -3.1036 2.00000 276 -3.0815 2.00000 277 -3.0120 2.00000 278 -2.9387 2.00000 279 -2.9374 2.00000 280 -2.9135 2.00000 281 -0.0661 0.00000 282 -0.0371 0.00000 283 0.5477 0.00000 284 0.7230 0.00000 285 0.7548 0.00000 286 0.9048 0.00000 287 0.9292 0.00000 288 1.2254 0.00000 289 1.6207 0.00000 290 1.7101 0.00000 291 1.7309 0.00000 292 1.7766 0.00000 293 1.8703 0.00000 294 1.8996 0.00000 295 1.9854 0.00000 296 2.0837 0.00000 297 2.1248 0.00000 298 2.1494 0.00000 299 2.2317 0.00000 300 2.3540 0.00000 301 2.3769 0.00000 302 2.4289 0.00000 303 2.5164 0.00000 304 2.5637 0.00000 305 2.5892 0.00000 306 2.6380 0.00000 307 2.6931 0.00000 308 2.7007 0.00000 309 2.7780 0.00000 310 2.8016 0.00000 311 2.8367 0.00000 312 2.8968 0.00000 313 2.9236 0.00000 314 3.0044 0.00000 315 3.0358 0.00000 316 3.0968 0.00000 317 3.1752 0.00000 318 3.1780 0.00000 319 3.2207 0.00000 320 3.2375 0.00000 321 3.2397 0.00000 322 3.2594 0.00000 323 3.2846 0.00000 324 3.3673 0.00000 325 3.4022 0.00000 326 3.4312 0.00000 327 3.4620 0.00000 328 3.4839 0.00000 329 3.5340 0.00000 330 3.5974 0.00000 331 3.6096 0.00000 332 3.6525 0.00000 333 3.6666 0.00000 334 3.7356 0.00000 335 3.7585 0.00000 336 3.7626 0.00000 337 3.7807 0.00000 338 3.8084 0.00000 339 3.8108 0.00000 340 3.8211 0.00000 341 3.8742 0.00000 342 3.9107 0.00000 343 3.9112 0.00000 344 3.9430 0.00000 345 3.9759 0.00000 346 4.0545 0.00000 347 4.0595 0.00000 348 4.0976 0.00000 349 4.1148 0.00000 350 4.1229 0.00000 351 4.1683 0.00000 352 4.1745 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.522 -1.094 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.094 -1.336 0.000 0.003 -0.002 0.000 0.003 -0.001 0.000 0.000 -18.261 0.000 0.000 -17.961 0.000 0.000 0.001 0.003 0.000 -18.266 0.007 0.000 -17.967 0.007 -0.001 -0.002 0.000 0.007 -18.258 0.000 0.007 -17.959 0.000 0.000 -17.961 0.000 0.000 -17.660 0.000 0.000 0.001 0.003 0.000 -17.967 0.007 0.000 -17.665 0.007 -0.001 -0.001 0.000 0.007 -17.959 0.000 0.007 -17.657 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 0.000 0.000 0.002 0.000 0.000 0.002 0.000 0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.006 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.021 0.000 -0.048 0.021 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.195 0.000 -0.223 0.090 0.000 0.190 -0.076 0.000 0.000 -0.009 0.008 0.000 0.000 0.000 3.156 0.000 0.000 -1.142 0.000 0.000 0.056 -0.041 0.000 0.000 0.000 0.047 -0.223 0.000 2.590 0.368 0.000 -0.646 -0.296 0.000 0.000 -0.037 0.005 0.008 -0.021 0.090 0.000 0.368 3.163 0.000 -0.296 -1.131 0.000 0.000 -0.016 -0.026 -0.025 0.000 0.000 -1.142 0.000 0.000 1.140 0.000 0.000 -0.049 0.033 0.000 0.000 0.000 -0.048 0.190 0.000 -0.646 -0.296 0.000 0.710 0.226 0.000 0.000 0.029 -0.003 -0.007 0.021 -0.076 0.000 -0.296 -1.131 0.000 0.226 1.110 0.000 0.000 0.013 0.020 0.024 0.000 0.000 0.056 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.041 0.000 0.000 0.033 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.009 0.000 -0.037 -0.016 0.000 0.029 0.013 0.000 0.000 0.005 -0.001 -0.001 -0.004 0.008 0.000 0.005 -0.026 0.000 -0.003 0.020 0.000 0.000 -0.001 0.002 0.001 -0.001 0.000 0.000 0.008 -0.025 0.000 -0.007 0.024 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130456 Edisp (eV): -9.53133 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127399.81816126732.85920************ -0.00000 0.00000 715.18172 Hartree136409.92001136424.54206************ 0.00000 -0.00000 443.12583 E(xc) -2505.60821 -2509.43470 -2506.58826 0.00000 0.00000 2.15063 Local ************************254702.49106 0.00000 0.00000 -1108.23120 n-local -683.11834 -691.87808 -680.65217 -0.00000 -0.00000 -2.75762 augment 154.50824 170.05678 155.93145 -0.00000 0.00000 -2.65642 Kinetic 10156.43673 10374.54045 10177.85940 -0.00000 0.00000 -47.33295 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.71987 -11.19093 -8.36033 -0.00000 0.00000 0.40638 ------------------------------------------------------------------------------------- Total -5.51511 -5.64454 -3.72139 0.00000 0.00000 -0.11365 in kB -2.29269 -2.34649 -1.54702 0.00000 0.00000 -0.04725 external pressure = -2.06 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.602E+02 0.142E-12 0.134E+04 0.597E+02 0.214E-13 -.134E+04 0.585E+00 0.000E+00 -.137E+01 0.128E-02 -.770E-12 0.146E-02 -.520E+02 0.200E-11 0.874E+03 0.514E+02 0.310E-13 -.871E+03 0.559E+00 0.000E+00 -.318E+01 -.143E-03 0.162E-12 -.448E-03 0.863E+02 -.657E+02 0.665E+03 -.864E+02 0.653E+02 -.663E+03 0.100E+00 0.433E+00 -.239E+01 0.175E-02 -.816E-03 0.539E-03 0.863E+02 0.657E+02 0.665E+03 -.864E+02 -.653E+02 -.663E+03 0.100E+00 -.433E+00 -.239E+01 0.175E-02 0.816E-03 0.539E-03 -.822E+02 -.280E-11 0.775E+03 0.818E+02 0.324E-13 -.774E+03 0.331E+00 0.000E+00 -.622E+00 0.284E-03 0.161E-11 0.568E-03 -.611E+02 -.920E-12 0.134E+04 0.597E+02 -.533E-14 -.134E+04 0.131E+01 0.000E+00 -.254E+01 0.551E-03 0.299E-12 -.590E-03 -.604E+01 -.439E+02 0.135E+04 0.719E+01 0.444E+02 -.135E+04 -.105E+01 -.447E+00 -.308E+01 -.260E-02 0.573E-03 -.507E-03 -.604E+01 0.439E+02 0.135E+04 0.719E+01 -.444E+02 -.135E+04 -.105E+01 0.447E+00 -.308E+01 -.260E-02 -.573E-03 -.507E-03 -.449E+01 0.210E+02 0.230E+03 0.421E+01 -.203E+02 -.229E+03 0.292E+00 -.617E+00 -.106E+01 -.632E-04 -.737E-03 -.144E-03 -.449E+01 -.210E+02 0.230E+03 0.421E+01 0.203E+02 -.229E+03 0.292E+00 0.617E+00 -.106E+01 -.632E-04 0.737E-03 -.144E-03 -.142E+02 0.606E+01 -.130E+03 0.142E+02 -.545E+01 0.132E+03 0.964E-01 -.608E+00 -.189E+01 0.212E-03 -.444E-03 0.201E-03 -.142E+02 -.606E+01 -.130E+03 0.142E+02 0.545E+01 0.132E+03 0.964E-01 0.608E+00 -.189E+01 0.212E-03 0.444E-03 0.201E-03 0.113E+02 -.314E-12 -.151E+03 -.116E+02 -.824E-14 0.153E+03 0.305E+00 0.000E+00 -.153E+01 -.443E-03 0.184E-12 0.278E-03 0.551E+01 -.395E-12 -.135E+03 -.513E+01 -.704E-14 0.137E+03 -.393E+00 0.000E+00 -.117E+01 -.307E-03 0.308E-13 0.144E-03 -.851E+00 0.201E+02 -.151E+03 0.580E+00 -.199E+02 0.153E+03 0.268E+00 -.160E+00 -.188E+01 0.584E-03 0.234E-03 0.342E-03 -.851E+00 -.201E+02 -.151E+03 0.580E+00 0.199E+02 0.153E+03 0.268E+00 0.160E+00 -.188E+01 0.584E-03 -.234E-03 0.342E-03 0.575E+01 0.273E+02 0.784E+02 -.600E+01 -.293E+02 -.744E+02 0.270E+00 0.200E+01 -.410E+01 -.240E-02 -.660E-04 0.140E-02 0.575E+01 -.273E+02 0.784E+02 -.600E+01 0.293E+02 -.744E+02 0.270E+00 -.200E+01 -.410E+01 -.240E-02 0.660E-04 0.140E-02 -.341E+01 0.130E+02 0.109E+03 0.471E+01 -.137E+02 -.109E+03 -.129E+01 0.683E+00 -.560E+00 -.158E-02 0.400E-03 0.186E-02 -.341E+01 -.130E+02 0.109E+03 0.471E+01 0.137E+02 -.109E+03 -.129E+01 -.683E+00 -.560E+00 -.158E-02 -.400E-03 0.186E-02 0.224E+02 0.433E+02 -.859E+03 -.208E+02 -.438E+02 0.866E+03 -.160E+01 0.481E+00 -.683E+01 -.261E-02 -.136E-02 -.272E-02 0.224E+02 -.433E+02 -.859E+03 -.208E+02 0.438E+02 0.866E+03 -.160E+01 -.481E+00 -.683E+01 -.261E-02 0.136E-02 -.272E-02 -.842E+01 0.160E+02 -.845E+03 0.923E+01 -.147E+02 0.853E+03 -.829E+00 -.129E+01 -.776E+01 -.964E-03 0.297E-02 -.405E-02 -.842E+01 -.160E+02 -.845E+03 0.923E+01 0.147E+02 0.853E+03 -.829E+00 0.129E+01 -.776E+01 -.964E-03 -.297E-02 -.405E-02 0.114E+02 -.156E-11 0.866E+03 -.112E+02 -.353E-14 -.866E+03 -.158E+00 0.000E+00 0.113E+00 -.259E-02 0.431E-12 -.279E-02 -.622E+02 -.172E-11 0.287E+03 0.623E+02 0.262E-13 -.287E+03 -.116E+00 0.000E+00 -.791E+00 -.180E-03 -.161E-11 -.240E-02 -.490E+02 -.547E+02 0.622E+03 0.494E+02 0.550E+02 -.621E+03 -.335E+00 -.223E+00 -.696E+00 0.128E-02 -.528E-03 -.153E-03 -.490E+02 0.547E+02 0.622E+03 0.494E+02 -.550E+02 -.621E+03 -.335E+00 0.223E+00 -.696E+00 0.128E-02 0.528E-03 -.153E-03 0.130E+02 -.508E-12 0.100E+04 -.125E+02 0.889E-15 -.100E+04 -.620E+00 0.000E+00 0.568E+00 0.140E-02 0.173E-12 -.300E-02 0.284E+02 -.341E-11 0.110E+04 -.289E+02 0.155E-13 -.110E+04 0.566E+00 0.000E+00 0.637E+00 0.557E-03 -.115E-12 0.926E-03 0.487E+02 -.322E+02 0.110E+04 -.493E+02 0.326E+02 -.110E+04 0.534E+00 -.407E+00 0.103E+01 0.217E-02 0.127E-02 -.166E-02 0.487E+02 0.322E+02 0.110E+04 -.493E+02 -.326E+02 -.110E+04 0.534E+00 0.407E+00 0.103E+01 0.217E-02 -.127E-02 -.166E-02 -.147E+03 -.132E+03 -.143E+03 0.174E+03 0.160E+03 0.161E+03 -.265E+02 -.278E+02 -.184E+02 -.337E-02 0.271E-02 0.172E-02 -.147E+03 0.132E+03 -.143E+03 0.174E+03 -.160E+03 0.161E+03 -.265E+02 0.278E+02 -.184E+02 -.337E-02 -.271E-02 0.172E-02 -.129E+03 0.244E+03 -.301E+02 0.156E+03 -.280E+03 0.359E+02 -.273E+02 0.357E+02 -.581E+01 -.144E-02 -.288E-02 0.152E-02 -.129E+03 -.244E+03 -.301E+02 0.156E+03 0.280E+03 0.359E+02 -.273E+02 -.357E+02 -.581E+01 -.144E-02 0.288E-02 0.152E-02 0.234E+03 0.658E+02 -.131E+03 -.276E+03 -.727E+02 0.146E+03 0.425E+02 0.684E+01 -.160E+02 -.534E-02 -.181E-03 0.298E-02 0.234E+03 -.658E+02 -.131E+03 -.276E+03 0.727E+02 0.146E+03 0.425E+02 -.684E+01 -.160E+02 -.534E-02 0.181E-03 0.298E-02 -.879E+02 -.200E+03 -.837E+02 0.102E+03 0.238E+03 0.952E+02 -.139E+02 -.382E+02 -.115E+02 -.245E-02 0.390E-03 0.361E-02 -.879E+02 0.200E+03 -.837E+02 0.102E+03 -.238E+03 0.952E+02 -.139E+02 0.382E+02 -.115E+02 -.245E-02 -.390E-03 0.361E-02 -.526E+02 0.216E+03 -.555E+02 0.591E+02 -.256E+03 0.664E+02 -.650E+01 0.404E+02 -.111E+02 0.157E-02 -.308E-03 0.575E-02 -.526E+02 -.216E+03 -.555E+02 0.591E+02 0.256E+03 0.664E+02 -.650E+01 -.404E+02 -.111E+02 0.157E-02 0.308E-03 0.575E-02 0.198E+03 -.406E+02 0.110E+02 -.235E+03 0.534E+02 -.384E+01 0.371E+02 -.128E+02 -.714E+01 -.713E-02 -.382E-02 0.669E-03 0.198E+03 0.406E+02 0.110E+02 -.235E+03 -.534E+02 -.384E+01 0.371E+02 0.128E+02 -.714E+01 -.713E-02 0.382E-02 0.669E-03 0.173E+02 -.182E+02 0.611E+03 -.227E+02 0.285E+02 -.643E+03 0.540E+01 -.104E+02 0.329E+02 -.238E-02 0.512E-04 0.188E-02 0.173E+02 0.182E+02 0.611E+03 -.227E+02 -.285E+02 -.643E+03 0.540E+01 0.104E+02 0.329E+02 -.238E-02 -.512E-04 0.188E-02 -.696E+02 0.169E+02 0.654E+03 0.776E+02 -.156E+02 -.695E+03 -.795E+01 -.127E+01 0.413E+02 -.262E-02 -.239E-03 -.103E-02 -.696E+02 -.169E+02 0.654E+03 0.776E+02 0.156E+02 -.695E+03 -.795E+01 0.127E+01 0.413E+02 -.262E-02 0.239E-03 -.103E-02 0.128E+03 -.217E-11 -.170E+03 -.910E+02 0.892E-14 0.185E+03 -.367E+02 0.000E+00 -.151E+02 0.251E-02 -.126E-11 -.142E-02 -.371E+02 0.427E+02 0.631E+03 0.597E+02 -.257E+02 -.637E+03 -.226E+02 -.170E+02 0.616E+01 0.462E-02 0.304E-02 0.643E-02 -.371E+02 -.427E+02 0.631E+03 0.597E+02 0.257E+02 -.637E+03 -.226E+02 0.170E+02 0.616E+01 0.462E-02 -.304E-02 0.643E-02 -.188E+03 -.113E+03 -.224E+03 0.211E+03 0.110E+03 0.261E+03 -.227E+02 0.233E+01 -.365E+02 -.801E-03 0.599E-03 0.201E-03 -.188E+03 0.113E+03 -.224E+03 0.211E+03 -.110E+03 0.261E+03 -.227E+02 -.233E+01 -.365E+02 -.801E-03 -.599E-03 0.201E-03 -.159E+02 0.158E+03 -.307E+03 -.133E+02 -.151E+03 0.332E+03 0.292E+02 -.687E+01 -.249E+02 -.962E-02 0.120E-02 -.173E-02 -.159E+02 -.158E+03 -.307E+03 -.133E+02 0.151E+03 0.332E+03 0.292E+02 0.687E+01 -.249E+02 -.962E-02 -.120E-02 -.173E-02 0.486E+02 0.675E+02 0.539E+03 -.588E+02 -.427E+02 -.555E+03 0.102E+02 -.248E+02 0.160E+02 -.379E-02 -.524E-02 -.671E-02 0.486E+02 -.675E+02 0.539E+03 -.588E+02 0.427E+02 -.555E+03 0.102E+02 0.248E+02 0.160E+02 -.379E-02 0.524E-02 -.671E-02 0.723E+02 -.250E+03 -.645E+03 -.823E+02 0.285E+03 0.633E+03 0.100E+02 -.344E+02 0.119E+02 -.959E-03 -.254E-03 -.447E-02 0.723E+02 0.250E+03 -.645E+03 -.823E+02 -.285E+03 0.633E+03 0.100E+02 0.344E+02 0.119E+02 -.959E-03 0.254E-03 -.447E-02 0.134E+03 0.287E+03 -.751E+03 -.150E+03 -.321E+03 0.745E+03 0.161E+02 0.336E+02 0.608E+01 -.292E-02 -.152E-02 -.428E-02 0.134E+03 -.287E+03 -.751E+03 -.150E+03 0.321E+03 0.745E+03 0.161E+02 -.336E+02 0.608E+01 -.292E-02 0.152E-02 -.428E-02 -.263E+03 0.220E+02 -.655E+03 0.299E+03 -.171E+02 0.641E+03 -.361E+02 -.491E+01 0.134E+02 -.715E-02 -.247E-02 0.573E-03 -.263E+03 -.220E+02 -.655E+03 0.299E+03 0.171E+02 0.641E+03 -.361E+02 0.491E+01 0.134E+02 -.715E-02 0.247E-02 0.573E-03 0.187E+03 -.196E+03 -.719E+03 -.208E+03 0.224E+03 0.710E+03 0.210E+02 -.277E+02 0.859E+01 -.234E-02 0.210E-04 0.189E-02 0.187E+03 0.196E+03 -.719E+03 -.208E+03 -.224E+03 0.710E+03 0.210E+02 0.277E+02 0.859E+01 -.234E-02 -.210E-04 0.189E-02 0.130E+03 0.220E+03 -.657E+03 -.147E+03 -.247E+03 0.646E+03 0.168E+02 0.264E+02 0.112E+02 -.118E-02 -.803E-03 -.867E-03 0.130E+03 -.220E+03 -.657E+03 -.147E+03 0.247E+03 0.646E+03 0.168E+02 -.264E+02 0.112E+02 -.118E-02 0.803E-03 -.867E-03 -.280E+03 0.572E+02 -.751E+03 0.320E+03 -.646E+02 0.746E+03 -.401E+02 0.745E+01 0.475E+01 0.554E-03 0.500E-02 -.353E-02 -.280E+03 -.572E+02 -.751E+03 0.320E+03 0.646E+02 0.746E+03 -.401E+02 -.745E+01 0.475E+01 0.554E-03 -.500E-02 -.353E-02 0.176E+01 0.487E+02 -.125E+04 0.266E+01 -.473E+02 0.131E+04 -.443E+01 -.141E+01 -.531E+02 -.137E-02 -.410E-02 -.551E-02 0.176E+01 -.487E+02 -.125E+04 0.266E+01 0.473E+02 0.131E+04 -.443E+01 0.141E+01 -.531E+02 -.137E-02 0.410E-02 -.551E-02 0.350E+02 0.204E+02 -.125E+04 -.427E+02 -.212E+02 0.130E+04 0.770E+01 0.857E+00 -.536E+02 -.314E-03 0.688E-02 -.102E-01 0.350E+02 -.204E+02 -.125E+04 -.427E+02 0.212E+02 0.130E+04 0.770E+01 -.857E+00 -.536E+02 -.314E-03 -.688E-02 -.102E-01 -.126E+03 -.160E-11 -.584E+03 0.950E+02 -.214E-13 0.566E+03 0.315E+02 0.000E+00 0.179E+02 -.403E-02 0.305E-12 0.122E-01 0.138E+03 -.221E-11 -.260E+03 -.103E+03 0.604E-13 0.268E+03 -.356E+02 0.000E+00 -.829E+01 0.248E-02 0.168E-11 0.135E-02 -.148E+03 -.275E-11 -.569E+03 0.118E+03 0.108E-13 0.558E+03 0.303E+02 0.000E+00 0.111E+02 -.490E-02 0.264E-12 -.659E-02 -.128E+01 -.645E+02 0.901E+03 -.688E+01 0.969E+02 -.907E+03 0.818E+01 -.323E+02 0.574E+01 0.851E-03 0.206E-02 0.184E-02 -.128E+01 0.645E+02 0.901E+03 -.688E+01 -.969E+02 -.907E+03 0.818E+01 0.323E+02 0.574E+01 0.851E-03 -.206E-02 0.184E-02 0.122E+03 -.130E+03 -.567E+03 -.121E+03 0.129E+03 0.528E+03 -.113E+01 0.112E+01 0.383E+02 0.433E-02 0.389E-02 0.696E-02 0.122E+03 0.130E+03 -.567E+03 -.121E+03 -.129E+03 0.528E+03 -.113E+01 -.112E+01 0.383E+02 0.433E-02 -.389E-02 0.696E-02 0.100E+03 0.165E+03 -.547E+03 -.108E+03 -.166E+03 0.511E+03 0.808E+01 0.108E+01 0.353E+02 -.237E-02 -.149E-03 -.661E-03 0.100E+03 -.165E+03 -.547E+03 -.108E+03 0.166E+03 0.511E+03 0.808E+01 -.108E+01 0.353E+02 -.237E-02 0.149E-03 -.661E-03 0.154E+02 0.615E+01 0.861E+03 0.547E+01 0.361E+01 -.837E+03 -.209E+02 -.976E+01 -.240E+02 0.792E-02 0.176E-02 0.157E-03 0.154E+02 -.615E+01 0.861E+03 0.547E+01 -.361E+01 -.837E+03 -.209E+02 0.976E+01 -.240E+02 0.792E-02 -.176E-02 0.157E-03 0.614E+02 -.156E-11 0.273E+03 -.385E+02 -.306E-13 -.241E+03 -.229E+02 0.000E+00 -.321E+02 0.697E-02 0.245E-11 -.206E-02 -.136E+03 -.101E-11 -.950E+03 0.141E+03 -.950E-14 0.911E+03 -.547E+01 0.000E+00 0.394E+02 0.263E-01 0.448E-12 -.772E-02 0.421E+02 -.259E-12 0.869E+02 -.441E+02 0.383E-14 -.952E+02 0.193E+01 0.000E+00 0.828E+01 0.265E-03 -.150E-12 0.440E-04 0.891E+02 -.363E-13 -.937E+02 -.962E+02 -.199E-14 0.984E+02 0.704E+01 0.000E+00 -.473E+01 0.173E-03 -.147E-12 -.120E-03 0.539E+02 0.925E+01 0.149E+03 -.598E+02 -.939E+01 -.152E+03 0.582E+01 0.120E+00 0.369E+01 0.189E-03 0.324E-04 0.823E-04 0.539E+02 -.925E+01 0.149E+03 -.598E+02 0.939E+01 -.152E+03 0.582E+01 -.120E+00 0.369E+01 0.189E-03 -.324E-04 0.823E-04 -.897E+00 0.526E+02 0.311E+02 0.703E+00 -.578E+02 -.259E+02 0.175E+00 0.520E+01 -.519E+01 0.272E-03 0.245E-03 0.560E-04 -.897E+00 -.526E+02 0.311E+02 0.703E+00 0.578E+02 -.259E+02 0.175E+00 -.520E+01 -.519E+01 0.272E-03 -.245E-03 0.560E-04 -.417E+02 -.662E+01 0.732E+02 0.444E+02 0.495E+01 -.808E+02 -.269E+01 0.171E+01 0.758E+01 0.422E-04 -.679E-04 0.652E-04 -.417E+02 0.662E+01 0.732E+02 0.444E+02 -.495E+01 -.808E+02 -.269E+01 -.171E+01 0.758E+01 0.422E-04 0.679E-04 0.652E-04 0.203E+02 -.446E+02 -.191E+02 -.274E+02 0.480E+02 0.186E+02 0.706E+01 -.339E+01 0.487E+00 -.215E-04 0.903E-04 0.166E-03 0.203E+02 0.446E+02 -.191E+02 -.274E+02 -.480E+02 0.186E+02 0.706E+01 0.339E+01 0.487E+00 -.215E-04 -.903E-04 0.166E-03 -.623E+02 0.262E+02 -.694E+02 0.701E+02 -.251E+02 0.714E+02 -.771E+01 -.113E+01 -.201E+01 -.734E-04 0.287E-03 0.889E-04 -.623E+02 -.262E+02 -.694E+02 0.701E+02 0.251E+02 0.714E+02 -.771E+01 0.113E+01 -.201E+01 -.734E-04 -.287E-03 0.889E-04 -.588E+01 0.507E+02 0.535E+02 0.539E+01 -.544E+02 -.609E+02 0.520E+00 0.372E+01 0.737E+01 -.558E-03 0.284E-03 0.266E-03 -.588E+01 -.507E+02 0.535E+02 0.539E+01 0.544E+02 -.609E+02 0.520E+00 -.372E+01 0.737E+01 -.558E-03 -.284E-03 0.266E-03 0.842E+01 0.886E+02 0.974E+02 -.847E+01 -.965E+02 -.987E+02 0.666E-01 0.787E+01 0.132E+01 -.384E-03 0.220E-03 -.307E-03 0.842E+01 -.886E+02 0.974E+02 -.847E+01 0.965E+02 -.987E+02 0.666E-01 -.787E+01 0.132E+01 -.384E-03 -.220E-03 -.307E-03 -.151E+02 0.258E+01 0.139E+02 0.186E+02 -.137E+01 -.789E+01 -.347E+01 -.124E+01 -.597E+01 0.859E-04 -.421E-03 0.229E-03 -.151E+02 -.258E+01 0.139E+02 0.186E+02 0.137E+01 -.789E+01 -.347E+01 0.124E+01 -.597E+01 0.859E-04 0.421E-03 0.229E-03 -.363E+02 0.478E-12 -.217E+03 0.373E+02 0.777E-15 0.226E+03 -.911E+00 0.000E+00 -.848E+01 -.404E-03 0.107E-12 -.897E-04 -.930E+02 0.262E-12 -.527E+02 0.101E+03 -.186E-14 0.491E+02 -.772E+01 0.000E+00 0.365E+01 0.291E-03 0.116E-13 0.604E-03 0.440E+02 -.430E-12 0.525E+02 -.468E+02 -.166E-15 -.601E+02 0.279E+01 0.000E+00 0.760E+01 0.374E-03 0.269E-12 0.376E-03 -.392E+02 -.527E-13 -.179E+03 0.400E+02 -.396E-14 0.186E+03 -.782E+00 0.000E+00 -.693E+01 0.239E-03 0.107E-12 0.544E-04 0.932E+02 0.124E-12 -.116E+03 -.998E+02 -.266E-14 0.121E+03 0.664E+01 0.000E+00 -.526E+01 0.276E-03 0.375E-12 0.215E-03 -.106E+03 -.443E-13 -.560E+02 0.114E+03 -.179E-15 0.525E+02 -.774E+01 0.000E+00 0.351E+01 -.186E-03 0.743E-13 -.291E-03 -.506E+02 0.220E+02 0.967E+02 0.556E+02 -.243E+02 -.929E+02 -.508E+01 0.234E+01 -.380E+01 -.930E-04 0.321E-03 -.121E-03 -.506E+02 -.220E+02 0.967E+02 0.556E+02 0.243E+02 -.929E+02 -.508E+01 -.234E+01 -.380E+01 -.930E-04 -.321E-03 -.121E-03 0.201E+02 0.491E+02 0.193E+03 -.221E+02 -.552E+02 -.197E+03 0.210E+01 0.611E+01 0.398E+01 0.117E-04 0.103E-03 0.476E-04 0.201E+02 -.491E+02 0.193E+03 -.221E+02 0.552E+02 -.197E+03 0.210E+01 -.611E+01 0.398E+01 0.117E-04 -.103E-03 0.476E-04 0.627E+02 -.194E+02 -.164E+03 -.694E+02 0.175E+02 0.168E+03 0.671E+01 0.189E+01 -.428E+01 0.143E-03 0.106E-03 0.306E-03 0.627E+02 0.194E+02 -.164E+03 -.694E+02 -.175E+02 0.168E+03 0.671E+01 -.189E+01 -.428E+01 0.143E-03 -.106E-03 0.306E-03 -.922E+01 -.469E+02 -.163E+03 0.149E+02 0.504E+02 0.167E+03 -.571E+01 -.346E+01 -.395E+01 0.317E-03 0.343E-04 0.120E-03 -.922E+01 0.469E+02 -.163E+03 0.149E+02 -.504E+02 0.167E+03 -.571E+01 0.346E+01 -.395E+01 0.317E-03 -.343E-04 0.120E-03 0.431E+02 0.151E+02 -.192E+03 -.475E+02 -.124E+02 0.198E+03 0.441E+01 -.267E+01 -.637E+01 -.335E-03 0.783E-04 -.351E-03 0.431E+02 -.151E+02 -.192E+03 -.475E+02 0.124E+02 0.198E+03 0.441E+01 0.267E+01 -.637E+01 -.335E-03 -.783E-04 -.351E-03 -.116E+02 0.500E+02 -.132E+03 0.172E+02 -.532E+02 0.134E+03 -.559E+01 0.318E+01 -.207E+01 0.485E-04 -.590E-04 -.204E-03 -.116E+02 -.500E+02 -.132E+03 0.172E+02 0.532E+02 0.134E+03 -.559E+01 -.318E+01 -.207E+01 0.485E-04 0.590E-04 -.204E-03 0.178E+02 0.696E+02 0.167E+03 -.191E+02 -.771E+02 -.169E+03 0.127E+01 0.756E+01 0.168E+01 0.412E-03 0.183E-03 -.141E-03 0.178E+02 -.696E+02 0.167E+03 -.191E+02 0.771E+02 -.169E+03 0.127E+01 -.756E+01 0.168E+01 0.412E-03 -.183E-03 -.141E-03 0.456E+02 -.368E+02 0.198E+03 -.501E+02 0.416E+02 -.202E+03 0.438E+01 -.488E+01 0.437E+01 0.506E-03 0.225E-03 -.112E-03 0.456E+02 0.368E+02 0.198E+03 -.501E+02 -.416E+02 -.202E+03 0.438E+01 0.488E+01 0.437E+01 0.506E-03 -.225E-03 -.112E-03 -.170E+02 0.496E-13 0.146E+03 0.198E+02 0.322E-14 -.153E+03 -.277E+01 0.000E+00 0.678E+01 0.213E-03 0.169E-12 0.317E-03 0.659E+02 0.212E-12 -.204E+03 -.735E+02 -.333E-14 0.208E+03 0.764E+01 0.000E+00 -.369E+01 0.636E-03 0.508E-13 0.317E-03 0.848E+02 0.354E-13 0.518E+02 -.931E+02 0.178E-14 -.524E+02 0.822E+01 0.000E+00 0.561E+00 -.622E-04 0.268E-12 -.162E-03 -.793E+02 -.478E-12 -.212E+03 0.855E+02 -.307E-14 0.218E+03 -.618E+01 0.000E+00 -.584E+01 0.161E-02 0.509E-13 -.117E-02 ----------------------------------------------------------------------------------------------- 0.664E+02 0.542E-10 0.127E+03 -.101E-11 0.105E-12 0.327E-11 -.664E+02 0.000E+00 -.127E+03 -.495E-01 -.157E-10 -.250E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.95552 8.02780 1.52645 0.006233 0.000000 -0.002157 4.46342 8.02780 4.07063 0.001015 0.000000 -0.002839 5.58369 13.20629 4.57438 0.001656 -0.001810 0.005949 5.58369 2.84931 4.57438 0.001656 0.001810 0.005949 0.01881 0.00000 4.20076 -0.002471 0.000000 0.000633 3.40565 0.00000 1.34807 -0.000122 0.000000 -0.000182 2.87329 4.94973 2.17959 -0.000195 0.002052 -0.001665 2.87329 11.10587 2.17959 -0.000195 -0.002052 -0.001665 8.87480 12.17319 3.26005 0.002684 0.014828 0.011292 8.87480 3.88241 3.26005 0.002684 -0.014828 0.011292 1.40188 12.19885 7.98354 0.007514 -0.001608 -0.000207 1.40188 3.85675 7.98354 0.007514 0.001608 -0.000207 8.39319 0.00000 8.22850 -0.004491 0.000000 -0.008880 3.45803 8.02780 7.96505 -0.004989 0.000000 -0.003580 6.17500 11.78569 8.21113 0.009380 0.000290 -0.004180 6.17500 4.26991 8.21113 0.009380 -0.000290 -0.004180 8.53630 13.34971 6.15900 0.003935 0.008893 -0.008303 8.53630 2.70589 6.15900 0.003935 -0.008893 -0.008303 3.79034 10.75114 5.93762 -0.007525 0.000605 -0.006205 3.79034 5.30446 5.93762 -0.007525 -0.000605 -0.006205 8.52276 13.28586 9.90518 -0.004356 -0.003639 -0.008607 8.52276 2.76974 9.90518 -0.004356 0.003639 -0.008607 3.57322 10.75802 9.81373 0.005368 -0.013519 0.006601 3.57322 5.29758 9.81373 0.005368 0.013519 0.006601 1.38199 8.02780 2.77346 -0.000115 0.000000 -0.000742 7.56412 8.02780 4.89678 -0.001289 0.000000 -0.002969 2.75939 14.11715 3.69288 -0.001256 0.001968 0.000664 2.75939 1.93845 3.69288 -0.001256 -0.001968 0.000664 6.44581 0.00000 2.01176 -0.006033 0.000000 0.005306 0.40137 0.00000 1.01709 0.002401 0.000000 0.005890 5.69117 5.71543 1.17167 -0.000720 -0.003026 0.004198 5.69117 10.34017 1.17167 -0.000720 0.003026 0.004198 4.77269 11.63618 6.59969 -0.000082 0.007165 -0.004441 4.77269 4.41942 6.59969 -0.000082 -0.007165 -0.004441 9.50696 12.28275 6.44716 -0.023421 0.016346 -0.004712 9.50696 3.77285 6.44716 -0.023421 -0.016346 -0.004712 7.19745 13.04368 6.66490 0.008325 -0.009485 0.010450 7.19745 3.01192 6.66490 0.008325 0.009485 0.010450 9.03135 14.68095 6.60972 0.001405 -0.006434 0.010706 9.03135 1.37465 6.60972 0.001405 0.006434 0.010706 3.94014 9.35057 6.38805 0.001758 0.001830 -0.009724 3.94014 6.70503 6.38805 0.001758 -0.001830 -0.009724 2.39110 11.24547 6.19261 0.000510 0.009100 0.004776 2.39110 4.81013 6.19261 0.000510 -0.009100 0.004776 8.42178 13.47529 4.63170 0.012849 -0.018487 -0.014723 8.42178 2.58031 4.63170 0.012849 0.018487 -0.014723 4.03894 10.78610 4.45845 0.005625 -0.004964 0.008894 4.03894 5.26950 4.45845 0.005625 0.004964 0.008894 1.46884 8.02780 7.13299 0.002764 0.000000 0.003344 7.81881 10.47869 3.17885 -0.018768 -0.011949 -0.003421 7.81881 5.57691 3.17885 -0.018768 0.011949 -0.003421 2.09199 14.03601 7.11120 0.001015 -0.001371 -0.001112 2.09199 2.01959 7.11120 0.001015 0.001371 -0.001112 7.34181 10.12285 7.51606 -0.003679 0.001894 -0.000247 7.34181 5.93275 7.51606 -0.003679 -0.001894 -0.000247 0.80839 10.99715 4.01072 0.008210 0.002337 0.013435 0.80839 5.05845 4.01072 0.008210 -0.002337 0.013435 2.98574 11.99284 9.15965 -0.008638 0.009058 -0.002673 2.98574 4.06276 9.15965 -0.008638 -0.009058 -0.002673 7.75025 12.06988 9.43912 -0.005476 -0.007483 0.011725 7.75025 3.98572 9.43912 -0.005476 0.007483 0.011725 0.24524 13.24495 9.21288 0.014421 0.008119 0.008569 0.24524 2.81065 9.21288 0.014421 -0.008119 0.008569 7.77326 14.50716 9.37546 -0.000277 0.006750 0.007202 7.77326 1.54844 9.37546 -0.000277 -0.006750 0.007202 2.85785 9.56781 9.14252 0.000495 0.004523 0.004889 2.85785 6.48779 9.14252 0.000495 -0.004523 0.004889 5.01039 10.70262 9.42592 -0.000319 -0.006315 0.000202 5.01039 5.35298 9.42592 -0.000319 0.006315 0.000202 8.64117 13.33479 11.33972 -0.002242 0.000889 -0.011836 8.64117 2.72081 11.33972 -0.002242 -0.000889 -0.011836 3.36557 10.73481 11.23491 -0.004703 -0.000109 -0.004577 3.36557 5.32079 11.23491 -0.004703 0.000109 -0.004577 5.36097 8.02780 8.66400 -0.000660 0.000000 -0.009104 6.51079 0.00000 7.33185 0.001690 0.000000 0.003473 0.74217 0.00000 8.82364 0.003822 0.000000 0.009361 0.58155 2.95741 2.00405 0.001295 0.002001 0.000225 0.58155 13.09819 2.00405 0.001295 -0.002001 0.000225 5.28412 13.61334 8.70990 0.001188 0.002071 -0.007661 5.28412 2.44226 8.70990 0.001188 -0.002071 -0.007661 0.43318 10.39736 8.63934 0.001373 -0.002900 -0.001225 0.43318 5.65824 8.63934 0.001373 0.002900 -0.001225 7.27733 3.11947 2.07781 -0.007513 -0.000331 -0.001226 7.27733 12.93613 2.07781 -0.007513 0.000331 -0.001226 5.32557 0.00000 4.82754 -0.006475 0.000000 0.000222 0.87796 0.00000 11.40521 -0.000846 0.000000 0.010211 1.22563 8.02780 6.19513 -0.004626 0.000000 0.000787 0.64701 8.02780 7.65182 -0.002242 0.000000 -0.001286 6.96351 10.44418 2.64190 0.012327 -0.002301 -0.000919 6.96351 5.61142 2.64190 0.012327 0.002301 -0.000919 7.77873 9.76285 3.87498 0.005376 0.002807 -0.003427 7.77873 6.29275 3.87498 0.005376 -0.002807 -0.003427 2.38728 13.84183 6.19952 0.002650 -0.001353 0.000812 2.38728 2.21377 6.19952 0.002650 0.001353 0.000812 1.20227 14.45852 7.01427 -0.003432 0.001617 0.002248 1.20227 1.59708 7.01427 -0.003432 -0.001617 0.002248 8.29444 10.25007 7.73606 0.006131 -0.003407 0.002531 8.29444 5.80553 7.73606 0.006131 0.003407 0.002531 7.30318 9.68990 6.64304 0.002401 0.000897 -0.002524 7.30318 6.36570 6.64304 0.002401 -0.000897 -0.002524 0.80619 10.02393 3.85755 0.000975 0.004478 0.001947 0.80619 6.03167 3.85755 0.000975 -0.004478 0.001947 1.32022 11.15368 4.87208 -0.005687 -0.002856 -0.015693 1.32022 4.90192 4.87208 -0.005687 0.002856 -0.015693 5.48583 8.02780 9.62714 0.005122 0.000000 -0.002680 6.24310 8.02780 8.26342 0.004593 0.000000 -0.005231 6.15788 0.00000 6.41707 -0.000119 0.000000 0.004202 0.87144 0.00000 9.82556 -0.002536 0.000000 -0.023706 5.73781 0.00000 7.92037 0.002070 0.000000 0.000112 1.62601 0.00000 8.42814 -0.003691 0.000000 0.006224 1.34055 2.59924 2.57335 -0.004894 -0.002351 -0.003956 1.34055 13.45636 2.57335 -0.004894 0.002351 -0.003956 0.30906 2.14602 1.49199 0.000871 0.000285 0.001213 0.30906 13.90958 1.49199 0.000871 -0.000285 0.001213 4.49652 13.39613 9.25375 -0.009089 -0.004467 0.002757 4.49652 2.65947 9.25375 -0.009089 0.004467 0.002757 5.99691 14.05145 9.24421 0.004840 0.004848 0.004944 5.99691 2.00415 9.24421 0.004840 -0.004848 0.004944 9.52507 10.70986 9.41786 -0.000042 0.002877 0.005955 9.52507 5.34574 9.41786 -0.000042 -0.002877 0.005955 1.27401 9.92845 8.97052 0.003904 0.000518 -0.001250 1.27401 6.12715 8.97052 0.003904 -0.000518 -0.001250 7.10140 2.17237 1.85035 0.002022 0.003079 0.001650 7.10140 13.88323 1.85035 0.002022 -0.003079 0.001650 6.71873 3.71405 1.52036 0.001203 -0.002183 0.002702 6.71873 12.34155 1.52036 0.001203 0.002183 0.002702 5.67926 0.00000 3.89277 -0.001255 0.000000 -0.003731 0.01526 0.00000 11.85278 -0.006876 0.000000 -0.004502 4.35189 0.00000 4.73950 -0.001173 0.000000 0.001066 1.56573 0.00000 12.08686 -0.018483 0.000000 -0.003280 ----------------------------------------------------------------------------------- total drift: -0.035227 0.000000 0.000148 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4846313483 eV energy without entropy= -680.4846313483 energy(sigma->0) = -680.48463135 d Force = 0.2041714E-03[ 0.153E-03, 0.255E-03] d Energy = 0.2071601E-03-0.299E-05 d Force =-0.4347432E+00[-0.435E+00,-0.435E+00] d Ewald =-0.4347432E+00 0.289E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000207 1 .order -0.000204 -0.000255 -0.000153 (g-gl).g = 0.941E-03 g.g = 0.146E-02 gl.gl = 0.193E-02 g(Force) = 0.146E-02 g(Stress)= 0.000E+00 ortho =-0.507E-04 gamma = 0.48650 trial = 0.17807 opt step = 0.44372 (harmonic = 0.44372) maximal distance =0.00180730 next E = -680.484742 (d E = -0.00032) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.2546387E-03 (-0.6543226E-02) number of electron 559.9999992 magnetization augmentation part 34.9632040 magnetization free energy = -0.670953051281E+03 energy without entropy= -0.670953051281E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1189655E-03 (-0.1406416E-03) number of electron 559.9999992 magnetization augmentation part 34.9633419 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1112 1.1112 free energy = -0.670953170246E+03 energy without entropy= -0.670953170246E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1048434E-04 (-0.4064622E-05) number of electron 559.9999992 magnetization augmentation part 34.9633022 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5123 1.0472 1.9774 free energy = -0.670953159762E+03 energy without entropy= -0.670953159762E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) : 0.1717810E-05 (-0.1865123E-05) number of electron 559.9999992 magnetization augmentation part 34.9633022 magnetization free energy = -0.670953158044E+03 energy without entropy= -0.670953158044E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0960 2 -39.8048 3 -39.5825 4 -39.5825 5 -39.9211 6 -40.5850 7 -40.4868 8 -40.4868 9 -44.2056 10 -44.2056 11 -42.4144 12 -42.4144 13 -42.3430 14 -42.3734 15 -42.3164 16 -42.3164 17 -99.0762 18 -99.0762 19 -98.7274 20 -98.7274 21 -97.1088 22 -97.1088 23 -97.2349 24 -97.2349 25 -98.1474 26 -98.3599 27 -98.1874 28 -98.1874 29 -98.1012 30 -97.5038 31 -98.1229 32 -98.1229 33 -78.2731 34 -78.2731 35 -78.5324 36 -78.5324 37 -78.5202 38 -78.5202 39 -78.6869 40 -78.6869 41 -78.2757 42 -78.2757 43 -78.4093 44 -78.4093 45 -78.9681 46 -78.9681 47 -78.2506 48 -78.2506 49 -79.3931 50 -80.2983 51 -80.2983 52 -78.9258 53 -78.9258 54 -78.9970 55 -78.9970 56 -79.9833 57 -79.9833 58 -77.0491 59 -77.0491 60 -76.8833 61 -76.8833 62 -76.8344 63 -76.8344 64 -76.9925 65 -76.9925 66 -77.2248 67 -77.2248 68 -76.9500 69 -76.9500 70 -76.1901 71 -76.1901 72 -76.2961 73 -76.2961 74 -78.5379 75 -78.6461 76 -77.9749 77 -80.2099 78 -80.2099 79 -78.1352 80 -78.1352 81 -78.5537 82 -78.5537 83 -80.3669 84 -80.3669 85 -79.5852 86 -77.9168 87 -43.4463 88 -43.2260 89 -43.3134 90 -43.3134 91 -43.5235 92 -43.5235 93 -42.7858 94 -42.7858 95 -42.4310 96 -42.4310 97 -42.3783 98 -42.3783 99 -42.8876 100 -42.8876 101 -43.6308 102 -43.6308 103 -42.6403 104 -42.6403 105 -42.3546 106 -42.4924 107 -42.3586 108 -40.8374 109 -42.5897 110 -42.2742 111 -43.2210 112 -43.2210 113 -43.3991 114 -43.3991 115 -41.7046 116 -41.7046 117 -41.4532 118 -41.4532 119 -42.1800 120 -42.1800 121 -41.3609 122 -41.3609 123 -43.6925 124 -43.6925 125 -43.7871 126 -43.7871 127 -42.9175 128 -41.7118 129 -43.4599 130 -42.0002 E-fermi : -2.6563 XC(G=0): -3.8728 alpha+bet : -3.0568 Fermi energy: -2.6563001872 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7963 2.00000 2 -33.2999 2.00000 3 -33.2091 2.00000 4 -33.2091 2.00000 5 -32.6368 2.00000 6 -32.5315 2.00000 7 -32.3251 2.00000 8 -32.3246 2.00000 9 -27.5064 2.00000 10 -27.4993 2.00000 11 -27.0997 2.00000 12 -27.0913 2.00000 13 -25.5919 2.00000 14 -25.5856 2.00000 15 -25.4545 2.00000 16 -25.4489 2.00000 17 -24.9998 2.00000 18 -24.9979 2.00000 19 -24.7895 2.00000 20 -24.7865 2.00000 21 -24.7554 2.00000 22 -24.7536 2.00000 23 -24.4996 2.00000 24 -24.4980 2.00000 25 -24.2603 2.00000 26 -24.1093 2.00000 27 -23.7478 2.00000 28 -23.7180 2.00000 29 -23.6772 2.00000 30 -23.6616 2.00000 31 -23.4024 2.00000 32 -23.3513 2.00000 33 -23.3409 2.00000 34 -23.3077 2.00000 35 -23.3067 2.00000 36 -23.2626 2.00000 37 -23.1914 2.00000 38 -23.1754 2.00000 39 -23.1114 2.00000 40 -23.1040 2.00000 41 -23.0214 2.00000 42 -22.9608 2.00000 43 -22.9019 2.00000 44 -22.8847 2.00000 45 -22.8371 2.00000 46 -22.7604 2.00000 47 -22.7568 2.00000 48 -22.7401 2.00000 49 -22.7348 2.00000 50 -22.3871 2.00000 51 -21.5213 2.00000 52 -21.5101 2.00000 53 -21.4306 2.00000 54 -21.4247 2.00000 55 -21.3814 2.00000 56 -21.3615 2.00000 57 -21.3316 2.00000 58 -21.3163 2.00000 59 -21.2715 2.00000 60 -21.2614 2.00000 61 -21.2422 2.00000 62 -21.2279 2.00000 63 -17.9875 2.00000 64 -17.8891 2.00000 65 -17.8208 2.00000 66 -17.7741 2.00000 67 -17.7595 2.00000 68 -17.6710 2.00000 69 -17.6403 2.00000 70 -17.3149 2.00000 71 -17.2356 2.00000 72 -17.1718 2.00000 73 -17.1426 2.00000 74 -16.8265 2.00000 75 -16.7797 2.00000 76 -16.7526 2.00000 77 -16.7269 2.00000 78 -16.7113 2.00000 79 -16.7031 2.00000 80 -16.6390 2.00000 81 -16.6376 2.00000 82 -16.5396 2.00000 83 -16.1632 2.00000 84 -16.1522 2.00000 85 -16.0654 2.00000 86 -16.0641 2.00000 87 -16.0320 2.00000 88 -16.0136 2.00000 89 -15.8870 2.00000 90 -15.8696 2.00000 91 -15.8481 2.00000 92 -15.8393 2.00000 93 -15.8287 2.00000 94 -15.8237 2.00000 95 -13.4735 2.00000 96 -13.3173 2.00000 97 -13.1996 2.00000 98 -13.1187 2.00000 99 -12.9947 2.00000 100 -12.8156 2.00000 101 -12.6478 2.00000 102 -12.5528 2.00000 103 -12.4087 2.00000 104 -12.3589 2.00000 105 -12.2341 2.00000 106 -12.2187 2.00000 107 -12.1918 2.00000 108 -12.0486 2.00000 109 -11.8405 2.00000 110 -11.8399 2.00000 111 -11.7428 2.00000 112 -11.6758 2.00000 113 -11.6683 2.00000 114 -11.6007 2.00000 115 -11.5400 2.00000 116 -11.3426 2.00000 117 -11.3187 2.00000 118 -11.1650 2.00000 119 -11.0892 2.00000 120 -11.0218 2.00000 121 -10.9653 2.00000 122 -10.9568 2.00000 123 -10.8924 2.00000 124 -10.8527 2.00000 125 -10.7601 2.00000 126 -10.7520 2.00000 127 -10.7046 2.00000 128 -10.6600 2.00000 129 -10.5863 2.00000 130 -10.5828 2.00000 131 -10.4945 2.00000 132 -10.4030 2.00000 133 -10.3985 2.00000 134 -10.2019 2.00000 135 -10.1590 2.00000 136 -10.0955 2.00000 137 -10.0797 2.00000 138 -10.0433 2.00000 139 -9.9523 2.00000 140 -9.9203 2.00000 141 -9.6927 2.00000 142 -9.6559 2.00000 143 -9.5535 2.00000 144 -9.4189 2.00000 145 -9.3749 2.00000 146 -9.3749 2.00000 147 -9.3454 2.00000 148 -9.2803 2.00000 149 -9.2556 2.00000 150 -8.9930 2.00000 151 -8.9756 2.00000 152 -8.9147 2.00000 153 -8.8994 2.00000 154 -8.7009 2.00000 155 -8.4003 2.00000 156 -8.3620 2.00000 157 -8.3484 2.00000 158 -8.3214 2.00000 159 -8.2188 2.00000 160 -8.1696 2.00000 161 -8.0585 2.00000 162 -8.0110 2.00000 163 -7.9648 2.00000 164 -7.9060 2.00000 165 -7.8989 2.00000 166 -7.8367 2.00000 167 -7.8023 2.00000 168 -7.7684 2.00000 169 -7.7413 2.00000 170 -7.6722 2.00000 171 -7.6676 2.00000 172 -7.5824 2.00000 173 -7.5064 2.00000 174 -7.4517 2.00000 175 -7.4436 2.00000 176 -7.3294 2.00000 177 -7.3250 2.00000 178 -7.2860 2.00000 179 -7.2830 2.00000 180 -7.2414 2.00000 181 -7.2267 2.00000 182 -7.1962 2.00000 183 -7.1765 2.00000 184 -7.1063 2.00000 185 -7.0640 2.00000 186 -7.0628 2.00000 187 -7.0023 2.00000 188 -6.9800 2.00000 189 -6.9290 2.00000 190 -6.9046 2.00000 191 -6.8950 2.00000 192 -6.8340 2.00000 193 -6.7592 2.00000 194 -6.7014 2.00000 195 -6.7002 2.00000 196 -6.6414 2.00000 197 -6.6071 2.00000 198 -6.5325 2.00000 199 -6.4600 2.00000 200 -6.4462 2.00000 201 -6.4080 2.00000 202 -6.3340 2.00000 203 -6.2429 2.00000 204 -6.2186 2.00000 205 -6.1944 2.00000 206 -6.1233 2.00000 207 -6.1133 2.00000 208 -6.0866 2.00000 209 -6.0784 2.00000 210 -6.0620 2.00000 211 -6.0486 2.00000 212 -6.0206 2.00000 213 -6.0084 2.00000 214 -6.0071 2.00000 215 -6.0017 2.00000 216 -5.9706 2.00000 217 -5.9444 2.00000 218 -5.9355 2.00000 219 -5.8999 2.00000 220 -5.8851 2.00000 221 -5.8797 2.00000 222 -5.8741 2.00000 223 -5.8148 2.00000 224 -5.8060 2.00000 225 -5.7794 2.00000 226 -5.7730 2.00000 227 -5.7533 2.00000 228 -5.7316 2.00000 229 -5.6972 2.00000 230 -5.6781 2.00000 231 -5.6573 2.00000 232 -5.6417 2.00000 233 -5.6281 2.00000 234 -5.5428 2.00000 235 -5.5266 2.00000 236 -5.4643 2.00000 237 -5.4197 2.00000 238 -5.3171 2.00000 239 -5.2916 2.00000 240 -5.2586 2.00000 241 -5.2180 2.00000 242 -5.1916 2.00000 243 -5.1581 2.00000 244 -5.1549 2.00000 245 -5.1342 2.00000 246 -5.1059 2.00000 247 -5.0939 2.00000 248 -5.0852 2.00000 249 -5.0659 2.00000 250 -5.0430 2.00000 251 -5.0194 2.00000 252 -5.0151 2.00000 253 -5.0062 2.00000 254 -4.9914 2.00000 255 -4.9648 2.00000 256 -4.9322 2.00000 257 -4.8753 2.00000 258 -4.8278 2.00000 259 -4.8097 2.00000 260 -4.7859 2.00000 261 -4.7845 2.00000 262 -4.7425 2.00000 263 -4.7286 2.00000 264 -4.7036 2.00000 265 -4.6816 2.00000 266 -4.5773 2.00000 267 -4.4588 2.00000 268 -4.3174 2.00000 269 -3.9214 2.00000 270 -3.7493 2.00000 271 -3.6075 2.00000 272 -3.4687 2.00000 273 -3.1601 2.00000 274 -3.1052 2.00000 275 -3.1019 2.00000 276 -3.0751 2.00000 277 -3.0298 2.00000 278 -2.9478 2.00000 279 -2.9245 2.00000 280 -2.9037 2.00000 281 -0.5588 0.00000 282 0.2225 0.00000 283 0.2599 0.00000 284 0.6985 0.00000 285 1.1258 0.00000 286 1.1848 0.00000 287 1.2008 0.00000 288 1.3684 0.00000 289 1.4637 0.00000 290 1.5501 0.00000 291 1.7369 0.00000 292 1.7669 0.00000 293 1.8161 0.00000 294 1.8574 0.00000 295 1.9850 0.00000 296 2.0527 0.00000 297 2.0945 0.00000 298 2.1849 0.00000 299 2.2387 0.00000 300 2.2649 0.00000 301 2.3611 0.00000 302 2.3865 0.00000 303 2.4380 0.00000 304 2.4795 0.00000 305 2.5837 0.00000 306 2.6386 0.00000 307 2.6991 0.00000 308 2.7818 0.00000 309 2.7952 0.00000 310 2.8025 0.00000 311 2.8586 0.00000 312 2.8768 0.00000 313 2.9098 0.00000 314 2.9668 0.00000 315 3.0563 0.00000 316 3.0592 0.00000 317 3.1421 0.00000 318 3.1732 0.00000 319 3.1897 0.00000 320 3.1978 0.00000 321 3.2923 0.00000 322 3.2956 0.00000 323 3.3409 0.00000 324 3.3803 0.00000 325 3.4222 0.00000 326 3.4284 0.00000 327 3.5059 0.00000 328 3.5118 0.00000 329 3.5499 0.00000 330 3.5536 0.00000 331 3.6120 0.00000 332 3.6747 0.00000 333 3.6760 0.00000 334 3.7292 0.00000 335 3.7315 0.00000 336 3.7628 0.00000 337 3.7904 0.00000 338 3.8383 0.00000 339 3.8863 0.00000 340 3.8918 0.00000 341 3.9447 0.00000 342 3.9452 0.00000 343 3.9841 0.00000 344 4.0182 0.00000 345 4.0296 0.00000 346 4.0462 0.00000 347 4.0574 0.00000 348 4.0905 0.00000 349 4.1270 0.00000 350 4.1466 0.00000 351 4.1758 0.00000 352 4.1832 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7963 2.00000 2 -33.2999 2.00000 3 -33.2091 2.00000 4 -33.2091 2.00000 5 -32.6368 2.00000 6 -32.5315 2.00000 7 -32.3251 2.00000 8 -32.3246 2.00000 9 -27.5063 2.00000 10 -27.4992 2.00000 11 -27.0998 2.00000 12 -27.0915 2.00000 13 -25.5913 2.00000 14 -25.5850 2.00000 15 -25.4552 2.00000 16 -25.4495 2.00000 17 -24.9998 2.00000 18 -24.9980 2.00000 19 -24.7896 2.00000 20 -24.7865 2.00000 21 -24.7554 2.00000 22 -24.7536 2.00000 23 -24.4993 2.00000 24 -24.4976 2.00000 25 -24.2603 2.00000 26 -24.1093 2.00000 27 -23.7473 2.00000 28 -23.7175 2.00000 29 -23.6796 2.00000 30 -23.6635 2.00000 31 -23.4018 2.00000 32 -23.3503 2.00000 33 -23.3384 2.00000 34 -23.3075 2.00000 35 -23.3066 2.00000 36 -23.2622 2.00000 37 -23.1915 2.00000 38 -23.1756 2.00000 39 -23.1090 2.00000 40 -23.1028 2.00000 41 -23.0215 2.00000 42 -22.9619 2.00000 43 -22.9043 2.00000 44 -22.8862 2.00000 45 -22.8370 2.00000 46 -22.7599 2.00000 47 -22.7561 2.00000 48 -22.7410 2.00000 49 -22.7356 2.00000 50 -22.3871 2.00000 51 -21.5188 2.00000 52 -21.5078 2.00000 53 -21.4214 2.00000 54 -21.4179 2.00000 55 -21.3830 2.00000 56 -21.3599 2.00000 57 -21.3403 2.00000 58 -21.3253 2.00000 59 -21.2731 2.00000 60 -21.2632 2.00000 61 -21.2421 2.00000 62 -21.2279 2.00000 63 -17.9907 2.00000 64 -17.8890 2.00000 65 -17.8210 2.00000 66 -17.7686 2.00000 67 -17.7600 2.00000 68 -17.6822 2.00000 69 -17.6448 2.00000 70 -17.3145 2.00000 71 -17.2353 2.00000 72 -17.1430 2.00000 73 -17.1391 2.00000 74 -16.8265 2.00000 75 -16.7795 2.00000 76 -16.7526 2.00000 77 -16.7262 2.00000 78 -16.7115 2.00000 79 -16.7047 2.00000 80 -16.6379 2.00000 81 -16.6369 2.00000 82 -16.5599 2.00000 83 -16.1623 2.00000 84 -16.1527 2.00000 85 -16.0667 2.00000 86 -16.0645 2.00000 87 -16.0326 2.00000 88 -16.0135 2.00000 89 -15.8862 2.00000 90 -15.8699 2.00000 91 -15.8480 2.00000 92 -15.8374 2.00000 93 -15.8294 2.00000 94 -15.8238 2.00000 95 -13.4237 2.00000 96 -13.2672 2.00000 97 -13.1895 2.00000 98 -13.1228 2.00000 99 -13.0561 2.00000 100 -12.8993 2.00000 101 -12.6441 2.00000 102 -12.5521 2.00000 103 -12.4054 2.00000 104 -12.3566 2.00000 105 -12.2358 2.00000 106 -12.2182 2.00000 107 -12.1932 2.00000 108 -12.0461 2.00000 109 -11.8789 2.00000 110 -11.8618 2.00000 111 -11.7588 2.00000 112 -11.6626 2.00000 113 -11.6320 2.00000 114 -11.5287 2.00000 115 -11.5243 2.00000 116 -11.3317 2.00000 117 -11.3243 2.00000 118 -11.1946 2.00000 119 -11.0995 2.00000 120 -11.0611 2.00000 121 -10.9336 2.00000 122 -10.9112 2.00000 123 -10.9089 2.00000 124 -10.8494 2.00000 125 -10.7991 2.00000 126 -10.7929 2.00000 127 -10.7446 2.00000 128 -10.6542 2.00000 129 -10.5751 2.00000 130 -10.5669 2.00000 131 -10.4369 2.00000 132 -10.4158 2.00000 133 -10.3774 2.00000 134 -10.1678 2.00000 135 -10.1540 2.00000 136 -10.0910 2.00000 137 -10.0850 2.00000 138 -10.0458 2.00000 139 -9.9645 2.00000 140 -9.9159 2.00000 141 -9.7121 2.00000 142 -9.6790 2.00000 143 -9.5633 2.00000 144 -9.4208 2.00000 145 -9.4118 2.00000 146 -9.3502 2.00000 147 -9.3272 2.00000 148 -9.2795 2.00000 149 -9.1427 2.00000 150 -9.0419 2.00000 151 -8.9878 2.00000 152 -8.9534 2.00000 153 -8.8923 2.00000 154 -8.6772 2.00000 155 -8.4488 2.00000 156 -8.4104 2.00000 157 -8.3702 2.00000 158 -8.3043 2.00000 159 -8.2123 2.00000 160 -8.1663 2.00000 161 -7.9946 2.00000 162 -7.9920 2.00000 163 -7.9648 2.00000 164 -7.9612 2.00000 165 -7.9192 2.00000 166 -7.8380 2.00000 167 -7.7677 2.00000 168 -7.7603 2.00000 169 -7.7307 2.00000 170 -7.6487 2.00000 171 -7.6430 2.00000 172 -7.5698 2.00000 173 -7.4952 2.00000 174 -7.4857 2.00000 175 -7.4723 2.00000 176 -7.4086 2.00000 177 -7.3899 2.00000 178 -7.2816 2.00000 179 -7.2343 2.00000 180 -7.2149 2.00000 181 -7.1706 2.00000 182 -7.1535 2.00000 183 -7.1177 2.00000 184 -7.0804 2.00000 185 -7.0562 2.00000 186 -7.0468 2.00000 187 -7.0247 2.00000 188 -6.9380 2.00000 189 -6.9355 2.00000 190 -6.8860 2.00000 191 -6.8843 2.00000 192 -6.8207 2.00000 193 -6.8181 2.00000 194 -6.7159 2.00000 195 -6.7146 2.00000 196 -6.6878 2.00000 197 -6.6644 2.00000 198 -6.5287 2.00000 199 -6.4453 2.00000 200 -6.4156 2.00000 201 -6.3578 2.00000 202 -6.3049 2.00000 203 -6.2778 2.00000 204 -6.2201 2.00000 205 -6.1879 2.00000 206 -6.1481 2.00000 207 -6.1096 2.00000 208 -6.0769 2.00000 209 -6.0480 2.00000 210 -6.0479 2.00000 211 -6.0264 2.00000 212 -6.0247 2.00000 213 -6.0137 2.00000 214 -5.9998 2.00000 215 -5.9885 2.00000 216 -5.9877 2.00000 217 -5.9722 2.00000 218 -5.9530 2.00000 219 -5.9124 2.00000 220 -5.9119 2.00000 221 -5.8661 2.00000 222 -5.8602 2.00000 223 -5.8495 2.00000 224 -5.8052 2.00000 225 -5.7931 2.00000 226 -5.7794 2.00000 227 -5.7592 2.00000 228 -5.7461 2.00000 229 -5.7008 2.00000 230 -5.6877 2.00000 231 -5.6788 2.00000 232 -5.6281 2.00000 233 -5.6163 2.00000 234 -5.5030 2.00000 235 -5.4949 2.00000 236 -5.4603 2.00000 237 -5.4065 2.00000 238 -5.3420 2.00000 239 -5.2803 2.00000 240 -5.2736 2.00000 241 -5.2016 2.00000 242 -5.1976 2.00000 243 -5.1712 2.00000 244 -5.1539 2.00000 245 -5.1523 2.00000 246 -5.1211 2.00000 247 -5.1193 2.00000 248 -5.1010 2.00000 249 -5.0835 2.00000 250 -5.0524 2.00000 251 -5.0510 2.00000 252 -5.0168 2.00000 253 -5.0165 2.00000 254 -4.9638 2.00000 255 -4.9265 2.00000 256 -4.9194 2.00000 257 -4.8813 2.00000 258 -4.8786 2.00000 259 -4.8225 2.00000 260 -4.7956 2.00000 261 -4.7724 2.00000 262 -4.7492 2.00000 263 -4.7301 2.00000 264 -4.7086 2.00000 265 -4.6884 2.00000 266 -4.5741 2.00000 267 -4.4575 2.00000 268 -4.3201 2.00000 269 -3.8761 2.00000 270 -3.7117 2.00000 271 -3.6454 2.00000 272 -3.5067 2.00000 273 -3.1626 2.00000 274 -3.1052 2.00000 275 -3.1019 2.00000 276 -3.0800 2.00000 277 -3.0120 2.00000 278 -2.9386 2.00000 279 -2.9374 2.00000 280 -2.9136 2.00000 281 -0.0668 0.00000 282 -0.0368 0.00000 283 0.5477 0.00000 284 0.7226 0.00000 285 0.7545 0.00000 286 0.9046 0.00000 287 0.9285 0.00000 288 1.2256 0.00000 289 1.6203 0.00000 290 1.7096 0.00000 291 1.7301 0.00000 292 1.7766 0.00000 293 1.8701 0.00000 294 1.8993 0.00000 295 1.9848 0.00000 296 2.0839 0.00000 297 2.1250 0.00000 298 2.1491 0.00000 299 2.2314 0.00000 300 2.3524 0.00000 301 2.3767 0.00000 302 2.4278 0.00000 303 2.5160 0.00000 304 2.5656 0.00000 305 2.5882 0.00000 306 2.6375 0.00000 307 2.6923 0.00000 308 2.6998 0.00000 309 2.7772 0.00000 310 2.8004 0.00000 311 2.8362 0.00000 312 2.8961 0.00000 313 2.9234 0.00000 314 3.0015 0.00000 315 3.0355 0.00000 316 3.0883 0.00000 317 3.1698 0.00000 318 3.1768 0.00000 319 3.2194 0.00000 320 3.2350 0.00000 321 3.2380 0.00000 322 3.2582 0.00000 323 3.2822 0.00000 324 3.3613 0.00000 325 3.3959 0.00000 326 3.4288 0.00000 327 3.4579 0.00000 328 3.4830 0.00000 329 3.5318 0.00000 330 3.5931 0.00000 331 3.6079 0.00000 332 3.6472 0.00000 333 3.6664 0.00000 334 3.7319 0.00000 335 3.7552 0.00000 336 3.7578 0.00000 337 3.7808 0.00000 338 3.8001 0.00000 339 3.8087 0.00000 340 3.8196 0.00000 341 3.8730 0.00000 342 3.9079 0.00000 343 3.9093 0.00000 344 3.9421 0.00000 345 3.9732 0.00000 346 4.0526 0.00000 347 4.0544 0.00000 348 4.0813 0.00000 349 4.1129 0.00000 350 4.1194 0.00000 351 4.1685 0.00000 352 4.1741 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.522 -1.094 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.094 -1.336 0.000 0.003 -0.002 0.000 0.003 -0.001 0.000 0.000 -18.261 0.000 -0.000 -17.962 0.000 -0.000 0.001 0.003 0.000 -18.267 0.007 0.000 -17.967 0.007 -0.001 -0.002 -0.000 0.007 -18.258 -0.000 0.007 -17.959 0.000 0.000 -17.962 0.000 -0.000 -17.660 0.000 -0.000 0.001 0.003 0.000 -17.967 0.007 0.000 -17.665 0.007 -0.001 -0.001 -0.000 0.007 -17.959 -0.000 0.007 -17.658 -0.000 -0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 0.000 0.000 0.002 0.000 0.000 0.002 0.000 0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.006 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.021 0.000 -0.048 0.021 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.195 0.000 -0.223 0.090 0.000 0.190 -0.076 0.000 0.000 -0.009 0.008 0.000 0.000 0.000 3.156 0.000 0.000 -1.143 0.000 0.000 0.056 -0.041 0.000 0.000 0.000 0.047 -0.223 0.000 2.590 0.368 0.000 -0.645 -0.296 0.000 0.000 -0.037 0.005 0.008 -0.021 0.090 0.000 0.368 3.163 0.000 -0.296 -1.130 0.000 0.000 -0.016 -0.026 -0.025 0.000 0.000 -1.143 0.000 0.000 1.140 0.000 0.000 -0.049 0.033 0.000 0.000 0.000 -0.048 0.190 0.000 -0.645 -0.296 0.000 0.709 0.226 0.000 0.000 0.029 -0.003 -0.007 0.021 -0.076 0.000 -0.296 -1.130 0.000 0.226 1.109 0.000 0.000 0.013 0.020 0.024 0.000 0.000 0.056 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.041 0.000 0.000 0.033 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.009 0.000 -0.037 -0.016 0.000 0.029 0.013 0.000 0.000 0.005 -0.001 -0.001 -0.004 0.008 0.000 0.005 -0.026 0.000 -0.003 0.020 0.000 0.000 -0.001 0.002 0.001 -0.001 0.000 0.000 0.008 -0.025 0.000 -0.007 0.024 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130464 Edisp (eV): -9.53159 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127399.99113126734.06003************ -0.00000 -0.00000 715.27573 Hartree136409.42746136424.91375************ -0.00000 -0.00000 443.09096 E(xc) -2505.62030 -2509.44602 -2506.60126 0.00000 0.00000 2.15039 Local ************************254702.79844 0.00000 0.00000 -1108.21089 n-local -683.13099 -691.88955 -680.74269 0.00000 -0.00000 -2.76702 augment 154.51758 170.06159 155.93118 -0.00000 0.00000 -2.65913 Kinetic 10156.49806 10374.54977 10177.96729 -0.00000 -0.00000 -47.34053 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.72081 -11.19126 -8.36080 -0.00000 -0.00000 0.40627 ------------------------------------------------------------------------------------- Total -5.40583 -5.58300 -3.77018 0.00000 0.00000 -0.05422 in kB -2.24725 -2.32091 -1.56730 0.00000 0.00000 -0.02254 external pressure = -2.05 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.603E+02 -.340E-12 0.134E+04 0.597E+02 -.296E-12 -.134E+04 0.586E+00 0.000E+00 -.136E+01 0.223E-02 0.677E-12 -.670E-04 -.520E+02 -.302E-11 0.874E+03 0.514E+02 0.102E-12 -.871E+03 0.559E+00 0.000E+00 -.318E+01 -.595E-03 0.720E-12 0.749E-04 0.862E+02 -.657E+02 0.665E+03 -.864E+02 0.653E+02 -.663E+03 0.102E+00 0.434E+00 -.239E+01 0.879E-03 -.343E-03 0.979E-03 0.862E+02 0.657E+02 0.665E+03 -.864E+02 -.653E+02 -.663E+03 0.102E+00 -.434E+00 -.239E+01 0.879E-03 0.343E-03 0.979E-03 -.821E+02 0.970E-12 0.775E+03 0.817E+02 -.124E-12 -.774E+03 0.331E+00 0.000E+00 -.622E+00 -.783E-04 -.103E-11 0.471E-03 -.611E+02 0.694E-12 0.134E+04 0.598E+02 0.888E-13 -.134E+04 0.131E+01 0.000E+00 -.254E+01 -.702E-03 0.440E-12 -.944E-04 -.601E+01 -.439E+02 0.135E+04 0.715E+01 0.444E+02 -.135E+04 -.105E+01 -.447E+00 -.307E+01 -.214E-02 0.113E-02 0.178E-03 -.601E+01 0.439E+02 0.135E+04 0.715E+01 -.444E+02 -.135E+04 -.105E+01 0.447E+00 -.307E+01 -.214E-02 -.113E-02 0.178E-03 -.448E+01 0.210E+02 0.230E+03 0.420E+01 -.204E+02 -.229E+03 0.291E+00 -.620E+00 -.106E+01 0.153E-03 -.567E-03 0.127E-03 -.448E+01 -.210E+02 0.230E+03 0.420E+01 0.204E+02 -.229E+03 0.291E+00 0.620E+00 -.106E+01 0.153E-03 0.567E-03 0.127E-03 -.142E+02 0.606E+01 -.130E+03 0.142E+02 -.544E+01 0.132E+03 0.977E-01 -.610E+00 -.189E+01 -.459E-03 -.349E-03 -.402E-03 -.142E+02 -.606E+01 -.130E+03 0.142E+02 0.544E+01 0.132E+03 0.977E-01 0.610E+00 -.189E+01 -.459E-03 0.349E-03 -.402E-03 0.113E+02 -.277E-12 -.151E+03 -.116E+02 0.131E-12 0.153E+03 0.309E+00 0.000E+00 -.153E+01 -.315E-03 0.280E-13 0.346E-04 0.551E+01 0.220E-12 -.135E+03 -.512E+01 0.318E-12 0.137E+03 -.392E+00 0.000E+00 -.117E+01 -.344E-03 -.248E-12 0.579E-04 -.853E+00 0.201E+02 -.151E+03 0.580E+00 -.200E+02 0.153E+03 0.269E+00 -.161E+00 -.188E+01 0.302E-03 -.165E-04 0.590E-04 -.853E+00 -.201E+02 -.151E+03 0.580E+00 0.200E+02 0.153E+03 0.269E+00 0.161E+00 -.188E+01 0.302E-03 0.165E-04 0.590E-04 0.573E+01 0.273E+02 0.784E+02 -.598E+01 -.293E+02 -.744E+02 0.281E+00 0.201E+01 -.412E+01 0.293E-04 -.131E-02 0.135E-02 0.573E+01 -.273E+02 0.784E+02 -.598E+01 0.293E+02 -.744E+02 0.281E+00 -.201E+01 -.412E+01 0.293E-04 0.131E-02 0.135E-02 -.346E+01 0.130E+02 0.109E+03 0.476E+01 -.137E+02 -.109E+03 -.127E+01 0.688E+00 -.559E+00 -.197E-02 -.295E-04 0.365E-03 -.346E+01 -.130E+02 0.109E+03 0.476E+01 0.137E+02 -.109E+03 -.127E+01 -.688E+00 -.559E+00 -.197E-02 0.295E-04 0.365E-03 0.223E+02 0.433E+02 -.859E+03 -.208E+02 -.438E+02 0.866E+03 -.158E+01 0.485E+00 -.683E+01 -.100E-02 0.666E-04 -.150E-02 0.223E+02 -.433E+02 -.859E+03 -.208E+02 0.438E+02 0.866E+03 -.158E+01 -.485E+00 -.683E+01 -.100E-02 -.666E-04 -.150E-02 -.841E+01 0.160E+02 -.845E+03 0.922E+01 -.147E+02 0.853E+03 -.839E+00 -.128E+01 -.773E+01 0.794E-03 -.189E-02 -.331E-02 -.841E+01 -.160E+02 -.845E+03 0.922E+01 0.147E+02 0.853E+03 -.839E+00 0.128E+01 -.773E+01 0.794E-03 0.189E-02 -.331E-02 0.114E+02 0.139E-11 0.865E+03 -.112E+02 0.198E-11 -.866E+03 -.159E+00 0.000E+00 0.115E+00 -.943E-03 0.489E-13 0.708E-03 -.622E+02 0.349E-11 0.287E+03 0.622E+02 0.278E-12 -.287E+03 -.112E+00 0.000E+00 -.790E+00 0.299E-02 0.700E-12 0.118E-02 -.490E+02 -.547E+02 0.622E+03 0.494E+02 0.550E+02 -.622E+03 -.336E+00 -.223E+00 -.696E+00 -.101E-02 -.591E-03 0.357E-03 -.490E+02 0.547E+02 0.622E+03 0.494E+02 -.550E+02 -.622E+03 -.336E+00 0.223E+00 -.696E+00 -.101E-02 0.591E-03 0.357E-03 0.130E+02 -.506E-12 0.100E+04 -.125E+02 0.888E-13 -.100E+04 -.621E+00 0.000E+00 0.572E+00 -.722E-04 -.192E-13 0.597E-03 0.284E+02 0.852E-11 0.110E+04 -.289E+02 -.389E-11 -.110E+04 0.565E+00 0.000E+00 0.636E+00 -.112E-03 0.259E-12 -.351E-03 0.487E+02 -.322E+02 0.110E+04 -.493E+02 0.326E+02 -.110E+04 0.533E+00 -.406E+00 0.103E+01 0.821E-03 -.511E-05 0.676E-03 0.487E+02 0.322E+02 0.110E+04 -.493E+02 -.326E+02 -.110E+04 0.533E+00 0.406E+00 0.103E+01 0.821E-03 0.511E-05 0.676E-03 -.147E+03 -.132E+03 -.143E+03 0.174E+03 0.160E+03 0.161E+03 -.265E+02 -.278E+02 -.184E+02 -.756E-03 -.530E-03 0.234E-03 -.147E+03 0.132E+03 -.143E+03 0.174E+03 -.160E+03 0.161E+03 -.265E+02 0.278E+02 -.184E+02 -.756E-03 0.530E-03 0.234E-03 -.129E+03 0.244E+03 -.301E+02 0.156E+03 -.280E+03 0.359E+02 -.273E+02 0.357E+02 -.580E+01 -.966E-03 -.111E-02 0.148E-03 -.129E+03 -.244E+03 -.301E+02 0.156E+03 0.280E+03 0.359E+02 -.273E+02 -.357E+02 -.580E+01 -.966E-03 0.111E-02 0.148E-03 0.234E+03 0.659E+02 -.131E+03 -.276E+03 -.727E+02 0.147E+03 0.425E+02 0.685E+01 -.160E+02 0.216E-02 -.134E-03 0.597E-03 0.234E+03 -.659E+02 -.131E+03 -.276E+03 0.727E+02 0.147E+03 0.425E+02 -.685E+01 -.160E+02 0.216E-02 0.134E-03 0.597E-03 -.879E+02 -.200E+03 -.837E+02 0.102E+03 0.238E+03 0.951E+02 -.139E+02 -.382E+02 -.115E+02 -.113E-02 -.146E-02 0.778E-03 -.879E+02 0.200E+03 -.837E+02 0.102E+03 -.238E+03 0.951E+02 -.139E+02 0.382E+02 -.115E+02 -.113E-02 0.146E-02 0.778E-03 -.526E+02 0.216E+03 -.554E+02 0.591E+02 -.256E+03 0.663E+02 -.650E+01 0.404E+02 -.111E+02 -.961E-03 0.116E-02 0.586E-03 -.526E+02 -.216E+03 -.554E+02 0.591E+02 0.256E+03 0.663E+02 -.650E+01 -.404E+02 -.111E+02 -.961E-03 -.116E-02 0.586E-03 0.198E+03 -.407E+02 0.109E+02 -.235E+03 0.535E+02 -.378E+01 0.372E+02 -.128E+02 -.714E+01 -.108E-02 -.125E-02 -.171E-03 0.198E+03 0.407E+02 0.109E+02 -.235E+03 -.535E+02 -.378E+01 0.372E+02 0.128E+02 -.714E+01 -.108E-02 0.125E-02 -.171E-03 0.173E+02 -.181E+02 0.611E+03 -.227E+02 0.285E+02 -.643E+03 0.539E+01 -.104E+02 0.329E+02 0.209E-03 -.144E-02 0.175E-02 0.173E+02 0.181E+02 0.611E+03 -.227E+02 -.285E+02 -.643E+03 0.539E+01 0.104E+02 0.329E+02 0.209E-03 0.144E-02 0.175E-02 -.697E+02 0.169E+02 0.654E+03 0.776E+02 -.156E+02 -.695E+03 -.796E+01 -.127E+01 0.413E+02 -.138E-02 -.247E-03 0.136E-02 -.697E+02 -.169E+02 0.654E+03 0.776E+02 0.156E+02 -.695E+03 -.796E+01 0.127E+01 0.413E+02 -.138E-02 0.247E-03 0.136E-02 0.128E+03 0.253E-11 -.170E+03 -.910E+02 0.391E-12 0.185E+03 -.367E+02 0.000E+00 -.151E+02 -.182E-02 -.499E-12 0.669E-03 -.372E+02 0.427E+02 0.631E+03 0.597E+02 -.257E+02 -.637E+03 -.226E+02 -.171E+02 0.615E+01 0.130E-02 -.301E-03 -.274E-03 -.372E+02 -.427E+02 0.631E+03 0.597E+02 0.257E+02 -.637E+03 -.226E+02 0.171E+02 0.615E+01 0.130E-02 0.301E-03 -.274E-03 -.188E+03 -.113E+03 -.224E+03 0.211E+03 0.110E+03 0.261E+03 -.227E+02 0.233E+01 -.365E+02 -.367E-03 -.921E-03 0.122E-03 -.188E+03 0.113E+03 -.224E+03 0.211E+03 -.110E+03 0.261E+03 -.227E+02 -.233E+01 -.365E+02 -.367E-03 0.921E-03 0.122E-03 -.158E+02 0.158E+03 -.307E+03 -.135E+02 -.151E+03 0.332E+03 0.292E+02 -.685E+01 -.249E+02 0.295E-02 0.146E-03 0.666E-03 -.158E+02 -.158E+03 -.307E+03 -.135E+02 0.151E+03 0.332E+03 0.292E+02 0.685E+01 -.249E+02 0.295E-02 -.146E-03 0.666E-03 0.487E+02 0.675E+02 0.539E+03 -.588E+02 -.427E+02 -.555E+03 0.102E+02 -.248E+02 0.160E+02 -.400E-03 -.412E-03 0.118E-02 0.487E+02 -.675E+02 0.539E+03 -.588E+02 0.427E+02 -.555E+03 0.102E+02 0.248E+02 0.160E+02 -.400E-03 0.412E-03 0.118E-02 0.723E+02 -.250E+03 -.645E+03 -.823E+02 0.285E+03 0.634E+03 0.100E+02 -.344E+02 0.119E+02 -.446E-03 -.798E-03 -.247E-02 0.723E+02 0.250E+03 -.645E+03 -.823E+02 -.285E+03 0.634E+03 0.100E+02 0.344E+02 0.119E+02 -.446E-03 0.798E-03 -.247E-02 0.134E+03 0.287E+03 -.751E+03 -.150E+03 -.321E+03 0.745E+03 0.161E+02 0.336E+02 0.608E+01 -.233E-03 -.323E-03 -.141E-02 0.134E+03 -.287E+03 -.751E+03 -.150E+03 0.321E+03 0.745E+03 0.161E+02 -.336E+02 0.608E+01 -.233E-03 0.323E-03 -.141E-02 -.263E+03 0.220E+02 -.655E+03 0.299E+03 -.171E+02 0.641E+03 -.361E+02 -.492E+01 0.133E+02 -.467E-03 -.847E-03 -.217E-02 -.263E+03 -.220E+02 -.655E+03 0.299E+03 0.171E+02 0.641E+03 -.361E+02 0.492E+01 0.133E+02 -.467E-03 0.847E-03 -.217E-02 0.187E+03 -.196E+03 -.718E+03 -.208E+03 0.224E+03 0.710E+03 0.210E+02 -.277E+02 0.860E+01 -.657E-03 0.546E-03 -.840E-03 0.187E+03 0.196E+03 -.718E+03 -.208E+03 -.224E+03 0.710E+03 0.210E+02 0.277E+02 0.860E+01 -.657E-03 -.546E-03 -.840E-03 0.130E+03 0.220E+03 -.657E+03 -.147E+03 -.247E+03 0.646E+03 0.168E+02 0.264E+02 0.112E+02 -.153E-02 -.138E-02 -.267E-02 0.130E+03 -.220E+03 -.657E+03 -.147E+03 0.247E+03 0.646E+03 0.168E+02 -.264E+02 0.112E+02 -.153E-02 0.138E-02 -.267E-02 -.280E+03 0.572E+02 -.751E+03 0.320E+03 -.646E+02 0.746E+03 -.402E+02 0.745E+01 0.474E+01 0.225E-02 -.480E-04 -.212E-02 -.280E+03 -.572E+02 -.751E+03 0.320E+03 0.646E+02 0.746E+03 -.402E+02 -.745E+01 0.474E+01 0.225E-02 0.480E-04 -.212E-02 0.177E+01 0.486E+02 -.125E+04 0.265E+01 -.472E+02 0.131E+04 -.444E+01 -.142E+01 -.531E+02 -.142E-02 -.534E-03 -.871E-03 0.177E+01 -.486E+02 -.125E+04 0.265E+01 0.472E+02 0.131E+04 -.444E+01 0.142E+01 -.531E+02 -.142E-02 0.534E-03 -.871E-03 0.349E+02 0.204E+02 -.125E+04 -.426E+02 -.213E+02 0.130E+04 0.770E+01 0.861E+00 -.536E+02 -.313E-03 0.324E-03 -.151E-02 0.349E+02 -.204E+02 -.125E+04 -.426E+02 0.213E+02 0.130E+04 0.770E+01 -.861E+00 -.536E+02 -.313E-03 -.324E-03 -.151E-02 -.126E+03 -.204E-11 -.583E+03 0.950E+02 0.147E-11 0.566E+03 0.315E+02 0.000E+00 0.179E+02 0.125E-02 -.962E-12 -.282E-02 0.138E+03 -.292E-11 -.260E+03 -.103E+03 0.407E-11 0.268E+03 -.356E+02 0.000E+00 -.828E+01 0.483E-03 -.765E-13 0.108E-02 -.148E+03 -.170E-12 -.569E+03 0.118E+03 -.250E-12 0.558E+03 0.303E+02 0.000E+00 0.111E+02 -.195E-02 -.543E-14 -.101E-02 -.126E+01 -.646E+02 0.901E+03 -.690E+01 0.969E+02 -.907E+03 0.818E+01 -.323E+02 0.574E+01 -.515E-03 0.136E-02 0.191E-04 -.126E+01 0.646E+02 0.901E+03 -.690E+01 -.969E+02 -.907E+03 0.818E+01 0.323E+02 0.574E+01 -.515E-03 -.136E-02 0.191E-04 0.122E+03 -.130E+03 -.567E+03 -.121E+03 0.129E+03 0.528E+03 -.112E+01 0.111E+01 0.383E+02 0.125E-02 -.925E-04 -.411E-04 0.122E+03 0.130E+03 -.567E+03 -.121E+03 -.129E+03 0.528E+03 -.112E+01 -.111E+01 0.383E+02 0.125E-02 0.925E-04 -.411E-04 0.100E+03 0.165E+03 -.547E+03 -.108E+03 -.166E+03 0.512E+03 0.809E+01 0.108E+01 0.353E+02 -.108E-02 -.821E-03 -.163E-02 0.100E+03 -.165E+03 -.547E+03 -.108E+03 0.166E+03 0.512E+03 0.809E+01 -.108E+01 0.353E+02 -.108E-02 0.821E-03 -.163E-02 0.154E+02 0.616E+01 0.861E+03 0.549E+01 0.361E+01 -.837E+03 -.208E+02 -.976E+01 -.240E+02 0.840E-03 0.113E-02 -.201E-03 0.154E+02 -.616E+01 0.861E+03 0.549E+01 -.361E+01 -.837E+03 -.208E+02 0.976E+01 -.240E+02 0.840E-03 -.113E-02 -.201E-03 0.614E+02 0.510E-12 0.273E+03 -.384E+02 0.126E-12 -.241E+03 -.229E+02 0.000E+00 -.321E+02 -.679E-03 -.725E-12 0.162E-02 -.136E+03 -.538E-12 -.950E+03 0.141E+03 -.250E-12 0.911E+03 -.549E+01 0.000E+00 0.394E+02 -.567E-02 0.104E-12 -.292E-02 0.421E+02 -.436E-12 0.869E+02 -.441E+02 0.708E-13 -.952E+02 0.193E+01 0.000E+00 0.827E+01 -.205E-03 -.484E-13 -.144E-04 0.891E+02 -.189E-12 -.937E+02 -.961E+02 0.684E-13 0.984E+02 0.704E+01 0.000E+00 -.473E+01 -.824E-04 -.101E-12 -.100E-03 0.540E+02 0.925E+01 0.149E+03 -.599E+02 -.939E+01 -.153E+03 0.583E+01 0.120E+00 0.370E+01 0.442E-03 -.446E-04 0.127E-03 0.540E+02 -.925E+01 0.149E+03 -.599E+02 0.939E+01 -.153E+03 0.583E+01 -.120E+00 0.370E+01 0.442E-03 0.446E-04 0.127E-03 -.935E+00 0.526E+02 0.311E+02 0.743E+00 -.579E+02 -.259E+02 0.171E+00 0.521E+01 -.519E+01 0.255E-03 0.916E-04 -.721E-04 -.935E+00 -.526E+02 0.311E+02 0.743E+00 0.579E+02 -.259E+02 0.171E+00 -.521E+01 -.519E+01 0.255E-03 -.916E-04 -.721E-04 -.416E+02 -.662E+01 0.732E+02 0.444E+02 0.495E+01 -.808E+02 -.269E+01 0.171E+01 0.758E+01 -.835E-04 -.147E-03 0.104E-03 -.416E+02 0.662E+01 0.732E+02 0.444E+02 -.495E+01 -.808E+02 -.269E+01 -.171E+01 0.758E+01 -.835E-04 0.147E-03 0.104E-03 0.203E+02 -.447E+02 -.192E+02 -.274E+02 0.480E+02 0.187E+02 0.706E+01 -.339E+01 0.487E+00 -.800E-04 -.158E-03 0.329E-04 0.203E+02 0.447E+02 -.192E+02 -.274E+02 -.480E+02 0.187E+02 0.706E+01 0.339E+01 0.487E+00 -.800E-04 0.158E-03 0.329E-04 -.623E+02 0.262E+02 -.694E+02 0.701E+02 -.251E+02 0.714E+02 -.771E+01 -.113E+01 -.201E+01 0.309E-03 -.638E-05 -.289E-04 -.623E+02 -.262E+02 -.694E+02 0.701E+02 0.251E+02 0.714E+02 -.771E+01 0.113E+01 -.201E+01 0.309E-03 0.638E-05 -.289E-04 -.589E+01 0.507E+02 0.535E+02 0.540E+01 -.544E+02 -.609E+02 0.517E+00 0.372E+01 0.737E+01 0.281E-03 -.170E-03 -.143E-03 -.589E+01 -.507E+02 0.535E+02 0.540E+01 0.544E+02 -.609E+02 0.517E+00 -.372E+01 0.737E+01 0.281E-03 0.170E-03 -.143E-03 0.843E+01 0.886E+02 0.974E+02 -.848E+01 -.965E+02 -.987E+02 0.673E-01 0.786E+01 0.132E+01 -.129E-03 -.359E-04 0.802E-04 0.843E+01 -.886E+02 0.974E+02 -.848E+01 0.965E+02 -.987E+02 0.673E-01 -.786E+01 0.132E+01 -.129E-03 0.359E-04 0.802E-04 -.152E+02 0.257E+01 0.138E+02 0.187E+02 -.135E+01 -.782E+01 -.348E+01 -.124E+01 -.598E+01 -.176E-03 -.194E-03 0.475E-04 -.152E+02 -.257E+01 0.138E+02 0.187E+02 0.135E+01 -.782E+01 -.348E+01 0.124E+01 -.598E+01 -.176E-03 0.194E-03 0.475E-04 -.363E+02 -.689E-12 -.217E+03 0.373E+02 0.235E-12 0.226E+03 -.911E+00 0.000E+00 -.848E+01 0.970E-04 -.124E-12 -.277E-03 -.929E+02 0.107E-12 -.527E+02 0.101E+03 0.223E-12 0.490E+02 -.772E+01 0.000E+00 0.366E+01 0.298E-04 -.176E-12 0.275E-05 0.440E+02 0.115E-12 0.525E+02 -.468E+02 0.287E-12 -.601E+02 0.279E+01 0.000E+00 0.761E+01 0.128E-03 -.335E-13 0.262E-03 -.392E+02 -.584E-13 -.180E+03 0.400E+02 -.349E-13 0.187E+03 -.780E+00 0.000E+00 -.695E+01 -.364E-03 0.866E-14 -.506E-03 0.931E+02 0.163E-12 -.116E+03 -.998E+02 0.186E-11 0.121E+03 0.664E+01 0.000E+00 -.526E+01 0.239E-03 0.236E-13 -.185E-05 -.106E+03 0.974E-13 -.560E+02 0.114E+03 -.383E-13 0.525E+02 -.774E+01 0.000E+00 0.351E+01 -.790E-04 0.273E-13 -.212E-03 -.506E+02 0.220E+02 0.967E+02 0.556E+02 -.243E+02 -.930E+02 -.508E+01 0.234E+01 -.380E+01 -.576E-04 0.176E-03 0.332E-04 -.506E+02 -.220E+02 0.967E+02 0.556E+02 0.243E+02 -.930E+02 -.508E+01 -.234E+01 -.380E+01 -.576E-04 -.176E-03 0.332E-04 0.201E+02 0.491E+02 0.193E+03 -.222E+02 -.552E+02 -.197E+03 0.210E+01 0.611E+01 0.398E+01 -.153E-04 0.114E-03 -.127E-05 0.201E+02 -.491E+02 0.193E+03 -.222E+02 0.552E+02 -.197E+03 0.210E+01 -.611E+01 0.398E+01 -.153E-04 -.114E-03 -.127E-05 0.627E+02 -.194E+02 -.164E+03 -.694E+02 0.175E+02 0.168E+03 0.670E+01 0.189E+01 -.428E+01 0.358E-03 0.592E-04 -.242E-03 0.627E+02 0.194E+02 -.164E+03 -.694E+02 -.175E+02 0.168E+03 0.670E+01 -.189E+01 -.428E+01 0.358E-03 -.592E-04 -.242E-03 -.917E+01 -.469E+02 -.163E+03 0.148E+02 0.503E+02 0.167E+03 -.570E+01 -.345E+01 -.394E+01 0.247E-03 -.616E-05 -.155E-03 -.917E+01 0.469E+02 -.163E+03 0.148E+02 -.503E+02 0.167E+03 -.570E+01 0.345E+01 -.394E+01 0.247E-03 0.616E-05 -.155E-03 0.431E+02 0.151E+02 -.192E+03 -.475E+02 -.124E+02 0.198E+03 0.440E+01 -.267E+01 -.637E+01 -.163E-03 -.115E-03 -.462E-03 0.431E+02 -.151E+02 -.192E+03 -.475E+02 0.124E+02 0.198E+03 0.440E+01 0.267E+01 -.637E+01 -.163E-03 0.115E-03 -.462E-03 -.116E+02 0.500E+02 -.132E+03 0.172E+02 -.532E+02 0.134E+03 -.559E+01 0.319E+01 -.207E+01 -.816E-04 -.181E-03 -.360E-03 -.116E+02 -.500E+02 -.132E+03 0.172E+02 0.532E+02 0.134E+03 -.559E+01 -.319E+01 -.207E+01 -.816E-04 0.181E-03 -.360E-03 0.178E+02 0.696E+02 0.167E+03 -.191E+02 -.772E+02 -.169E+03 0.127E+01 0.757E+01 0.168E+01 0.944E-04 0.623E-04 -.683E-04 0.178E+02 -.696E+02 0.167E+03 -.191E+02 0.772E+02 -.169E+03 0.127E+01 -.757E+01 0.168E+01 0.944E-04 -.623E-04 -.683E-04 0.456E+02 -.368E+02 0.198E+03 -.501E+02 0.417E+02 -.202E+03 0.439E+01 -.489E+01 0.437E+01 0.149E-03 0.186E-03 -.242E-04 0.456E+02 0.368E+02 0.198E+03 -.501E+02 -.417E+02 -.202E+03 0.439E+01 0.489E+01 0.437E+01 0.149E-03 -.186E-03 -.242E-04 -.170E+02 -.708E-13 0.146E+03 0.198E+02 0.130E-13 -.153E+03 -.277E+01 0.000E+00 0.678E+01 0.568E-05 -.589E-13 0.799E-04 0.660E+02 -.411E-12 -.204E+03 -.737E+02 -.382E-13 0.208E+03 0.767E+01 0.000E+00 -.369E+01 -.264E-03 0.335E-14 -.292E-03 0.848E+02 0.389E-13 0.518E+02 -.931E+02 -.192E-13 -.524E+02 0.823E+01 0.000E+00 0.561E+00 0.104E-03 -.419E-13 0.117E-03 -.794E+02 0.168E-12 -.212E+03 0.856E+02 -.365E-13 0.218E+03 -.619E+01 0.000E+00 -.585E+01 0.358E-03 0.381E-13 0.717E-04 ----------------------------------------------------------------------------------------------- 0.663E+02 -.386E-11 0.127E+03 -.192E-11 -.950E-13 -.787E-11 -.663E+02 0.000E+00 -.127E+03 -.164E-01 0.613E-11 -.240E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.95562 8.02780 1.52605 0.005871 0.000000 -0.001153 4.46364 8.02780 4.07053 0.000723 0.000000 -0.002672 5.58348 13.20646 4.57466 0.001643 -0.001750 0.005862 5.58348 2.84914 4.57466 0.001643 0.001750 0.005862 0.01869 0.00000 4.20059 -0.002913 0.000000 0.000706 3.40536 0.00000 1.34811 0.000560 0.000000 -0.000422 2.87332 4.94983 2.17957 0.000114 0.001924 -0.001355 2.87332 11.10577 2.17957 0.000114 -0.001924 -0.001355 8.87476 12.17317 3.25999 0.001926 0.015371 0.011568 8.87476 3.88243 3.25999 0.001926 -0.015371 0.011568 1.40202 12.19888 7.98361 0.007367 -0.000754 0.000435 1.40202 3.85672 7.98361 0.007367 0.000754 0.000435 8.39313 0.00000 8.22837 -0.002048 0.000000 -0.009341 3.45787 8.02780 7.96480 -0.003607 0.000000 -0.005199 6.17526 11.78546 8.21111 0.007706 -0.000035 -0.004939 6.17526 4.27014 8.21111 0.007706 0.000035 -0.004939 8.53630 13.34966 6.15915 0.017913 0.012695 -0.022153 8.53630 2.70594 6.15915 0.017913 -0.012695 -0.022153 3.79014 10.75115 5.93760 0.012304 0.003693 -0.007125 3.79014 5.30445 5.93760 0.012304 -0.003693 -0.007125 8.52262 13.28589 9.90515 0.015904 0.001902 0.001114 8.52262 2.76971 9.90515 0.015904 -0.001902 0.001114 3.57338 10.75774 9.81346 -0.001659 -0.007664 0.046555 3.57338 5.29786 9.81346 -0.001659 0.007664 0.046555 1.38209 8.02780 2.77377 -0.000950 0.000000 -0.001235 7.56443 8.02780 4.89698 -0.001043 0.000000 -0.003682 2.75919 14.11713 3.69289 -0.001239 0.001819 0.000440 2.75919 1.93847 3.69289 -0.001239 -0.001819 0.000440 6.44558 0.00000 2.01217 -0.006209 0.000000 0.005889 0.40126 0.00000 1.01689 0.001979 0.000000 0.005422 5.69109 5.71536 1.17182 -0.001394 -0.002138 0.002725 5.69109 10.34024 1.17182 -0.001394 0.002138 0.002725 4.77294 11.63594 6.59969 -0.003512 0.004625 -0.005140 4.77294 4.41966 6.59969 -0.003512 -0.004625 -0.005140 9.50706 12.28284 6.44714 -0.021375 0.013147 -0.002313 9.50706 3.77276 6.44714 -0.021375 -0.013147 -0.002313 7.19774 13.04364 6.66489 -0.004723 -0.011929 0.016343 7.19774 3.01196 6.66489 -0.004723 0.011929 0.016343 9.03145 14.68090 6.60960 0.000444 -0.003850 0.013294 9.03145 1.37470 6.60960 0.000444 0.003850 0.013294 3.93992 9.35057 6.38774 0.000035 -0.002791 -0.005584 3.93992 6.70503 6.38774 0.000035 0.002791 -0.005584 2.39141 11.24580 6.19270 -0.010394 0.010965 0.007152 2.39141 4.80980 6.19270 -0.010394 -0.010965 0.007152 8.42189 13.47517 4.63167 0.011858 -0.019007 -0.011355 8.42189 2.58043 4.63167 0.011858 0.019007 -0.011355 4.03905 10.78614 4.45852 0.002814 -0.004024 0.006160 4.03905 5.26946 4.45852 0.002814 0.004024 0.006160 1.46855 8.02780 7.13315 -0.002511 0.000000 0.002880 7.81879 10.47843 3.17842 0.002685 -0.004547 0.003324 7.81879 5.57717 3.17842 0.002685 0.004547 0.003324 2.09206 14.03594 7.11128 -0.000303 -0.000108 0.000428 2.09206 2.01966 7.11128 -0.000303 0.000108 0.000428 7.34255 10.12290 7.51621 -0.009769 0.000777 -0.002945 7.34255 5.93270 7.51621 -0.009769 -0.000777 -0.002945 0.80851 10.99733 4.01106 -0.001501 -0.004103 -0.002648 0.80851 5.05827 4.01106 -0.001501 0.004103 -0.002648 2.98587 11.99286 9.15986 -0.007405 0.007731 -0.005028 2.98587 4.06274 9.15986 -0.007405 -0.007731 -0.005028 7.75036 12.06995 9.43933 -0.010463 -0.013259 0.008050 7.75036 3.98565 9.43933 -0.010463 0.013259 0.008050 0.24547 13.24505 9.21289 0.001853 0.007443 0.013714 0.24547 2.81055 9.21289 0.001853 -0.007443 0.013714 7.77332 14.50713 9.37526 -0.003162 0.007674 0.006349 7.77332 1.54847 9.37526 -0.003162 -0.007674 0.006349 2.85787 9.56784 9.14233 -0.000635 -0.000371 0.000842 2.85787 6.48776 9.14233 -0.000635 0.000371 0.000842 5.01049 10.70234 9.42599 0.005282 -0.005769 -0.003864 5.01049 5.35326 9.42599 0.005282 0.005769 -0.003864 8.64114 13.33504 11.33985 -0.004126 -0.000018 -0.022209 8.64114 2.72056 11.33985 -0.004126 0.000018 -0.022209 3.36561 10.73439 11.23516 0.000535 -0.000456 -0.034954 3.36561 5.32121 11.23516 0.000535 0.000456 -0.034954 5.36118 8.02780 8.66319 -0.002453 0.000000 0.001622 6.51067 0.00000 7.33189 0.007594 0.000000 0.003732 0.74238 0.00000 8.82396 -0.009608 0.000000 -0.011705 0.58141 2.95739 2.00387 0.000154 0.002121 -0.000118 0.58141 13.09821 2.00387 0.000154 -0.002121 -0.000118 5.28397 13.61301 8.70952 0.004213 0.006224 0.007530 5.28397 2.44259 8.70952 0.004213 -0.006224 0.007530 0.43335 10.39743 8.63943 -0.005198 0.000498 0.007023 0.43335 5.65817 8.63943 -0.005198 -0.000498 0.007023 7.27688 3.11944 2.07789 0.005710 0.002584 0.011159 7.27688 12.93616 2.07789 0.005710 -0.002584 0.011159 5.32515 0.00000 4.82779 0.002063 0.000000 -0.001476 0.87622 0.00000 11.40550 0.018274 0.000000 -0.023275 1.22488 8.02780 6.19536 -0.003850 0.000000 0.003089 0.64682 8.02780 7.65232 0.001593 0.000000 -0.003503 6.96401 10.44395 2.64173 -0.004659 -0.003544 -0.009493 6.96401 5.61165 2.64173 -0.004659 0.003544 -0.009493 7.77925 9.76279 3.87454 0.003220 -0.001904 0.000440 7.77925 6.29281 3.87454 0.003220 0.001904 0.000440 2.38726 13.84168 6.19960 0.002772 -0.001241 -0.000339 2.38726 2.21392 6.19960 0.002772 0.001241 -0.000339 1.20240 14.45866 7.01440 -0.002000 0.000163 0.002206 1.20240 1.59694 7.01440 -0.002000 -0.000163 0.002206 8.29501 10.25034 7.73639 0.010772 -0.003108 0.003838 8.29501 5.80526 7.73639 0.010772 0.003108 0.003838 7.30427 9.69026 6.64299 0.002082 0.001508 -0.000946 7.30427 6.36534 6.64299 0.002082 -0.001508 -0.000946 0.80625 10.02407 3.85766 0.001816 0.007482 0.003311 0.80625 6.03153 3.85766 0.001816 -0.007482 0.003311 1.32014 11.15384 4.87196 0.000578 -0.000637 -0.003465 1.32014 4.90176 4.87196 0.000578 0.000637 -0.003465 5.48616 8.02780 9.62651 0.004823 0.000000 -0.011877 6.24321 8.02780 8.26239 0.004814 0.000000 -0.004380 6.15770 0.00000 6.41720 -0.001776 0.000000 0.001409 0.87110 0.00000 9.82532 0.001017 0.000000 -0.003610 5.73789 0.00000 7.92052 -0.002019 0.000000 0.002634 1.62602 0.00000 8.42839 0.003486 0.000000 0.004683 1.34037 2.59919 2.57313 -0.004048 -0.002602 -0.003026 1.34037 13.45641 2.57313 -0.004048 0.002602 -0.003026 0.30884 2.14600 1.49184 0.001040 0.000739 0.001360 0.30884 13.90960 1.49184 0.001040 -0.000739 0.001360 4.49625 13.39552 9.25357 -0.001368 -0.002625 -0.003692 4.49625 2.66008 9.25357 -0.001368 0.002625 -0.003692 5.99683 14.05126 9.24430 -0.005685 -0.001670 -0.004008 5.99683 2.00434 9.24430 -0.005685 0.001670 -0.004008 9.52533 10.71007 9.41825 0.005679 -0.000469 -0.002227 9.52533 5.34553 9.41825 0.005679 0.000469 -0.002227 1.27413 9.92844 8.97048 0.004197 0.000496 -0.000723 1.27413 6.12716 8.97048 0.004197 -0.000496 -0.000723 7.10117 2.17253 1.85070 -0.000800 -0.007117 -0.001689 7.10117 13.88307 1.85070 -0.000800 0.007117 -0.001689 6.71865 3.71393 1.52060 -0.007878 0.005601 -0.006149 6.71865 12.34167 1.52060 -0.007878 -0.005601 -0.006149 5.67893 0.00000 3.89299 -0.002127 0.000000 -0.001756 0.01367 0.00000 11.85189 -0.035436 0.000000 0.012807 4.35160 0.00000 4.73972 -0.007840 0.000000 0.000631 1.56356 0.00000 12.08697 -0.007043 0.000000 0.012307 ----------------------------------------------------------------------------------- total drift: -0.027964 0.000000 -0.006309 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4847479467 eV energy without entropy= -680.4847479467 energy(sigma->0) = -680.48474795 d Force = 0.1069884E-03[-0.141E-04, 0.228E-03] d Energy = 0.1165984E-03-0.961E-05 d Force =-0.6483460E+00[-0.648E+00,-0.648E+00] d Ewald =-0.6483460E+00-0.175E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.7992832E-04 (-0.3452078E-02) number of electron 559.9999991 magnetization augmentation part 34.9638338 magnetization free energy = -0.670953239690E+03 energy without entropy= -0.670953239690E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.7121362E-04 (-0.8003419E-04) number of electron 559.9999991 magnetization augmentation part 34.9636559 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1022 1.1022 free energy = -0.670953310904E+03 energy without entropy= -0.670953310904E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.2912813E-05 (-0.2031818E-05) number of electron 559.9999991 magnetization augmentation part 34.9636559 magnetization free energy = -0.670953307991E+03 energy without entropy= -0.670953307991E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0966 2 -39.8047 3 -39.5823 4 -39.5823 5 -39.9216 6 -40.5850 7 -40.4871 8 -40.4871 9 -44.2061 10 -44.2061 11 -42.4141 12 -42.4141 13 -42.3433 14 -42.3735 15 -42.3162 16 -42.3162 17 -99.0767 18 -99.0767 19 -98.7271 20 -98.7271 21 -97.1085 22 -97.1085 23 -97.2349 24 -97.2349 25 -98.1476 26 -98.3593 27 -98.1872 28 -98.1872 29 -98.1013 30 -97.5043 31 -98.1229 32 -98.1229 33 -78.2720 34 -78.2720 35 -78.5328 36 -78.5328 37 -78.5176 38 -78.5176 39 -78.6888 40 -78.6888 41 -78.2749 42 -78.2749 43 -78.4090 44 -78.4090 45 -78.9697 46 -78.9697 47 -78.2512 48 -78.2512 49 -79.3935 50 -80.2990 51 -80.2990 52 -78.9260 53 -78.9260 54 -78.9963 55 -78.9963 56 -79.9844 57 -79.9844 58 -77.0453 59 -77.0453 60 -76.8825 61 -76.8825 62 -76.8352 63 -76.8352 64 -76.9918 65 -76.9918 66 -77.2255 67 -77.2255 68 -76.9500 69 -76.9500 70 -76.1904 71 -76.1904 72 -76.3007 73 -76.3007 74 -78.5375 75 -78.6465 76 -77.9755 77 -80.2106 78 -80.2106 79 -78.1342 80 -78.1342 81 -78.5542 82 -78.5542 83 -80.3669 84 -80.3669 85 -79.5853 86 -77.9147 87 -43.4460 88 -43.2269 89 -43.3169 90 -43.3169 91 -43.5257 92 -43.5257 93 -42.7857 94 -42.7857 95 -42.4306 96 -42.4306 97 -42.3764 98 -42.3764 99 -42.8873 100 -42.8873 101 -43.6326 102 -43.6326 103 -42.6452 104 -42.6452 105 -42.3536 106 -42.4914 107 -42.3586 108 -40.8410 109 -42.5897 110 -42.2752 111 -43.2220 112 -43.2220 113 -43.3996 114 -43.3996 115 -41.7011 116 -41.7011 117 -41.4516 118 -41.4516 119 -42.1803 120 -42.1803 121 -41.3608 122 -41.3608 123 -43.6933 124 -43.6933 125 -43.7877 126 -43.7877 127 -42.9168 128 -41.7086 129 -43.4600 130 -42.0003 E-fermi : -2.6564 XC(G=0): -3.8711 alpha+bet : -3.0568 Fermi energy: -2.6564498030 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7969 2.00000 2 -33.2999 2.00000 3 -33.2094 2.00000 4 -33.2094 2.00000 5 -32.6372 2.00000 6 -32.5313 2.00000 7 -32.3249 2.00000 8 -32.3244 2.00000 9 -27.5077 2.00000 10 -27.5006 2.00000 11 -27.0999 2.00000 12 -27.0916 2.00000 13 -25.5920 2.00000 14 -25.5857 2.00000 15 -25.4542 2.00000 16 -25.4486 2.00000 17 -25.0008 2.00000 18 -24.9989 2.00000 19 -24.7910 2.00000 20 -24.7880 2.00000 21 -24.7563 2.00000 22 -24.7545 2.00000 23 -24.5022 2.00000 24 -24.5005 2.00000 25 -24.2602 2.00000 26 -24.1097 2.00000 27 -23.7477 2.00000 28 -23.7177 2.00000 29 -23.6764 2.00000 30 -23.6608 2.00000 31 -23.4034 2.00000 32 -23.3502 2.00000 33 -23.3397 2.00000 34 -23.3088 2.00000 35 -23.3084 2.00000 36 -23.2618 2.00000 37 -23.1933 2.00000 38 -23.1778 2.00000 39 -23.1116 2.00000 40 -23.1042 2.00000 41 -23.0208 2.00000 42 -22.9601 2.00000 43 -22.9011 2.00000 44 -22.8842 2.00000 45 -22.8374 2.00000 46 -22.7611 2.00000 47 -22.7566 2.00000 48 -22.7393 2.00000 49 -22.7332 2.00000 50 -22.3869 2.00000 51 -21.5207 2.00000 52 -21.5093 2.00000 53 -21.4281 2.00000 54 -21.4239 2.00000 55 -21.3864 2.00000 56 -21.3650 2.00000 57 -21.3308 2.00000 58 -21.3159 2.00000 59 -21.2709 2.00000 60 -21.2606 2.00000 61 -21.2427 2.00000 62 -21.2282 2.00000 63 -17.9870 2.00000 64 -17.8889 2.00000 65 -17.8207 2.00000 66 -17.7742 2.00000 67 -17.7597 2.00000 68 -17.6711 2.00000 69 -17.6405 2.00000 70 -17.3155 2.00000 71 -17.2362 2.00000 72 -17.1722 2.00000 73 -17.1432 2.00000 74 -16.8265 2.00000 75 -16.7798 2.00000 76 -16.7529 2.00000 77 -16.7272 2.00000 78 -16.7116 2.00000 79 -16.7033 2.00000 80 -16.6393 2.00000 81 -16.6378 2.00000 82 -16.5396 2.00000 83 -16.1636 2.00000 84 -16.1526 2.00000 85 -16.0657 2.00000 86 -16.0640 2.00000 87 -16.0319 2.00000 88 -16.0134 2.00000 89 -15.8868 2.00000 90 -15.8694 2.00000 91 -15.8479 2.00000 92 -15.8390 2.00000 93 -15.8285 2.00000 94 -15.8236 2.00000 95 -13.4739 2.00000 96 -13.3178 2.00000 97 -13.2011 2.00000 98 -13.1199 2.00000 99 -12.9948 2.00000 100 -12.8162 2.00000 101 -12.6500 2.00000 102 -12.5554 2.00000 103 -12.4091 2.00000 104 -12.3597 2.00000 105 -12.2361 2.00000 106 -12.2206 2.00000 107 -12.1919 2.00000 108 -12.0485 2.00000 109 -11.8402 2.00000 110 -11.8393 2.00000 111 -11.7428 2.00000 112 -11.6758 2.00000 113 -11.6680 2.00000 114 -11.6004 2.00000 115 -11.5398 2.00000 116 -11.3417 2.00000 117 -11.3183 2.00000 118 -11.1644 2.00000 119 -11.0900 2.00000 120 -11.0220 2.00000 121 -10.9651 2.00000 122 -10.9561 2.00000 123 -10.8922 2.00000 124 -10.8532 2.00000 125 -10.7598 2.00000 126 -10.7516 2.00000 127 -10.7043 2.00000 128 -10.6591 2.00000 129 -10.5864 2.00000 130 -10.5826 2.00000 131 -10.4944 2.00000 132 -10.4036 2.00000 133 -10.3975 2.00000 134 -10.2017 2.00000 135 -10.1586 2.00000 136 -10.0956 2.00000 137 -10.0797 2.00000 138 -10.0434 2.00000 139 -9.9525 2.00000 140 -9.9200 2.00000 141 -9.6928 2.00000 142 -9.6560 2.00000 143 -9.5532 2.00000 144 -9.4191 2.00000 145 -9.3749 2.00000 146 -9.3748 2.00000 147 -9.3458 2.00000 148 -9.2802 2.00000 149 -9.2555 2.00000 150 -8.9931 2.00000 151 -8.9754 2.00000 152 -8.9146 2.00000 153 -8.8993 2.00000 154 -8.7014 2.00000 155 -8.4002 2.00000 156 -8.3614 2.00000 157 -8.3487 2.00000 158 -8.3216 2.00000 159 -8.2189 2.00000 160 -8.1699 2.00000 161 -8.0579 2.00000 162 -8.0104 2.00000 163 -7.9650 2.00000 164 -7.9057 2.00000 165 -7.8986 2.00000 166 -7.8372 2.00000 167 -7.8027 2.00000 168 -7.7692 2.00000 169 -7.7416 2.00000 170 -7.6721 2.00000 171 -7.6679 2.00000 172 -7.5831 2.00000 173 -7.5071 2.00000 174 -7.4523 2.00000 175 -7.4441 2.00000 176 -7.3296 2.00000 177 -7.3248 2.00000 178 -7.2857 2.00000 179 -7.2827 2.00000 180 -7.2418 2.00000 181 -7.2268 2.00000 182 -7.1964 2.00000 183 -7.1767 2.00000 184 -7.1061 2.00000 185 -7.0643 2.00000 186 -7.0628 2.00000 187 -7.0025 2.00000 188 -6.9802 2.00000 189 -6.9292 2.00000 190 -6.9046 2.00000 191 -6.8955 2.00000 192 -6.8342 2.00000 193 -6.7593 2.00000 194 -6.7014 2.00000 195 -6.6999 2.00000 196 -6.6414 2.00000 197 -6.6072 2.00000 198 -6.5326 2.00000 199 -6.4596 2.00000 200 -6.4459 2.00000 201 -6.4074 2.00000 202 -6.3336 2.00000 203 -6.2422 2.00000 204 -6.2185 2.00000 205 -6.1943 2.00000 206 -6.1230 2.00000 207 -6.1133 2.00000 208 -6.0865 2.00000 209 -6.0780 2.00000 210 -6.0620 2.00000 211 -6.0486 2.00000 212 -6.0206 2.00000 213 -6.0084 2.00000 214 -6.0072 2.00000 215 -6.0020 2.00000 216 -5.9708 2.00000 217 -5.9445 2.00000 218 -5.9355 2.00000 219 -5.9000 2.00000 220 -5.8851 2.00000 221 -5.8796 2.00000 222 -5.8740 2.00000 223 -5.8147 2.00000 224 -5.8060 2.00000 225 -5.7794 2.00000 226 -5.7728 2.00000 227 -5.7532 2.00000 228 -5.7313 2.00000 229 -5.6969 2.00000 230 -5.6779 2.00000 231 -5.6567 2.00000 232 -5.6411 2.00000 233 -5.6279 2.00000 234 -5.5427 2.00000 235 -5.5266 2.00000 236 -5.4647 2.00000 237 -5.4197 2.00000 238 -5.3177 2.00000 239 -5.2918 2.00000 240 -5.2593 2.00000 241 -5.2186 2.00000 242 -5.1920 2.00000 243 -5.1589 2.00000 244 -5.1549 2.00000 245 -5.1346 2.00000 246 -5.1063 2.00000 247 -5.0936 2.00000 248 -5.0852 2.00000 249 -5.0662 2.00000 250 -5.0429 2.00000 251 -5.0191 2.00000 252 -5.0152 2.00000 253 -5.0067 2.00000 254 -4.9912 2.00000 255 -4.9645 2.00000 256 -4.9325 2.00000 257 -4.8753 2.00000 258 -4.8279 2.00000 259 -4.8095 2.00000 260 -4.7858 2.00000 261 -4.7843 2.00000 262 -4.7430 2.00000 263 -4.7281 2.00000 264 -4.7031 2.00000 265 -4.6816 2.00000 266 -4.5769 2.00000 267 -4.4589 2.00000 268 -4.3160 2.00000 269 -3.9209 2.00000 270 -3.7488 2.00000 271 -3.6075 2.00000 272 -3.4687 2.00000 273 -3.1625 2.00000 274 -3.1073 2.00000 275 -3.1034 2.00000 276 -3.0766 2.00000 277 -3.0298 2.00000 278 -2.9478 2.00000 279 -2.9248 2.00000 280 -2.9039 2.00000 281 -0.5590 0.00000 282 0.2224 0.00000 283 0.2598 0.00000 284 0.6983 0.00000 285 1.1257 0.00000 286 1.1847 0.00000 287 1.2008 0.00000 288 1.3683 0.00000 289 1.4635 0.00000 290 1.5501 0.00000 291 1.7368 0.00000 292 1.7671 0.00000 293 1.8162 0.00000 294 1.8574 0.00000 295 1.9850 0.00000 296 2.0533 0.00000 297 2.0946 0.00000 298 2.1850 0.00000 299 2.2390 0.00000 300 2.2651 0.00000 301 2.3610 0.00000 302 2.3865 0.00000 303 2.4382 0.00000 304 2.4797 0.00000 305 2.5835 0.00000 306 2.6387 0.00000 307 2.6990 0.00000 308 2.7818 0.00000 309 2.7962 0.00000 310 2.8027 0.00000 311 2.8586 0.00000 312 2.8776 0.00000 313 2.9108 0.00000 314 2.9670 0.00000 315 3.0563 0.00000 316 3.0608 0.00000 317 3.1422 0.00000 318 3.1733 0.00000 319 3.1903 0.00000 320 3.1975 0.00000 321 3.2925 0.00000 322 3.2956 0.00000 323 3.3411 0.00000 324 3.3802 0.00000 325 3.4219 0.00000 326 3.4293 0.00000 327 3.5061 0.00000 328 3.5114 0.00000 329 3.5504 0.00000 330 3.5546 0.00000 331 3.6148 0.00000 332 3.6750 0.00000 333 3.6761 0.00000 334 3.7296 0.00000 335 3.7325 0.00000 336 3.7645 0.00000 337 3.7935 0.00000 338 3.8386 0.00000 339 3.8861 0.00000 340 3.8917 0.00000 341 3.9455 0.00000 342 3.9461 0.00000 343 3.9844 0.00000 344 4.0184 0.00000 345 4.0300 0.00000 346 4.0472 0.00000 347 4.0579 0.00000 348 4.0917 0.00000 349 4.1280 0.00000 350 4.1473 0.00000 351 4.1762 0.00000 352 4.1831 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7969 2.00000 2 -33.2999 2.00000 3 -33.2094 2.00000 4 -33.2094 2.00000 5 -32.6372 2.00000 6 -32.5313 2.00000 7 -32.3249 2.00000 8 -32.3244 2.00000 9 -27.5076 2.00000 10 -27.5005 2.00000 11 -27.1001 2.00000 12 -27.0918 2.00000 13 -25.5914 2.00000 14 -25.5851 2.00000 15 -25.4549 2.00000 16 -25.4492 2.00000 17 -25.0009 2.00000 18 -24.9990 2.00000 19 -24.7911 2.00000 20 -24.7880 2.00000 21 -24.7564 2.00000 22 -24.7546 2.00000 23 -24.5019 2.00000 24 -24.5002 2.00000 25 -24.2602 2.00000 26 -24.1098 2.00000 27 -23.7472 2.00000 28 -23.7173 2.00000 29 -23.6788 2.00000 30 -23.6627 2.00000 31 -23.4028 2.00000 32 -23.3492 2.00000 33 -23.3371 2.00000 34 -23.3093 2.00000 35 -23.3077 2.00000 36 -23.2613 2.00000 37 -23.1935 2.00000 38 -23.1780 2.00000 39 -23.1093 2.00000 40 -23.1030 2.00000 41 -23.0209 2.00000 42 -22.9612 2.00000 43 -22.9035 2.00000 44 -22.8857 2.00000 45 -22.8373 2.00000 46 -22.7606 2.00000 47 -22.7560 2.00000 48 -22.7403 2.00000 49 -22.7341 2.00000 50 -22.3869 2.00000 51 -21.5182 2.00000 52 -21.5070 2.00000 53 -21.4193 2.00000 54 -21.4175 2.00000 55 -21.3871 2.00000 56 -21.3625 2.00000 57 -21.3400 2.00000 58 -21.3253 2.00000 59 -21.2726 2.00000 60 -21.2625 2.00000 61 -21.2427 2.00000 62 -21.2282 2.00000 63 -17.9901 2.00000 64 -17.8889 2.00000 65 -17.8208 2.00000 66 -17.7687 2.00000 67 -17.7601 2.00000 68 -17.6824 2.00000 69 -17.6450 2.00000 70 -17.3151 2.00000 71 -17.2359 2.00000 72 -17.1435 2.00000 73 -17.1396 2.00000 74 -16.8265 2.00000 75 -16.7795 2.00000 76 -16.7528 2.00000 77 -16.7264 2.00000 78 -16.7118 2.00000 79 -16.7050 2.00000 80 -16.6382 2.00000 81 -16.6372 2.00000 82 -16.5599 2.00000 83 -16.1627 2.00000 84 -16.1532 2.00000 85 -16.0671 2.00000 86 -16.0643 2.00000 87 -16.0325 2.00000 88 -16.0133 2.00000 89 -15.8860 2.00000 90 -15.8697 2.00000 91 -15.8477 2.00000 92 -15.8371 2.00000 93 -15.8293 2.00000 94 -15.8236 2.00000 95 -13.4243 2.00000 96 -13.2679 2.00000 97 -13.1910 2.00000 98 -13.1237 2.00000 99 -13.0563 2.00000 100 -12.8995 2.00000 101 -12.6463 2.00000 102 -12.5547 2.00000 103 -12.4059 2.00000 104 -12.3573 2.00000 105 -12.2377 2.00000 106 -12.2203 2.00000 107 -12.1935 2.00000 108 -12.0460 2.00000 109 -11.8786 2.00000 110 -11.8613 2.00000 111 -11.7585 2.00000 112 -11.6629 2.00000 113 -11.6316 2.00000 114 -11.5281 2.00000 115 -11.5242 2.00000 116 -11.3308 2.00000 117 -11.3239 2.00000 118 -11.1940 2.00000 119 -11.1005 2.00000 120 -11.0616 2.00000 121 -10.9339 2.00000 122 -10.9109 2.00000 123 -10.9087 2.00000 124 -10.8495 2.00000 125 -10.7990 2.00000 126 -10.7915 2.00000 127 -10.7438 2.00000 128 -10.6542 2.00000 129 -10.5751 2.00000 130 -10.5666 2.00000 131 -10.4376 2.00000 132 -10.4150 2.00000 133 -10.3770 2.00000 134 -10.1675 2.00000 135 -10.1538 2.00000 136 -10.0910 2.00000 137 -10.0848 2.00000 138 -10.0460 2.00000 139 -9.9647 2.00000 140 -9.9155 2.00000 141 -9.7122 2.00000 142 -9.6791 2.00000 143 -9.5630 2.00000 144 -9.4212 2.00000 145 -9.4116 2.00000 146 -9.3507 2.00000 147 -9.3269 2.00000 148 -9.2794 2.00000 149 -9.1426 2.00000 150 -9.0420 2.00000 151 -8.9877 2.00000 152 -8.9534 2.00000 153 -8.8921 2.00000 154 -8.6777 2.00000 155 -8.4487 2.00000 156 -8.4107 2.00000 157 -8.3701 2.00000 158 -8.3040 2.00000 159 -8.2123 2.00000 160 -8.1666 2.00000 161 -7.9941 2.00000 162 -7.9914 2.00000 163 -7.9645 2.00000 164 -7.9607 2.00000 165 -7.9192 2.00000 166 -7.8386 2.00000 167 -7.7682 2.00000 168 -7.7611 2.00000 169 -7.7313 2.00000 170 -7.6486 2.00000 171 -7.6427 2.00000 172 -7.5705 2.00000 173 -7.4953 2.00000 174 -7.4865 2.00000 175 -7.4727 2.00000 176 -7.4087 2.00000 177 -7.3899 2.00000 178 -7.2818 2.00000 179 -7.2346 2.00000 180 -7.2151 2.00000 181 -7.1709 2.00000 182 -7.1536 2.00000 183 -7.1181 2.00000 184 -7.0808 2.00000 185 -7.0561 2.00000 186 -7.0466 2.00000 187 -7.0248 2.00000 188 -6.9380 2.00000 189 -6.9353 2.00000 190 -6.8860 2.00000 191 -6.8842 2.00000 192 -6.8209 2.00000 193 -6.8182 2.00000 194 -6.7160 2.00000 195 -6.7147 2.00000 196 -6.6878 2.00000 197 -6.6645 2.00000 198 -6.5287 2.00000 199 -6.4449 2.00000 200 -6.4155 2.00000 201 -6.3575 2.00000 202 -6.3047 2.00000 203 -6.2770 2.00000 204 -6.2200 2.00000 205 -6.1877 2.00000 206 -6.1474 2.00000 207 -6.1096 2.00000 208 -6.0767 2.00000 209 -6.0480 2.00000 210 -6.0480 2.00000 211 -6.0264 2.00000 212 -6.0246 2.00000 213 -6.0138 2.00000 214 -5.9999 2.00000 215 -5.9886 2.00000 216 -5.9877 2.00000 217 -5.9722 2.00000 218 -5.9531 2.00000 219 -5.9125 2.00000 220 -5.9118 2.00000 221 -5.8659 2.00000 222 -5.8600 2.00000 223 -5.8495 2.00000 224 -5.8052 2.00000 225 -5.7932 2.00000 226 -5.7791 2.00000 227 -5.7592 2.00000 228 -5.7460 2.00000 229 -5.7006 2.00000 230 -5.6874 2.00000 231 -5.6784 2.00000 232 -5.6279 2.00000 233 -5.6160 2.00000 234 -5.5030 2.00000 235 -5.4948 2.00000 236 -5.4607 2.00000 237 -5.4063 2.00000 238 -5.3426 2.00000 239 -5.2811 2.00000 240 -5.2738 2.00000 241 -5.2021 2.00000 242 -5.1980 2.00000 243 -5.1714 2.00000 244 -5.1548 2.00000 245 -5.1526 2.00000 246 -5.1213 2.00000 247 -5.1197 2.00000 248 -5.1013 2.00000 249 -5.0832 2.00000 250 -5.0523 2.00000 251 -5.0514 2.00000 252 -5.0169 2.00000 253 -5.0161 2.00000 254 -4.9637 2.00000 255 -4.9266 2.00000 256 -4.9197 2.00000 257 -4.8812 2.00000 258 -4.8785 2.00000 259 -4.8228 2.00000 260 -4.7954 2.00000 261 -4.7723 2.00000 262 -4.7490 2.00000 263 -4.7295 2.00000 264 -4.7082 2.00000 265 -4.6884 2.00000 266 -4.5737 2.00000 267 -4.4575 2.00000 268 -4.3186 2.00000 269 -3.8755 2.00000 270 -3.7111 2.00000 271 -3.6455 2.00000 272 -3.5067 2.00000 273 -3.1649 2.00000 274 -3.1066 2.00000 275 -3.1040 2.00000 276 -3.0815 2.00000 277 -3.0123 2.00000 278 -2.9389 2.00000 279 -2.9375 2.00000 280 -2.9138 2.00000 281 -0.0671 0.00000 282 -0.0368 0.00000 283 0.5475 0.00000 284 0.7226 0.00000 285 0.7543 0.00000 286 0.9046 0.00000 287 0.9281 0.00000 288 1.2257 0.00000 289 1.6205 0.00000 290 1.7096 0.00000 291 1.7301 0.00000 292 1.7766 0.00000 293 1.8702 0.00000 294 1.8991 0.00000 295 1.9849 0.00000 296 2.0843 0.00000 297 2.1254 0.00000 298 2.1491 0.00000 299 2.2317 0.00000 300 2.3521 0.00000 301 2.3766 0.00000 302 2.4279 0.00000 303 2.5162 0.00000 304 2.5664 0.00000 305 2.5883 0.00000 306 2.6375 0.00000 307 2.6920 0.00000 308 2.7000 0.00000 309 2.7772 0.00000 310 2.8014 0.00000 311 2.8362 0.00000 312 2.8964 0.00000 313 2.9236 0.00000 314 3.0028 0.00000 315 3.0354 0.00000 316 3.0902 0.00000 317 3.1702 0.00000 318 3.1769 0.00000 319 3.2197 0.00000 320 3.2358 0.00000 321 3.2382 0.00000 322 3.2579 0.00000 323 3.2827 0.00000 324 3.3606 0.00000 325 3.3961 0.00000 326 3.4297 0.00000 327 3.4587 0.00000 328 3.4832 0.00000 329 3.5321 0.00000 330 3.5915 0.00000 331 3.6075 0.00000 332 3.6479 0.00000 333 3.6670 0.00000 334 3.7325 0.00000 335 3.7561 0.00000 336 3.7585 0.00000 337 3.7807 0.00000 338 3.8032 0.00000 339 3.8092 0.00000 340 3.8207 0.00000 341 3.8738 0.00000 342 3.9098 0.00000 343 3.9102 0.00000 344 3.9425 0.00000 345 3.9743 0.00000 346 4.0545 0.00000 347 4.0578 0.00000 348 4.0844 0.00000 349 4.1142 0.00000 350 4.1195 0.00000 351 4.1686 0.00000 352 4.1739 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.522 -1.094 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.094 -1.336 0.000 0.003 -0.002 0.000 0.003 -0.001 0.000 0.000 -18.261 -0.000 0.000 -17.962 -0.000 0.000 0.001 0.003 -0.000 -18.267 0.007 -0.000 -17.967 0.007 -0.001 -0.002 0.000 0.007 -18.259 0.000 0.007 -17.959 0.000 0.000 -17.962 -0.000 0.000 -17.660 -0.000 0.000 0.001 0.003 -0.000 -17.967 0.007 -0.000 -17.665 0.007 -0.001 -0.001 0.000 0.007 -17.959 0.000 0.007 -17.658 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.000 -0.000 0.002 0.000 0.000 0.002 0.000 0.000 -0.003 -0.001 0.000 0.003 0.001 0.000 0.003 0.001 0.006 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.021 0.000 -0.048 0.021 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.195 0.000 -0.224 0.090 0.000 0.190 -0.076 0.000 0.000 -0.009 0.008 0.000 0.000 0.000 3.156 0.000 0.000 -1.143 0.000 0.000 0.056 -0.041 0.000 0.000 0.000 0.047 -0.224 0.000 2.590 0.368 0.000 -0.645 -0.296 0.000 0.000 -0.037 0.005 0.008 -0.021 0.090 0.000 0.368 3.162 0.000 -0.296 -1.130 0.000 0.000 -0.016 -0.026 -0.025 0.000 0.000 -1.143 0.000 0.000 1.140 0.000 0.000 -0.049 0.033 0.000 0.000 0.000 -0.048 0.190 0.000 -0.645 -0.296 0.000 0.710 0.226 0.000 0.000 0.029 -0.003 -0.007 0.021 -0.076 0.000 -0.296 -1.130 0.000 0.226 1.109 0.000 0.000 0.013 0.020 0.024 0.000 0.000 0.056 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.041 0.000 0.000 0.033 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.009 0.000 -0.037 -0.016 0.000 0.029 0.013 0.000 0.000 0.005 -0.001 -0.001 -0.004 0.008 0.000 0.005 -0.026 0.000 -0.003 0.020 0.000 0.000 -0.001 0.002 0.001 -0.001 0.000 0.000 0.008 -0.025 0.000 -0.007 0.024 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130464 Edisp (eV): -9.53165 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127399.64489126735.09153************ -0.00000 0.00000 715.04223 Hartree136410.28226136426.48675************ 0.00000 -0.00000 442.96224 E(xc) -2505.62852 -2509.45340 -2506.60995 0.00000 0.00000 2.15011 Local ************************254703.67558 -0.00000 -0.00000 -1107.80953 n-local -683.16360 -691.91264 -680.70893 0.00000 -0.00000 -2.79010 augment 154.52339 170.06248 155.93255 0.00000 -0.00000 -2.66014 Kinetic 10156.61650 10374.60823 10177.95206 -0.00000 0.00000 -47.31566 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.72228 -11.19174 -8.36140 -0.00000 0.00000 0.40608 ------------------------------------------------------------------------------------- Total -5.45423 -5.56567 -3.61193 0.00000 0.00000 -0.01477 in kB -2.26738 -2.31370 -1.50152 0.00000 0.00000 -0.00614 external pressure = -2.03 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.603E+02 -.521E-11 0.134E+04 0.597E+02 0.499E-12 -.134E+04 0.587E+00 0.000E+00 -.136E+01 0.897E-03 -.263E-11 0.283E-04 -.520E+02 -.368E-12 0.874E+03 0.515E+02 0.238E-11 -.871E+03 0.560E+00 0.000E+00 -.318E+01 -.111E-02 -.474E-11 -.289E-02 0.862E+02 -.658E+02 0.665E+03 -.864E+02 0.653E+02 -.663E+03 0.103E+00 0.435E+00 -.239E+01 0.182E-02 0.443E-03 -.437E-02 0.862E+02 0.658E+02 0.665E+03 -.864E+02 -.653E+02 -.663E+03 0.103E+00 -.435E+00 -.239E+01 0.182E-02 -.443E-03 -.437E-02 -.821E+02 -.156E-11 0.775E+03 0.817E+02 -.809E-12 -.774E+03 0.330E+00 0.000E+00 -.622E+00 -.702E-03 0.311E-11 -.445E-03 -.611E+02 -.197E-11 0.134E+04 0.598E+02 -.870E-13 -.134E+04 0.131E+01 0.000E+00 -.254E+01 -.204E-03 0.169E-11 -.114E-02 -.599E+01 -.439E+02 0.135E+04 0.713E+01 0.444E+02 -.135E+04 -.105E+01 -.446E+00 -.307E+01 -.287E-02 -.416E-03 -.102E-02 -.599E+01 0.439E+02 0.135E+04 0.713E+01 -.444E+02 -.135E+04 -.105E+01 0.446E+00 -.307E+01 -.287E-02 0.416E-03 -.102E-02 -.448E+01 0.210E+02 0.230E+03 0.420E+01 -.204E+02 -.229E+03 0.291E+00 -.627E+00 -.106E+01 0.289E-03 -.280E-03 -.496E-03 -.448E+01 -.210E+02 0.230E+03 0.420E+01 0.204E+02 -.229E+03 0.291E+00 0.627E+00 -.106E+01 0.289E-03 0.280E-03 -.496E-03 -.142E+02 0.606E+01 -.130E+03 0.142E+02 -.545E+01 0.132E+03 0.930E-01 -.609E+00 -.190E+01 -.726E-03 -.425E-03 -.163E-03 -.142E+02 -.606E+01 -.130E+03 0.142E+02 0.545E+01 0.132E+03 0.930E-01 0.609E+00 -.190E+01 -.726E-03 0.425E-03 -.163E-03 0.113E+02 -.863E-14 -.151E+03 -.116E+02 0.802E-12 0.153E+03 0.312E+00 0.000E+00 -.153E+01 0.334E-03 0.537E-12 -.786E-03 0.551E+01 -.862E-12 -.135E+03 -.512E+01 0.108E-11 0.136E+03 -.391E+00 0.000E+00 -.117E+01 -.583E-03 -.828E-13 0.688E-03 -.837E+00 0.201E+02 -.151E+03 0.564E+00 -.200E+02 0.153E+03 0.266E+00 -.162E+00 -.188E+01 0.362E-03 -.263E-03 0.333E-03 -.837E+00 -.201E+02 -.151E+03 0.564E+00 0.200E+02 0.153E+03 0.266E+00 0.162E+00 -.188E+01 0.362E-03 0.263E-03 0.333E-03 0.589E+01 0.271E+02 0.785E+02 -.613E+01 -.292E+02 -.745E+02 0.253E+00 0.202E+01 -.413E+01 0.271E-03 0.261E-02 -.299E-02 0.589E+01 -.271E+02 0.785E+02 -.613E+01 0.292E+02 -.745E+02 0.253E+00 -.202E+01 -.413E+01 0.271E-03 -.261E-02 -.299E-02 -.340E+01 0.130E+02 0.109E+03 0.471E+01 -.137E+02 -.109E+03 -.128E+01 0.689E+00 -.549E+00 -.212E-02 -.554E-03 -.123E-02 -.340E+01 -.130E+02 0.109E+03 0.471E+01 0.137E+02 -.109E+03 -.128E+01 -.689E+00 -.549E+00 -.212E-02 0.554E-03 -.123E-02 0.224E+02 0.433E+02 -.859E+03 -.208E+02 -.438E+02 0.866E+03 -.159E+01 0.482E+00 -.685E+01 -.120E-03 -.232E-02 0.183E-03 0.224E+02 -.433E+02 -.859E+03 -.208E+02 0.438E+02 0.866E+03 -.159E+01 -.482E+00 -.685E+01 -.120E-03 0.232E-02 0.183E-03 -.847E+01 0.159E+02 -.845E+03 0.927E+01 -.146E+02 0.853E+03 -.834E+00 -.127E+01 -.777E+01 -.176E-02 -.281E-03 0.469E-02 -.847E+01 -.159E+02 -.845E+03 0.927E+01 0.146E+02 0.853E+03 -.834E+00 0.127E+01 -.777E+01 -.176E-02 0.281E-03 0.469E-02 0.114E+02 -.544E-12 0.865E+03 -.113E+02 0.118E-11 -.866E+03 -.160E+00 0.000E+00 0.112E+00 -.212E-02 -.107E-11 -.411E-02 -.621E+02 -.216E-11 0.287E+03 0.622E+02 0.132E-11 -.287E+03 -.113E+00 0.000E+00 -.791E+00 0.565E-04 -.499E-12 -.335E-02 -.490E+02 -.547E+02 0.622E+03 0.494E+02 0.549E+02 -.622E+03 -.334E+00 -.223E+00 -.697E+00 0.174E-03 -.140E-03 -.189E-02 -.490E+02 0.547E+02 0.622E+03 0.494E+02 -.549E+02 -.622E+03 -.334E+00 0.223E+00 -.697E+00 0.174E-03 0.140E-03 -.189E-02 0.130E+02 0.636E-12 0.100E+04 -.125E+02 -.366E-12 -.100E+04 -.619E+00 0.000E+00 0.568E+00 0.348E-02 0.424E-12 -.432E-02 0.284E+02 0.154E-11 0.110E+04 -.289E+02 -.217E-12 -.110E+04 0.565E+00 0.000E+00 0.637E+00 0.578E-04 0.126E-11 0.101E-02 0.487E+02 -.322E+02 0.110E+04 -.493E+02 0.326E+02 -.110E+04 0.533E+00 -.404E+00 0.102E+01 0.186E-02 0.119E-02 -.292E-02 0.487E+02 0.322E+02 0.110E+04 -.493E+02 -.326E+02 -.110E+04 0.533E+00 0.404E+00 0.102E+01 0.186E-02 -.119E-02 -.292E-02 -.147E+03 -.132E+03 -.143E+03 0.174E+03 0.159E+03 0.161E+03 -.265E+02 -.278E+02 -.184E+02 -.266E-02 0.192E-02 0.167E-03 -.147E+03 0.132E+03 -.143E+03 0.174E+03 -.159E+03 0.161E+03 -.265E+02 0.278E+02 -.184E+02 -.266E-02 -.192E-02 0.167E-03 -.129E+03 0.244E+03 -.301E+02 0.156E+03 -.280E+03 0.359E+02 -.273E+02 0.357E+02 -.582E+01 0.707E-02 -.753E-02 0.576E-03 -.129E+03 -.244E+03 -.301E+02 0.156E+03 0.280E+03 0.359E+02 -.273E+02 -.357E+02 -.582E+01 0.707E-02 0.753E-02 0.576E-03 0.234E+03 0.659E+02 -.131E+03 -.276E+03 -.728E+02 0.147E+03 0.425E+02 0.686E+01 -.160E+02 0.138E-02 0.493E-02 -.639E-02 0.234E+03 -.659E+02 -.131E+03 -.276E+03 0.728E+02 0.147E+03 0.425E+02 -.686E+01 -.160E+02 0.138E-02 -.493E-02 -.639E-02 -.879E+02 -.200E+03 -.837E+02 0.102E+03 0.238E+03 0.951E+02 -.139E+02 -.382E+02 -.115E+02 -.549E-03 0.353E-02 -.396E-02 -.879E+02 0.200E+03 -.837E+02 0.102E+03 -.238E+03 0.951E+02 -.139E+02 0.382E+02 -.115E+02 -.549E-03 -.353E-02 -.396E-02 -.525E+02 0.216E+03 -.553E+02 0.590E+02 -.256E+03 0.663E+02 -.650E+01 0.404E+02 -.110E+02 0.119E-02 0.368E-04 0.574E-02 -.525E+02 -.216E+03 -.553E+02 0.590E+02 0.256E+03 0.663E+02 -.650E+01 -.404E+02 -.110E+02 0.119E-02 -.368E-04 0.574E-02 0.198E+03 -.407E+02 0.109E+02 -.235E+03 0.535E+02 -.373E+01 0.372E+02 -.128E+02 -.715E+01 -.450E-02 -.753E-02 -.467E-02 0.198E+03 0.407E+02 0.109E+02 -.235E+03 -.535E+02 -.373E+01 0.372E+02 0.128E+02 -.715E+01 -.450E-02 0.753E-02 -.467E-02 0.174E+02 -.181E+02 0.611E+03 -.228E+02 0.285E+02 -.643E+03 0.539E+01 -.104E+02 0.329E+02 -.331E-02 0.815E-02 0.234E-02 0.174E+02 0.181E+02 0.611E+03 -.228E+02 -.285E+02 -.643E+03 0.539E+01 0.104E+02 0.329E+02 -.331E-02 -.815E-02 0.234E-02 -.697E+02 0.169E+02 0.654E+03 0.776E+02 -.156E+02 -.695E+03 -.797E+01 -.126E+01 0.413E+02 -.369E-02 0.995E-03 -.694E-02 -.697E+02 -.169E+02 0.654E+03 0.776E+02 0.156E+02 -.695E+03 -.797E+01 0.126E+01 0.413E+02 -.369E-02 -.995E-03 -.694E-02 0.128E+03 0.208E-11 -.170E+03 -.909E+02 0.558E-11 0.185E+03 -.367E+02 0.000E+00 -.150E+02 0.351E-02 -.621E-12 -.309E-02 -.372E+02 0.426E+02 0.631E+03 0.598E+02 -.256E+02 -.637E+03 -.226E+02 -.171E+02 0.615E+01 0.369E-02 0.572E-02 0.439E-02 -.372E+02 -.426E+02 0.631E+03 0.598E+02 0.256E+02 -.637E+03 -.226E+02 0.171E+02 0.615E+01 0.369E-02 -.572E-02 0.439E-02 -.188E+03 -.113E+03 -.224E+03 0.211E+03 0.110E+03 0.261E+03 -.227E+02 0.234E+01 -.365E+02 -.378E-02 0.247E-02 -.310E-02 -.188E+03 0.113E+03 -.224E+03 0.211E+03 -.110E+03 0.261E+03 -.227E+02 -.234E+01 -.365E+02 -.378E-02 -.247E-02 -.310E-02 -.157E+02 0.158E+03 -.307E+03 -.135E+02 -.151E+03 0.332E+03 0.292E+02 -.684E+01 -.249E+02 -.599E-02 -.129E-02 -.178E-02 -.157E+02 -.158E+03 -.307E+03 -.135E+02 0.151E+03 0.332E+03 0.292E+02 0.684E+01 -.249E+02 -.599E-02 0.129E-02 -.178E-02 0.487E+02 0.675E+02 0.539E+03 -.589E+02 -.428E+02 -.555E+03 0.102E+02 -.248E+02 0.160E+02 -.362E-02 -.218E-02 -.780E-02 0.487E+02 -.675E+02 0.539E+03 -.589E+02 0.428E+02 -.555E+03 0.102E+02 0.248E+02 0.160E+02 -.362E-02 0.218E-02 -.780E-02 0.722E+02 -.250E+03 -.646E+03 -.822E+02 0.285E+03 0.634E+03 0.100E+02 -.343E+02 0.119E+02 0.747E-03 -.755E-02 0.372E-02 0.722E+02 0.250E+03 -.646E+03 -.822E+02 -.285E+03 0.634E+03 0.100E+02 0.343E+02 0.119E+02 0.747E-03 0.755E-02 0.372E-02 0.134E+03 0.287E+03 -.751E+03 -.150E+03 -.321E+03 0.745E+03 0.161E+02 0.336E+02 0.606E+01 0.294E-02 0.182E-02 -.336E-02 0.134E+03 -.287E+03 -.751E+03 -.150E+03 0.321E+03 0.745E+03 0.161E+02 -.336E+02 0.606E+01 0.294E-02 -.182E-02 -.336E-02 -.263E+03 0.220E+02 -.655E+03 0.299E+03 -.171E+02 0.642E+03 -.361E+02 -.493E+01 0.133E+02 -.492E-02 -.512E-02 -.388E-02 -.263E+03 -.220E+02 -.655E+03 0.299E+03 0.171E+02 0.642E+03 -.361E+02 0.493E+01 0.133E+02 -.492E-02 0.512E-02 -.388E-02 0.187E+03 -.196E+03 -.718E+03 -.208E+03 0.224E+03 0.710E+03 0.210E+02 -.277E+02 0.860E+01 0.930E-03 -.241E-02 0.144E-02 0.187E+03 0.196E+03 -.718E+03 -.208E+03 -.224E+03 0.710E+03 0.210E+02 0.277E+02 0.860E+01 0.930E-03 0.241E-02 0.144E-02 0.130E+03 0.220E+03 -.657E+03 -.147E+03 -.247E+03 0.646E+03 0.168E+02 0.264E+02 0.112E+02 -.127E-02 -.193E-02 0.636E-02 0.130E+03 -.220E+03 -.657E+03 -.147E+03 0.247E+03 0.646E+03 0.168E+02 -.264E+02 0.112E+02 -.127E-02 0.193E-02 0.636E-02 -.280E+03 0.572E+02 -.751E+03 0.320E+03 -.646E+02 0.746E+03 -.402E+02 0.745E+01 0.475E+01 -.466E-02 0.404E-02 0.417E-02 -.280E+03 -.572E+02 -.751E+03 0.320E+03 0.646E+02 0.746E+03 -.402E+02 -.745E+01 0.475E+01 -.466E-02 -.404E-02 0.417E-02 0.180E+01 0.487E+02 -.125E+04 0.262E+01 -.472E+02 0.131E+04 -.443E+01 -.142E+01 -.531E+02 0.143E-02 -.560E-02 0.717E-02 0.180E+01 -.487E+02 -.125E+04 0.262E+01 0.472E+02 0.131E+04 -.443E+01 0.142E+01 -.531E+02 0.143E-02 0.560E-02 0.717E-02 0.350E+02 0.204E+02 -.125E+04 -.427E+02 -.213E+02 0.130E+04 0.771E+01 0.859E+00 -.536E+02 -.217E-02 0.466E-02 0.123E-01 0.350E+02 -.204E+02 -.125E+04 -.427E+02 0.213E+02 0.130E+04 0.771E+01 -.859E+00 -.536E+02 -.217E-02 -.466E-02 0.123E-01 -.126E+03 0.365E-11 -.583E+03 0.950E+02 0.102E-11 0.565E+03 0.315E+02 0.000E+00 0.179E+02 -.404E-02 0.100E-11 0.152E-01 0.138E+03 0.751E-12 -.260E+03 -.103E+03 -.971E-12 0.268E+03 -.356E+02 0.000E+00 -.828E+01 0.142E-02 0.136E-11 -.378E-02 -.148E+03 0.181E-11 -.569E+03 0.118E+03 -.627E-12 0.558E+03 0.303E+02 0.000E+00 0.112E+02 -.228E-02 0.145E-11 -.641E-02 -.126E+01 -.646E+02 0.901E+03 -.691E+01 0.969E+02 -.907E+03 0.818E+01 -.323E+02 0.575E+01 0.982E-03 0.631E-03 0.209E-02 -.126E+01 0.646E+02 0.901E+03 -.691E+01 -.969E+02 -.907E+03 0.818E+01 0.323E+02 0.575E+01 0.982E-03 -.631E-03 0.209E-02 0.122E+03 -.130E+03 -.567E+03 -.121E+03 0.129E+03 0.528E+03 -.112E+01 0.110E+01 0.383E+02 0.192E-02 0.313E-02 0.576E-02 0.122E+03 0.130E+03 -.567E+03 -.121E+03 -.129E+03 0.528E+03 -.112E+01 -.110E+01 0.383E+02 0.192E-02 -.313E-02 0.576E-02 0.100E+03 0.165E+03 -.547E+03 -.108E+03 -.166E+03 0.512E+03 0.809E+01 0.108E+01 0.353E+02 -.358E-03 -.191E-02 -.228E-02 0.100E+03 -.165E+03 -.547E+03 -.108E+03 0.166E+03 0.512E+03 0.809E+01 -.108E+01 0.353E+02 -.358E-03 0.191E-02 -.228E-02 0.154E+02 0.617E+01 0.861E+03 0.548E+01 0.361E+01 -.837E+03 -.208E+02 -.976E+01 -.240E+02 0.708E-02 -.407E-03 -.415E-02 0.154E+02 -.617E+01 0.861E+03 0.548E+01 -.361E+01 -.837E+03 -.208E+02 0.976E+01 -.240E+02 0.708E-02 0.407E-03 -.415E-02 0.614E+02 -.149E-11 0.273E+03 -.384E+02 -.244E-12 -.241E+03 -.229E+02 0.000E+00 -.321E+02 0.730E-02 0.206E-11 -.467E-02 -.136E+03 -.565E-13 -.950E+03 0.141E+03 -.366E-12 0.911E+03 -.551E+01 0.000E+00 0.394E+02 0.211E-01 0.233E-13 0.203E-02 0.421E+02 -.178E-12 0.869E+02 -.441E+02 0.101E-11 -.952E+02 0.193E+01 0.000E+00 0.827E+01 0.267E-03 -.132E-12 -.504E-04 0.891E+02 -.170E-12 -.937E+02 -.961E+02 0.530E-12 0.984E+02 0.704E+01 0.000E+00 -.473E+01 0.107E-03 -.192E-12 -.455E-04 0.540E+02 0.925E+01 0.149E+03 -.599E+02 -.939E+01 -.153E+03 0.584E+01 0.120E+00 0.371E+01 0.237E-03 0.195E-03 -.788E-04 0.540E+02 -.925E+01 0.149E+03 -.599E+02 0.939E+01 -.153E+03 0.584E+01 -.120E+00 0.371E+01 0.237E-03 -.195E-03 -.788E-04 -.963E+00 0.526E+02 0.311E+02 0.771E+00 -.579E+02 -.259E+02 0.168E+00 0.521E+01 -.520E+01 0.318E-03 0.391E-03 -.128E-03 -.963E+00 -.526E+02 0.311E+02 0.771E+00 0.579E+02 -.259E+02 0.168E+00 -.521E+01 -.520E+01 0.318E-03 -.391E-03 -.128E-03 -.416E+02 -.662E+01 0.732E+02 0.443E+02 0.495E+01 -.808E+02 -.269E+01 0.171E+01 0.758E+01 -.411E-03 0.264E-03 -.444E-03 -.416E+02 0.662E+01 0.732E+02 0.443E+02 -.495E+01 -.808E+02 -.269E+01 -.171E+01 0.758E+01 -.411E-03 -.264E-03 -.444E-03 0.203E+02 -.447E+02 -.192E+02 -.273E+02 0.480E+02 0.187E+02 0.706E+01 -.339E+01 0.486E+00 -.378E-03 0.155E-03 -.413E-03 0.203E+02 0.447E+02 -.192E+02 -.273E+02 -.480E+02 0.187E+02 0.706E+01 0.339E+01 0.486E+00 -.378E-03 -.155E-03 -.413E-03 -.623E+02 0.262E+02 -.694E+02 0.700E+02 -.251E+02 0.715E+02 -.771E+01 -.113E+01 -.201E+01 0.384E-03 -.313E-04 -.895E-04 -.623E+02 -.262E+02 -.694E+02 0.700E+02 0.251E+02 0.715E+02 -.771E+01 0.113E+01 -.201E+01 0.384E-03 0.313E-04 -.895E-04 -.591E+01 0.507E+02 0.535E+02 0.542E+01 -.544E+02 -.609E+02 0.513E+00 0.372E+01 0.737E+01 -.313E-03 0.289E-04 -.368E-04 -.591E+01 -.507E+02 0.535E+02 0.542E+01 0.544E+02 -.609E+02 0.513E+00 -.372E+01 0.737E+01 -.313E-03 -.289E-04 -.368E-04 0.843E+01 0.886E+02 0.974E+02 -.848E+01 -.965E+02 -.987E+02 0.675E-01 0.787E+01 0.132E+01 -.280E-03 0.296E-03 -.504E-03 0.843E+01 -.886E+02 0.974E+02 -.848E+01 0.965E+02 -.987E+02 0.675E-01 -.787E+01 0.132E+01 -.280E-03 -.296E-03 -.504E-03 -.152E+02 0.256E+01 0.138E+02 0.187E+02 -.134E+01 -.777E+01 -.349E+01 -.124E+01 -.599E+01 -.223E-03 -.202E-03 -.255E-03 -.152E+02 -.256E+01 0.138E+02 0.187E+02 0.134E+01 -.777E+01 -.349E+01 0.124E+01 -.599E+01 -.223E-03 0.202E-03 -.255E-03 -.363E+02 -.529E-12 -.217E+03 0.373E+02 0.112E-12 0.226E+03 -.912E+00 0.000E+00 -.848E+01 -.642E-03 0.700E-13 0.816E-03 -.929E+02 -.499E-12 -.526E+02 0.101E+03 0.159E-12 0.490E+02 -.772E+01 0.000E+00 0.366E+01 0.336E-03 -.600E-13 0.951E-03 0.440E+02 0.177E-14 0.525E+02 -.469E+02 -.146E-12 -.601E+02 0.279E+01 0.000E+00 0.761E+01 0.535E-03 0.248E-12 -.385E-03 -.392E+02 -.439E-12 -.180E+03 0.400E+02 -.109E-12 0.187E+03 -.780E+00 0.000E+00 -.696E+01 0.419E-03 0.111E-12 -.155E-03 0.931E+02 -.333E-12 -.116E+03 -.998E+02 -.114E-12 0.121E+03 0.664E+01 0.000E+00 -.526E+01 0.624E-04 0.367E-13 -.249E-03 -.106E+03 -.324E-12 -.560E+02 0.114E+03 -.485E-13 0.525E+02 -.774E+01 0.000E+00 0.351E+01 -.207E-03 0.213E-12 -.547E-03 -.506E+02 0.220E+02 0.967E+02 0.557E+02 -.243E+02 -.930E+02 -.508E+01 0.234E+01 -.381E+01 -.232E-03 0.172E-03 -.162E-03 -.506E+02 -.220E+02 0.967E+02 0.557E+02 0.243E+02 -.930E+02 -.508E+01 -.234E+01 -.381E+01 -.232E-03 -.172E-03 -.162E-03 0.201E+02 0.491E+02 0.193E+03 -.222E+02 -.552E+02 -.197E+03 0.210E+01 0.611E+01 0.398E+01 0.379E-05 -.106E-03 0.774E-04 0.201E+02 -.491E+02 0.193E+03 -.222E+02 0.552E+02 -.197E+03 0.210E+01 -.611E+01 0.398E+01 0.379E-05 0.106E-03 0.774E-04 0.626E+02 -.194E+02 -.164E+03 -.693E+02 0.175E+02 0.168E+03 0.669E+01 0.189E+01 -.427E+01 0.198E-03 0.162E-03 0.636E-03 0.626E+02 0.194E+02 -.164E+03 -.693E+02 -.175E+02 0.168E+03 0.669E+01 -.189E+01 -.427E+01 0.198E-03 -.162E-03 0.636E-03 -.916E+01 -.469E+02 -.163E+03 0.148E+02 0.503E+02 0.167E+03 -.569E+01 -.345E+01 -.394E+01 0.621E-04 0.492E-04 0.321E-03 -.916E+01 0.469E+02 -.163E+03 0.148E+02 -.503E+02 0.167E+03 -.569E+01 0.345E+01 -.394E+01 0.621E-04 -.492E-04 0.321E-03 0.431E+02 0.151E+02 -.192E+03 -.475E+02 -.124E+02 0.198E+03 0.440E+01 -.267E+01 -.637E+01 0.560E-04 -.153E-03 0.626E-04 0.431E+02 -.151E+02 -.192E+03 -.475E+02 0.124E+02 0.198E+03 0.440E+01 0.267E+01 -.637E+01 0.560E-04 0.153E-03 0.626E-04 -.116E+02 0.500E+02 -.132E+03 0.172E+02 -.532E+02 0.134E+03 -.559E+01 0.319E+01 -.207E+01 -.887E-04 -.303E-03 0.256E-03 -.116E+02 -.500E+02 -.132E+03 0.172E+02 0.532E+02 0.134E+03 -.559E+01 -.319E+01 -.207E+01 -.887E-04 0.303E-03 0.256E-03 0.177E+02 0.696E+02 0.167E+03 -.190E+02 -.772E+02 -.169E+03 0.127E+01 0.757E+01 0.168E+01 0.526E-03 -.533E-04 -.338E-03 0.177E+02 -.696E+02 0.167E+03 -.190E+02 0.772E+02 -.169E+03 0.127E+01 -.757E+01 0.168E+01 0.526E-03 0.533E-04 -.338E-03 0.456E+02 -.368E+02 0.198E+03 -.501E+02 0.417E+02 -.202E+03 0.439E+01 -.489E+01 0.437E+01 0.566E-03 -.455E-04 -.337E-03 0.456E+02 0.368E+02 0.198E+03 -.501E+02 -.417E+02 -.202E+03 0.439E+01 0.489E+01 0.437E+01 0.566E-03 0.455E-04 -.337E-03 -.170E+02 0.166E-12 0.146E+03 0.198E+02 -.603E-13 -.153E+03 -.277E+01 0.000E+00 0.678E+01 0.457E-03 0.166E-12 0.534E-04 0.660E+02 -.212E-12 -.204E+03 -.737E+02 -.547E-13 0.208E+03 0.766E+01 0.000E+00 -.368E+01 0.872E-03 0.735E-13 0.952E-03 0.848E+02 -.375E-12 0.518E+02 -.931E+02 0.472E-13 -.524E+02 0.823E+01 0.000E+00 0.561E+00 -.825E-04 0.303E-12 -.566E-03 -.794E+02 0.290E-12 -.212E+03 0.856E+02 -.368E-13 0.218E+03 -.619E+01 0.000E+00 -.586E+01 0.153E-02 -.323E-13 -.482E-03 ----------------------------------------------------------------------------------------------- 0.664E+02 -.430E-10 0.127E+03 0.853E-13 -.375E-12 0.122E-10 -.664E+02 0.000E+00 -.127E+03 0.168E-02 0.166E-10 -.225E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.95576 8.02780 1.52575 0.005820 0.000000 -0.001259 4.46380 8.02780 4.07043 0.000832 0.000000 -0.002510 5.58336 13.20656 4.57491 0.002560 -0.002154 0.005729 5.58336 2.84904 4.57491 0.002560 0.002154 0.005729 0.01857 0.00000 4.20048 -0.002378 0.000000 0.000221 3.40516 0.00000 1.34813 0.001339 0.000000 -0.000213 2.87333 4.94993 2.17954 -0.000209 0.001562 -0.000975 2.87333 11.10567 2.17954 -0.000209 -0.001562 -0.000975 8.87475 12.17333 3.26008 0.001652 0.010776 0.008180 8.87475 3.88227 3.26008 0.001652 -0.010776 0.008180 1.40220 12.19890 7.98366 0.006967 -0.000487 0.000676 1.40220 3.85670 7.98366 0.006967 0.000487 0.000676 8.39306 0.00000 8.22817 -0.001358 0.000000 -0.007684 3.45772 8.02780 7.96456 -0.002296 0.000000 -0.005121 6.17553 11.78530 8.21104 0.005826 0.000316 -0.004644 6.17553 4.27030 8.21104 0.005826 -0.000316 -0.004644 8.53650 13.34977 6.15900 -0.000233 0.008170 -0.016301 8.53650 2.70583 6.15900 -0.000233 -0.008170 -0.016301 3.79013 10.75121 5.93751 0.012591 0.003837 0.000309 3.79013 5.30439 5.93751 0.012591 -0.003837 0.000309 8.52270 13.28593 9.90514 0.012300 0.002494 -0.005792 8.52270 2.76967 9.90514 0.012300 -0.002494 -0.005792 3.57348 10.75745 9.81378 -0.000305 0.006001 0.008121 3.57348 5.29815 9.81378 -0.000305 -0.006001 0.008121 1.38215 8.02780 2.77397 -0.000912 0.000000 -0.001080 7.56464 8.02780 4.89709 -0.000316 0.000000 -0.003403 2.75904 14.11713 3.69291 -0.001146 0.001683 0.000293 2.75904 1.93847 3.69291 -0.001146 -0.001683 0.000293 6.44534 0.00000 2.01253 -0.006726 0.000000 0.005404 0.40120 0.00000 1.01681 0.001767 0.000000 0.005657 5.69101 5.71528 1.17196 -0.001573 -0.001654 0.001523 5.69101 10.34032 1.17196 -0.001573 0.001654 0.001523 4.77308 11.63582 6.59964 -0.002936 0.004238 -0.004186 4.77308 4.41978 6.59964 -0.002936 -0.004238 -0.004186 9.50690 12.28305 6.44710 -0.009200 0.003756 0.000197 9.50690 3.77255 6.44710 -0.009200 -0.003756 0.000197 7.19789 13.04348 6.66507 0.001600 -0.007609 0.010321 7.19789 3.01212 6.66507 0.001600 0.007609 0.010321 9.03153 14.68083 6.60966 0.001175 0.001691 0.010707 9.03153 1.37477 6.60966 0.001175 -0.001691 0.010707 3.93977 9.35055 6.38746 -0.001347 -0.004074 -0.004084 3.93977 6.70505 6.38746 -0.001347 0.004074 -0.004084 2.39152 11.24615 6.19284 -0.008605 0.008761 0.005107 2.39152 4.80945 6.19284 -0.008605 -0.008761 0.005107 8.42210 13.47487 4.63152 0.010231 -0.013079 -0.008192 8.42210 2.58073 4.63152 0.010231 0.013079 -0.008192 4.03917 10.78612 4.45864 0.001888 -0.002205 -0.001496 4.03917 5.26948 4.45864 0.001888 0.002205 -0.001496 1.46832 8.02780 7.13330 -0.003642 0.000000 0.001117 7.81880 10.47820 3.17816 0.013996 0.002647 0.003976 7.81880 5.57740 3.17816 0.013996 -0.002647 0.003976 2.09212 14.03588 7.11133 -0.001883 0.000978 0.000342 2.09212 2.01972 7.11133 -0.001883 -0.000978 0.000342 7.34297 10.12295 7.51629 -0.001385 0.001366 -0.000902 7.34297 5.93265 7.51629 -0.001385 -0.001366 -0.000902 0.80859 10.99742 4.01127 -0.007603 -0.002107 -0.011023 0.80859 5.05818 4.01127 -0.007603 0.002107 -0.011023 2.98588 11.99295 9.15995 -0.000750 -0.002371 0.002458 2.98588 4.06265 9.15995 -0.000750 0.002371 0.002458 7.75032 12.06985 9.43957 -0.006325 -0.009593 0.007319 7.75032 3.98575 9.43957 -0.006325 0.009593 0.007319 0.24566 13.24521 9.21304 -0.000047 0.005700 0.012345 0.24566 2.81039 9.21304 -0.000047 -0.005700 0.012345 7.77332 14.50720 9.37519 -0.001377 0.004765 0.005630 7.77332 1.54840 9.37519 -0.001377 -0.004765 0.005630 2.85788 9.56786 9.14220 -0.000620 -0.001749 0.001938 2.85788 6.48774 9.14220 -0.000620 0.001749 0.001938 5.01062 10.70208 9.42600 0.000944 -0.005091 -0.001291 5.01062 5.35352 9.42600 0.000944 0.005091 -0.001291 8.64106 13.33522 11.33969 -0.002725 0.000325 -0.012834 8.64106 2.72038 11.33969 -0.002725 -0.000325 -0.012834 3.36565 10.73408 11.23495 -0.002648 -0.002000 -0.006941 3.36565 5.32152 11.23495 -0.002648 0.002000 -0.006941 5.36130 8.02780 8.66263 0.000833 0.000000 -0.004404 6.51067 0.00000 7.33196 0.005837 0.000000 0.002687 0.74242 0.00000 8.82406 -0.013496 0.000000 -0.022408 0.58132 2.95741 2.00373 -0.001500 0.002097 -0.001290 0.58132 13.09819 2.00373 -0.001500 -0.002097 -0.001290 5.28390 13.61284 8.70934 0.000425 0.005185 0.013231 5.28390 2.44276 8.70934 0.000425 -0.005185 0.013231 0.43341 10.39749 8.63957 -0.004916 0.000825 0.007326 0.43341 5.65811 8.63957 -0.004916 -0.000825 0.007326 7.27662 3.11945 2.07807 0.007337 0.003453 0.013257 7.27662 12.93615 2.07807 0.007337 -0.003453 0.013257 5.32488 0.00000 4.82796 0.001058 0.000000 -0.001449 0.87517 0.00000 11.40545 -0.003258 0.000000 -0.026211 1.22431 8.02780 6.19556 -0.002969 0.000000 0.004367 0.64669 8.02780 7.65264 0.001480 0.000000 -0.002943 6.96432 10.44374 2.64150 -0.012473 -0.004382 -0.012688 6.96432 5.61186 2.64150 -0.012473 0.004382 -0.012688 7.77966 9.76273 3.87423 0.001264 -0.006101 0.003992 7.77966 6.29287 3.87423 0.001264 0.006101 0.003992 2.38728 13.84156 6.19966 0.002395 -0.000996 -0.000205 2.38728 2.21404 6.19966 0.002395 0.000996 -0.000205 1.20247 14.45876 7.01452 0.000215 -0.001062 0.002158 1.20247 1.59684 7.01452 0.000215 0.001062 0.002158 8.29554 10.25050 7.73668 0.004212 -0.003859 0.002838 8.29554 5.80510 7.73668 0.004212 0.003859 0.002838 7.30507 9.69054 6.64293 0.001419 0.001101 -0.001756 7.30507 6.36506 6.64293 0.001419 -0.001101 -0.001756 0.80631 10.02426 3.85777 0.001998 0.003910 0.003165 0.80631 6.03134 3.85777 0.001998 -0.003910 0.003165 1.32009 11.15395 4.87184 0.005321 0.000909 0.005490 1.32009 4.90165 4.87184 0.005321 -0.000909 0.005490 5.48645 8.02780 9.62592 0.005272 0.000000 -0.011403 6.24334 8.02780 8.26160 -0.000137 0.000000 -0.001698 6.15755 0.00000 6.41732 -0.001539 0.000000 0.001726 0.87087 0.00000 9.82510 0.002180 0.000000 0.007436 5.73793 0.00000 7.92066 -0.001620 0.000000 0.002634 1.62607 0.00000 8.42863 0.005852 0.000000 0.003711 1.34020 2.59912 2.57295 -0.002330 -0.002821 -0.001794 1.34020 13.45648 2.57295 -0.002330 0.002821 -0.001794 0.30870 2.14599 1.49174 0.000955 0.001223 0.001203 0.30870 13.90961 1.49174 0.000955 -0.001223 0.001203 4.49605 13.39506 9.25341 0.004239 -0.001278 -0.008170 4.49605 2.66054 9.25341 0.004239 0.001278 -0.008170 5.99670 14.05112 9.24432 -0.008020 -0.003074 -0.005798 5.99670 2.00448 9.24432 -0.008020 0.003074 -0.005798 9.52558 10.71021 9.41851 0.005969 -0.000905 -0.002817 9.52558 5.34539 9.41851 0.005969 0.000905 -0.002817 1.27427 9.92843 8.97044 0.003848 0.000992 -0.000716 1.27427 6.12717 8.97044 0.003848 -0.000992 -0.000716 7.10099 2.17257 1.85093 -0.001513 -0.009039 -0.002424 7.10099 13.88303 1.85093 -0.001513 0.009039 -0.002424 6.71850 3.71391 1.52071 -0.009103 0.006588 -0.007146 6.71850 12.34169 1.52071 -0.009103 -0.006588 -0.007146 5.67867 0.00000 3.89313 -0.002641 0.000000 -0.001089 0.01213 0.00000 11.85139 -0.024362 0.000000 0.007559 4.35132 0.00000 4.73989 -0.007161 0.000000 0.000515 1.56193 0.00000 12.08719 0.001425 0.000000 0.021111 ----------------------------------------------------------------------------------- total drift: -0.021270 -0.000000 -0.002422 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4849625441 eV energy without entropy= -680.4849625441 energy(sigma->0) = -680.48496254 d Force = 0.2047645E-03[ 0.146E-03, 0.263E-03] d Energy = 0.2145973E-03-0.983E-05 d Force =-0.9748126E+00[-0.975E+00,-0.975E+00] d Ewald =-0.9748124E+00-0.253E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000215 1 .order -0.000205 -0.000263 -0.000146 (g-gl).g = 0.120E-02 g.g = 0.118E-02 gl.gl = 0.146E-02 g(Force) = 0.118E-02 g(Stress)= 0.000E+00 ortho =-0.533E-04 gamma = 0.82410 trial = 0.23120 opt step = 0.51936 (harmonic = 0.51936) maximal distance =0.00179547 next E = -680.485044 (d E = -0.00030) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.8958932E-04 (-0.5287158E-02) number of electron 559.9999991 magnetization augmentation part 34.9644697 magnetization free energy = -0.670953221315E+03 energy without entropy= -0.670953221315E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1019677E-03 (-0.1181893E-03) number of electron 559.9999991 magnetization augmentation part 34.9642166 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1411 1.1411 free energy = -0.670953323282E+03 energy without entropy= -0.670953323282E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.5822883E-05 (-0.3582377E-05) number of electron 559.9999991 magnetization augmentation part 34.9642166 magnetization free energy = -0.670953317459E+03 energy without entropy= -0.670953317459E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0973 2 -39.8042 3 -39.5818 4 -39.5818 5 -39.9225 6 -40.5850 7 -40.4875 8 -40.4875 9 -44.2066 10 -44.2066 11 -42.4132 12 -42.4132 13 -42.3432 14 -42.3734 15 -42.3152 16 -42.3152 17 -99.0767 18 -99.0767 19 -98.7260 20 -98.7260 21 -97.1078 22 -97.1078 23 -97.2352 24 -97.2352 25 -98.1477 26 -98.3581 27 -98.1870 28 -98.1870 29 -98.1016 30 -97.5049 31 -98.1227 32 -98.1227 33 -78.2701 34 -78.2701 35 -78.5328 36 -78.5328 37 -78.5145 38 -78.5145 39 -78.6906 40 -78.6906 41 -78.2735 42 -78.2735 43 -78.4079 44 -78.4079 45 -78.9716 46 -78.9716 47 -78.2514 48 -78.2514 49 -79.3938 50 -80.2996 51 -80.2996 52 -78.9257 53 -78.9257 54 -78.9952 55 -78.9952 56 -79.9859 57 -79.9859 58 -77.0413 59 -77.0413 60 -76.8817 61 -76.8817 62 -76.8351 63 -76.8351 64 -76.9904 65 -76.9904 66 -77.2257 67 -77.2257 68 -76.9492 69 -76.9492 70 -76.1901 71 -76.1901 72 -76.3063 73 -76.3063 74 -78.5365 75 -78.6463 76 -77.9759 77 -80.2114 78 -80.2114 79 -78.1320 80 -78.1320 81 -78.5542 82 -78.5542 83 -80.3671 84 -80.3671 85 -79.5848 86 -77.9122 87 -43.4455 88 -43.2272 89 -43.3207 90 -43.3207 91 -43.5282 92 -43.5282 93 -42.7853 94 -42.7853 95 -42.4301 96 -42.4301 97 -42.3730 98 -42.3730 99 -42.8865 100 -42.8865 101 -43.6348 102 -43.6348 103 -42.6505 104 -42.6505 105 -42.3528 106 -42.4890 107 -42.3583 108 -40.8450 109 -42.5893 110 -42.2762 111 -43.2233 112 -43.2233 113 -43.4001 114 -43.4001 115 -41.6958 116 -41.6958 117 -41.4490 118 -41.4490 119 -42.1800 120 -42.1800 121 -41.3603 122 -41.3603 123 -43.6943 124 -43.6943 125 -43.7883 126 -43.7883 127 -42.9160 128 -41.7033 129 -43.4595 130 -42.0016 E-fermi : -2.6562 XC(G=0): -3.8689 alpha+bet : -3.0568 Fermi energy: -2.6561670411 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7976 2.00000 2 -33.2999 2.00000 3 -33.2098 2.00000 4 -33.2098 2.00000 5 -32.6381 2.00000 6 -32.5308 2.00000 7 -32.3244 2.00000 8 -32.3239 2.00000 9 -27.5090 2.00000 10 -27.5018 2.00000 11 -27.0996 2.00000 12 -27.0913 2.00000 13 -25.5921 2.00000 14 -25.5858 2.00000 15 -25.4534 2.00000 16 -25.4478 2.00000 17 -25.0021 2.00000 18 -25.0002 2.00000 19 -24.7928 2.00000 20 -24.7898 2.00000 21 -24.7575 2.00000 22 -24.7557 2.00000 23 -24.5053 2.00000 24 -24.5037 2.00000 25 -24.2596 2.00000 26 -24.1099 2.00000 27 -23.7471 2.00000 28 -23.7171 2.00000 29 -23.6749 2.00000 30 -23.6593 2.00000 31 -23.4042 2.00000 32 -23.3486 2.00000 33 -23.3381 2.00000 34 -23.3099 2.00000 35 -23.3095 2.00000 36 -23.2603 2.00000 37 -23.1956 2.00000 38 -23.1806 2.00000 39 -23.1113 2.00000 40 -23.1039 2.00000 41 -23.0195 2.00000 42 -22.9586 2.00000 43 -22.8995 2.00000 44 -22.8829 2.00000 45 -22.8377 2.00000 46 -22.7616 2.00000 47 -22.7562 2.00000 48 -22.7371 2.00000 49 -22.7303 2.00000 50 -22.3865 2.00000 51 -21.5196 2.00000 52 -21.5081 2.00000 53 -21.4259 2.00000 54 -21.4235 2.00000 55 -21.3917 2.00000 56 -21.3685 2.00000 57 -21.3292 2.00000 58 -21.3149 2.00000 59 -21.2698 2.00000 60 -21.2593 2.00000 61 -21.2428 2.00000 62 -21.2278 2.00000 63 -17.9859 2.00000 64 -17.8887 2.00000 65 -17.8204 2.00000 66 -17.7742 2.00000 67 -17.7597 2.00000 68 -17.6714 2.00000 69 -17.6406 2.00000 70 -17.3161 2.00000 71 -17.2369 2.00000 72 -17.1728 2.00000 73 -17.1438 2.00000 74 -16.8265 2.00000 75 -16.7798 2.00000 76 -16.7532 2.00000 77 -16.7275 2.00000 78 -16.7119 2.00000 79 -16.7036 2.00000 80 -16.6396 2.00000 81 -16.6382 2.00000 82 -16.5398 2.00000 83 -16.1644 2.00000 84 -16.1535 2.00000 85 -16.0666 2.00000 86 -16.0635 2.00000 87 -16.0314 2.00000 88 -16.0130 2.00000 89 -15.8863 2.00000 90 -15.8689 2.00000 91 -15.8473 2.00000 92 -15.8384 2.00000 93 -15.8280 2.00000 94 -15.8231 2.00000 95 -13.4742 2.00000 96 -13.3181 2.00000 97 -13.2030 2.00000 98 -13.1214 2.00000 99 -12.9947 2.00000 100 -12.8165 2.00000 101 -12.6526 2.00000 102 -12.5584 2.00000 103 -12.4097 2.00000 104 -12.3607 2.00000 105 -12.2383 2.00000 106 -12.2228 2.00000 107 -12.1917 2.00000 108 -12.0481 2.00000 109 -11.8393 2.00000 110 -11.8380 2.00000 111 -11.7426 2.00000 112 -11.6754 2.00000 113 -11.6673 2.00000 114 -11.5995 2.00000 115 -11.5392 2.00000 116 -11.3400 2.00000 117 -11.3174 2.00000 118 -11.1632 2.00000 119 -11.0908 2.00000 120 -11.0221 2.00000 121 -10.9644 2.00000 122 -10.9546 2.00000 123 -10.8915 2.00000 124 -10.8535 2.00000 125 -10.7591 2.00000 126 -10.7507 2.00000 127 -10.7033 2.00000 128 -10.6573 2.00000 129 -10.5864 2.00000 130 -10.5820 2.00000 131 -10.4938 2.00000 132 -10.4041 2.00000 133 -10.3961 2.00000 134 -10.2011 2.00000 135 -10.1577 2.00000 136 -10.0952 2.00000 137 -10.0793 2.00000 138 -10.0435 2.00000 139 -9.9526 2.00000 140 -9.9191 2.00000 141 -9.6929 2.00000 142 -9.6561 2.00000 143 -9.5527 2.00000 144 -9.4192 2.00000 145 -9.3746 2.00000 146 -9.3743 2.00000 147 -9.3464 2.00000 148 -9.2796 2.00000 149 -9.2551 2.00000 150 -8.9929 2.00000 151 -8.9745 2.00000 152 -8.9141 2.00000 153 -8.8988 2.00000 154 -8.7018 2.00000 155 -8.3999 2.00000 156 -8.3601 2.00000 157 -8.3486 2.00000 158 -8.3214 2.00000 159 -8.2185 2.00000 160 -8.1699 2.00000 161 -8.0569 2.00000 162 -8.0095 2.00000 163 -7.9650 2.00000 164 -7.9051 2.00000 165 -7.8981 2.00000 166 -7.8376 2.00000 167 -7.8032 2.00000 168 -7.7699 2.00000 169 -7.7418 2.00000 170 -7.6717 2.00000 171 -7.6681 2.00000 172 -7.5837 2.00000 173 -7.5078 2.00000 174 -7.4528 2.00000 175 -7.4447 2.00000 176 -7.3295 2.00000 177 -7.3241 2.00000 178 -7.2850 2.00000 179 -7.2817 2.00000 180 -7.2420 2.00000 181 -7.2267 2.00000 182 -7.1964 2.00000 183 -7.1769 2.00000 184 -7.1055 2.00000 185 -7.0642 2.00000 186 -7.0623 2.00000 187 -7.0023 2.00000 188 -6.9802 2.00000 189 -6.9291 2.00000 190 -6.9042 2.00000 191 -6.8956 2.00000 192 -6.8340 2.00000 193 -6.7589 2.00000 194 -6.7010 2.00000 195 -6.6989 2.00000 196 -6.6410 2.00000 197 -6.6070 2.00000 198 -6.5321 2.00000 199 -6.4588 2.00000 200 -6.4452 2.00000 201 -6.4065 2.00000 202 -6.3328 2.00000 203 -6.2408 2.00000 204 -6.2180 2.00000 205 -6.1940 2.00000 206 -6.1223 2.00000 207 -6.1132 2.00000 208 -6.0864 2.00000 209 -6.0772 2.00000 210 -6.0618 2.00000 211 -6.0482 2.00000 212 -6.0204 2.00000 213 -6.0080 2.00000 214 -6.0070 2.00000 215 -6.0020 2.00000 216 -5.9708 2.00000 217 -5.9444 2.00000 218 -5.9354 2.00000 219 -5.9000 2.00000 220 -5.8848 2.00000 221 -5.8794 2.00000 222 -5.8740 2.00000 223 -5.8144 2.00000 224 -5.8060 2.00000 225 -5.7795 2.00000 226 -5.7724 2.00000 227 -5.7530 2.00000 228 -5.7306 2.00000 229 -5.6961 2.00000 230 -5.6774 2.00000 231 -5.6557 2.00000 232 -5.6401 2.00000 233 -5.6276 2.00000 234 -5.5419 2.00000 235 -5.5262 2.00000 236 -5.4653 2.00000 237 -5.4193 2.00000 238 -5.3182 2.00000 239 -5.2917 2.00000 240 -5.2598 2.00000 241 -5.2190 2.00000 242 -5.1924 2.00000 243 -5.1598 2.00000 244 -5.1548 2.00000 245 -5.1351 2.00000 246 -5.1064 2.00000 247 -5.0927 2.00000 248 -5.0846 2.00000 249 -5.0662 2.00000 250 -5.0425 2.00000 251 -5.0187 2.00000 252 -5.0152 2.00000 253 -5.0072 2.00000 254 -4.9906 2.00000 255 -4.9638 2.00000 256 -4.9325 2.00000 257 -4.8748 2.00000 258 -4.8276 2.00000 259 -4.8087 2.00000 260 -4.7851 2.00000 261 -4.7835 2.00000 262 -4.7434 2.00000 263 -4.7269 2.00000 264 -4.7021 2.00000 265 -4.6812 2.00000 266 -4.5760 2.00000 267 -4.4586 2.00000 268 -4.3140 2.00000 269 -3.9200 2.00000 270 -3.7478 2.00000 271 -3.6069 2.00000 272 -3.4681 2.00000 273 -3.1656 2.00000 274 -3.1099 2.00000 275 -3.1052 2.00000 276 -3.0786 2.00000 277 -3.0294 2.00000 278 -2.9473 2.00000 279 -2.9247 2.00000 280 -2.9037 2.00000 281 -0.5590 0.00000 282 0.2222 0.00000 283 0.2597 0.00000 284 0.6984 0.00000 285 1.1259 0.00000 286 1.1845 0.00000 287 1.2008 0.00000 288 1.3682 0.00000 289 1.4637 0.00000 290 1.5504 0.00000 291 1.7371 0.00000 292 1.7677 0.00000 293 1.8163 0.00000 294 1.8577 0.00000 295 1.9852 0.00000 296 2.0542 0.00000 297 2.0949 0.00000 298 2.1855 0.00000 299 2.2396 0.00000 300 2.2659 0.00000 301 2.3611 0.00000 302 2.3867 0.00000 303 2.4390 0.00000 304 2.4806 0.00000 305 2.5844 0.00000 306 2.6389 0.00000 307 2.7005 0.00000 308 2.7820 0.00000 309 2.7972 0.00000 310 2.8035 0.00000 311 2.8593 0.00000 312 2.8798 0.00000 313 2.9134 0.00000 314 2.9678 0.00000 315 3.0568 0.00000 316 3.0651 0.00000 317 3.1426 0.00000 318 3.1737 0.00000 319 3.1921 0.00000 320 3.1987 0.00000 321 3.2929 0.00000 322 3.2961 0.00000 323 3.3419 0.00000 324 3.3811 0.00000 325 3.4229 0.00000 326 3.4330 0.00000 327 3.5065 0.00000 328 3.5127 0.00000 329 3.5511 0.00000 330 3.5566 0.00000 331 3.6181 0.00000 332 3.6754 0.00000 333 3.6766 0.00000 334 3.7305 0.00000 335 3.7332 0.00000 336 3.7679 0.00000 337 3.7970 0.00000 338 3.8401 0.00000 339 3.8861 0.00000 340 3.8921 0.00000 341 3.9468 0.00000 342 3.9480 0.00000 343 3.9852 0.00000 344 4.0194 0.00000 345 4.0312 0.00000 346 4.0488 0.00000 347 4.0586 0.00000 348 4.0929 0.00000 349 4.1290 0.00000 350 4.1486 0.00000 351 4.1769 0.00000 352 4.1836 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7976 2.00000 2 -33.2999 2.00000 3 -33.2098 2.00000 4 -33.2098 2.00000 5 -32.6381 2.00000 6 -32.5308 2.00000 7 -32.3244 2.00000 8 -32.3239 2.00000 9 -27.5089 2.00000 10 -27.5018 2.00000 11 -27.0997 2.00000 12 -27.0914 2.00000 13 -25.5915 2.00000 14 -25.5852 2.00000 15 -25.4540 2.00000 16 -25.4484 2.00000 17 -25.0022 2.00000 18 -25.0002 2.00000 19 -24.7929 2.00000 20 -24.7898 2.00000 21 -24.7575 2.00000 22 -24.7557 2.00000 23 -24.5050 2.00000 24 -24.5033 2.00000 25 -24.2596 2.00000 26 -24.1099 2.00000 27 -23.7466 2.00000 28 -23.7166 2.00000 29 -23.6773 2.00000 30 -23.6612 2.00000 31 -23.4036 2.00000 32 -23.3476 2.00000 33 -23.3354 2.00000 34 -23.3108 2.00000 35 -23.3084 2.00000 36 -23.2598 2.00000 37 -23.1957 2.00000 38 -23.1808 2.00000 39 -23.1090 2.00000 40 -23.1028 2.00000 41 -23.0196 2.00000 42 -22.9597 2.00000 43 -22.9019 2.00000 44 -22.8844 2.00000 45 -22.8376 2.00000 46 -22.7611 2.00000 47 -22.7555 2.00000 48 -22.7381 2.00000 49 -22.7312 2.00000 50 -22.3865 2.00000 51 -21.5171 2.00000 52 -21.5059 2.00000 53 -21.4181 2.00000 54 -21.4179 2.00000 55 -21.3906 2.00000 56 -21.3647 2.00000 57 -21.3390 2.00000 58 -21.3246 2.00000 59 -21.2715 2.00000 60 -21.2614 2.00000 61 -21.2428 2.00000 62 -21.2279 2.00000 63 -17.9891 2.00000 64 -17.8886 2.00000 65 -17.8206 2.00000 66 -17.7687 2.00000 67 -17.7601 2.00000 68 -17.6826 2.00000 69 -17.6451 2.00000 70 -17.3157 2.00000 71 -17.2366 2.00000 72 -17.1441 2.00000 73 -17.1402 2.00000 74 -16.8265 2.00000 75 -16.7796 2.00000 76 -16.7532 2.00000 77 -16.7268 2.00000 78 -16.7121 2.00000 79 -16.7053 2.00000 80 -16.6385 2.00000 81 -16.6375 2.00000 82 -16.5601 2.00000 83 -16.1635 2.00000 84 -16.1541 2.00000 85 -16.0680 2.00000 86 -16.0638 2.00000 87 -16.0320 2.00000 88 -16.0129 2.00000 89 -15.8855 2.00000 90 -15.8692 2.00000 91 -15.8472 2.00000 92 -15.8366 2.00000 93 -15.8288 2.00000 94 -15.8232 2.00000 95 -13.4249 2.00000 96 -13.2687 2.00000 97 -13.1927 2.00000 98 -13.1247 2.00000 99 -13.0563 2.00000 100 -12.8994 2.00000 101 -12.6489 2.00000 102 -12.5577 2.00000 103 -12.4064 2.00000 104 -12.3583 2.00000 105 -12.2400 2.00000 106 -12.2225 2.00000 107 -12.1934 2.00000 108 -12.0456 2.00000 109 -11.8778 2.00000 110 -11.8601 2.00000 111 -11.7578 2.00000 112 -11.6630 2.00000 113 -11.6307 2.00000 114 -11.5270 2.00000 115 -11.5236 2.00000 116 -11.3291 2.00000 117 -11.3229 2.00000 118 -11.1928 2.00000 119 -11.1015 2.00000 120 -11.0619 2.00000 121 -10.9339 2.00000 122 -10.9100 2.00000 123 -10.9081 2.00000 124 -10.8493 2.00000 125 -10.7985 2.00000 126 -10.7891 2.00000 127 -10.7423 2.00000 128 -10.6539 2.00000 129 -10.5750 2.00000 130 -10.5660 2.00000 131 -10.4382 2.00000 132 -10.4137 2.00000 133 -10.3761 2.00000 134 -10.1668 2.00000 135 -10.1532 2.00000 136 -10.0904 2.00000 137 -10.0840 2.00000 138 -10.0460 2.00000 139 -9.9649 2.00000 140 -9.9146 2.00000 141 -9.7124 2.00000 142 -9.6792 2.00000 143 -9.5625 2.00000 144 -9.4216 2.00000 145 -9.4110 2.00000 146 -9.3512 2.00000 147 -9.3263 2.00000 148 -9.2789 2.00000 149 -9.1421 2.00000 150 -9.0416 2.00000 151 -8.9871 2.00000 152 -8.9530 2.00000 153 -8.8915 2.00000 154 -8.6780 2.00000 155 -8.4483 2.00000 156 -8.4107 2.00000 157 -8.3697 2.00000 158 -8.3032 2.00000 159 -8.2119 2.00000 160 -8.1666 2.00000 161 -7.9934 2.00000 162 -7.9906 2.00000 163 -7.9639 2.00000 164 -7.9600 2.00000 165 -7.9188 2.00000 166 -7.8393 2.00000 167 -7.7689 2.00000 168 -7.7620 2.00000 169 -7.7318 2.00000 170 -7.6482 2.00000 171 -7.6420 2.00000 172 -7.5712 2.00000 173 -7.4951 2.00000 174 -7.4872 2.00000 175 -7.4729 2.00000 176 -7.4083 2.00000 177 -7.3894 2.00000 178 -7.2817 2.00000 179 -7.2347 2.00000 180 -7.2152 2.00000 181 -7.1711 2.00000 182 -7.1534 2.00000 183 -7.1184 2.00000 184 -7.0809 2.00000 185 -7.0556 2.00000 186 -7.0462 2.00000 187 -7.0243 2.00000 188 -6.9377 2.00000 189 -6.9347 2.00000 190 -6.8853 2.00000 191 -6.8835 2.00000 192 -6.8206 2.00000 193 -6.8179 2.00000 194 -6.7157 2.00000 195 -6.7144 2.00000 196 -6.6873 2.00000 197 -6.6643 2.00000 198 -6.5283 2.00000 199 -6.4442 2.00000 200 -6.4149 2.00000 201 -6.3568 2.00000 202 -6.3039 2.00000 203 -6.2756 2.00000 204 -6.2196 2.00000 205 -6.1871 2.00000 206 -6.1461 2.00000 207 -6.1093 2.00000 208 -6.0762 2.00000 209 -6.0479 2.00000 210 -6.0476 2.00000 211 -6.0262 2.00000 212 -6.0244 2.00000 213 -6.0137 2.00000 214 -5.9998 2.00000 215 -5.9886 2.00000 216 -5.9875 2.00000 217 -5.9716 2.00000 218 -5.9531 2.00000 219 -5.9124 2.00000 220 -5.9116 2.00000 221 -5.8653 2.00000 222 -5.8593 2.00000 223 -5.8497 2.00000 224 -5.8052 2.00000 225 -5.7934 2.00000 226 -5.7784 2.00000 227 -5.7589 2.00000 228 -5.7458 2.00000 229 -5.7000 2.00000 230 -5.6865 2.00000 231 -5.6774 2.00000 232 -5.6276 2.00000 233 -5.6153 2.00000 234 -5.5026 2.00000 235 -5.4943 2.00000 236 -5.4612 2.00000 237 -5.4058 2.00000 238 -5.3429 2.00000 239 -5.2818 2.00000 240 -5.2736 2.00000 241 -5.2025 2.00000 242 -5.1985 2.00000 243 -5.1715 2.00000 244 -5.1555 2.00000 245 -5.1529 2.00000 246 -5.1211 2.00000 247 -5.1198 2.00000 248 -5.1017 2.00000 249 -5.0823 2.00000 250 -5.0518 2.00000 251 -5.0517 2.00000 252 -5.0170 2.00000 253 -5.0149 2.00000 254 -4.9632 2.00000 255 -4.9266 2.00000 256 -4.9198 2.00000 257 -4.8806 2.00000 258 -4.8779 2.00000 259 -4.8228 2.00000 260 -4.7947 2.00000 261 -4.7717 2.00000 262 -4.7483 2.00000 263 -4.7283 2.00000 264 -4.7072 2.00000 265 -4.6879 2.00000 266 -4.5728 2.00000 267 -4.4572 2.00000 268 -4.3167 2.00000 269 -3.8745 2.00000 270 -3.7099 2.00000 271 -3.6451 2.00000 272 -3.5063 2.00000 273 -3.1679 2.00000 274 -3.1082 2.00000 275 -3.1067 2.00000 276 -3.0833 2.00000 277 -3.0123 2.00000 278 -2.9387 2.00000 279 -2.9372 2.00000 280 -2.9135 2.00000 281 -0.0674 0.00000 282 -0.0367 0.00000 283 0.5474 0.00000 284 0.7224 0.00000 285 0.7541 0.00000 286 0.9047 0.00000 287 0.9279 0.00000 288 1.2261 0.00000 289 1.6210 0.00000 290 1.7097 0.00000 291 1.7303 0.00000 292 1.7768 0.00000 293 1.8705 0.00000 294 1.8991 0.00000 295 1.9854 0.00000 296 2.0849 0.00000 297 2.1259 0.00000 298 2.1493 0.00000 299 2.2323 0.00000 300 2.3527 0.00000 301 2.3766 0.00000 302 2.4286 0.00000 303 2.5169 0.00000 304 2.5671 0.00000 305 2.5888 0.00000 306 2.6379 0.00000 307 2.6921 0.00000 308 2.7004 0.00000 309 2.7778 0.00000 310 2.8032 0.00000 311 2.8367 0.00000 312 2.8976 0.00000 313 2.9241 0.00000 314 3.0052 0.00000 315 3.0354 0.00000 316 3.0951 0.00000 317 3.1733 0.00000 318 3.1775 0.00000 319 3.2205 0.00000 320 3.2382 0.00000 321 3.2391 0.00000 322 3.2581 0.00000 323 3.2843 0.00000 324 3.3625 0.00000 325 3.3989 0.00000 326 3.4320 0.00000 327 3.4616 0.00000 328 3.4841 0.00000 329 3.5333 0.00000 330 3.5933 0.00000 331 3.6078 0.00000 332 3.6501 0.00000 333 3.6680 0.00000 334 3.7347 0.00000 335 3.7578 0.00000 336 3.7608 0.00000 337 3.7805 0.00000 338 3.8096 0.00000 339 3.8104 0.00000 340 3.8232 0.00000 341 3.8751 0.00000 342 3.9113 0.00000 343 3.9120 0.00000 344 3.9426 0.00000 345 3.9766 0.00000 346 4.0575 0.00000 347 4.0596 0.00000 348 4.0927 0.00000 349 4.1163 0.00000 350 4.1213 0.00000 351 4.1690 0.00000 352 4.1743 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.522 -1.095 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.095 -1.336 0.000 0.003 -0.002 0.000 0.003 -0.001 0.000 0.000 -18.261 -0.000 -0.000 -17.962 -0.000 -0.000 0.001 0.003 -0.000 -18.267 0.007 -0.000 -17.967 0.007 -0.001 -0.002 -0.000 0.007 -18.259 -0.000 0.007 -17.959 0.000 0.000 -17.962 -0.000 -0.000 -17.660 -0.000 -0.000 0.001 0.003 -0.000 -17.967 0.007 -0.000 -17.666 0.007 -0.001 -0.001 -0.000 0.007 -17.959 -0.000 0.007 -17.658 -0.000 -0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.000 -0.000 0.002 0.000 0.000 0.002 0.000 0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.006 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.021 0.000 -0.048 0.021 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.195 0.000 -0.224 0.090 0.000 0.190 -0.076 0.000 0.000 -0.009 0.008 0.000 0.000 0.000 3.156 0.000 0.000 -1.143 0.000 0.000 0.056 -0.041 0.000 0.000 0.000 0.047 -0.224 0.000 2.590 0.368 0.000 -0.645 -0.296 0.000 0.000 -0.037 0.005 0.008 -0.021 0.090 0.000 0.368 3.162 0.000 -0.296 -1.130 0.000 0.000 -0.016 -0.026 -0.025 0.000 0.000 -1.143 0.000 0.000 1.140 0.000 0.000 -0.049 0.033 0.000 0.000 0.000 -0.048 0.190 0.000 -0.645 -0.296 0.000 0.709 0.225 0.000 0.000 0.028 -0.003 -0.007 0.021 -0.076 0.000 -0.296 -1.130 0.000 0.225 1.109 0.000 0.000 0.013 0.020 0.024 0.000 0.000 0.056 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.041 0.000 0.000 0.033 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.009 0.000 -0.037 -0.016 0.000 0.028 0.013 0.000 0.000 0.005 -0.001 -0.001 -0.004 0.008 0.000 0.005 -0.026 0.000 -0.003 0.020 0.000 0.000 -0.001 0.002 0.001 -0.001 0.000 0.000 0.008 -0.025 0.000 -0.007 0.024 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130450 Edisp (eV): -9.53174 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127399.21237126736.37677************ 0.00000 0.00000 714.75074 Hartree136411.15276136428.26311************ 0.00000 -0.00000 442.80199 E(xc) -2505.63961 -2509.46344 -2506.62099 -0.00000 0.00000 2.14971 Local ************************254704.58412 -0.00000 0.00000 -1107.31212 n-local -683.20386 -691.93860 -680.66923 0.00000 0.00000 -2.81333 augment 154.53101 170.06391 155.93553 0.00000 0.00000 -2.66122 Kinetic 10156.76013 10374.67536 10177.92981 -0.00000 0.00000 -47.28469 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.72411 -11.19232 -8.36215 -0.00000 0.00000 0.40584 ------------------------------------------------------------------------------------- Total -5.52095 -5.54698 -3.41152 0.00000 0.00000 0.03693 in kB -2.29511 -2.30593 -1.41820 0.00000 0.00000 0.01535 external pressure = -2.01 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.603E+02 0.481E-12 0.134E+04 0.597E+02 -.155E-12 -.134E+04 0.587E+00 0.000E+00 -.136E+01 0.782E-03 -.419E-12 -.830E-03 -.520E+02 -.236E-11 0.874E+03 0.515E+02 0.152E-10 -.871E+03 0.560E+00 0.000E+00 -.319E+01 -.145E-02 -.617E-12 -.441E-02 0.861E+02 -.658E+02 0.665E+03 -.863E+02 0.654E+02 -.663E+03 0.103E+00 0.436E+00 -.239E+01 0.198E-02 0.106E-02 -.661E-02 0.861E+02 0.658E+02 0.665E+03 -.863E+02 -.654E+02 -.663E+03 0.103E+00 -.436E+00 -.239E+01 0.198E-02 -.106E-02 -.661E-02 -.820E+02 0.850E-12 0.775E+03 0.816E+02 0.120E-11 -.774E+03 0.328E+00 0.000E+00 -.620E+00 -.715E-03 -.131E-11 -.161E-02 -.612E+02 0.222E-11 0.134E+04 0.598E+02 0.127E-11 -.134E+04 0.131E+01 0.000E+00 -.254E+01 -.420E-03 0.609E-13 -.158E-02 -.596E+01 -.439E+02 0.135E+04 0.711E+01 0.444E+02 -.135E+04 -.106E+01 -.446E+00 -.307E+01 -.330E-02 -.104E-02 -.186E-02 -.596E+01 0.439E+02 0.135E+04 0.711E+01 -.444E+02 -.135E+04 -.106E+01 0.446E+00 -.307E+01 -.330E-02 0.104E-02 -.186E-02 -.447E+01 0.211E+02 0.230E+03 0.419E+01 -.204E+02 -.229E+03 0.291E+00 -.636E+00 -.107E+01 0.385E-03 -.155E-03 -.768E-03 -.447E+01 -.211E+02 0.230E+03 0.419E+01 0.204E+02 -.229E+03 0.291E+00 0.636E+00 -.107E+01 0.385E-03 0.155E-03 -.768E-03 -.142E+02 0.606E+01 -.130E+03 0.141E+02 -.545E+01 0.132E+03 0.874E-01 -.609E+00 -.190E+01 -.837E-03 -.492E-03 -.105E-03 -.142E+02 -.606E+01 -.130E+03 0.141E+02 0.545E+01 0.132E+03 0.874E-01 0.609E+00 -.190E+01 -.837E-03 0.492E-03 -.105E-03 0.113E+02 0.535E-12 -.151E+03 -.116E+02 0.305E-12 0.153E+03 0.315E+00 0.000E+00 -.153E+01 0.649E-03 0.441E-12 -.103E-02 0.551E+01 0.108E-12 -.135E+03 -.512E+01 0.243E-12 0.136E+03 -.390E+00 0.000E+00 -.117E+01 -.777E-03 -.184E-12 0.118E-02 -.816E+00 0.202E+02 -.151E+03 0.545E+00 -.200E+02 0.153E+03 0.262E+00 -.162E+00 -.187E+01 0.331E-03 -.425E-03 0.515E-03 -.816E+00 -.202E+02 -.151E+03 0.545E+00 0.200E+02 0.153E+03 0.262E+00 0.162E+00 -.187E+01 0.331E-03 0.425E-03 0.515E-03 0.608E+01 0.270E+02 0.787E+02 -.631E+01 -.290E+02 -.747E+02 0.219E+00 0.203E+01 -.413E+01 0.138E-02 0.285E-02 -.420E-02 0.608E+01 -.270E+02 0.787E+02 -.631E+01 0.290E+02 -.747E+02 0.219E+00 -.203E+01 -.413E+01 0.138E-02 -.285E-02 -.420E-02 -.334E+01 0.130E+02 0.109E+03 0.465E+01 -.137E+02 -.109E+03 -.128E+01 0.690E+00 -.537E+00 -.244E-02 -.644E-03 -.203E-02 -.334E+01 -.130E+02 0.109E+03 0.465E+01 0.137E+02 -.109E+03 -.128E+01 -.690E+00 -.537E+00 -.244E-02 0.644E-03 -.203E-02 0.224E+02 0.434E+02 -.859E+03 -.208E+02 -.439E+02 0.866E+03 -.159E+01 0.478E+00 -.687E+01 0.721E-03 -.287E-02 0.213E-02 0.224E+02 -.434E+02 -.859E+03 -.208E+02 0.439E+02 0.866E+03 -.159E+01 -.478E+00 -.687E+01 0.721E-03 0.287E-02 0.213E-02 -.854E+01 0.158E+02 -.845E+03 0.934E+01 -.145E+02 0.853E+03 -.829E+00 -.125E+01 -.783E+01 -.290E-02 -.999E-03 0.871E-02 -.854E+01 -.158E+02 -.845E+03 0.934E+01 0.145E+02 0.853E+03 -.829E+00 0.125E+01 -.783E+01 -.290E-02 0.999E-03 0.871E-02 0.114E+02 0.875E-12 0.865E+03 -.113E+02 0.687E-12 -.866E+03 -.160E+00 0.000E+00 0.111E+00 -.229E-02 0.256E-12 -.528E-02 -.621E+02 0.502E-11 0.287E+03 0.622E+02 0.488E-12 -.287E+03 -.111E+00 0.000E+00 -.791E+00 0.165E-03 0.468E-12 -.461E-02 -.490E+02 -.547E+02 0.622E+03 0.494E+02 0.549E+02 -.622E+03 -.334E+00 -.223E+00 -.697E+00 -.115E-03 0.268E-03 -.280E-02 -.490E+02 0.547E+02 0.622E+03 0.494E+02 -.549E+02 -.622E+03 -.334E+00 0.223E+00 -.697E+00 -.115E-03 -.268E-03 -.280E-02 0.130E+02 -.955E-12 0.100E+04 -.125E+02 0.973E-12 -.100E+04 -.618E+00 0.000E+00 0.567E+00 0.424E-02 0.480E-12 -.533E-02 0.284E+02 0.262E-11 0.110E+04 -.289E+02 0.508E-12 -.110E+04 0.564E+00 0.000E+00 0.637E+00 0.815E-04 -.983E-12 0.125E-02 0.487E+02 -.322E+02 0.110E+04 -.493E+02 0.326E+02 -.110E+04 0.533E+00 -.403E+00 0.102E+01 0.208E-02 0.114E-02 -.381E-02 0.487E+02 0.322E+02 0.110E+04 -.493E+02 -.326E+02 -.110E+04 0.533E+00 0.403E+00 0.102E+01 0.208E-02 -.114E-02 -.381E-02 -.148E+03 -.132E+03 -.143E+03 0.174E+03 0.159E+03 0.161E+03 -.265E+02 -.278E+02 -.184E+02 -.373E-02 0.218E-02 -.342E-03 -.148E+03 0.132E+03 -.143E+03 0.174E+03 -.159E+03 0.161E+03 -.265E+02 0.278E+02 -.184E+02 -.373E-02 -.218E-02 -.342E-03 -.129E+03 0.244E+03 -.302E+02 0.156E+03 -.280E+03 0.360E+02 -.273E+02 0.357E+02 -.583E+01 0.799E-02 -.812E-02 -.292E-04 -.129E+03 -.244E+03 -.302E+02 0.156E+03 0.280E+03 0.360E+02 -.273E+02 -.357E+02 -.583E+01 0.799E-02 0.812E-02 -.292E-04 0.234E+03 0.659E+02 -.131E+03 -.276E+03 -.728E+02 0.147E+03 0.424E+02 0.687E+01 -.161E+02 0.224E-02 0.568E-02 -.827E-02 0.234E+03 -.659E+02 -.131E+03 -.276E+03 0.728E+02 0.147E+03 0.424E+02 -.687E+01 -.161E+02 0.224E-02 -.568E-02 -.827E-02 -.878E+02 -.200E+03 -.837E+02 0.102E+03 0.238E+03 0.951E+02 -.139E+02 -.382E+02 -.115E+02 -.898E-04 0.415E-02 -.551E-02 -.878E+02 0.200E+03 -.837E+02 0.102E+03 -.238E+03 0.951E+02 -.139E+02 0.382E+02 -.115E+02 -.898E-04 -.415E-02 -.551E-02 -.524E+02 0.216E+03 -.552E+02 0.589E+02 -.256E+03 0.662E+02 -.650E+01 0.404E+02 -.110E+02 0.128E-02 0.277E-03 0.667E-02 -.524E+02 -.216E+03 -.552E+02 0.589E+02 0.256E+03 0.662E+02 -.650E+01 -.404E+02 -.110E+02 0.128E-02 -.277E-03 0.667E-02 0.198E+03 -.408E+02 0.108E+02 -.235E+03 0.536E+02 -.367E+01 0.371E+02 -.128E+02 -.715E+01 -.557E-02 -.868E-02 -.585E-02 0.198E+03 0.408E+02 0.108E+02 -.235E+03 -.536E+02 -.367E+01 0.371E+02 0.128E+02 -.715E+01 -.557E-02 0.868E-02 -.585E-02 0.174E+02 -.181E+02 0.611E+03 -.228E+02 0.285E+02 -.643E+03 0.539E+01 -.103E+02 0.329E+02 -.341E-02 0.987E-02 0.180E-02 0.174E+02 0.181E+02 0.611E+03 -.228E+02 -.285E+02 -.643E+03 0.539E+01 0.103E+02 0.329E+02 -.341E-02 -.987E-02 0.180E-02 -.697E+02 0.169E+02 0.654E+03 0.777E+02 -.156E+02 -.695E+03 -.799E+01 -.126E+01 0.413E+02 -.449E-02 0.140E-02 -.869E-02 -.697E+02 -.169E+02 0.654E+03 0.777E+02 0.156E+02 -.695E+03 -.799E+01 0.126E+01 0.413E+02 -.449E-02 -.140E-02 -.869E-02 0.128E+03 0.219E-11 -.170E+03 -.909E+02 0.297E-12 0.185E+03 -.367E+02 0.000E+00 -.150E+02 0.437E-02 -.444E-12 -.310E-02 -.372E+02 0.426E+02 0.631E+03 0.598E+02 -.255E+02 -.637E+03 -.226E+02 -.171E+02 0.615E+01 0.430E-02 0.740E-02 0.488E-02 -.372E+02 -.426E+02 0.631E+03 0.598E+02 0.255E+02 -.637E+03 -.226E+02 0.171E+02 0.615E+01 0.430E-02 -.740E-02 0.488E-02 -.188E+03 -.113E+03 -.224E+03 0.211E+03 0.110E+03 0.261E+03 -.227E+02 0.234E+01 -.365E+02 -.471E-02 0.301E-02 -.422E-02 -.188E+03 0.113E+03 -.224E+03 0.211E+03 -.110E+03 0.261E+03 -.227E+02 -.234E+01 -.365E+02 -.471E-02 -.301E-02 -.422E-02 -.156E+02 0.158E+03 -.307E+03 -.136E+02 -.151E+03 0.332E+03 0.292E+02 -.682E+01 -.249E+02 -.724E-02 -.150E-02 -.209E-02 -.156E+02 -.158E+03 -.307E+03 -.136E+02 0.151E+03 0.332E+03 0.292E+02 0.682E+01 -.249E+02 -.724E-02 0.150E-02 -.209E-02 0.487E+02 0.675E+02 0.539E+03 -.589E+02 -.428E+02 -.555E+03 0.102E+02 -.248E+02 0.160E+02 -.430E-02 -.209E-02 -.987E-02 0.487E+02 -.675E+02 0.539E+03 -.589E+02 0.428E+02 -.555E+03 0.102E+02 0.248E+02 0.160E+02 -.430E-02 0.209E-02 -.987E-02 0.721E+02 -.250E+03 -.646E+03 -.821E+02 0.284E+03 0.634E+03 0.100E+02 -.343E+02 0.119E+02 0.298E-03 -.932E-02 0.568E-02 0.721E+02 0.250E+03 -.646E+03 -.821E+02 -.284E+03 0.634E+03 0.100E+02 0.343E+02 0.119E+02 0.298E-03 0.932E-02 0.568E-02 0.134E+03 0.287E+03 -.751E+03 -.150E+03 -.321E+03 0.745E+03 0.161E+02 0.336E+02 0.604E+01 0.359E-02 0.168E-02 -.306E-02 0.134E+03 -.287E+03 -.751E+03 -.150E+03 0.321E+03 0.745E+03 0.161E+02 -.336E+02 0.604E+01 0.359E-02 -.168E-02 -.306E-02 -.263E+03 0.220E+02 -.655E+03 0.299E+03 -.171E+02 0.642E+03 -.361E+02 -.494E+01 0.133E+02 -.520E-02 -.615E-02 -.380E-02 -.263E+03 -.220E+02 -.655E+03 0.299E+03 0.171E+02 0.642E+03 -.361E+02 0.494E+01 0.133E+02 -.520E-02 0.615E-02 -.380E-02 0.187E+03 -.196E+03 -.718E+03 -.208E+03 0.224E+03 0.710E+03 0.210E+02 -.277E+02 0.859E+01 0.173E-02 -.300E-02 0.247E-02 0.187E+03 0.196E+03 -.718E+03 -.208E+03 -.224E+03 0.710E+03 0.210E+02 0.277E+02 0.859E+01 0.173E-02 0.300E-02 0.247E-02 0.130E+03 0.220E+03 -.657E+03 -.147E+03 -.247E+03 0.646E+03 0.168E+02 0.264E+02 0.112E+02 -.162E-02 -.259E-02 0.963E-02 0.130E+03 -.220E+03 -.657E+03 -.147E+03 0.247E+03 0.646E+03 0.168E+02 -.264E+02 0.112E+02 -.162E-02 0.259E-02 0.963E-02 -.280E+03 0.572E+02 -.751E+03 0.320E+03 -.646E+02 0.746E+03 -.401E+02 0.744E+01 0.477E+01 -.624E-02 0.424E-02 0.658E-02 -.280E+03 -.572E+02 -.751E+03 0.320E+03 0.646E+02 0.746E+03 -.401E+02 -.744E+01 0.477E+01 -.624E-02 -.424E-02 0.658E-02 0.184E+01 0.487E+02 -.125E+04 0.258E+01 -.472E+02 0.131E+04 -.443E+01 -.143E+01 -.531E+02 0.239E-02 -.719E-02 0.972E-02 0.184E+01 -.487E+02 -.125E+04 0.258E+01 0.472E+02 0.131E+04 -.443E+01 0.143E+01 -.531E+02 0.239E-02 0.719E-02 0.972E-02 0.350E+02 0.204E+02 -.125E+04 -.427E+02 -.213E+02 0.130E+04 0.772E+01 0.858E+00 -.536E+02 -.301E-02 0.481E-02 0.168E-01 0.350E+02 -.204E+02 -.125E+04 -.427E+02 0.213E+02 0.130E+04 0.772E+01 -.858E+00 -.536E+02 -.301E-02 -.481E-02 0.168E-01 -.126E+03 -.230E-12 -.583E+03 0.949E+02 0.128E-11 0.565E+03 0.315E+02 0.000E+00 0.179E+02 -.557E-02 0.618E-12 0.196E-01 0.138E+03 -.222E-11 -.260E+03 -.103E+03 0.163E-11 0.268E+03 -.356E+02 0.000E+00 -.827E+01 0.200E-02 0.148E-11 -.537E-02 -.148E+03 -.101E-11 -.569E+03 0.118E+03 0.532E-12 0.558E+03 0.303E+02 0.000E+00 0.112E+02 -.253E-02 0.173E-11 -.745E-02 -.125E+01 -.646E+02 0.901E+03 -.691E+01 0.969E+02 -.907E+03 0.818E+01 -.323E+02 0.575E+01 0.121E-02 0.150E-03 0.235E-02 -.125E+01 0.646E+02 0.901E+03 -.691E+01 -.969E+02 -.907E+03 0.818E+01 0.323E+02 0.575E+01 0.121E-02 -.150E-03 0.235E-02 0.122E+03 -.130E+03 -.567E+03 -.121E+03 0.129E+03 0.528E+03 -.112E+01 0.109E+01 0.383E+02 0.196E-02 0.344E-02 0.739E-02 0.122E+03 0.130E+03 -.567E+03 -.121E+03 -.129E+03 0.528E+03 -.112E+01 -.109E+01 0.383E+02 0.196E-02 -.344E-02 0.739E-02 0.100E+03 0.165E+03 -.547E+03 -.108E+03 -.166E+03 0.512E+03 0.810E+01 0.108E+01 0.352E+02 0.189E-03 -.237E-02 -.149E-02 0.100E+03 -.165E+03 -.547E+03 -.108E+03 0.166E+03 0.512E+03 0.810E+01 -.108E+01 0.352E+02 0.189E-03 0.237E-02 -.149E-02 0.154E+02 0.618E+01 0.861E+03 0.546E+01 0.360E+01 -.837E+03 -.208E+02 -.977E+01 -.240E+02 0.857E-02 -.915E-03 -.513E-02 0.154E+02 -.618E+01 0.861E+03 0.546E+01 -.360E+01 -.837E+03 -.208E+02 0.977E+01 -.240E+02 0.857E-02 0.915E-03 -.513E-02 0.613E+02 -.142E-11 0.273E+03 -.384E+02 0.184E-11 -.241E+03 -.229E+02 0.000E+00 -.321E+02 0.869E-02 0.144E-11 -.682E-02 -.136E+03 -.835E-12 -.950E+03 0.141E+03 0.228E-12 0.911E+03 -.553E+01 0.000E+00 0.394E+02 0.261E-01 0.285E-11 0.330E-02 0.422E+02 -.293E-12 0.869E+02 -.441E+02 0.854E-13 -.951E+02 0.194E+01 0.000E+00 0.827E+01 0.343E-03 0.126E-14 -.987E-04 0.890E+02 -.474E-12 -.938E+02 -.961E+02 0.329E-14 0.985E+02 0.703E+01 0.000E+00 -.473E+01 0.190E-03 -.308E-13 0.606E-04 0.540E+02 0.925E+01 0.149E+03 -.599E+02 -.939E+01 -.153E+03 0.584E+01 0.120E+00 0.371E+01 0.254E-03 0.303E-03 -.184E-03 0.540E+02 -.925E+01 0.149E+03 -.599E+02 0.939E+01 -.153E+03 0.584E+01 -.120E+00 0.371E+01 0.254E-03 -.303E-03 -.184E-03 -.997E+00 0.527E+02 0.311E+02 0.807E+00 -.579E+02 -.259E+02 0.165E+00 0.521E+01 -.520E+01 0.375E-03 0.572E-03 -.283E-03 -.997E+00 -.527E+02 0.311E+02 0.807E+00 0.579E+02 -.259E+02 0.165E+00 -.521E+01 -.520E+01 0.375E-03 -.572E-03 -.283E-03 -.416E+02 -.662E+01 0.732E+02 0.443E+02 0.495E+01 -.808E+02 -.269E+01 0.171E+01 0.758E+01 -.545E-03 0.376E-03 -.669E-03 -.416E+02 0.662E+01 0.732E+02 0.443E+02 -.495E+01 -.808E+02 -.269E+01 -.171E+01 0.758E+01 -.545E-03 -.376E-03 -.669E-03 0.203E+02 -.447E+02 -.192E+02 -.273E+02 0.481E+02 0.187E+02 0.706E+01 -.339E+01 0.485E+00 -.468E-03 0.199E-03 -.607E-03 0.203E+02 0.447E+02 -.192E+02 -.273E+02 -.481E+02 0.187E+02 0.706E+01 0.339E+01 0.485E+00 -.468E-03 -.199E-03 -.607E-03 -.622E+02 0.262E+02 -.695E+02 0.699E+02 -.251E+02 0.715E+02 -.770E+01 -.113E+01 -.201E+01 0.571E-03 -.258E-04 -.882E-04 -.622E+02 -.262E+02 -.695E+02 0.699E+02 0.251E+02 0.715E+02 -.770E+01 0.113E+01 -.201E+01 0.571E-03 0.258E-04 -.882E-04 -.593E+01 0.506E+02 0.535E+02 0.545E+01 -.544E+02 -.609E+02 0.509E+00 0.371E+01 0.737E+01 -.381E-03 0.298E-04 -.137E-03 -.593E+01 -.506E+02 0.535E+02 0.545E+01 0.544E+02 -.609E+02 0.509E+00 -.371E+01 0.737E+01 -.381E-03 -.298E-04 -.137E-03 0.843E+01 0.886E+02 0.974E+02 -.848E+01 -.965E+02 -.987E+02 0.677E-01 0.787E+01 0.132E+01 -.311E-03 0.439E-03 -.677E-03 0.843E+01 -.886E+02 0.974E+02 -.848E+01 0.965E+02 -.987E+02 0.677E-01 -.787E+01 0.132E+01 -.311E-03 -.439E-03 -.677E-03 -.152E+02 0.255E+01 0.137E+02 0.188E+02 -.132E+01 -.770E+01 -.349E+01 -.125E+01 -.600E+01 -.305E-03 -.160E-03 -.440E-03 -.152E+02 -.255E+01 0.137E+02 0.188E+02 0.132E+01 -.770E+01 -.349E+01 0.125E+01 -.600E+01 -.305E-03 0.160E-03 -.440E-03 -.363E+02 -.832E-13 -.217E+03 0.373E+02 0.139E-12 0.226E+03 -.914E+00 0.000E+00 -.848E+01 -.912E-03 -.664E-13 0.140E-02 -.929E+02 0.146E-13 -.525E+02 0.101E+03 0.249E-12 0.489E+02 -.771E+01 0.000E+00 0.366E+01 0.340E-03 0.566E-13 0.130E-02 0.440E+02 0.142E-13 0.525E+02 -.469E+02 0.279E-12 -.601E+02 0.279E+01 0.000E+00 0.760E+01 0.640E-03 0.169E-12 -.730E-03 -.392E+02 0.305E-12 -.180E+03 0.400E+02 0.631E-13 0.187E+03 -.779E+00 0.000E+00 -.697E+01 0.570E-03 0.364E-12 0.232E-05 0.931E+02 0.212E-12 -.116E+03 -.998E+02 0.278E-12 0.121E+03 0.664E+01 0.000E+00 -.526E+01 0.673E-05 0.178E-12 -.369E-03 -.106E+03 -.379E-12 -.561E+02 0.114E+03 0.985E-13 0.526E+02 -.775E+01 0.000E+00 0.351E+01 -.270E-03 0.978E-13 -.648E-03 -.506E+02 0.220E+02 0.967E+02 0.557E+02 -.244E+02 -.930E+02 -.508E+01 0.235E+01 -.381E+01 -.286E-03 0.116E-03 -.227E-03 -.506E+02 -.220E+02 0.967E+02 0.557E+02 0.244E+02 -.930E+02 -.508E+01 -.235E+01 -.381E+01 -.286E-03 -.116E-03 -.227E-03 0.201E+02 0.491E+02 0.193E+03 -.222E+02 -.552E+02 -.197E+03 0.210E+01 0.611E+01 0.398E+01 0.793E-05 -.211E-03 0.783E-04 0.201E+02 -.491E+02 0.193E+03 -.222E+02 0.552E+02 -.197E+03 0.210E+01 -.611E+01 0.398E+01 0.793E-05 0.211E-03 0.783E-04 0.626E+02 -.194E+02 -.164E+03 -.693E+02 0.175E+02 0.168E+03 0.669E+01 0.190E+01 -.427E+01 0.667E-04 0.986E-04 0.987E-03 0.626E+02 0.194E+02 -.164E+03 -.693E+02 -.175E+02 0.168E+03 0.669E+01 -.190E+01 -.427E+01 0.667E-04 -.986E-04 0.987E-03 -.915E+01 -.469E+02 -.163E+03 0.148E+02 0.503E+02 0.167E+03 -.569E+01 -.345E+01 -.394E+01 0.411E-04 0.254E-04 0.538E-03 -.915E+01 0.469E+02 -.163E+03 0.148E+02 -.503E+02 0.167E+03 -.569E+01 0.345E+01 -.394E+01 0.411E-04 -.254E-04 0.538E-03 0.430E+02 0.150E+02 -.192E+03 -.475E+02 -.124E+02 0.198E+03 0.440E+01 -.267E+01 -.637E+01 0.212E-03 -.244E-03 0.355E-03 0.430E+02 -.150E+02 -.192E+03 -.475E+02 0.124E+02 0.198E+03 0.440E+01 0.267E+01 -.637E+01 0.212E-03 0.244E-03 0.355E-03 -.116E+02 0.500E+02 -.132E+03 0.172E+02 -.532E+02 0.134E+03 -.559E+01 0.319E+01 -.206E+01 0.187E-04 -.419E-03 0.608E-03 -.116E+02 -.500E+02 -.132E+03 0.172E+02 0.532E+02 0.134E+03 -.559E+01 -.319E+01 -.206E+01 0.187E-04 0.419E-03 0.608E-03 0.177E+02 0.696E+02 0.167E+03 -.190E+02 -.772E+02 -.169E+03 0.127E+01 0.757E+01 0.168E+01 0.643E-03 -.142E-03 -.445E-03 0.177E+02 -.696E+02 0.167E+03 -.190E+02 0.772E+02 -.169E+03 0.127E+01 -.757E+01 0.168E+01 0.643E-03 0.142E-03 -.445E-03 0.456E+02 -.368E+02 0.198E+03 -.501E+02 0.417E+02 -.202E+03 0.439E+01 -.489E+01 0.438E+01 0.663E-03 -.116E-03 -.458E-03 0.456E+02 0.368E+02 0.198E+03 -.501E+02 -.417E+02 -.202E+03 0.439E+01 0.489E+01 0.438E+01 0.663E-03 0.116E-03 -.458E-03 -.170E+02 0.129E-12 0.146E+03 0.198E+02 0.267E-12 -.153E+03 -.277E+01 0.000E+00 0.677E+01 0.578E-03 0.210E-12 -.898E-04 0.661E+02 -.269E-12 -.204E+03 -.737E+02 0.296E-13 0.208E+03 0.766E+01 0.000E+00 -.367E+01 0.118E-02 0.467E-12 0.137E-02 0.848E+02 0.113E-12 0.518E+02 -.931E+02 0.333E-12 -.524E+02 0.823E+01 0.000E+00 0.561E+00 -.137E-03 0.134E-12 -.851E-03 -.793E+02 0.566E-13 -.212E+03 0.855E+02 0.243E-13 0.218E+03 -.619E+01 0.000E+00 -.587E+01 0.191E-02 0.247E-12 -.401E-03 ----------------------------------------------------------------------------------------------- 0.666E+02 -.340E-10 0.128E+03 -.853E-12 0.306E-12 -.307E-11 -.666E+02 0.000E+00 -.128E+03 0.572E-02 -.510E-11 -.149E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.95593 8.02780 1.52538 0.005944 0.000000 -0.001566 4.46401 8.02780 4.07030 0.001137 0.000000 -0.001795 5.58320 13.20669 4.57524 0.002878 -0.002107 0.006136 5.58320 2.84891 4.57524 0.002878 0.002107 0.006136 0.01842 0.00000 4.20033 -0.001620 0.000000 0.000572 3.40491 0.00000 1.34816 0.001544 0.000000 -0.000106 2.87335 4.95005 2.17950 0.000041 0.001323 -0.000665 2.87335 11.10555 2.17950 0.000041 -0.001323 -0.000665 8.87473 12.17353 3.26018 0.001309 0.004981 0.004115 8.87473 3.88207 3.26018 0.001309 -0.004981 0.004115 1.40242 12.19893 7.98374 0.006595 -0.000361 0.000957 1.40242 3.85667 7.98374 0.006595 0.000361 0.000957 8.39298 0.00000 8.22793 -0.000710 0.000000 -0.005296 3.45753 8.02780 7.96427 -0.000177 0.000000 -0.005423 6.17587 11.78510 8.21095 0.003724 0.000981 -0.004359 6.17587 4.27050 8.21095 0.003724 -0.000981 -0.004359 8.53675 13.34990 6.15883 -0.023045 0.002861 -0.008960 8.53675 2.70570 6.15883 -0.023045 -0.002861 -0.008960 3.79013 10.75127 5.93740 0.012939 0.004246 0.010209 3.79013 5.30433 5.93740 0.012939 -0.004246 0.010209 8.52279 13.28598 9.90513 0.007714 0.003494 -0.015813 8.52279 2.76962 9.90513 0.007714 -0.003494 -0.015813 3.57360 10.75710 9.81417 0.002316 0.022714 -0.040696 3.57360 5.29850 9.81417 0.002316 -0.022714 -0.040696 1.38223 8.02780 2.77423 -0.000896 0.000000 -0.001181 7.56490 8.02780 4.89722 0.001178 0.000000 -0.003734 2.75884 14.11714 3.69292 -0.000996 0.001537 0.000060 2.75884 1.93846 3.69292 -0.000996 -0.001537 0.000060 6.44505 0.00000 2.01297 -0.006342 0.000000 0.005304 0.40112 0.00000 1.01671 0.001482 0.000000 0.005861 5.69092 5.71519 1.17214 -0.001946 -0.001404 -0.000076 5.69092 10.34041 1.17214 -0.001946 0.001404 -0.000076 4.77325 11.63567 6.59957 -0.002213 0.003737 -0.003466 4.77325 4.41993 6.59957 -0.002213 -0.003737 -0.003466 9.50669 12.28331 6.44706 0.005436 -0.007888 0.003845 9.50669 3.77229 6.44706 0.005436 0.007888 0.003845 7.19809 13.04327 6.66530 0.009582 -0.000818 0.001318 7.19809 3.01233 6.66530 0.009582 0.000818 0.001318 9.03163 14.68074 6.60973 0.002055 0.008861 0.007610 9.03163 1.37486 6.60973 0.002055 -0.008861 0.007610 3.93957 9.35051 6.38711 -0.003044 -0.004303 -0.001420 3.93957 6.70509 6.38711 -0.003044 0.004303 -0.001420 2.39166 11.24660 6.19302 -0.006822 0.006548 0.002561 2.39166 4.80900 6.19302 -0.006822 -0.006548 0.002561 8.42236 13.47450 4.63134 0.007014 -0.004279 -0.003914 8.42236 2.58110 4.63134 0.007014 0.004279 -0.003914 4.03931 10.78610 4.45878 0.000673 -0.000226 -0.011720 4.03931 5.26950 4.45878 0.000673 0.000226 -0.011720 1.46803 8.02780 7.13349 -0.004355 0.000000 -0.002078 7.81882 10.47791 3.17783 0.028793 0.012008 0.004884 7.81882 5.57769 3.17783 0.028793 -0.012008 0.004884 2.09218 14.03582 7.11140 -0.004256 0.002889 0.000002 2.09218 2.01978 7.11140 -0.004256 -0.002889 0.000002 7.34349 10.12300 7.51638 0.007123 0.001875 0.000475 7.34349 5.93260 7.51638 0.007123 -0.001875 0.000475 0.80868 10.99753 4.01154 -0.015824 0.000157 -0.023373 0.80868 5.05807 4.01154 -0.015824 -0.000157 -0.023373 2.98590 11.99307 9.16006 0.007588 -0.015863 0.012045 2.98590 4.06253 9.16006 0.007588 0.015863 0.012045 7.75028 12.06973 9.43987 -0.001651 -0.005624 0.006238 7.75028 3.98587 9.43987 -0.001651 0.005624 0.006238 0.24590 13.24541 9.21324 -0.003310 0.003245 0.010592 0.24590 2.81019 9.21324 -0.003310 -0.003245 0.010592 7.77333 14.50729 9.37510 0.000400 0.001177 0.005468 7.77333 1.54831 9.37510 0.000400 -0.001177 0.005468 2.85790 9.56788 9.14204 -0.000595 -0.003665 0.003922 2.85790 6.48772 9.14204 -0.000595 0.003665 0.003922 5.01078 10.70176 9.42602 -0.004547 -0.004569 0.002345 5.01078 5.35384 9.42602 -0.004547 0.004569 0.002345 8.64097 13.33544 11.33949 -0.001030 -0.000066 -0.000819 8.64097 2.72016 11.33949 -0.001030 0.000066 -0.000819 3.36569 10.73370 11.23469 -0.007073 -0.002876 0.027465 3.36569 5.32190 11.23469 -0.007073 0.002876 0.027465 5.36146 8.02780 8.66193 0.004479 0.000000 -0.007186 6.51067 0.00000 7.33205 0.004301 0.000000 0.000949 0.74248 0.00000 8.82418 -0.018884 0.000000 -0.037378 0.58120 2.95743 2.00357 -0.003406 0.001731 -0.002902 0.58120 13.09817 2.00357 -0.003406 -0.001731 -0.002902 5.28382 13.61264 8.70910 -0.003477 0.004668 0.020965 5.28382 2.44296 8.70910 -0.003477 -0.004668 0.020965 0.43348 10.39757 8.63975 -0.005297 0.001419 0.007754 0.43348 5.65803 8.63975 -0.005297 -0.001419 0.007754 7.27629 3.11946 2.07829 0.010323 0.004343 0.015690 7.27629 12.93614 2.07829 0.010323 -0.004343 0.015690 5.32453 0.00000 4.82816 0.001242 0.000000 -0.001450 0.87387 0.00000 11.40538 -0.027084 0.000000 -0.028820 1.22359 8.02780 6.19580 -0.001656 0.000000 0.006253 0.64654 8.02780 7.65303 0.001319 0.000000 -0.002152 6.96470 10.44348 2.64121 -0.022253 -0.005429 -0.016685 6.96470 5.61212 2.64121 -0.022253 0.005429 -0.016685 7.78017 9.76264 3.87384 -0.001008 -0.011576 0.008594 7.78017 6.29296 3.87384 -0.001008 0.011576 0.008594 2.38730 13.84141 6.19973 0.002018 -0.000720 -0.000030 2.38730 2.21419 6.19973 0.002018 0.000720 -0.000030 1.20256 14.45889 7.01468 0.003167 -0.002608 0.002074 1.20256 1.59671 7.01468 0.003167 0.002608 0.002074 8.29620 10.25069 7.73703 -0.003773 -0.004700 0.001744 8.29620 5.80491 7.73703 -0.003773 0.004700 0.001744 7.30606 9.69089 6.64287 0.000348 0.000703 -0.002459 7.30606 6.36471 6.64287 0.000348 -0.000703 -0.002459 0.80639 10.02450 3.85791 0.002238 -0.000555 0.002937 0.80639 6.03110 3.85791 0.002238 0.000555 0.002937 1.32002 11.15408 4.87169 0.011659 0.002969 0.017565 1.32002 4.90152 4.87169 0.011659 -0.002969 0.017565 5.48681 8.02780 9.62519 0.005946 0.000000 -0.011230 6.24351 8.02780 8.26061 -0.005870 0.000000 0.001317 6.15736 0.00000 6.41746 -0.001159 0.000000 0.002292 0.87059 0.00000 9.82484 0.003676 0.000000 0.021348 5.73798 0.00000 7.92083 -0.000970 0.000000 0.002769 1.62613 0.00000 8.42893 0.009010 0.000000 0.002303 1.33998 2.59904 2.57272 -0.000014 -0.003197 0.000048 1.33998 13.45656 2.57272 -0.000014 0.003197 0.000048 0.30852 2.14598 1.49162 0.000882 0.001827 0.001077 0.30852 13.90962 1.49162 0.000882 -0.001827 0.001077 4.49579 13.39448 9.25320 0.011488 0.000477 -0.013701 4.49579 2.66112 9.25320 0.011488 -0.000477 -0.013701 5.99654 14.05093 9.24434 -0.010850 -0.004908 -0.008139 5.99654 2.00467 9.24434 -0.010850 0.004908 -0.008139 9.52589 10.71039 9.41883 0.006392 -0.001413 -0.003518 9.52589 5.34521 9.41883 0.006392 0.001413 -0.003518 1.27443 9.92842 8.97040 0.003050 0.001804 -0.000773 1.27443 6.12718 8.97040 0.003050 -0.001804 -0.000773 7.10077 2.17261 1.85122 -0.002204 -0.011295 -0.003269 7.10077 13.88299 1.85122 -0.002204 0.011295 -0.003269 6.71832 3.71388 1.52084 -0.010474 0.007842 -0.008300 6.71832 12.34172 1.52084 -0.010474 -0.007842 -0.008300 5.67835 0.00000 3.89330 -0.003260 0.000000 0.000011 0.01021 0.00000 11.85077 -0.011073 0.000000 0.001228 4.35096 0.00000 4.74010 -0.006189 0.000000 0.000375 1.55989 0.00000 12.08746 0.011716 0.000000 0.031540 ----------------------------------------------------------------------------------- total drift: -0.026267 -0.000000 -0.002398 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4850526431 eV energy without entropy= -680.4850526431 energy(sigma->0) = -680.48505264 d Force = 0.8239082E-04[-0.174E-04, 0.182E-03] d Energy = 0.9009908E-04-0.771E-05 d Force =-0.1214685E+01[-0.121E+01,-0.121E+01] d Ewald =-0.1214685E+01-0.366E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.5376324E-04 (-0.3837970E-02) number of electron 559.9999991 magnetization augmentation part 34.9641064 magnetization free energy = -0.670953377045E+03 energy without entropy= -0.670953377045E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.6303070E-04 (-0.7628869E-04) number of electron 559.9999991 magnetization augmentation part 34.9640474 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9798 0.9798 free energy = -0.670953440076E+03 energy without entropy= -0.670953440076E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2574758E-05 (-0.2288248E-05) number of electron 559.9999991 magnetization augmentation part 34.9640474 magnetization free energy = -0.670953437501E+03 energy without entropy= -0.670953437501E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0979 2 -39.8037 3 -39.5817 4 -39.5817 5 -39.9235 6 -40.5852 7 -40.4878 8 -40.4878 9 -44.2064 10 -44.2064 11 -42.4131 12 -42.4131 13 -42.3425 14 -42.3732 15 -42.3151 16 -42.3151 17 -99.0770 18 -99.0770 19 -98.7257 20 -98.7257 21 -97.1067 22 -97.1067 23 -97.2352 24 -97.2352 25 -98.1475 26 -98.3576 27 -98.1871 28 -98.1871 29 -98.1023 30 -97.5055 31 -98.1234 32 -98.1234 33 -78.2712 34 -78.2712 35 -78.5309 36 -78.5309 37 -78.5147 38 -78.5147 39 -78.6909 40 -78.6909 41 -78.2730 42 -78.2730 43 -78.4070 44 -78.4070 45 -78.9743 46 -78.9743 47 -78.2509 48 -78.2509 49 -79.3940 50 -80.2986 51 -80.2986 52 -78.9253 53 -78.9253 54 -78.9943 55 -78.9943 56 -79.9860 57 -79.9860 58 -77.0423 59 -77.0423 60 -76.8804 61 -76.8804 62 -76.8360 63 -76.8360 64 -76.9891 65 -76.9891 66 -77.2254 67 -77.2254 68 -76.9495 69 -76.9495 70 -76.1878 71 -76.1878 72 -76.3054 73 -76.3054 74 -78.5356 75 -78.6465 76 -77.9749 77 -80.2118 78 -80.2118 79 -78.1309 80 -78.1309 81 -78.5538 82 -78.5538 83 -80.3668 84 -80.3668 85 -79.5847 86 -77.9111 87 -43.4462 88 -43.2280 89 -43.3170 90 -43.3170 91 -43.5271 92 -43.5271 93 -42.7847 94 -42.7847 95 -42.4304 96 -42.4304 97 -42.3714 98 -42.3714 99 -42.8854 100 -42.8854 101 -43.6364 102 -43.6364 103 -42.6488 104 -42.6488 105 -42.3526 106 -42.4886 107 -42.3582 108 -40.8411 109 -42.5884 110 -42.2751 111 -43.2238 112 -43.2238 113 -43.4010 114 -43.4010 115 -41.6959 116 -41.6959 117 -41.4501 118 -41.4501 119 -42.1815 120 -42.1815 121 -41.3594 122 -41.3594 123 -43.6924 124 -43.6924 125 -43.7854 126 -43.7854 127 -42.9160 128 -41.6990 129 -43.4584 130 -41.9936 E-fermi : -2.6569 XC(G=0): -3.8698 alpha+bet : -3.0568 Fermi energy: -2.6568613986 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7982 2.00000 2 -33.3001 2.00000 3 -33.2101 2.00000 4 -33.2100 2.00000 5 -32.6391 2.00000 6 -32.5303 2.00000 7 -32.3243 2.00000 8 -32.3238 2.00000 9 -27.5096 2.00000 10 -27.5025 2.00000 11 -27.0990 2.00000 12 -27.0907 2.00000 13 -25.5921 2.00000 14 -25.5857 2.00000 15 -25.4526 2.00000 16 -25.4470 2.00000 17 -25.0004 2.00000 18 -24.9985 2.00000 19 -24.7915 2.00000 20 -24.7884 2.00000 21 -24.7574 2.00000 22 -24.7556 2.00000 23 -24.5054 2.00000 24 -24.5037 2.00000 25 -24.2591 2.00000 26 -24.1106 2.00000 27 -23.7469 2.00000 28 -23.7169 2.00000 29 -23.6739 2.00000 30 -23.6583 2.00000 31 -23.4037 2.00000 32 -23.3490 2.00000 33 -23.3373 2.00000 34 -23.3099 2.00000 35 -23.3085 2.00000 36 -23.2598 2.00000 37 -23.1982 2.00000 38 -23.1830 2.00000 39 -23.1113 2.00000 40 -23.1038 2.00000 41 -23.0200 2.00000 42 -22.9597 2.00000 43 -22.8985 2.00000 44 -22.8812 2.00000 45 -22.8350 2.00000 46 -22.7609 2.00000 47 -22.7556 2.00000 48 -22.7370 2.00000 49 -22.7303 2.00000 50 -22.3832 2.00000 51 -21.5198 2.00000 52 -21.5085 2.00000 53 -21.4263 2.00000 54 -21.4236 2.00000 55 -21.3907 2.00000 56 -21.3678 2.00000 57 -21.3297 2.00000 58 -21.3157 2.00000 59 -21.2688 2.00000 60 -21.2576 2.00000 61 -21.2406 2.00000 62 -21.2260 2.00000 63 -17.9853 2.00000 64 -17.8887 2.00000 65 -17.8204 2.00000 66 -17.7748 2.00000 67 -17.7604 2.00000 68 -17.6720 2.00000 69 -17.6406 2.00000 70 -17.3166 2.00000 71 -17.2375 2.00000 72 -17.1734 2.00000 73 -17.1443 2.00000 74 -16.8267 2.00000 75 -16.7800 2.00000 76 -16.7535 2.00000 77 -16.7277 2.00000 78 -16.7122 2.00000 79 -16.7039 2.00000 80 -16.6399 2.00000 81 -16.6384 2.00000 82 -16.5401 2.00000 83 -16.1654 2.00000 84 -16.1546 2.00000 85 -16.0675 2.00000 86 -16.0630 2.00000 87 -16.0309 2.00000 88 -16.0125 2.00000 89 -15.8862 2.00000 90 -15.8688 2.00000 91 -15.8473 2.00000 92 -15.8383 2.00000 93 -15.8280 2.00000 94 -15.8231 2.00000 95 -13.4749 2.00000 96 -13.3187 2.00000 97 -13.2010 2.00000 98 -13.1197 2.00000 99 -12.9943 2.00000 100 -12.8165 2.00000 101 -12.6505 2.00000 102 -12.5565 2.00000 103 -12.4098 2.00000 104 -12.3607 2.00000 105 -12.2378 2.00000 106 -12.2224 2.00000 107 -12.1919 2.00000 108 -12.0477 2.00000 109 -11.8388 2.00000 110 -11.8371 2.00000 111 -11.7424 2.00000 112 -11.6751 2.00000 113 -11.6668 2.00000 114 -11.5990 2.00000 115 -11.5392 2.00000 116 -11.3394 2.00000 117 -11.3166 2.00000 118 -11.1627 2.00000 119 -11.0917 2.00000 120 -11.0226 2.00000 121 -10.9646 2.00000 122 -10.9548 2.00000 123 -10.8916 2.00000 124 -10.8514 2.00000 125 -10.7591 2.00000 126 -10.7507 2.00000 127 -10.7025 2.00000 128 -10.6576 2.00000 129 -10.5865 2.00000 130 -10.5819 2.00000 131 -10.4939 2.00000 132 -10.4046 2.00000 133 -10.3916 2.00000 134 -10.2009 2.00000 135 -10.1574 2.00000 136 -10.0952 2.00000 137 -10.0793 2.00000 138 -10.0435 2.00000 139 -9.9526 2.00000 140 -9.9188 2.00000 141 -9.6933 2.00000 142 -9.6564 2.00000 143 -9.5526 2.00000 144 -9.4194 2.00000 145 -9.3744 2.00000 146 -9.3739 2.00000 147 -9.3466 2.00000 148 -9.2790 2.00000 149 -9.2548 2.00000 150 -8.9928 2.00000 151 -8.9737 2.00000 152 -8.9135 2.00000 153 -8.8982 2.00000 154 -8.7021 2.00000 155 -8.4000 2.00000 156 -8.3595 2.00000 157 -8.3484 2.00000 158 -8.3213 2.00000 159 -8.2185 2.00000 160 -8.1695 2.00000 161 -8.0569 2.00000 162 -8.0092 2.00000 163 -7.9653 2.00000 164 -7.9050 2.00000 165 -7.8980 2.00000 166 -7.8380 2.00000 167 -7.8035 2.00000 168 -7.7702 2.00000 169 -7.7418 2.00000 170 -7.6712 2.00000 171 -7.6678 2.00000 172 -7.5834 2.00000 173 -7.5078 2.00000 174 -7.4529 2.00000 175 -7.4447 2.00000 176 -7.3300 2.00000 177 -7.3235 2.00000 178 -7.2848 2.00000 179 -7.2807 2.00000 180 -7.2419 2.00000 181 -7.2265 2.00000 182 -7.1962 2.00000 183 -7.1766 2.00000 184 -7.1050 2.00000 185 -7.0641 2.00000 186 -7.0620 2.00000 187 -7.0023 2.00000 188 -6.9804 2.00000 189 -6.9292 2.00000 190 -6.9044 2.00000 191 -6.8956 2.00000 192 -6.8338 2.00000 193 -6.7586 2.00000 194 -6.7007 2.00000 195 -6.6982 2.00000 196 -6.6411 2.00000 197 -6.6070 2.00000 198 -6.5317 2.00000 199 -6.4583 2.00000 200 -6.4448 2.00000 201 -6.4059 2.00000 202 -6.3323 2.00000 203 -6.2404 2.00000 204 -6.2179 2.00000 205 -6.1939 2.00000 206 -6.1221 2.00000 207 -6.1133 2.00000 208 -6.0865 2.00000 209 -6.0770 2.00000 210 -6.0620 2.00000 211 -6.0480 2.00000 212 -6.0207 2.00000 213 -6.0077 2.00000 214 -6.0069 2.00000 215 -6.0020 2.00000 216 -5.9712 2.00000 217 -5.9448 2.00000 218 -5.9355 2.00000 219 -5.9000 2.00000 220 -5.8848 2.00000 221 -5.8794 2.00000 222 -5.8741 2.00000 223 -5.8143 2.00000 224 -5.8065 2.00000 225 -5.7798 2.00000 226 -5.7725 2.00000 227 -5.7534 2.00000 228 -5.7301 2.00000 229 -5.6960 2.00000 230 -5.6770 2.00000 231 -5.6551 2.00000 232 -5.6397 2.00000 233 -5.6275 2.00000 234 -5.5416 2.00000 235 -5.5261 2.00000 236 -5.4658 2.00000 237 -5.4193 2.00000 238 -5.3180 2.00000 239 -5.2917 2.00000 240 -5.2600 2.00000 241 -5.2191 2.00000 242 -5.1921 2.00000 243 -5.1601 2.00000 244 -5.1545 2.00000 245 -5.1357 2.00000 246 -5.1059 2.00000 247 -5.0918 2.00000 248 -5.0839 2.00000 249 -5.0659 2.00000 250 -5.0422 2.00000 251 -5.0187 2.00000 252 -5.0151 2.00000 253 -5.0067 2.00000 254 -4.9899 2.00000 255 -4.9630 2.00000 256 -4.9318 2.00000 257 -4.8745 2.00000 258 -4.8273 2.00000 259 -4.8082 2.00000 260 -4.7849 2.00000 261 -4.7835 2.00000 262 -4.7431 2.00000 263 -4.7268 2.00000 264 -4.7021 2.00000 265 -4.6808 2.00000 266 -4.5758 2.00000 267 -4.4577 2.00000 268 -4.3125 2.00000 269 -3.9202 2.00000 270 -3.7479 2.00000 271 -3.6066 2.00000 272 -3.4678 2.00000 273 -3.1652 2.00000 274 -3.1095 2.00000 275 -3.1049 2.00000 276 -3.0783 2.00000 277 -3.0279 2.00000 278 -2.9459 2.00000 279 -2.9237 2.00000 280 -2.9027 2.00000 281 -0.5593 0.00000 282 0.2220 0.00000 283 0.2595 0.00000 284 0.6985 0.00000 285 1.1258 0.00000 286 1.1845 0.00000 287 1.2004 0.00000 288 1.3681 0.00000 289 1.4637 0.00000 290 1.5503 0.00000 291 1.7371 0.00000 292 1.7678 0.00000 293 1.8158 0.00000 294 1.8578 0.00000 295 1.9851 0.00000 296 2.0543 0.00000 297 2.0949 0.00000 298 2.1856 0.00000 299 2.2394 0.00000 300 2.2662 0.00000 301 2.3612 0.00000 302 2.3863 0.00000 303 2.4392 0.00000 304 2.4809 0.00000 305 2.5847 0.00000 306 2.6390 0.00000 307 2.7009 0.00000 308 2.7819 0.00000 309 2.7962 0.00000 310 2.8038 0.00000 311 2.8595 0.00000 312 2.8804 0.00000 313 2.9142 0.00000 314 2.9679 0.00000 315 3.0571 0.00000 316 3.0665 0.00000 317 3.1425 0.00000 318 3.1741 0.00000 319 3.1929 0.00000 320 3.1995 0.00000 321 3.2928 0.00000 322 3.2960 0.00000 323 3.3422 0.00000 324 3.3813 0.00000 325 3.4233 0.00000 326 3.4344 0.00000 327 3.5064 0.00000 328 3.5130 0.00000 329 3.5508 0.00000 330 3.5567 0.00000 331 3.6180 0.00000 332 3.6754 0.00000 333 3.6765 0.00000 334 3.7308 0.00000 335 3.7324 0.00000 336 3.7689 0.00000 337 3.7964 0.00000 338 3.8401 0.00000 339 3.8856 0.00000 340 3.8922 0.00000 341 3.9475 0.00000 342 3.9481 0.00000 343 3.9847 0.00000 344 4.0199 0.00000 345 4.0308 0.00000 346 4.0487 0.00000 347 4.0589 0.00000 348 4.0922 0.00000 349 4.1287 0.00000 350 4.1487 0.00000 351 4.1765 0.00000 352 4.1829 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7982 2.00000 2 -33.3001 2.00000 3 -33.2101 2.00000 4 -33.2100 2.00000 5 -32.6391 2.00000 6 -32.5303 2.00000 7 -32.3243 2.00000 8 -32.3238 2.00000 9 -27.5095 2.00000 10 -27.5024 2.00000 11 -27.0992 2.00000 12 -27.0909 2.00000 13 -25.5915 2.00000 14 -25.5851 2.00000 15 -25.4533 2.00000 16 -25.4476 2.00000 17 -25.0005 2.00000 18 -24.9986 2.00000 19 -24.7915 2.00000 20 -24.7885 2.00000 21 -24.7575 2.00000 22 -24.7557 2.00000 23 -24.5050 2.00000 24 -24.5033 2.00000 25 -24.2591 2.00000 26 -24.1106 2.00000 27 -23.7464 2.00000 28 -23.7164 2.00000 29 -23.6763 2.00000 30 -23.6602 2.00000 31 -23.4031 2.00000 32 -23.3479 2.00000 33 -23.3347 2.00000 34 -23.3108 2.00000 35 -23.3074 2.00000 36 -23.2592 2.00000 37 -23.1984 2.00000 38 -23.1832 2.00000 39 -23.1090 2.00000 40 -23.1027 2.00000 41 -23.0200 2.00000 42 -22.9608 2.00000 43 -22.9009 2.00000 44 -22.8827 2.00000 45 -22.8349 2.00000 46 -22.7604 2.00000 47 -22.7549 2.00000 48 -22.7379 2.00000 49 -22.7312 2.00000 50 -22.3832 2.00000 51 -21.5174 2.00000 52 -21.5063 2.00000 53 -21.4182 2.00000 54 -21.4176 2.00000 55 -21.3899 2.00000 56 -21.3642 2.00000 57 -21.3396 2.00000 58 -21.3255 2.00000 59 -21.2704 2.00000 60 -21.2596 2.00000 61 -21.2406 2.00000 62 -21.2261 2.00000 63 -17.9885 2.00000 64 -17.8886 2.00000 65 -17.8206 2.00000 66 -17.7693 2.00000 67 -17.7608 2.00000 68 -17.6833 2.00000 69 -17.6451 2.00000 70 -17.3163 2.00000 71 -17.2372 2.00000 72 -17.1447 2.00000 73 -17.1408 2.00000 74 -16.8267 2.00000 75 -16.7797 2.00000 76 -16.7534 2.00000 77 -16.7270 2.00000 78 -16.7124 2.00000 79 -16.7055 2.00000 80 -16.6388 2.00000 81 -16.6378 2.00000 82 -16.5603 2.00000 83 -16.1645 2.00000 84 -16.1551 2.00000 85 -16.0689 2.00000 86 -16.0633 2.00000 87 -16.0315 2.00000 88 -16.0124 2.00000 89 -15.8855 2.00000 90 -15.8691 2.00000 91 -15.8471 2.00000 92 -15.8365 2.00000 93 -15.8288 2.00000 94 -15.8232 2.00000 95 -13.4258 2.00000 96 -13.2691 2.00000 97 -13.1912 2.00000 98 -13.1233 2.00000 99 -13.0554 2.00000 100 -12.8990 2.00000 101 -12.6468 2.00000 102 -12.5557 2.00000 103 -12.4065 2.00000 104 -12.3583 2.00000 105 -12.2394 2.00000 106 -12.2221 2.00000 107 -12.1935 2.00000 108 -12.0453 2.00000 109 -11.8773 2.00000 110 -11.8594 2.00000 111 -11.7576 2.00000 112 -11.6628 2.00000 113 -11.6303 2.00000 114 -11.5262 2.00000 115 -11.5236 2.00000 116 -11.3283 2.00000 117 -11.3221 2.00000 118 -11.1922 2.00000 119 -11.1025 2.00000 120 -11.0625 2.00000 121 -10.9339 2.00000 122 -10.9098 2.00000 123 -10.9082 2.00000 124 -10.8489 2.00000 125 -10.7974 2.00000 126 -10.7896 2.00000 127 -10.7416 2.00000 128 -10.6541 2.00000 129 -10.5750 2.00000 130 -10.5658 2.00000 131 -10.4387 2.00000 132 -10.4108 2.00000 133 -10.3743 2.00000 134 -10.1667 2.00000 135 -10.1531 2.00000 136 -10.0903 2.00000 137 -10.0837 2.00000 138 -10.0461 2.00000 139 -9.9650 2.00000 140 -9.9142 2.00000 141 -9.7128 2.00000 142 -9.6796 2.00000 143 -9.5625 2.00000 144 -9.4218 2.00000 145 -9.4103 2.00000 146 -9.3515 2.00000 147 -9.3261 2.00000 148 -9.2783 2.00000 149 -9.1419 2.00000 150 -9.0412 2.00000 151 -8.9866 2.00000 152 -8.9527 2.00000 153 -8.8907 2.00000 154 -8.6783 2.00000 155 -8.4480 2.00000 156 -8.4105 2.00000 157 -8.3700 2.00000 158 -8.3027 2.00000 159 -8.2119 2.00000 160 -8.1662 2.00000 161 -7.9932 2.00000 162 -7.9907 2.00000 163 -7.9640 2.00000 164 -7.9597 2.00000 165 -7.9186 2.00000 166 -7.8397 2.00000 167 -7.7692 2.00000 168 -7.7624 2.00000 169 -7.7319 2.00000 170 -7.6477 2.00000 171 -7.6414 2.00000 172 -7.5709 2.00000 173 -7.4948 2.00000 174 -7.4872 2.00000 175 -7.4727 2.00000 176 -7.4081 2.00000 177 -7.3893 2.00000 178 -7.2818 2.00000 179 -7.2346 2.00000 180 -7.2150 2.00000 181 -7.1712 2.00000 182 -7.1530 2.00000 183 -7.1184 2.00000 184 -7.0809 2.00000 185 -7.0552 2.00000 186 -7.0459 2.00000 187 -7.0240 2.00000 188 -6.9378 2.00000 189 -6.9349 2.00000 190 -6.8849 2.00000 191 -6.8831 2.00000 192 -6.8206 2.00000 193 -6.8178 2.00000 194 -6.7154 2.00000 195 -6.7141 2.00000 196 -6.6870 2.00000 197 -6.6643 2.00000 198 -6.5280 2.00000 199 -6.4437 2.00000 200 -6.4147 2.00000 201 -6.3565 2.00000 202 -6.3035 2.00000 203 -6.2752 2.00000 204 -6.2194 2.00000 205 -6.1868 2.00000 206 -6.1456 2.00000 207 -6.1094 2.00000 208 -6.0761 2.00000 209 -6.0482 2.00000 210 -6.0476 2.00000 211 -6.0262 2.00000 212 -6.0246 2.00000 213 -6.0137 2.00000 214 -6.0000 2.00000 215 -5.9886 2.00000 216 -5.9873 2.00000 217 -5.9713 2.00000 218 -5.9536 2.00000 219 -5.9123 2.00000 220 -5.9117 2.00000 221 -5.8652 2.00000 222 -5.8588 2.00000 223 -5.8501 2.00000 224 -5.8057 2.00000 225 -5.7939 2.00000 226 -5.7781 2.00000 227 -5.7593 2.00000 228 -5.7462 2.00000 229 -5.6998 2.00000 230 -5.6859 2.00000 231 -5.6774 2.00000 232 -5.6276 2.00000 233 -5.6150 2.00000 234 -5.5024 2.00000 235 -5.4940 2.00000 236 -5.4618 2.00000 237 -5.4056 2.00000 238 -5.3426 2.00000 239 -5.2821 2.00000 240 -5.2735 2.00000 241 -5.2024 2.00000 242 -5.1983 2.00000 243 -5.1716 2.00000 244 -5.1560 2.00000 245 -5.1534 2.00000 246 -5.1204 2.00000 247 -5.1193 2.00000 248 -5.1020 2.00000 249 -5.0818 2.00000 250 -5.0516 2.00000 251 -5.0509 2.00000 252 -5.0165 2.00000 253 -5.0142 2.00000 254 -4.9624 2.00000 255 -4.9259 2.00000 256 -4.9193 2.00000 257 -4.8803 2.00000 258 -4.8773 2.00000 259 -4.8225 2.00000 260 -4.7946 2.00000 261 -4.7717 2.00000 262 -4.7478 2.00000 263 -4.7282 2.00000 264 -4.7072 2.00000 265 -4.6875 2.00000 266 -4.5725 2.00000 267 -4.4563 2.00000 268 -4.3151 2.00000 269 -3.8747 2.00000 270 -3.7100 2.00000 271 -3.6448 2.00000 272 -3.5060 2.00000 273 -3.1675 2.00000 274 -3.1078 2.00000 275 -3.1064 2.00000 276 -3.0829 2.00000 277 -3.0110 2.00000 278 -2.9376 2.00000 279 -2.9359 2.00000 280 -2.9124 2.00000 281 -0.0676 0.00000 282 -0.0371 0.00000 283 0.5472 0.00000 284 0.7223 0.00000 285 0.7538 0.00000 286 0.9045 0.00000 287 0.9279 0.00000 288 1.2261 0.00000 289 1.6213 0.00000 290 1.7096 0.00000 291 1.7304 0.00000 292 1.7767 0.00000 293 1.8705 0.00000 294 1.8989 0.00000 295 1.9854 0.00000 296 2.0850 0.00000 297 2.1260 0.00000 298 2.1492 0.00000 299 2.2327 0.00000 300 2.3527 0.00000 301 2.3763 0.00000 302 2.4289 0.00000 303 2.5170 0.00000 304 2.5665 0.00000 305 2.5890 0.00000 306 2.6379 0.00000 307 2.6922 0.00000 308 2.7004 0.00000 309 2.7781 0.00000 310 2.8036 0.00000 311 2.8368 0.00000 312 2.8976 0.00000 313 2.9242 0.00000 314 3.0057 0.00000 315 3.0352 0.00000 316 3.0970 0.00000 317 3.1747 0.00000 318 3.1775 0.00000 319 3.2204 0.00000 320 3.2389 0.00000 321 3.2391 0.00000 322 3.2580 0.00000 323 3.2848 0.00000 324 3.3632 0.00000 325 3.3999 0.00000 326 3.4329 0.00000 327 3.4632 0.00000 328 3.4847 0.00000 329 3.5343 0.00000 330 3.5940 0.00000 331 3.6075 0.00000 332 3.6512 0.00000 333 3.6684 0.00000 334 3.7355 0.00000 335 3.7580 0.00000 336 3.7614 0.00000 337 3.7804 0.00000 338 3.8104 0.00000 339 3.8111 0.00000 340 3.8236 0.00000 341 3.8753 0.00000 342 3.9107 0.00000 343 3.9114 0.00000 344 3.9413 0.00000 345 3.9769 0.00000 346 4.0567 0.00000 347 4.0593 0.00000 348 4.0941 0.00000 349 4.1165 0.00000 350 4.1217 0.00000 351 4.1689 0.00000 352 4.1739 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.522 -1.095 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.095 -1.336 0.000 0.003 -0.002 0.000 0.003 -0.001 0.000 0.000 -18.262 0.000 -0.000 -17.962 0.000 -0.000 0.001 0.003 0.000 -18.267 0.007 0.000 -17.967 0.007 -0.001 -0.002 -0.000 0.007 -18.259 -0.000 0.007 -17.960 0.000 0.000 -17.962 0.000 -0.000 -17.661 0.000 -0.000 0.001 0.003 0.000 -17.967 0.007 0.000 -17.666 0.007 -0.001 -0.001 -0.000 0.007 -17.960 -0.000 0.007 -17.658 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 0.000 0.000 0.002 0.000 -0.000 0.002 0.000 -0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.006 0.001 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.021 0.000 -0.048 0.021 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.195 0.000 -0.224 0.090 0.000 0.190 -0.076 0.000 0.000 -0.009 0.008 0.000 0.000 0.000 3.156 0.000 0.000 -1.142 0.000 0.000 0.056 -0.041 0.000 0.000 0.000 0.047 -0.224 0.000 2.589 0.368 0.000 -0.645 -0.296 0.000 0.000 -0.037 0.005 0.008 -0.021 0.090 0.000 0.368 3.161 0.000 -0.296 -1.129 0.000 0.000 -0.016 -0.026 -0.025 0.000 0.000 -1.142 0.000 0.000 1.140 0.000 0.000 -0.049 0.033 0.000 0.000 0.000 -0.048 0.190 0.000 -0.645 -0.296 0.000 0.709 0.225 0.000 0.000 0.028 -0.003 -0.007 0.021 -0.076 0.000 -0.296 -1.129 0.000 0.225 1.108 0.000 0.000 0.013 0.020 0.024 0.000 0.000 0.056 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.041 0.000 0.000 0.033 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.009 0.000 -0.037 -0.016 0.000 0.028 0.013 0.000 0.000 0.005 -0.001 -0.001 -0.004 0.008 0.000 0.005 -0.026 0.000 -0.003 0.020 0.000 0.000 -0.001 0.002 0.001 -0.001 0.000 0.000 0.008 -0.025 0.000 -0.007 0.024 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130450 Edisp (eV): -9.53183 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127399.43811126737.70412************ -0.00000 0.00000 714.25351 Hartree136411.13972136429.13421************ 0.00000 -0.00000 442.59750 E(xc) -2505.63679 -2509.45995 -2506.61835 0.00000 0.00000 2.14941 Local ************************254705.92782 0.00000 0.00000 -1106.65103 n-local -683.18930 -691.93009 -680.65805 -0.00000 0.00000 -2.81803 augment 154.53216 170.06027 155.93430 -0.00000 -0.00000 -2.65865 Kinetic 10156.74386 10374.62742 10177.91212 -0.00000 0.00000 -47.25510 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.72480 -11.19242 -8.36223 -0.00000 0.00000 0.40556 ------------------------------------------------------------------------------------- Total -5.55918 -5.57012 -3.43141 0.00000 0.00000 0.02317 in kB -2.31101 -2.31555 -1.42647 0.00000 0.00000 0.00963 external pressure = -2.02 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.602E+02 -.204E-11 0.134E+04 0.597E+02 -.144E-11 -.134E+04 0.587E+00 0.000E+00 -.137E+01 -.311E-02 -.887E-12 -.151E-02 -.521E+02 -.970E-12 0.874E+03 0.515E+02 0.503E-13 -.871E+03 0.561E+00 0.000E+00 -.319E+01 -.316E-03 0.275E-11 -.130E-02 0.861E+02 -.659E+02 0.665E+03 -.863E+02 0.654E+02 -.663E+03 0.105E+00 0.437E+00 -.239E+01 0.163E-02 0.136E-02 -.211E-02 0.861E+02 0.659E+02 0.665E+03 -.863E+02 -.654E+02 -.663E+03 0.105E+00 -.437E+00 -.239E+01 0.163E-02 -.136E-02 -.211E-02 -.819E+02 -.172E-11 0.775E+03 0.816E+02 -.516E-12 -.774E+03 0.326E+00 0.000E+00 -.620E+00 -.197E-02 -.778E-12 -.122E-02 -.612E+02 -.340E-12 0.134E+04 0.599E+02 -.304E-12 -.134E+04 0.131E+01 0.000E+00 -.254E+01 0.107E-02 0.199E-11 -.554E-03 -.595E+01 -.439E+02 0.135E+04 0.710E+01 0.444E+02 -.135E+04 -.106E+01 -.446E+00 -.307E+01 0.248E-03 -.180E-02 -.159E-02 -.595E+01 0.439E+02 0.135E+04 0.710E+01 -.444E+02 -.135E+04 -.106E+01 0.446E+00 -.307E+01 0.248E-03 0.180E-02 -.159E-02 -.447E+01 0.211E+02 0.230E+03 0.419E+01 -.204E+02 -.229E+03 0.292E+00 -.640E+00 -.107E+01 -.610E-04 0.657E-03 -.404E-03 -.447E+01 -.211E+02 0.230E+03 0.419E+01 0.204E+02 -.229E+03 0.292E+00 0.640E+00 -.107E+01 -.610E-04 -.657E-03 -.404E-03 -.142E+02 0.606E+01 -.130E+03 0.141E+02 -.544E+01 0.132E+03 0.840E-01 -.608E+00 -.190E+01 0.453E-03 -.196E-03 -.337E-04 -.142E+02 -.606E+01 -.130E+03 0.141E+02 0.544E+01 0.132E+03 0.840E-01 0.608E+00 -.190E+01 0.453E-03 0.196E-03 -.337E-04 0.113E+02 -.159E-12 -.151E+03 -.116E+02 -.292E-12 0.153E+03 0.316E+00 0.000E+00 -.152E+01 -.869E-04 -.737E-13 -.142E-02 0.551E+01 -.283E-12 -.135E+03 -.512E+01 -.843E-12 0.136E+03 -.389E+00 0.000E+00 -.117E+01 -.157E-03 0.143E-12 -.170E-03 -.792E+00 0.202E+02 -.151E+03 0.526E+00 -.200E+02 0.153E+03 0.258E+00 -.162E+00 -.187E+01 -.811E-03 0.766E-04 -.823E-03 -.792E+00 -.202E+02 -.151E+03 0.526E+00 0.200E+02 0.153E+03 0.258E+00 0.162E+00 -.187E+01 -.811E-03 -.766E-04 -.823E-03 0.615E+01 0.268E+02 0.789E+02 -.637E+01 -.289E+02 -.748E+02 0.218E+00 0.204E+01 -.414E+01 -.219E-02 0.362E-02 -.403E-02 0.615E+01 -.268E+02 0.789E+02 -.637E+01 0.289E+02 -.748E+02 0.218E+00 -.204E+01 -.414E+01 -.219E-02 -.362E-02 -.403E-02 -.326E+01 0.130E+02 0.109E+03 0.457E+01 -.137E+02 -.109E+03 -.130E+01 0.688E+00 -.538E+00 -.273E-03 0.770E-03 0.115E-02 -.326E+01 -.130E+02 0.109E+03 0.457E+01 0.137E+02 -.109E+03 -.130E+01 -.688E+00 -.538E+00 -.273E-03 -.770E-03 0.115E-02 0.224E+02 0.435E+02 -.859E+03 -.209E+02 -.439E+02 0.866E+03 -.160E+01 0.473E+00 -.687E+01 0.921E-03 -.222E-02 -.243E-02 0.224E+02 -.435E+02 -.859E+03 -.209E+02 0.439E+02 0.866E+03 -.160E+01 -.473E+00 -.687E+01 0.921E-03 0.222E-02 -.243E-02 -.857E+01 0.158E+02 -.845E+03 0.938E+01 -.145E+02 0.853E+03 -.832E+00 -.125E+01 -.781E+01 -.110E-02 0.299E-02 -.138E-02 -.857E+01 -.158E+02 -.845E+03 0.938E+01 0.145E+02 0.853E+03 -.832E+00 0.125E+01 -.781E+01 -.110E-02 -.299E-02 -.138E-02 0.114E+02 0.108E-11 0.865E+03 -.113E+02 0.171E-12 -.865E+03 -.159E+00 0.000E+00 0.110E+00 -.334E-03 0.427E-13 -.456E-02 -.621E+02 0.479E-11 0.287E+03 0.621E+02 -.190E-12 -.287E+03 -.109E+00 0.000E+00 -.792E+00 -.290E-02 0.658E-12 -.217E-02 -.491E+02 -.547E+02 0.622E+03 0.495E+02 0.549E+02 -.622E+03 -.334E+00 -.223E+00 -.697E+00 0.211E-02 0.429E-03 -.124E-02 -.491E+02 0.547E+02 0.622E+03 0.495E+02 -.549E+02 -.622E+03 -.334E+00 0.223E+00 -.697E+00 0.211E-02 -.429E-03 -.124E-02 0.130E+02 -.103E-11 0.100E+04 -.125E+02 -.416E-12 -.100E+04 -.617E+00 0.000E+00 0.568E+00 0.403E-02 0.670E-12 -.428E-02 0.285E+02 0.141E-11 0.110E+04 -.290E+02 -.222E-12 -.110E+04 0.563E+00 0.000E+00 0.637E+00 -.411E-03 0.109E-11 0.769E-03 0.487E+02 -.322E+02 0.110E+04 -.493E+02 0.326E+02 -.110E+04 0.534E+00 -.403E+00 0.102E+01 0.984E-03 0.138E-02 -.389E-02 0.487E+02 0.322E+02 0.110E+04 -.493E+02 -.326E+02 -.110E+04 0.534E+00 0.403E+00 0.102E+01 0.984E-03 -.138E-02 -.389E-02 -.148E+03 -.132E+03 -.143E+03 0.174E+03 0.159E+03 0.162E+03 -.265E+02 -.278E+02 -.184E+02 -.195E-02 0.308E-02 0.283E-02 -.148E+03 0.132E+03 -.143E+03 0.174E+03 -.159E+03 0.162E+03 -.265E+02 0.278E+02 -.184E+02 -.195E-02 -.308E-02 0.283E-02 -.129E+03 0.244E+03 -.302E+02 0.156E+03 -.280E+03 0.360E+02 -.273E+02 0.357E+02 -.584E+01 0.388E-02 -.283E-02 -.141E-03 -.129E+03 -.244E+03 -.302E+02 0.156E+03 0.280E+03 0.360E+02 -.273E+02 -.357E+02 -.584E+01 0.388E-02 0.283E-02 -.141E-03 0.234E+03 0.659E+02 -.131E+03 -.276E+03 -.728E+02 0.147E+03 0.424E+02 0.688E+01 -.161E+02 -.711E-02 0.506E-02 -.761E-02 0.234E+03 -.659E+02 -.131E+03 -.276E+03 0.728E+02 0.147E+03 0.424E+02 -.688E+01 -.161E+02 -.711E-02 -.506E-02 -.761E-02 -.878E+02 -.200E+03 -.837E+02 0.102E+03 0.238E+03 0.952E+02 -.139E+02 -.382E+02 -.115E+02 -.349E-02 -.193E-03 -.828E-02 -.878E+02 0.200E+03 -.837E+02 0.102E+03 -.238E+03 0.952E+02 -.139E+02 0.382E+02 -.115E+02 -.349E-02 0.193E-03 -.828E-02 -.524E+02 0.216E+03 -.551E+02 0.588E+02 -.256E+03 0.661E+02 -.649E+01 0.404E+02 -.110E+02 0.332E-02 0.339E-02 0.698E-02 -.524E+02 -.216E+03 -.551E+02 0.588E+02 0.256E+03 0.661E+02 -.649E+01 -.404E+02 -.110E+02 0.332E-02 -.339E-02 0.698E-02 0.198E+03 -.408E+02 0.108E+02 -.235E+03 0.536E+02 -.364E+01 0.371E+02 -.128E+02 -.715E+01 0.257E-02 -.923E-02 -.373E-02 0.198E+03 0.408E+02 0.108E+02 -.235E+03 -.536E+02 -.364E+01 0.371E+02 0.128E+02 -.715E+01 0.257E-02 0.923E-02 -.373E-02 0.174E+02 -.181E+02 0.611E+03 -.228E+02 0.285E+02 -.644E+03 0.538E+01 -.103E+02 0.329E+02 -.795E-02 0.121E-01 0.390E-02 0.174E+02 0.181E+02 0.611E+03 -.228E+02 -.285E+02 -.644E+03 0.538E+01 0.103E+02 0.329E+02 -.795E-02 -.121E-01 0.390E-02 -.697E+02 0.169E+02 0.654E+03 0.777E+02 -.156E+02 -.695E+03 -.799E+01 -.125E+01 0.413E+02 -.292E-02 0.237E-02 0.999E-04 -.697E+02 -.169E+02 0.654E+03 0.777E+02 0.156E+02 -.695E+03 -.799E+01 0.125E+01 0.413E+02 -.292E-02 -.237E-02 0.999E-04 0.127E+03 0.174E-11 -.170E+03 -.908E+02 0.116E-12 0.185E+03 -.367E+02 0.000E+00 -.150E+02 0.749E-02 0.134E-11 -.293E-02 -.372E+02 0.426E+02 0.631E+03 0.597E+02 -.255E+02 -.637E+03 -.226E+02 -.171E+02 0.615E+01 -.884E-02 0.279E-02 0.286E-02 -.372E+02 -.426E+02 0.631E+03 0.597E+02 0.255E+02 -.637E+03 -.226E+02 0.171E+02 0.615E+01 -.884E-02 -.279E-02 0.286E-02 -.188E+03 -.113E+03 -.224E+03 0.211E+03 0.110E+03 0.261E+03 -.227E+02 0.234E+01 -.365E+02 0.847E-03 0.796E-04 -.228E-02 -.188E+03 0.113E+03 -.224E+03 0.211E+03 -.110E+03 0.261E+03 -.227E+02 -.234E+01 -.365E+02 0.847E-03 -.796E-04 -.228E-02 -.156E+02 0.158E+03 -.307E+03 -.136E+02 -.151E+03 0.332E+03 0.292E+02 -.681E+01 -.249E+02 -.126E-01 -.513E-03 -.430E-02 -.156E+02 -.158E+03 -.307E+03 -.136E+02 0.151E+03 0.332E+03 0.292E+02 0.681E+01 -.249E+02 -.126E-01 0.513E-03 -.430E-02 0.487E+02 0.675E+02 0.539E+03 -.589E+02 -.427E+02 -.555E+03 0.102E+02 -.248E+02 0.160E+02 0.318E-02 0.384E-04 0.261E-03 0.487E+02 -.675E+02 0.539E+03 -.589E+02 0.427E+02 -.555E+03 0.102E+02 0.248E+02 0.160E+02 0.318E-02 -.384E-04 0.261E-03 0.721E+02 -.250E+03 -.646E+03 -.821E+02 0.284E+03 0.634E+03 0.100E+02 -.343E+02 0.119E+02 -.163E-02 0.184E-02 -.616E-02 0.721E+02 0.250E+03 -.646E+03 -.821E+02 -.284E+03 0.634E+03 0.100E+02 0.343E+02 0.119E+02 -.163E-02 -.184E-02 -.616E-02 0.134E+03 0.287E+03 -.751E+03 -.150E+03 -.321E+03 0.745E+03 0.161E+02 0.336E+02 0.602E+01 0.215E-02 0.423E-02 -.876E-02 0.134E+03 -.287E+03 -.751E+03 -.150E+03 0.321E+03 0.745E+03 0.161E+02 -.336E+02 0.602E+01 0.215E-02 -.423E-02 -.876E-02 -.263E+03 0.220E+02 -.655E+03 0.299E+03 -.171E+02 0.642E+03 -.361E+02 -.494E+01 0.133E+02 0.107E-02 -.657E-02 -.904E-02 -.263E+03 -.220E+02 -.655E+03 0.299E+03 0.171E+02 0.642E+03 -.361E+02 0.494E+01 0.133E+02 0.107E-02 0.657E-02 -.904E-02 0.187E+03 -.196E+03 -.718E+03 -.209E+03 0.224E+03 0.710E+03 0.211E+02 -.277E+02 0.858E+01 -.359E-03 -.302E-02 -.315E-02 0.187E+03 0.196E+03 -.718E+03 -.209E+03 -.224E+03 0.710E+03 0.211E+02 0.277E+02 0.858E+01 -.359E-03 0.302E-02 -.315E-02 0.130E+03 0.220E+03 -.657E+03 -.147E+03 -.247E+03 0.646E+03 0.168E+02 0.264E+02 0.112E+02 0.309E-03 0.167E-02 0.683E-03 0.130E+03 -.220E+03 -.657E+03 -.147E+03 0.247E+03 0.646E+03 0.168E+02 -.264E+02 0.112E+02 0.309E-03 -.167E-02 0.683E-03 -.280E+03 0.572E+02 -.751E+03 0.320E+03 -.647E+02 0.746E+03 -.402E+02 0.745E+01 0.477E+01 -.347E-02 0.795E-02 -.301E-02 -.280E+03 -.572E+02 -.751E+03 0.320E+03 0.647E+02 0.746E+03 -.402E+02 -.745E+01 0.477E+01 -.347E-02 -.795E-02 -.301E-02 0.188E+01 0.487E+02 -.125E+04 0.252E+01 -.472E+02 0.131E+04 -.442E+01 -.143E+01 -.531E+02 0.311E-02 -.525E-02 0.613E-02 0.188E+01 -.487E+02 -.125E+04 0.252E+01 0.472E+02 0.131E+04 -.442E+01 0.143E+01 -.531E+02 0.311E-02 0.525E-02 0.613E-02 0.350E+02 0.205E+02 -.125E+04 -.427E+02 -.214E+02 0.130E+04 0.773E+01 0.868E+00 -.536E+02 0.459E-03 0.794E-02 -.302E-02 0.350E+02 -.205E+02 -.125E+04 -.427E+02 0.214E+02 0.130E+04 0.773E+01 -.868E+00 -.536E+02 0.459E-03 -.794E-02 -.302E-02 -.126E+03 0.103E-11 -.583E+03 0.949E+02 -.934E-11 0.565E+03 0.315E+02 0.000E+00 0.179E+02 -.733E-02 -.217E-11 0.150E-01 0.138E+03 -.609E-12 -.260E+03 -.103E+03 -.112E-11 0.268E+03 -.356E+02 0.000E+00 -.827E+01 -.208E-02 -.667E-13 -.649E-02 -.148E+03 0.496E-12 -.569E+03 0.118E+03 -.772E-12 0.558E+03 0.303E+02 0.000E+00 0.112E+02 0.470E-02 0.246E-13 0.443E-02 -.126E+01 -.646E+02 0.901E+03 -.690E+01 0.970E+02 -.907E+03 0.817E+01 -.324E+02 0.575E+01 0.277E-02 -.178E-02 0.309E-02 -.126E+01 0.646E+02 0.901E+03 -.690E+01 -.970E+02 -.907E+03 0.817E+01 0.324E+02 0.575E+01 0.277E-02 0.178E-02 0.309E-02 0.122E+03 -.130E+03 -.567E+03 -.121E+03 0.129E+03 0.528E+03 -.112E+01 0.109E+01 0.383E+02 0.818E-03 0.641E-04 -.364E-02 0.122E+03 0.130E+03 -.567E+03 -.121E+03 -.129E+03 0.528E+03 -.112E+01 -.109E+01 0.383E+02 0.818E-03 -.641E-04 -.364E-02 0.100E+03 0.165E+03 -.547E+03 -.108E+03 -.166E+03 0.512E+03 0.810E+01 0.108E+01 0.352E+02 0.384E-02 -.914E-03 -.652E-02 0.100E+03 -.165E+03 -.547E+03 -.108E+03 0.166E+03 0.512E+03 0.810E+01 -.108E+01 0.352E+02 0.384E-02 0.914E-03 -.652E-02 0.154E+02 0.620E+01 0.861E+03 0.540E+01 0.359E+01 -.837E+03 -.208E+02 -.977E+01 -.240E+02 0.199E-02 -.357E-02 -.887E-02 0.154E+02 -.620E+01 0.861E+03 0.540E+01 -.359E+01 -.837E+03 -.208E+02 0.977E+01 -.240E+02 0.199E-02 0.357E-02 -.887E-02 0.613E+02 -.178E-11 0.273E+03 -.384E+02 -.551E-12 -.241E+03 -.229E+02 0.000E+00 -.320E+02 0.740E-02 -.173E-11 -.409E-02 -.136E+03 0.188E-11 -.950E+03 0.141E+03 -.656E-12 0.911E+03 -.555E+01 0.000E+00 0.394E+02 0.367E-01 0.199E-12 0.110E-01 0.422E+02 0.310E-12 0.869E+02 -.442E+02 0.408E-13 -.951E+02 0.194E+01 0.000E+00 0.827E+01 0.678E-03 0.155E-12 0.146E-05 0.890E+02 -.674E-12 -.938E+02 -.961E+02 0.275E-13 0.985E+02 0.703E+01 0.000E+00 -.473E+01 0.338E-03 0.217E-12 -.164E-03 0.540E+02 0.926E+01 0.149E+03 -.599E+02 -.940E+01 -.153E+03 0.584E+01 0.120E+00 0.371E+01 -.247E-03 0.100E-03 -.244E-04 0.540E+02 -.926E+01 0.149E+03 -.599E+02 0.940E+01 -.153E+03 0.584E+01 -.120E+00 0.371E+01 -.247E-03 -.100E-03 -.244E-04 -.100E+01 0.527E+02 0.311E+02 0.811E+00 -.579E+02 -.259E+02 0.164E+00 0.521E+01 -.520E+01 -.514E-03 0.252E-03 -.219E-04 -.100E+01 -.527E+02 0.311E+02 0.811E+00 0.579E+02 -.259E+02 0.164E+00 -.521E+01 -.520E+01 -.514E-03 -.252E-03 -.219E-04 -.416E+02 -.661E+01 0.732E+02 0.443E+02 0.494E+01 -.808E+02 -.269E+01 0.171E+01 0.758E+01 0.103E-03 0.215E-03 -.265E-03 -.416E+02 0.661E+01 0.732E+02 0.443E+02 -.494E+01 -.808E+02 -.269E+01 -.171E+01 0.758E+01 0.103E-03 -.215E-03 -.265E-03 0.203E+02 -.447E+02 -.192E+02 -.273E+02 0.481E+02 0.187E+02 0.706E+01 -.340E+01 0.484E+00 0.499E-04 -.530E-04 -.467E-03 0.203E+02 0.447E+02 -.192E+02 -.273E+02 -.481E+02 0.187E+02 0.706E+01 0.340E+01 0.484E+00 0.499E-04 0.530E-04 -.467E-03 -.622E+02 0.262E+02 -.695E+02 0.699E+02 -.251E+02 0.715E+02 -.770E+01 -.113E+01 -.202E+01 0.105E-03 0.400E-04 -.331E-03 -.622E+02 -.262E+02 -.695E+02 0.699E+02 0.251E+02 0.715E+02 -.770E+01 0.113E+01 -.202E+01 0.105E-03 -.400E-04 -.331E-03 -.594E+01 0.506E+02 0.535E+02 0.546E+01 -.544E+02 -.609E+02 0.506E+00 0.371E+01 0.737E+01 -.981E-03 0.273E-03 0.154E-05 -.594E+01 -.506E+02 0.535E+02 0.546E+01 0.544E+02 -.609E+02 0.506E+00 -.371E+01 0.737E+01 -.981E-03 -.273E-03 0.154E-05 0.842E+01 0.886E+02 0.974E+02 -.847E+01 -.965E+02 -.987E+02 0.664E-01 0.787E+01 0.132E+01 0.220E-03 0.845E-04 -.102E-03 0.842E+01 -.886E+02 0.974E+02 -.847E+01 0.965E+02 -.987E+02 0.664E-01 -.787E+01 0.132E+01 0.220E-03 -.845E-04 -.102E-03 -.153E+02 0.255E+01 0.138E+02 0.188E+02 -.133E+01 -.771E+01 -.349E+01 -.124E+01 -.600E+01 0.184E-03 -.145E-03 -.137E-03 -.153E+02 -.255E+01 0.138E+02 0.188E+02 0.133E+01 -.771E+01 -.349E+01 0.124E+01 -.600E+01 0.184E-03 0.145E-03 -.137E-03 -.364E+02 0.225E-12 -.217E+03 0.373E+02 -.187E-11 0.226E+03 -.916E+00 0.000E+00 -.848E+01 -.774E-03 -.236E-12 0.426E-03 -.929E+02 -.199E-12 -.525E+02 0.101E+03 -.721E-12 0.489E+02 -.771E+01 0.000E+00 0.366E+01 0.132E-03 -.331E-13 0.695E-03 0.441E+02 -.287E-12 0.525E+02 -.469E+02 -.154E-12 -.601E+02 0.279E+01 0.000E+00 0.760E+01 0.310E-03 -.116E-12 -.697E-03 -.392E+02 -.297E-13 -.180E+03 0.400E+02 -.131E-12 0.187E+03 -.778E+00 0.000E+00 -.697E+01 0.120E-02 -.258E-14 -.546E-03 0.931E+02 0.602E-13 -.116E+03 -.998E+02 -.246E-12 0.121E+03 0.663E+01 0.000E+00 -.526E+01 -.228E-03 0.148E-12 -.745E-03 -.106E+03 0.234E-12 -.561E+02 0.114E+03 -.145E-12 0.526E+02 -.775E+01 0.000E+00 0.351E+01 0.443E-03 0.454E-13 -.115E-03 -.506E+02 0.220E+02 0.968E+02 0.557E+02 -.244E+02 -.930E+02 -.508E+01 0.235E+01 -.381E+01 -.702E-04 -.124E-03 -.968E-04 -.506E+02 -.220E+02 0.968E+02 0.557E+02 0.244E+02 -.930E+02 -.508E+01 -.235E+01 -.381E+01 -.702E-04 0.124E-03 -.968E-04 0.201E+02 0.491E+02 0.193E+03 -.222E+02 -.552E+02 -.197E+03 0.210E+01 0.611E+01 0.398E+01 0.111E-04 -.480E-03 0.641E-04 0.201E+02 -.491E+02 0.193E+03 -.222E+02 0.552E+02 -.197E+03 0.210E+01 -.611E+01 0.398E+01 0.111E-04 0.480E-03 0.641E-04 0.626E+02 -.194E+02 -.164E+03 -.693E+02 0.175E+02 0.168E+03 0.669E+01 0.190E+01 -.427E+01 -.324E-03 -.287E-03 -.193E-03 0.626E+02 0.194E+02 -.164E+03 -.693E+02 -.175E+02 0.168E+03 0.669E+01 -.190E+01 -.427E+01 -.324E-03 0.287E-03 -.193E-03 -.917E+01 -.469E+02 -.163E+03 0.148E+02 0.503E+02 0.167E+03 -.569E+01 -.345E+01 -.395E+01 -.359E-03 -.151E-03 -.584E-03 -.917E+01 0.469E+02 -.163E+03 0.148E+02 -.503E+02 0.167E+03 -.569E+01 0.345E+01 -.395E+01 -.359E-03 0.151E-03 -.584E-03 0.430E+02 0.150E+02 -.192E+03 -.475E+02 -.124E+02 0.198E+03 0.440E+01 -.267E+01 -.637E+01 0.358E-03 0.610E-04 -.265E-03 0.430E+02 -.150E+02 -.192E+03 -.475E+02 0.124E+02 0.198E+03 0.440E+01 0.267E+01 -.637E+01 0.358E-03 -.610E-04 -.265E-03 -.116E+02 0.500E+02 -.132E+03 0.172E+02 -.532E+02 0.134E+03 -.558E+01 0.318E+01 -.206E+01 0.154E-03 0.136E-03 -.309E-03 -.116E+02 -.500E+02 -.132E+03 0.172E+02 0.532E+02 0.134E+03 -.558E+01 -.318E+01 -.206E+01 0.154E-03 -.136E-03 -.309E-03 0.177E+02 0.696E+02 0.167E+03 -.190E+02 -.772E+02 -.169E+03 0.127E+01 0.757E+01 0.168E+01 0.240E-03 -.309E-03 -.424E-03 0.177E+02 -.696E+02 0.167E+03 -.190E+02 0.772E+02 -.169E+03 0.127E+01 -.757E+01 0.168E+01 0.240E-03 0.309E-03 -.424E-03 0.456E+02 -.368E+02 0.198E+03 -.500E+02 0.416E+02 -.202E+03 0.439E+01 -.489E+01 0.437E+01 0.230E-03 -.349E-03 -.522E-03 0.456E+02 0.368E+02 0.198E+03 -.500E+02 -.416E+02 -.202E+03 0.439E+01 0.489E+01 0.437E+01 0.230E-03 0.349E-03 -.522E-03 -.170E+02 -.329E-12 0.146E+03 0.198E+02 -.846E-13 -.153E+03 -.277E+01 0.000E+00 0.677E+01 0.544E-03 -.120E-12 0.199E-03 0.660E+02 0.372E-12 -.204E+03 -.737E+02 -.880E-13 0.208E+03 0.765E+01 0.000E+00 -.367E+01 0.168E-02 0.261E-13 0.164E-02 0.848E+02 -.520E-12 0.518E+02 -.931E+02 -.875E-13 -.524E+02 0.823E+01 0.000E+00 0.561E+00 0.177E-03 -.185E-12 -.513E-03 -.793E+02 -.462E-12 -.212E+03 0.854E+02 -.999E-13 0.218E+03 -.618E+01 0.000E+00 -.587E+01 0.159E-02 0.145E-12 -.924E-03 ----------------------------------------------------------------------------------------------- 0.667E+02 0.601E-10 0.128E+03 -.782E-12 -.289E-12 0.966E-12 -.667E+02 0.000E+00 -.128E+03 0.109E-01 -.110E-10 -.145E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.95612 8.02780 1.52508 0.006309 0.000000 -0.000567 4.46417 8.02780 4.07019 0.001003 0.000000 -0.001437 5.58310 13.20677 4.57554 0.002766 -0.001681 0.005696 5.58310 2.84883 4.57554 0.002766 0.001681 0.005696 0.01829 0.00000 4.20023 -0.001475 0.000000 0.000614 3.40473 0.00000 1.34818 0.001981 0.000000 -0.000096 2.87337 4.95016 2.17947 -0.000288 0.001314 -0.000219 2.87337 11.10544 2.17947 -0.000288 -0.001314 -0.000219 8.87473 12.17373 3.26031 0.001552 -0.000403 0.000052 8.87473 3.88187 3.26031 0.001552 0.000403 0.000052 1.40265 12.19894 7.98380 0.004543 0.000462 0.000272 1.40265 3.85666 7.98380 0.004543 -0.000462 0.000272 8.39290 0.00000 8.22770 -0.000707 0.000000 -0.003419 3.45738 8.02780 7.96399 0.001076 0.000000 -0.004665 6.17617 11.78495 8.21085 0.003082 0.001459 -0.002967 6.17617 4.27065 8.21085 0.003082 -0.001459 -0.002967 8.53673 13.35003 6.15861 -0.018073 -0.003035 0.001239 8.53673 2.70557 6.15861 -0.018073 0.003035 0.001239 3.79024 10.75136 5.93741 0.004124 0.000411 0.007662 3.79024 5.30424 5.93741 0.004124 -0.000411 0.007662 8.52293 13.28606 9.90497 -0.002608 0.002685 -0.008964 8.52293 2.76954 9.90497 -0.002608 -0.002685 -0.008964 3.57371 10.75703 9.81411 -0.000381 0.018529 -0.031821 3.57371 5.29857 9.81411 -0.000381 -0.018529 -0.031821 1.38228 8.02780 2.77442 -0.000917 0.000000 -0.001746 7.56511 8.02780 4.89728 0.001781 0.000000 -0.004378 2.75868 14.11716 3.69294 -0.001089 0.001360 -0.000180 2.75868 1.93844 3.69294 -0.001089 -0.001360 -0.000180 6.44476 0.00000 2.01336 -0.006109 0.000000 0.006587 0.40107 0.00000 1.01669 0.001120 0.000000 0.005892 5.69083 5.71511 1.17227 -0.001404 -0.001102 -0.000372 5.69083 10.34049 1.17227 -0.001404 0.001102 -0.000372 4.77337 11.63559 6.59949 0.001925 0.005939 0.000619 4.77337 4.42001 6.59949 0.001925 -0.005939 0.000619 9.50658 12.28344 6.44705 0.009047 -0.008952 0.003812 9.50658 3.77216 6.44705 0.009047 0.008952 0.003812 7.19832 13.04311 6.66548 0.006570 0.002701 -0.003097 7.19832 3.01249 6.66548 0.006570 -0.002701 -0.003097 9.03172 14.68075 6.60985 -0.000714 0.008138 0.001862 9.03172 1.37485 6.60985 -0.000714 -0.008138 0.001862 3.93940 9.35045 6.38682 -0.003534 -0.002420 0.000322 3.93940 6.70515 6.38682 -0.003534 0.002420 0.000322 2.39171 11.24699 6.19318 -0.001492 0.004058 0.000113 2.39171 4.80861 6.19318 -0.001492 -0.004058 0.000113 8.42262 13.47418 4.63117 0.002990 0.003292 -0.000415 8.42262 2.58142 4.63117 0.002990 -0.003292 -0.000415 4.03942 10.78608 4.45878 -0.000481 0.001574 -0.012143 4.03942 5.26952 4.45878 -0.000481 -0.001574 -0.012143 1.46776 8.02780 7.13361 -0.002586 0.000000 -0.001604 7.81910 10.47780 3.17762 0.023245 0.010721 0.000209 7.81910 5.57780 3.17762 0.023245 -0.010721 0.000209 2.09219 14.03580 7.11145 -0.001826 0.002133 -0.000428 2.09219 2.01980 7.11145 -0.001826 -0.002133 -0.000428 7.34396 10.12306 7.51645 0.009207 0.001141 -0.000557 7.34396 5.93254 7.51645 0.009207 -0.001141 -0.000557 0.80860 10.99761 4.01154 -0.012396 0.004391 -0.018435 0.80860 5.05799 4.01154 -0.012396 -0.004391 -0.018435 2.98598 11.99302 9.16026 0.008614 -0.013938 0.011419 2.98598 4.06258 9.16026 0.008614 0.013938 0.011419 7.75022 12.06959 9.44015 0.002147 -0.001099 0.003961 7.75022 3.98601 9.44015 0.002147 0.001099 0.003961 0.24605 13.24560 9.21348 0.000963 0.000704 0.004744 0.24605 2.81000 9.21348 0.000963 -0.000704 0.004744 7.77333 14.50737 9.37508 0.001403 -0.000577 0.002821 7.77333 1.54823 9.37508 0.001403 0.000577 0.002821 2.85790 9.56787 9.14195 -0.000814 -0.003740 0.002688 2.85790 6.48773 9.14195 -0.000814 0.003740 0.002688 5.01086 10.70147 9.42605 -0.003149 -0.002604 0.000741 5.01086 5.35413 9.42605 -0.003149 0.002604 0.000741 8.64089 13.33561 11.33933 -0.000033 -0.000049 0.002335 8.64089 2.71999 11.33933 -0.000033 0.000049 0.002335 3.36566 10.73338 11.23474 -0.005020 -0.002266 0.020422 3.36566 5.32222 11.23474 -0.005020 0.002266 0.020422 5.36161 8.02780 8.66133 0.002484 0.000000 -0.008515 6.51070 0.00000 7.33212 0.000479 0.000000 0.000623 0.74235 0.00000 8.82393 -0.013724 0.000000 -0.030145 0.58108 2.95746 2.00342 -0.002865 0.000995 -0.002451 0.58108 13.09814 2.00342 -0.002865 -0.000995 -0.002451 5.28373 13.61252 8.70912 -0.003025 0.001666 0.013010 5.28373 2.44308 8.70912 -0.003025 -0.001666 0.013010 0.43349 10.39764 8.63996 -0.000738 -0.000389 0.003311 0.43349 5.65796 8.63996 -0.000738 0.000389 0.003311 7.27614 3.11951 2.07861 0.003829 0.002632 0.007984 7.27614 12.93609 2.07861 0.003829 -0.002632 0.007984 5.32427 0.00000 4.82830 -0.001725 0.000000 -0.001155 0.87262 0.00000 11.40507 -0.021548 0.000000 -0.007899 1.22303 8.02780 6.19605 -0.001790 0.000000 0.003964 0.64643 8.02780 7.65332 -0.000634 0.000000 -0.000295 6.96479 10.44323 2.64084 -0.016038 -0.004715 -0.012319 6.96479 5.61237 2.64084 -0.016038 0.004715 -0.012319 7.78055 9.76247 3.87362 -0.001369 -0.010727 0.007844 7.78055 6.29313 3.87362 -0.001369 0.010727 0.007844 2.38734 13.84128 6.19978 0.001055 -0.000285 0.001231 2.38734 2.21432 6.19978 0.001055 0.000285 0.001231 1.20265 14.45896 7.01481 0.002072 -0.002212 0.001573 1.20265 1.59664 7.01481 0.002072 0.002212 0.001573 8.29667 10.25080 7.73732 -0.005592 -0.004809 0.001775 8.29667 5.80480 7.73732 -0.005592 0.004809 0.001775 7.30683 9.69117 6.64280 0.000166 0.001043 -0.001512 7.30683 6.36443 6.64280 0.000166 -0.001043 -0.001512 0.80647 10.02467 3.85804 0.001547 -0.005034 0.001765 0.80647 6.03093 3.85804 0.001547 0.005034 0.001765 1.32008 11.15420 4.87173 0.009994 0.003245 0.015204 1.32008 4.90140 4.87173 0.009994 -0.003245 0.015204 5.48714 8.02780 9.62452 0.006201 0.000000 -0.008816 6.24358 8.02780 8.25987 -0.005481 0.000000 0.001024 6.15721 0.00000 6.41759 -0.000602 0.000000 0.002802 0.87040 0.00000 9.82483 0.000382 0.000000 0.015763 5.73800 0.00000 7.92099 0.001361 0.000000 0.001761 1.62625 0.00000 8.42918 0.007317 0.000000 0.001255 1.33981 2.59895 2.57254 0.000505 -0.002566 0.000404 1.33981 13.45665 2.57254 0.000505 0.002566 0.000404 0.30839 2.14599 1.49154 0.000282 0.001645 0.000348 0.30839 13.90961 1.49154 0.000282 -0.001645 0.000348 4.49570 13.39403 9.25292 0.008412 0.000408 -0.010413 4.49570 2.66157 9.25292 0.008412 -0.000408 -0.010413 5.99632 14.05074 9.24429 -0.007564 -0.002397 -0.004077 5.99632 2.00486 9.24429 -0.007564 0.002397 -0.004077 9.52619 10.71052 9.41904 0.003361 -0.000039 0.001081 9.52619 5.34508 9.41904 0.003361 0.000039 0.001081 1.27459 9.92842 8.97035 0.001911 0.002548 -0.000689 1.27459 6.12718 8.97035 0.001911 -0.002548 -0.000689 7.10058 2.17254 1.85141 -0.000929 -0.005837 -0.001464 7.10058 13.88306 1.85141 -0.000929 0.005837 -0.001464 6.71809 3.71393 1.52087 -0.005454 0.003552 -0.002899 6.71809 12.34167 1.52087 -0.005454 -0.003552 -0.002899 5.67807 0.00000 3.89343 -0.003460 0.000000 0.000028 0.00864 0.00000 11.85031 -0.002563 0.000000 -0.004676 4.35062 0.00000 4.74026 -0.002784 0.000000 0.000656 1.55844 0.00000 12.08796 -0.002264 0.000000 0.016246 ----------------------------------------------------------------------------------- total drift: -0.024936 0.000000 -0.007884 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4852634986 eV energy without entropy= -680.4852634986 energy(sigma->0) = -680.48526350 d Force = 0.2039384E-03[ 0.162E-03, 0.246E-03] d Energy = 0.2108555E-03-0.692E-05 d Force =-0.6788750E+00[-0.679E+00,-0.679E+00] d Ewald =-0.6788752E+00 0.179E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000211 1 .order -0.000204 -0.000246 -0.000162 (g-gl).g = 0.138E-02 g.g = 0.137E-02 gl.gl = 0.118E-02 g(Force) = 0.137E-02 g(Stress)= 0.000E+00 ortho =-0.603E-04 gamma = 1.16574 trial = 0.18944 opt step = 0.55821 (harmonic = 0.55821) maximal distance =0.00225898 next E = -680.485415 (d E = -0.00036) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2602271E-03 (-0.1459791E-01) number of electron 559.9999990 magnetization augmentation part 34.9634609 magnetization free energy = -0.670953179849E+03 energy without entropy= -0.670953179849E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2435628E-03 (-0.2938248E-03) number of electron 559.9999990 magnetization augmentation part 34.9634251 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9644 0.9644 free energy = -0.670953423412E+03 energy without entropy= -0.670953423412E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1539750E-04 (-0.8538502E-05) number of electron 559.9999990 magnetization augmentation part 34.9635472 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4004 1.0454 1.7553 free energy = -0.670953408014E+03 energy without entropy= -0.670953408014E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1076951E-05 (-0.5530083E-05) number of electron 559.9999990 magnetization augmentation part 34.9635472 magnetization free energy = -0.670953406937E+03 energy without entropy= -0.670953406937E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0992 2 -39.8033 3 -39.5830 4 -39.5830 5 -39.9261 6 -40.5859 7 -40.4884 8 -40.4884 9 -44.2052 10 -44.2052 11 -42.4144 12 -42.4144 13 -42.3408 14 -42.3733 15 -42.3165 16 -42.3165 17 -99.0780 18 -99.0780 19 -98.7269 20 -98.7269 21 -97.1042 22 -97.1042 23 -97.2353 24 -97.2353 25 -98.1467 26 -98.3569 27 -98.1877 28 -98.1877 29 -98.1045 30 -97.5070 31 -98.1256 32 -98.1256 33 -78.2749 34 -78.2749 35 -78.5292 36 -78.5292 37 -78.5168 38 -78.5168 39 -78.6917 40 -78.6917 41 -78.2744 42 -78.2744 43 -78.4060 44 -78.4060 45 -78.9783 46 -78.9783 47 -78.2512 48 -78.2512 49 -79.3949 50 -80.2959 51 -80.2959 52 -78.9252 53 -78.9252 54 -78.9941 55 -78.9941 56 -79.9855 57 -79.9855 58 -77.0463 59 -77.0463 60 -76.8773 61 -76.8773 62 -76.8368 63 -76.8368 64 -76.9861 65 -76.9861 66 -77.2244 67 -77.2244 68 -76.9496 69 -76.9496 70 -76.1848 71 -76.1848 72 -76.3025 73 -76.3025 74 -78.5344 75 -78.6475 76 -77.9726 77 -80.2124 78 -80.2124 79 -78.1311 80 -78.1311 81 -78.5538 82 -78.5538 83 -80.3663 84 -80.3663 85 -79.5852 86 -77.9094 87 -43.4477 88 -43.2291 89 -43.3106 90 -43.3106 91 -43.5246 92 -43.5246 93 -42.7843 94 -42.7843 95 -42.4312 96 -42.4312 97 -42.3678 98 -42.3678 99 -42.8845 100 -42.8845 101 -43.6386 102 -43.6386 103 -42.6463 104 -42.6463 105 -42.3530 106 -42.4874 107 -42.3594 108 -40.8353 109 -42.5880 110 -42.2732 111 -43.2251 112 -43.2251 113 -43.4023 114 -43.4023 115 -41.6974 116 -41.6974 117 -41.4534 118 -41.4534 119 -42.1836 120 -42.1836 121 -41.3576 122 -41.3576 123 -43.6896 124 -43.6896 125 -43.7808 126 -43.7808 127 -42.9167 128 -41.6900 129 -43.4569 130 -41.9835 E-fermi : -2.6598 XC(G=0): -3.8737 alpha+bet : -3.0568 Fermi energy: -2.6597729627 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7995 2.00000 2 -33.3009 2.00000 3 -33.2107 2.00000 4 -33.2106 2.00000 5 -32.6416 2.00000 6 -32.5300 2.00000 7 -32.3256 2.00000 8 -32.3251 2.00000 9 -27.5115 2.00000 10 -27.5044 2.00000 11 -27.0997 2.00000 12 -27.0914 2.00000 13 -25.5920 2.00000 14 -25.5856 2.00000 15 -25.4509 2.00000 16 -25.4452 2.00000 17 -24.9972 2.00000 18 -24.9953 2.00000 19 -24.7890 2.00000 20 -24.7859 2.00000 21 -24.7571 2.00000 22 -24.7552 2.00000 23 -24.5049 2.00000 24 -24.5032 2.00000 25 -24.2590 2.00000 26 -24.1122 2.00000 27 -23.7472 2.00000 28 -23.7171 2.00000 29 -23.6729 2.00000 30 -23.6573 2.00000 31 -23.4036 2.00000 32 -23.3505 2.00000 33 -23.3372 2.00000 34 -23.3104 2.00000 35 -23.3076 2.00000 36 -23.2592 2.00000 37 -23.2035 2.00000 38 -23.1878 2.00000 39 -23.1115 2.00000 40 -23.1041 2.00000 41 -23.0227 2.00000 42 -22.9636 2.00000 43 -22.8978 2.00000 44 -22.8795 2.00000 45 -22.8304 2.00000 46 -22.7610 2.00000 47 -22.7558 2.00000 48 -22.7383 2.00000 49 -22.7318 2.00000 50 -22.3775 2.00000 51 -21.5202 2.00000 52 -21.5093 2.00000 53 -21.4280 2.00000 54 -21.4243 2.00000 55 -21.3880 2.00000 56 -21.3660 2.00000 57 -21.3308 2.00000 58 -21.3172 2.00000 59 -21.2666 2.00000 60 -21.2541 2.00000 61 -21.2365 2.00000 62 -21.2224 2.00000 63 -17.9845 2.00000 64 -17.8891 2.00000 65 -17.8209 2.00000 66 -17.7765 2.00000 67 -17.7624 2.00000 68 -17.6740 2.00000 69 -17.6406 2.00000 70 -17.3179 2.00000 71 -17.2389 2.00000 72 -17.1749 2.00000 73 -17.1456 2.00000 74 -16.8274 2.00000 75 -16.7807 2.00000 76 -16.7541 2.00000 77 -16.7283 2.00000 78 -16.7127 2.00000 79 -16.7044 2.00000 80 -16.6405 2.00000 81 -16.6390 2.00000 82 -16.5411 2.00000 83 -16.1678 2.00000 84 -16.1571 2.00000 85 -16.0698 2.00000 86 -16.0627 2.00000 87 -16.0307 2.00000 88 -16.0122 2.00000 89 -15.8874 2.00000 90 -15.8701 2.00000 91 -15.8486 2.00000 92 -15.8396 2.00000 93 -15.8295 2.00000 94 -15.8246 2.00000 95 -13.4768 2.00000 96 -13.3205 2.00000 97 -13.1973 2.00000 98 -13.1167 2.00000 99 -12.9946 2.00000 100 -12.8170 2.00000 101 -12.6467 2.00000 102 -12.5528 2.00000 103 -12.4099 2.00000 104 -12.3606 2.00000 105 -12.2366 2.00000 106 -12.2217 2.00000 107 -12.1925 2.00000 108 -12.0479 2.00000 109 -11.8383 2.00000 110 -11.8358 2.00000 111 -11.7425 2.00000 112 -11.6751 2.00000 113 -11.6662 2.00000 114 -11.5987 2.00000 115 -11.5397 2.00000 116 -11.3389 2.00000 117 -11.3155 2.00000 118 -11.1622 2.00000 119 -11.0934 2.00000 120 -11.0237 2.00000 121 -10.9657 2.00000 122 -10.9559 2.00000 123 -10.8926 2.00000 124 -10.8481 2.00000 125 -10.7602 2.00000 126 -10.7519 2.00000 127 -10.7018 2.00000 128 -10.6590 2.00000 129 -10.5864 2.00000 130 -10.5817 2.00000 131 -10.4947 2.00000 132 -10.4059 2.00000 133 -10.3837 2.00000 134 -10.2014 2.00000 135 -10.1575 2.00000 136 -10.0964 2.00000 137 -10.0806 2.00000 138 -10.0434 2.00000 139 -9.9525 2.00000 140 -9.9197 2.00000 141 -9.6939 2.00000 142 -9.6569 2.00000 143 -9.5528 2.00000 144 -9.4195 2.00000 145 -9.3745 2.00000 146 -9.3736 2.00000 147 -9.3466 2.00000 148 -9.2780 2.00000 149 -9.2542 2.00000 150 -8.9934 2.00000 151 -8.9720 2.00000 152 -8.9127 2.00000 153 -8.8973 2.00000 154 -8.7033 2.00000 155 -8.4006 2.00000 156 -8.3587 2.00000 157 -8.3489 2.00000 158 -8.3219 2.00000 159 -8.2191 2.00000 160 -8.1695 2.00000 161 -8.0567 2.00000 162 -8.0085 2.00000 163 -7.9663 2.00000 164 -7.9046 2.00000 165 -7.8976 2.00000 166 -7.8389 2.00000 167 -7.8041 2.00000 168 -7.7707 2.00000 169 -7.7421 2.00000 170 -7.6707 2.00000 171 -7.6675 2.00000 172 -7.5826 2.00000 173 -7.5078 2.00000 174 -7.4533 2.00000 175 -7.4450 2.00000 176 -7.3315 2.00000 177 -7.3235 2.00000 178 -7.2851 2.00000 179 -7.2800 2.00000 180 -7.2419 2.00000 181 -7.2266 2.00000 182 -7.1962 2.00000 183 -7.1765 2.00000 184 -7.1050 2.00000 185 -7.0648 2.00000 186 -7.0624 2.00000 187 -7.0029 2.00000 188 -6.9815 2.00000 189 -6.9304 2.00000 190 -6.9057 2.00000 191 -6.8963 2.00000 192 -6.8342 2.00000 193 -6.7591 2.00000 194 -6.7012 2.00000 195 -6.6981 2.00000 196 -6.6423 2.00000 197 -6.6080 2.00000 198 -6.5320 2.00000 199 -6.4581 2.00000 200 -6.4447 2.00000 201 -6.4050 2.00000 202 -6.3318 2.00000 203 -6.2405 2.00000 204 -6.2181 2.00000 205 -6.1938 2.00000 206 -6.1221 2.00000 207 -6.1141 2.00000 208 -6.0875 2.00000 209 -6.0771 2.00000 210 -6.0627 2.00000 211 -6.0482 2.00000 212 -6.0218 2.00000 213 -6.0078 2.00000 214 -6.0070 2.00000 215 -6.0017 2.00000 216 -5.9726 2.00000 217 -5.9462 2.00000 218 -5.9363 2.00000 219 -5.9000 2.00000 220 -5.8854 2.00000 221 -5.8799 2.00000 222 -5.8748 2.00000 223 -5.8150 2.00000 224 -5.8083 2.00000 225 -5.7813 2.00000 226 -5.7734 2.00000 227 -5.7548 2.00000 228 -5.7299 2.00000 229 -5.6960 2.00000 230 -5.6763 2.00000 231 -5.6545 2.00000 232 -5.6391 2.00000 233 -5.6280 2.00000 234 -5.5417 2.00000 235 -5.5263 2.00000 236 -5.4671 2.00000 237 -5.4198 2.00000 238 -5.3179 2.00000 239 -5.2922 2.00000 240 -5.2603 2.00000 241 -5.2194 2.00000 242 -5.1918 2.00000 243 -5.1608 2.00000 244 -5.1543 2.00000 245 -5.1372 2.00000 246 -5.1052 2.00000 247 -5.0910 2.00000 248 -5.0828 2.00000 249 -5.0651 2.00000 250 -5.0417 2.00000 251 -5.0198 2.00000 252 -5.0152 2.00000 253 -5.0058 2.00000 254 -4.9886 2.00000 255 -4.9624 2.00000 256 -4.9304 2.00000 257 -4.8750 2.00000 258 -4.8270 2.00000 259 -4.8080 2.00000 260 -4.7851 2.00000 261 -4.7847 2.00000 262 -4.7428 2.00000 263 -4.7280 2.00000 264 -4.7033 2.00000 265 -4.6808 2.00000 266 -4.5763 2.00000 267 -4.4557 2.00000 268 -4.3097 2.00000 269 -3.9212 2.00000 270 -3.7487 2.00000 271 -3.6060 2.00000 272 -3.4671 2.00000 273 -3.1634 2.00000 274 -3.1080 2.00000 275 -3.1040 2.00000 276 -3.0772 2.00000 277 -3.0250 2.00000 278 -2.9432 2.00000 279 -2.9218 2.00000 280 -2.9006 2.00000 281 -0.5600 0.00000 282 0.2212 0.00000 283 0.2587 0.00000 284 0.6982 0.00000 285 1.1251 0.00000 286 1.1843 0.00000 287 1.1992 0.00000 288 1.3674 0.00000 289 1.4628 0.00000 290 1.5499 0.00000 291 1.7361 0.00000 292 1.7677 0.00000 293 1.8142 0.00000 294 1.8578 0.00000 295 1.9841 0.00000 296 2.0533 0.00000 297 2.0943 0.00000 298 2.1845 0.00000 299 2.2381 0.00000 300 2.2657 0.00000 301 2.3611 0.00000 302 2.3849 0.00000 303 2.4386 0.00000 304 2.4808 0.00000 305 2.5844 0.00000 306 2.6388 0.00000 307 2.6990 0.00000 308 2.7808 0.00000 309 2.7930 0.00000 310 2.8028 0.00000 311 2.8588 0.00000 312 2.8793 0.00000 313 2.9121 0.00000 314 2.9671 0.00000 315 3.0569 0.00000 316 3.0641 0.00000 317 3.1413 0.00000 318 3.1743 0.00000 319 3.1925 0.00000 320 3.1990 0.00000 321 3.2923 0.00000 322 3.2950 0.00000 323 3.3417 0.00000 324 3.3797 0.00000 325 3.4226 0.00000 326 3.4328 0.00000 327 3.5056 0.00000 328 3.5111 0.00000 329 3.5492 0.00000 330 3.5545 0.00000 331 3.6151 0.00000 332 3.6748 0.00000 333 3.6757 0.00000 334 3.7301 0.00000 335 3.7306 0.00000 336 3.7679 0.00000 337 3.7925 0.00000 338 3.8378 0.00000 339 3.8840 0.00000 340 3.8913 0.00000 341 3.9465 0.00000 342 3.9468 0.00000 343 3.9813 0.00000 344 4.0195 0.00000 345 4.0268 0.00000 346 4.0466 0.00000 347 4.0590 0.00000 348 4.0896 0.00000 349 4.1274 0.00000 350 4.1471 0.00000 351 4.1746 0.00000 352 4.1796 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7995 2.00000 2 -33.3009 2.00000 3 -33.2107 2.00000 4 -33.2106 2.00000 5 -32.6416 2.00000 6 -32.5300 2.00000 7 -32.3256 2.00000 8 -32.3251 2.00000 9 -27.5114 2.00000 10 -27.5043 2.00000 11 -27.0999 2.00000 12 -27.0916 2.00000 13 -25.5914 2.00000 14 -25.5850 2.00000 15 -25.4515 2.00000 16 -25.4458 2.00000 17 -24.9973 2.00000 18 -24.9954 2.00000 19 -24.7890 2.00000 20 -24.7860 2.00000 21 -24.7572 2.00000 22 -24.7553 2.00000 23 -24.5045 2.00000 24 -24.5029 2.00000 25 -24.2590 2.00000 26 -24.1123 2.00000 27 -23.7467 2.00000 28 -23.7166 2.00000 29 -23.6753 2.00000 30 -23.6592 2.00000 31 -23.4031 2.00000 32 -23.3495 2.00000 33 -23.3347 2.00000 34 -23.3111 2.00000 35 -23.3065 2.00000 36 -23.2587 2.00000 37 -23.2036 2.00000 38 -23.1880 2.00000 39 -23.1092 2.00000 40 -23.1029 2.00000 41 -23.0229 2.00000 42 -22.9648 2.00000 43 -22.9002 2.00000 44 -22.8809 2.00000 45 -22.8303 2.00000 46 -22.7604 2.00000 47 -22.7551 2.00000 48 -22.7393 2.00000 49 -22.7328 2.00000 50 -22.3775 2.00000 51 -21.5178 2.00000 52 -21.5071 2.00000 53 -21.4192 2.00000 54 -21.4179 2.00000 55 -21.3880 2.00000 56 -21.3630 2.00000 57 -21.3406 2.00000 58 -21.3270 2.00000 59 -21.2680 2.00000 60 -21.2559 2.00000 61 -21.2365 2.00000 62 -21.2225 2.00000 63 -17.9877 2.00000 64 -17.8891 2.00000 65 -17.8211 2.00000 66 -17.7711 2.00000 67 -17.7628 2.00000 68 -17.6853 2.00000 69 -17.6448 2.00000 70 -17.3176 2.00000 71 -17.2385 2.00000 72 -17.1462 2.00000 73 -17.1422 2.00000 74 -16.8274 2.00000 75 -16.7804 2.00000 76 -16.7540 2.00000 77 -16.7276 2.00000 78 -16.7129 2.00000 79 -16.7061 2.00000 80 -16.6394 2.00000 81 -16.6384 2.00000 82 -16.5613 2.00000 83 -16.1669 2.00000 84 -16.1577 2.00000 85 -16.0712 2.00000 86 -16.0630 2.00000 87 -16.0313 2.00000 88 -16.0121 2.00000 89 -15.8867 2.00000 90 -15.8704 2.00000 91 -15.8485 2.00000 92 -15.8378 2.00000 93 -15.8302 2.00000 94 -15.8246 2.00000 95 -13.4279 2.00000 96 -13.2704 2.00000 97 -13.1883 2.00000 98 -13.1212 2.00000 99 -13.0544 2.00000 100 -12.8991 2.00000 101 -12.6430 2.00000 102 -12.5520 2.00000 103 -12.4065 2.00000 104 -12.3582 2.00000 105 -12.2384 2.00000 106 -12.2215 2.00000 107 -12.1941 2.00000 108 -12.0455 2.00000 109 -11.8766 2.00000 110 -11.8583 2.00000 111 -11.7576 2.00000 112 -11.6629 2.00000 113 -11.6301 2.00000 114 -11.5256 2.00000 115 -11.5242 2.00000 116 -11.3272 2.00000 117 -11.3209 2.00000 118 -11.1915 2.00000 119 -11.1046 2.00000 120 -11.0640 2.00000 121 -10.9345 2.00000 122 -10.9102 2.00000 123 -10.9089 2.00000 124 -10.8495 2.00000 125 -10.7961 2.00000 126 -10.7916 2.00000 127 -10.7412 2.00000 128 -10.6548 2.00000 129 -10.5746 2.00000 130 -10.5657 2.00000 131 -10.4402 2.00000 132 -10.4069 2.00000 133 -10.3709 2.00000 134 -10.1675 2.00000 135 -10.1535 2.00000 136 -10.0915 2.00000 137 -10.0842 2.00000 138 -10.0460 2.00000 139 -9.9648 2.00000 140 -9.9151 2.00000 141 -9.7135 2.00000 142 -9.6802 2.00000 143 -9.5628 2.00000 144 -9.4218 2.00000 145 -9.4092 2.00000 146 -9.3515 2.00000 147 -9.3263 2.00000 148 -9.2775 2.00000 149 -9.1421 2.00000 150 -9.0406 2.00000 151 -8.9857 2.00000 152 -8.9526 2.00000 153 -8.8892 2.00000 154 -8.6794 2.00000 155 -8.4483 2.00000 156 -8.4111 2.00000 157 -8.3707 2.00000 158 -8.3022 2.00000 159 -8.2124 2.00000 160 -8.1662 2.00000 161 -7.9928 2.00000 162 -7.9906 2.00000 163 -7.9643 2.00000 164 -7.9591 2.00000 165 -7.9186 2.00000 166 -7.8406 2.00000 167 -7.7700 2.00000 168 -7.7632 2.00000 169 -7.7321 2.00000 170 -7.6471 2.00000 171 -7.6407 2.00000 172 -7.5701 2.00000 173 -7.4950 2.00000 174 -7.4872 2.00000 175 -7.4730 2.00000 176 -7.4083 2.00000 177 -7.3898 2.00000 178 -7.2824 2.00000 179 -7.2344 2.00000 180 -7.2148 2.00000 181 -7.1718 2.00000 182 -7.1531 2.00000 183 -7.1190 2.00000 184 -7.0818 2.00000 185 -7.0555 2.00000 186 -7.0459 2.00000 187 -7.0245 2.00000 188 -6.9389 2.00000 189 -6.9362 2.00000 190 -6.8850 2.00000 191 -6.8833 2.00000 192 -6.8214 2.00000 193 -6.8185 2.00000 194 -6.7160 2.00000 195 -6.7144 2.00000 196 -6.6873 2.00000 197 -6.6652 2.00000 198 -6.5286 2.00000 199 -6.4431 2.00000 200 -6.4148 2.00000 201 -6.3563 2.00000 202 -6.3032 2.00000 203 -6.2750 2.00000 204 -6.2196 2.00000 205 -6.1868 2.00000 206 -6.1453 2.00000 207 -6.1100 2.00000 208 -6.0761 2.00000 209 -6.0493 2.00000 210 -6.0479 2.00000 211 -6.0269 2.00000 212 -6.0255 2.00000 213 -6.0139 2.00000 214 -6.0012 2.00000 215 -5.9887 2.00000 216 -5.9876 2.00000 217 -5.9713 2.00000 218 -5.9551 2.00000 219 -5.9126 2.00000 220 -5.9121 2.00000 221 -5.8656 2.00000 222 -5.8585 2.00000 223 -5.8515 2.00000 224 -5.8075 2.00000 225 -5.7956 2.00000 226 -5.7778 2.00000 227 -5.7608 2.00000 228 -5.7478 2.00000 229 -5.6995 2.00000 230 -5.6854 2.00000 231 -5.6773 2.00000 232 -5.6281 2.00000 233 -5.6149 2.00000 234 -5.5029 2.00000 235 -5.4938 2.00000 236 -5.4631 2.00000 237 -5.4056 2.00000 238 -5.3423 2.00000 239 -5.2828 2.00000 240 -5.2738 2.00000 241 -5.2024 2.00000 242 -5.1983 2.00000 243 -5.1720 2.00000 244 -5.1573 2.00000 245 -5.1545 2.00000 246 -5.1192 2.00000 247 -5.1187 2.00000 248 -5.1029 2.00000 249 -5.0815 2.00000 250 -5.0512 2.00000 251 -5.0495 2.00000 252 -5.0155 2.00000 253 -5.0138 2.00000 254 -4.9613 2.00000 255 -4.9251 2.00000 256 -4.9182 2.00000 257 -4.8808 2.00000 258 -4.8765 2.00000 259 -4.8221 2.00000 260 -4.7954 2.00000 261 -4.7728 2.00000 262 -4.7475 2.00000 263 -4.7294 2.00000 264 -4.7083 2.00000 265 -4.6876 2.00000 266 -4.5729 2.00000 267 -4.4543 2.00000 268 -4.3123 2.00000 269 -3.8757 2.00000 270 -3.7109 2.00000 271 -3.6440 2.00000 272 -3.5052 2.00000 273 -3.1657 2.00000 274 -3.1067 2.00000 275 -3.1048 2.00000 276 -3.0819 2.00000 277 -3.0085 2.00000 278 -2.9355 2.00000 279 -2.9334 2.00000 280 -2.9100 2.00000 281 -0.0680 0.00000 282 -0.0383 0.00000 283 0.5463 0.00000 284 0.7218 0.00000 285 0.7528 0.00000 286 0.9036 0.00000 287 0.9274 0.00000 288 1.2253 0.00000 289 1.6214 0.00000 290 1.7093 0.00000 291 1.7299 0.00000 292 1.7757 0.00000 293 1.8698 0.00000 294 1.8983 0.00000 295 1.9844 0.00000 296 2.0842 0.00000 297 2.1257 0.00000 298 2.1484 0.00000 299 2.2328 0.00000 300 2.3519 0.00000 301 2.3752 0.00000 302 2.4284 0.00000 303 2.5163 0.00000 304 2.5647 0.00000 305 2.5887 0.00000 306 2.6370 0.00000 307 2.6921 0.00000 308 2.6995 0.00000 309 2.7776 0.00000 310 2.8010 0.00000 311 2.8365 0.00000 312 2.8957 0.00000 313 2.9236 0.00000 314 3.0027 0.00000 315 3.0343 0.00000 316 3.0945 0.00000 317 3.1727 0.00000 318 3.1766 0.00000 319 3.2199 0.00000 320 3.2372 0.00000 321 3.2377 0.00000 322 3.2570 0.00000 323 3.2841 0.00000 324 3.3619 0.00000 325 3.3990 0.00000 326 3.4317 0.00000 327 3.4644 0.00000 328 3.4850 0.00000 329 3.5353 0.00000 330 3.5909 0.00000 331 3.6053 0.00000 332 3.6511 0.00000 333 3.6690 0.00000 334 3.7345 0.00000 335 3.7561 0.00000 336 3.7610 0.00000 337 3.7798 0.00000 338 3.8088 0.00000 339 3.8090 0.00000 340 3.8211 0.00000 341 3.8748 0.00000 342 3.9051 0.00000 343 3.9104 0.00000 344 3.9382 0.00000 345 3.9751 0.00000 346 4.0493 0.00000 347 4.0611 0.00000 348 4.0888 0.00000 349 4.1154 0.00000 350 4.1195 0.00000 351 4.1676 0.00000 352 4.1714 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.522 -1.095 -0.000 0.001 -0.001 -0.000 0.001 -0.001 -1.095 -1.335 -0.000 0.003 -0.002 -0.000 0.003 -0.001 -0.000 -0.000 -18.262 -0.000 0.000 -17.962 -0.000 0.000 0.001 0.003 -0.000 -18.267 0.007 -0.000 -17.968 0.007 -0.001 -0.002 0.000 0.007 -18.259 0.000 0.007 -17.960 -0.000 -0.000 -17.962 -0.000 0.000 -17.661 -0.000 0.000 0.001 0.003 -0.000 -17.968 0.007 -0.000 -17.666 0.007 -0.001 -0.001 0.000 0.007 -17.960 0.000 0.007 -17.658 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.000 -0.000 0.002 -0.000 0.000 0.002 -0.000 0.000 -0.003 -0.001 0.000 0.003 0.001 0.000 0.003 0.001 0.006 0.001 0.000 -0.001 0.002 0.000 -0.001 0.002 0.001 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.021 0.000 -0.048 0.021 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.195 0.000 -0.224 0.089 0.000 0.190 -0.075 0.000 0.000 -0.009 0.008 0.000 0.000 0.000 3.156 0.000 0.000 -1.142 0.000 0.000 0.056 -0.041 0.000 0.000 0.000 0.047 -0.224 0.000 2.588 0.368 0.000 -0.644 -0.296 0.000 0.000 -0.037 0.005 0.008 -0.021 0.089 0.000 0.368 3.161 0.000 -0.296 -1.129 0.000 0.000 -0.016 -0.026 -0.025 0.000 0.000 -1.142 0.000 0.000 1.140 0.000 0.000 -0.049 0.033 0.000 0.000 0.000 -0.048 0.190 0.000 -0.644 -0.296 0.000 0.708 0.225 0.000 0.000 0.028 -0.003 -0.007 0.021 -0.075 0.000 -0.296 -1.129 0.000 0.225 1.107 0.000 0.000 0.013 0.020 0.024 0.000 0.000 0.056 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.041 0.000 0.000 0.033 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.009 0.000 -0.037 -0.016 0.000 0.028 0.013 0.000 0.000 0.005 -0.001 -0.001 -0.004 0.008 0.000 0.005 -0.026 0.000 -0.003 0.020 0.000 0.000 -0.001 0.002 0.001 -0.001 0.000 0.000 0.008 -0.025 0.000 -0.007 0.024 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130460 Edisp (eV): -9.53200 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127399.87511126740.28700************ -0.00000 0.00000 713.28522 Hartree136411.48025136431.10668************ 0.00000 -0.00000 442.20714 E(xc) -2505.62938 -2509.45135 -2506.61209 -0.00000 0.00000 2.14885 Local ************************254708.84564 0.00000 0.00000 -1105.38001 n-local -683.15794 -691.90872 -680.62045 0.00000 0.00000 -2.82473 augment 154.53500 170.05346 155.93148 -0.00000 0.00000 -2.65428 Kinetic 10156.72542 10374.55017 10177.88160 0.00000 0.00000 -47.20645 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.72614 -11.19260 -8.36238 -0.00000 0.00000 0.40500 ------------------------------------------------------------------------------------- Total -5.61300 -5.58155 -3.46059 0.00000 0.00000 -0.01926 in kB -2.33338 -2.32030 -1.43860 0.00000 0.00000 -0.00801 external pressure = -2.03 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.602E+02 0.632E-11 0.134E+04 0.597E+02 0.222E-13 -.134E+04 0.584E+00 0.000E+00 -.137E+01 -.151E-02 0.739E-12 -.453E-02 -.521E+02 0.439E-12 0.874E+03 0.516E+02 0.480E-13 -.871E+03 0.562E+00 0.000E+00 -.319E+01 0.368E-03 -.985E-12 -.207E-02 0.861E+02 -.659E+02 0.665E+03 -.862E+02 0.655E+02 -.662E+03 0.108E+00 0.439E+00 -.239E+01 0.997E-03 0.279E-02 -.152E-03 0.861E+02 0.659E+02 0.665E+03 -.862E+02 -.655E+02 -.662E+03 0.108E+00 -.439E+00 -.239E+01 0.997E-03 -.279E-02 -.152E-03 -.818E+02 -.977E-12 0.775E+03 0.815E+02 -.193E-12 -.774E+03 0.322E+00 0.000E+00 -.619E+00 -.275E-02 0.853E-12 -.839E-03 -.613E+02 -.212E-12 0.134E+04 0.599E+02 -.844E-13 -.134E+04 0.131E+01 0.000E+00 -.254E+01 0.537E-03 -.123E-11 0.786E-03 -.593E+01 -.439E+02 0.135E+04 0.708E+01 0.444E+02 -.135E+04 -.106E+01 -.447E+00 -.307E+01 0.180E-02 -.133E-02 -.150E-02 -.593E+01 0.439E+02 0.135E+04 0.708E+01 -.444E+02 -.135E+04 -.106E+01 0.447E+00 -.307E+01 0.180E-02 0.133E-02 -.150E-02 -.446E+01 0.211E+02 0.230E+03 0.418E+01 -.205E+02 -.229E+03 0.293E+00 -.650E+00 -.108E+01 -.281E-03 0.131E-02 0.246E-04 -.446E+01 -.211E+02 0.230E+03 0.418E+01 0.205E+02 -.229E+03 0.293E+00 0.650E+00 -.108E+01 -.281E-03 -.131E-02 0.246E-04 -.142E+02 0.605E+01 -.130E+03 0.141E+02 -.543E+01 0.132E+03 0.774E-01 -.607E+00 -.189E+01 0.322E-03 0.502E-03 -.336E-03 -.142E+02 -.605E+01 -.130E+03 0.141E+02 0.543E+01 0.132E+03 0.774E-01 0.607E+00 -.189E+01 0.322E-03 -.502E-03 -.336E-03 0.113E+02 -.319E-12 -.151E+03 -.117E+02 -.471E-12 0.153E+03 0.317E+00 0.000E+00 -.152E+01 0.202E-03 0.213E-13 -.142E-02 0.551E+01 -.104E-12 -.135E+03 -.512E+01 -.998E-12 0.136E+03 -.388E+00 0.000E+00 -.117E+01 -.289E-04 -.324E-12 -.702E-04 -.748E+00 0.202E+02 -.151E+03 0.488E+00 -.200E+02 0.153E+03 0.250E+00 -.162E+00 -.187E+01 -.740E-03 0.174E-03 -.761E-03 -.748E+00 -.202E+02 -.151E+03 0.488E+00 0.200E+02 0.153E+03 0.250E+00 0.162E+00 -.187E+01 -.740E-03 -.174E-03 -.761E-03 0.628E+01 0.265E+02 0.791E+02 -.649E+01 -.286E+02 -.750E+02 0.216E+00 0.205E+01 -.414E+01 -.182E-02 0.471E-02 -.566E-02 0.628E+01 -.265E+02 0.791E+02 -.649E+01 0.286E+02 -.750E+02 0.216E+00 -.205E+01 -.414E+01 -.182E-02 -.471E-02 -.566E-02 -.311E+01 0.131E+02 0.109E+03 0.443E+01 -.138E+02 -.109E+03 -.132E+01 0.682E+00 -.538E+00 0.863E-03 0.363E-02 0.357E-04 -.311E+01 -.131E+02 0.109E+03 0.443E+01 0.138E+02 -.109E+03 -.132E+01 -.682E+00 -.538E+00 0.863E-03 -.363E-02 0.357E-04 0.225E+02 0.436E+02 -.858E+03 -.209E+02 -.441E+02 0.865E+03 -.162E+01 0.464E+00 -.687E+01 0.281E-02 0.514E-03 -.764E-02 0.225E+02 -.436E+02 -.858E+03 -.209E+02 0.441E+02 0.865E+03 -.162E+01 -.464E+00 -.687E+01 0.281E-02 -.514E-03 -.764E-02 -.865E+01 0.158E+02 -.845E+03 0.945E+01 -.145E+02 0.853E+03 -.839E+00 -.125E+01 -.779E+01 0.149E-02 -.542E-03 -.300E-02 -.865E+01 -.158E+02 -.845E+03 0.945E+01 0.145E+02 0.853E+03 -.839E+00 0.125E+01 -.779E+01 0.149E-02 0.542E-03 -.300E-02 0.114E+02 0.125E-11 0.865E+03 -.113E+02 0.693E-13 -.865E+03 -.157E+00 0.000E+00 0.110E+00 0.871E-03 -.972E-12 -.921E-03 -.620E+02 0.190E-11 0.287E+03 0.621E+02 -.634E-13 -.287E+03 -.105E+00 0.000E+00 -.792E+00 0.956E-03 -.603E-12 -.178E-03 -.491E+02 -.546E+02 0.622E+03 0.495E+02 0.549E+02 -.622E+03 -.336E+00 -.223E+00 -.698E+00 -.203E-03 0.167E-02 0.175E-03 -.491E+02 0.546E+02 0.622E+03 0.495E+02 -.549E+02 -.622E+03 -.336E+00 0.223E+00 -.698E+00 -.203E-03 -.167E-02 0.175E-03 0.130E+02 0.971E-12 0.100E+04 -.124E+02 -.959E-13 -.100E+04 -.617E+00 0.000E+00 0.571E+00 -.390E-03 -.455E-12 0.236E-02 0.285E+02 0.630E-11 0.110E+04 -.290E+02 -.506E-13 -.110E+04 0.562E+00 0.000E+00 0.637E+00 -.723E-03 -.223E-12 0.108E-02 0.487E+02 -.322E+02 0.110E+04 -.493E+02 0.326E+02 -.110E+04 0.535E+00 -.404E+00 0.102E+01 -.806E-03 -.693E-03 -.109E-02 0.487E+02 0.322E+02 0.110E+04 -.493E+02 -.326E+02 -.110E+04 0.535E+00 0.404E+00 0.102E+01 -.806E-03 0.693E-03 -.109E-02 -.148E+03 -.131E+03 -.143E+03 0.174E+03 0.159E+03 0.162E+03 -.265E+02 -.278E+02 -.184E+02 -.262E-03 0.238E-02 -.643E-03 -.148E+03 0.131E+03 -.143E+03 0.174E+03 -.159E+03 0.162E+03 -.265E+02 0.278E+02 -.184E+02 -.262E-03 -.238E-02 -.643E-03 -.129E+03 0.244E+03 -.303E+02 0.156E+03 -.280E+03 0.361E+02 -.273E+02 0.357E+02 -.586E+01 -.297E-02 0.462E-02 -.209E-02 -.129E+03 -.244E+03 -.303E+02 0.156E+03 0.280E+03 0.361E+02 -.273E+02 -.357E+02 -.586E+01 -.297E-02 -.462E-02 -.209E-02 0.234E+03 0.660E+02 -.131E+03 -.276E+03 -.729E+02 0.147E+03 0.424E+02 0.692E+01 -.161E+02 0.315E-03 0.167E-02 -.392E-02 0.234E+03 -.660E+02 -.131E+03 -.276E+03 0.729E+02 0.147E+03 0.424E+02 -.692E+01 -.161E+02 0.315E-03 -.167E-02 -.392E-02 -.878E+02 -.200E+03 -.837E+02 0.102E+03 0.238E+03 0.952E+02 -.139E+02 -.381E+02 -.116E+02 -.247E-03 0.110E-02 -.311E-02 -.878E+02 0.200E+03 -.837E+02 0.102E+03 -.238E+03 0.952E+02 -.139E+02 0.381E+02 -.116E+02 -.247E-03 -.110E-02 -.311E-02 -.522E+02 0.216E+03 -.549E+02 0.587E+02 -.256E+03 0.659E+02 -.647E+01 0.404E+02 -.110E+02 0.121E-02 0.214E-02 0.597E-03 -.522E+02 -.216E+03 -.549E+02 0.587E+02 0.256E+03 0.659E+02 -.647E+01 -.404E+02 -.110E+02 0.121E-02 -.214E-02 0.597E-03 0.198E+03 -.408E+02 0.107E+02 -.235E+03 0.536E+02 -.360E+01 0.371E+02 -.128E+02 -.715E+01 0.660E-03 0.252E-03 -.645E-03 0.198E+03 0.408E+02 0.107E+02 -.235E+03 -.536E+02 -.360E+01 0.371E+02 0.128E+02 -.715E+01 0.660E-03 -.252E-03 -.645E-03 0.174E+02 -.181E+02 0.611E+03 -.228E+02 0.284E+02 -.644E+03 0.535E+01 -.103E+02 0.329E+02 -.165E-02 0.368E-02 -.254E-02 0.174E+02 0.181E+02 0.611E+03 -.228E+02 -.284E+02 -.644E+03 0.535E+01 0.103E+02 0.329E+02 -.165E-02 -.368E-02 -.254E-02 -.697E+02 0.169E+02 0.654E+03 0.777E+02 -.156E+02 -.695E+03 -.800E+01 -.124E+01 0.413E+02 0.521E-03 0.205E-02 -.153E-03 -.697E+02 -.169E+02 0.654E+03 0.777E+02 0.156E+02 -.695E+03 -.800E+01 0.124E+01 0.413E+02 0.521E-03 -.205E-02 -.153E-03 0.127E+03 0.963E-12 -.170E+03 -.907E+02 -.323E-12 0.185E+03 -.367E+02 0.000E+00 -.150E+02 0.386E-03 -.848E-12 0.179E-03 -.371E+02 0.426E+02 0.631E+03 0.596E+02 -.255E+02 -.638E+03 -.225E+02 -.171E+02 0.616E+01 -.215E-02 0.218E-02 -.162E-03 -.371E+02 -.426E+02 0.631E+03 0.596E+02 0.255E+02 -.638E+03 -.225E+02 0.171E+02 0.616E+01 -.215E-02 -.218E-02 -.162E-03 -.188E+03 -.113E+03 -.224E+03 0.211E+03 0.110E+03 0.261E+03 -.227E+02 0.234E+01 -.365E+02 0.585E-03 0.578E-03 -.156E-02 -.188E+03 0.113E+03 -.224E+03 0.211E+03 -.110E+03 0.261E+03 -.227E+02 -.234E+01 -.365E+02 0.585E-03 -.578E-03 -.156E-02 -.154E+02 0.158E+03 -.307E+03 -.138E+02 -.151E+03 0.332E+03 0.292E+02 -.679E+01 -.249E+02 -.139E-02 0.126E-02 -.129E-02 -.154E+02 -.158E+03 -.307E+03 -.138E+02 0.151E+03 0.332E+03 0.292E+02 0.679E+01 -.249E+02 -.139E-02 -.126E-02 -.129E-02 0.486E+02 0.675E+02 0.539E+03 -.588E+02 -.427E+02 -.555E+03 0.102E+02 -.248E+02 0.160E+02 0.810E-03 0.179E-02 -.274E-03 0.486E+02 -.675E+02 0.539E+03 -.588E+02 0.427E+02 -.555E+03 0.102E+02 0.248E+02 0.160E+02 0.810E-03 -.179E-02 -.274E-03 0.721E+02 -.250E+03 -.646E+03 -.821E+02 0.284E+03 0.634E+03 0.100E+02 -.343E+02 0.118E+02 -.179E-03 -.113E-03 -.321E-02 0.721E+02 0.250E+03 -.646E+03 -.821E+02 -.284E+03 0.634E+03 0.100E+02 0.343E+02 0.118E+02 -.179E-03 0.113E-03 -.321E-02 0.134E+03 0.287E+03 -.751E+03 -.150E+03 -.321E+03 0.746E+03 0.161E+02 0.336E+02 0.596E+01 -.115E-03 0.468E-03 -.400E-02 0.134E+03 -.287E+03 -.751E+03 -.150E+03 0.321E+03 0.746E+03 0.161E+02 -.336E+02 0.596E+01 -.115E-03 -.468E-03 -.400E-02 -.263E+03 0.221E+02 -.655E+03 0.300E+03 -.171E+02 0.642E+03 -.361E+02 -.496E+01 0.133E+02 0.208E-02 0.213E-03 -.320E-02 -.263E+03 -.221E+02 -.655E+03 0.300E+03 0.171E+02 0.642E+03 -.361E+02 0.496E+01 0.133E+02 0.208E-02 -.213E-03 -.320E-02 0.188E+03 -.196E+03 -.718E+03 -.209E+03 0.223E+03 0.710E+03 0.211E+02 -.277E+02 0.856E+01 0.920E-03 0.947E-04 -.306E-02 0.188E+03 0.196E+03 -.718E+03 -.209E+03 -.223E+03 0.710E+03 0.211E+02 0.277E+02 0.856E+01 0.920E-03 -.947E-04 -.306E-02 0.130E+03 0.220E+03 -.657E+03 -.147E+03 -.247E+03 0.646E+03 0.168E+02 0.264E+02 0.112E+02 -.134E-03 0.603E-03 -.157E-02 0.130E+03 -.220E+03 -.657E+03 -.147E+03 0.247E+03 0.646E+03 0.168E+02 -.264E+02 0.112E+02 -.134E-03 -.603E-03 -.157E-02 -.280E+03 0.573E+02 -.751E+03 0.320E+03 -.648E+02 0.746E+03 -.402E+02 0.747E+01 0.476E+01 0.418E-03 0.168E-02 -.334E-02 -.280E+03 -.573E+02 -.751E+03 0.320E+03 0.648E+02 0.746E+03 -.402E+02 -.747E+01 0.476E+01 0.418E-03 -.168E-02 -.334E-02 0.196E+01 0.487E+02 -.125E+04 0.243E+01 -.472E+02 0.131E+04 -.439E+01 -.144E+01 -.531E+02 0.149E-02 -.267E-03 -.587E-02 0.196E+01 -.487E+02 -.125E+04 0.243E+01 0.472E+02 0.131E+04 -.439E+01 0.144E+01 -.531E+02 0.149E-02 0.267E-03 -.587E-02 0.350E+02 0.206E+02 -.125E+04 -.428E+02 -.215E+02 0.130E+04 0.774E+01 0.893E+00 -.536E+02 -.442E-03 0.196E-02 -.198E-02 0.350E+02 -.206E+02 -.125E+04 -.428E+02 0.215E+02 0.130E+04 0.774E+01 -.893E+00 -.536E+02 -.442E-03 -.196E-02 -.198E-02 -.126E+03 0.654E-11 -.583E+03 0.948E+02 -.996E-11 0.565E+03 0.315E+02 0.000E+00 0.179E+02 -.960E-03 -.711E-12 -.127E-02 0.138E+03 0.217E-11 -.260E+03 -.103E+03 -.101E-11 0.268E+03 -.356E+02 0.000E+00 -.827E+01 -.393E-03 0.695E-12 -.434E-02 -.148E+03 0.893E-12 -.569E+03 0.118E+03 -.141E-11 0.558E+03 0.303E+02 0.000E+00 0.112E+02 0.217E-03 0.210E-12 -.238E-02 -.128E+01 -.646E+02 0.902E+03 -.688E+01 0.970E+02 -.907E+03 0.817E+01 -.324E+02 0.576E+01 -.647E-03 -.214E-02 0.396E-03 -.128E+01 0.646E+02 0.902E+03 -.688E+01 -.970E+02 -.907E+03 0.817E+01 0.324E+02 0.576E+01 -.647E-03 0.214E-02 0.396E-03 0.122E+03 -.130E+03 -.567E+03 -.121E+03 0.129E+03 0.528E+03 -.112E+01 0.107E+01 0.383E+02 -.105E-02 -.216E-03 -.389E-02 0.122E+03 0.130E+03 -.567E+03 -.121E+03 -.129E+03 0.528E+03 -.112E+01 -.107E+01 0.383E+02 -.105E-02 0.216E-03 -.389E-02 0.100E+03 0.165E+03 -.547E+03 -.108E+03 -.166E+03 0.512E+03 0.811E+01 0.110E+01 0.352E+02 0.845E-03 0.311E-03 -.182E-02 0.100E+03 -.165E+03 -.547E+03 -.108E+03 0.166E+03 0.512E+03 0.811E+01 -.110E+01 0.352E+02 0.845E-03 -.311E-03 -.182E-02 0.155E+02 0.622E+01 0.861E+03 0.528E+01 0.358E+01 -.837E+03 -.208E+02 -.979E+01 -.241E+02 0.993E-04 -.256E-02 -.783E-03 0.155E+02 -.622E+01 0.861E+03 0.528E+01 -.358E+01 -.837E+03 -.208E+02 0.979E+01 -.241E+02 0.993E-04 0.256E-02 -.783E-03 0.613E+02 0.846E-13 0.273E+03 -.384E+02 -.351E-12 -.241E+03 -.229E+02 0.000E+00 -.320E+02 0.173E-02 0.161E-11 -.158E-02 -.136E+03 0.793E-12 -.951E+03 0.141E+03 -.429E-11 0.911E+03 -.558E+01 0.000E+00 0.394E+02 0.603E-03 -.479E-12 -.531E-03 0.422E+02 0.107E-12 0.868E+02 -.442E+02 -.209E-13 -.951E+02 0.195E+01 0.000E+00 0.827E+01 0.962E-04 -.147E-12 -.159E-03 0.890E+02 -.410E-12 -.939E+02 -.961E+02 -.620E-13 0.986E+02 0.704E+01 0.000E+00 -.474E+01 0.442E-04 -.163E-12 -.181E-03 0.539E+02 0.927E+01 0.149E+03 -.598E+02 -.941E+01 -.153E+03 0.582E+01 0.121E+00 0.370E+01 -.374E-03 0.247E-03 -.315E-03 0.539E+02 -.927E+01 0.149E+03 -.598E+02 0.941E+01 -.153E+03 0.582E+01 -.121E+00 0.370E+01 -.374E-03 -.247E-03 -.315E-03 -.101E+01 0.527E+02 0.311E+02 0.821E+00 -.579E+02 -.259E+02 0.162E+00 0.521E+01 -.520E+01 -.166E-03 0.199E-03 -.113E-04 -.101E+01 -.527E+02 0.311E+02 0.821E+00 0.579E+02 -.259E+02 0.162E+00 -.521E+01 -.520E+01 -.166E-03 -.199E-03 -.113E-04 -.416E+02 -.661E+01 0.732E+02 0.443E+02 0.494E+01 -.808E+02 -.269E+01 0.171E+01 0.758E+01 0.108E-03 0.237E-03 -.123E-03 -.416E+02 0.661E+01 0.732E+02 0.443E+02 -.494E+01 -.808E+02 -.269E+01 -.171E+01 0.758E+01 0.108E-03 -.237E-03 -.123E-03 0.203E+02 -.447E+02 -.192E+02 -.273E+02 0.481E+02 0.187E+02 0.706E+01 -.340E+01 0.483E+00 -.253E-04 0.103E-03 -.363E-03 0.203E+02 0.447E+02 -.192E+02 -.273E+02 -.481E+02 0.187E+02 0.706E+01 0.340E+01 0.483E+00 -.253E-04 -.103E-03 -.363E-03 -.622E+02 0.262E+02 -.695E+02 0.699E+02 -.251E+02 0.715E+02 -.769E+01 -.113E+01 -.202E+01 0.314E-03 0.683E-04 -.206E-03 -.622E+02 -.262E+02 -.695E+02 0.699E+02 0.251E+02 0.715E+02 -.769E+01 0.113E+01 -.202E+01 0.314E-03 -.683E-04 -.206E-03 -.596E+01 0.506E+02 0.536E+02 0.549E+01 -.543E+02 -.610E+02 0.501E+00 0.371E+01 0.737E+01 -.307E-03 -.334E-04 -.556E-03 -.596E+01 -.506E+02 0.536E+02 0.549E+01 0.543E+02 -.610E+02 0.501E+00 -.371E+01 0.737E+01 -.307E-03 0.334E-04 -.556E-03 0.839E+01 0.887E+02 0.974E+02 -.843E+01 -.966E+02 -.987E+02 0.638E-01 0.788E+01 0.132E+01 0.991E-04 0.216E-03 -.467E-04 0.839E+01 -.887E+02 0.974E+02 -.843E+01 0.966E+02 -.987E+02 0.638E-01 -.788E+01 0.132E+01 0.991E-04 -.216E-03 -.467E-04 -.153E+02 0.256E+01 0.138E+02 0.188E+02 -.133E+01 -.775E+01 -.349E+01 -.124E+01 -.599E+01 0.274E-03 0.157E-03 -.698E-04 -.153E+02 -.256E+01 0.138E+02 0.188E+02 0.133E+01 -.775E+01 -.349E+01 0.124E+01 -.599E+01 0.274E-03 -.157E-03 -.698E-04 -.364E+02 -.198E-12 -.217E+03 0.374E+02 -.200E-11 0.226E+03 -.919E+00 0.000E+00 -.848E+01 -.264E-03 -.128E-12 -.872E-04 -.928E+02 -.313E-12 -.524E+02 0.101E+03 -.823E-12 0.488E+02 -.771E+01 0.000E+00 0.366E+01 -.319E-03 -.200E-12 0.753E-04 0.441E+02 0.177E-12 0.525E+02 -.469E+02 -.120E-12 -.601E+02 0.280E+01 0.000E+00 0.760E+01 0.191E-03 0.199E-12 -.514E-03 -.392E+02 -.308E-12 -.180E+03 0.401E+02 -.437E-12 0.187E+03 -.776E+00 0.000E+00 -.695E+01 0.663E-04 -.575E-14 -.797E-03 0.931E+02 0.602E-13 -.116E+03 -.998E+02 -.231E-12 0.121E+03 0.663E+01 0.000E+00 -.526E+01 0.534E-04 0.137E-12 -.837E-03 -.106E+03 0.230E-13 -.562E+02 0.114E+03 -.148E-12 0.527E+02 -.775E+01 0.000E+00 0.350E+01 -.226E-03 0.889E-13 -.467E-03 -.506E+02 0.220E+02 0.968E+02 0.557E+02 -.244E+02 -.930E+02 -.508E+01 0.235E+01 -.381E+01 -.274E-03 -.240E-03 -.692E-04 -.506E+02 -.220E+02 0.968E+02 0.557E+02 0.244E+02 -.930E+02 -.508E+01 -.235E+01 -.381E+01 -.274E-03 0.240E-03 -.692E-04 0.201E+02 0.491E+02 0.193E+03 -.222E+02 -.552E+02 -.197E+03 0.210E+01 0.611E+01 0.398E+01 -.464E-04 -.779E-04 0.261E-03 0.201E+02 -.491E+02 0.193E+03 -.222E+02 0.552E+02 -.197E+03 0.210E+01 -.611E+01 0.398E+01 -.464E-04 0.779E-04 0.261E-03 0.626E+02 -.193E+02 -.164E+03 -.693E+02 0.175E+02 0.168E+03 0.670E+01 0.191E+01 -.427E+01 -.962E-04 -.285E-04 -.506E-03 0.626E+02 0.193E+02 -.164E+03 -.693E+02 -.175E+02 0.168E+03 0.670E+01 -.191E+01 -.427E+01 -.962E-04 0.285E-04 -.506E-03 -.921E+01 -.469E+02 -.163E+03 0.149E+02 0.504E+02 0.167E+03 -.570E+01 -.345E+01 -.395E+01 -.173E-03 0.374E-04 -.661E-03 -.921E+01 0.469E+02 -.163E+03 0.149E+02 -.504E+02 0.167E+03 -.570E+01 0.345E+01 -.395E+01 -.173E-03 -.374E-04 -.661E-03 0.430E+02 0.150E+02 -.192E+03 -.474E+02 -.123E+02 0.198E+03 0.440E+01 -.268E+01 -.638E+01 0.793E-04 0.150E-03 -.249E-03 0.430E+02 -.150E+02 -.192E+03 -.474E+02 0.123E+02 0.198E+03 0.440E+01 0.268E+01 -.638E+01 0.793E-04 -.150E-03 -.249E-03 -.116E+02 0.500E+02 -.132E+03 0.172E+02 -.531E+02 0.134E+03 -.558E+01 0.318E+01 -.206E+01 0.402E-03 -.601E-04 -.173E-03 -.116E+02 -.500E+02 -.132E+03 0.172E+02 0.531E+02 0.134E+03 -.558E+01 -.318E+01 -.206E+01 0.402E-03 0.601E-04 -.173E-03 0.177E+02 0.696E+02 0.167E+03 -.190E+02 -.772E+02 -.169E+03 0.127E+01 0.756E+01 0.168E+01 0.754E-04 -.264E-03 0.111E-03 0.177E+02 -.696E+02 0.167E+03 -.190E+02 0.772E+02 -.169E+03 0.127E+01 -.756E+01 0.168E+01 0.754E-04 0.264E-03 0.111E-03 0.456E+02 -.367E+02 0.198E+03 -.500E+02 0.416E+02 -.202E+03 0.438E+01 -.488E+01 0.437E+01 -.135E-04 -.269E-03 -.125E-03 0.456E+02 0.367E+02 0.198E+03 -.500E+02 -.416E+02 -.202E+03 0.438E+01 0.488E+01 0.437E+01 -.135E-04 0.269E-03 -.125E-03 -.170E+02 0.474E-12 0.146E+03 0.197E+02 -.369E-13 -.153E+03 -.277E+01 0.000E+00 0.677E+01 0.343E-03 0.140E-12 -.936E-04 0.660E+02 -.425E-13 -.204E+03 -.737E+02 -.135E-11 0.208E+03 0.764E+01 0.000E+00 -.366E+01 0.693E-03 -.754E-13 0.107E-03 0.848E+02 -.312E-12 0.518E+02 -.930E+02 -.521E-13 -.524E+02 0.822E+01 0.000E+00 0.560E+00 0.340E-03 0.270E-12 -.239E-03 -.791E+02 -.434E-12 -.212E+03 0.852E+02 -.312E-12 0.218E+03 -.615E+01 0.000E+00 -.586E+01 0.795E-03 -.324E-13 0.156E-04 ----------------------------------------------------------------------------------------------- 0.669E+02 0.910E-10 0.128E+03 -.938E-12 -.679E-12 0.151E-11 -.669E+02 0.000E+00 -.128E+03 0.700E-02 -.186E-11 -.161E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.95648 8.02780 1.52449 0.006914 0.000000 0.000079 4.46450 8.02780 4.06996 0.000494 0.000000 -0.001395 5.58292 13.20692 4.57613 0.002770 -0.001223 0.004644 5.58292 2.84868 4.57613 0.002770 0.001223 0.004644 0.01804 0.00000 4.20002 -0.000751 0.000000 0.001081 3.40438 0.00000 1.34822 0.001987 0.000000 0.000376 2.87340 4.95036 2.17941 -0.001242 0.000874 0.000513 2.87340 11.10524 2.17941 -0.001242 -0.000874 0.000513 8.87474 12.17412 3.26054 0.002412 -0.011947 -0.008471 8.87474 3.88148 3.26054 0.002412 0.011947 -0.008471 1.40310 12.19897 7.98392 -0.000054 0.001654 -0.000747 1.40310 3.85663 7.98392 -0.000054 -0.001654 -0.000747 8.39277 0.00000 8.22724 -0.000216 0.000000 0.000564 3.45710 8.02780 7.96346 0.003037 0.000000 -0.002304 6.17675 11.78467 8.21065 0.002149 0.001744 0.001092 6.17675 4.27093 8.21065 0.002149 -0.001744 0.001092 8.53670 13.35027 6.15818 -0.003971 -0.013523 0.021701 8.53670 2.70533 6.15818 -0.003971 0.013523 0.021701 3.79046 10.75153 5.93743 -0.015347 -0.007650 0.000764 3.79046 5.30407 5.93743 -0.015347 0.007650 0.000764 8.52321 13.28619 9.90468 -0.022906 0.001442 0.005907 8.52321 2.76941 9.90468 -0.022906 -0.001442 0.005907 3.57394 10.75690 9.81398 -0.004734 0.006812 -0.008913 3.57394 5.29870 9.81398 -0.004734 -0.006812 -0.008913 1.38238 8.02780 2.77479 -0.000622 0.000000 -0.002359 7.56551 8.02780 4.89740 0.001864 0.000000 -0.004908 2.75838 14.11719 3.69296 -0.001079 0.000951 -0.000408 2.75838 1.93841 3.69296 -0.001079 -0.000951 -0.000408 6.44421 0.00000 2.01412 -0.003967 0.000000 0.005723 0.40098 0.00000 1.01664 0.000501 0.000000 0.006079 5.69066 5.71494 1.17253 -0.000201 -0.000307 -0.001211 5.69066 10.34066 1.17253 -0.000201 0.000307 -0.001211 4.77359 11.63543 6.59933 0.010709 0.011185 0.009528 4.77359 4.42017 6.59933 0.010709 -0.011185 0.009528 9.50636 12.28369 6.44705 0.016997 -0.012061 0.004330 9.50636 3.77191 6.44705 0.016997 0.012061 0.004330 7.19878 13.04278 6.66584 -0.002618 0.010044 -0.013064 7.19878 3.01282 6.66584 -0.002618 -0.010044 -0.013064 9.03191 14.68077 6.61010 -0.007629 0.006328 -0.010761 9.03191 1.37483 6.61010 -0.007629 -0.006328 -0.010761 3.93905 9.35032 6.38627 -0.003653 0.002340 0.005137 3.93905 6.70528 6.38627 -0.003653 -0.002340 0.005137 2.39179 11.24777 6.19349 0.010630 -0.002843 -0.005473 2.39179 4.80783 6.19349 0.010630 0.002843 -0.005473 8.42314 13.47355 4.63083 -0.006821 0.020277 0.006872 8.42314 2.58205 4.63083 -0.006821 -0.020277 0.006872 4.03964 10.78605 4.45879 -0.003373 0.005138 -0.012472 4.03964 5.26955 4.45879 -0.003373 -0.005138 -0.012472 1.46725 8.02780 7.13385 0.002201 0.000000 -0.001452 7.81963 10.47759 3.17721 0.009632 0.009764 -0.006858 7.81963 5.57801 3.17721 0.009632 -0.009764 -0.006858 2.09221 14.03575 7.11156 0.003413 -0.000087 -0.001210 2.09221 2.01985 7.11156 0.003413 0.000087 -0.001210 7.34486 10.12318 7.51659 0.010812 -0.001338 -0.003890 7.34486 5.93242 7.51659 0.010812 0.001338 -0.003890 0.80846 10.99777 4.01152 -0.005107 0.013696 -0.008578 0.80846 5.05783 4.01152 -0.005107 -0.013696 -0.008578 2.98614 11.99291 9.16065 0.008685 -0.007598 0.005583 2.98614 4.06269 9.16065 0.008685 0.007598 0.005583 7.75012 12.06931 9.44071 0.010454 0.009000 -0.001861 7.75012 3.98629 9.44071 0.010454 -0.009000 -0.001861 0.24635 13.24595 9.21396 0.010813 -0.005780 -0.008806 0.24635 2.80965 9.21396 0.010813 0.005780 -0.008806 7.77335 14.50751 9.37504 0.003244 -0.004738 -0.002240 7.77335 1.54809 9.37504 0.003244 0.004738 -0.002240 2.85791 9.56784 9.14178 -0.001287 -0.003064 -0.000754 2.85791 6.48776 9.14178 -0.001287 0.003064 -0.000754 5.01101 10.70090 9.42611 -0.000653 0.004065 -0.004211 5.01101 5.35470 9.42611 -0.000653 -0.004065 -0.004211 8.64074 13.33594 11.33903 0.002361 -0.001091 0.008483 8.64074 2.71966 11.33903 0.002361 0.001091 0.008483 3.36559 10.73275 11.23484 -0.001052 0.000359 0.007147 3.36559 5.32285 11.23484 -0.001052 -0.000359 0.007147 5.36192 8.02780 8.66016 -0.002886 0.000000 -0.008047 6.51078 0.00000 7.33227 -0.007628 0.000000 -0.000476 0.74210 0.00000 8.82345 -0.002661 0.000000 -0.013355 0.58084 2.95752 2.00312 -0.000829 -0.000033 -0.000231 0.58084 13.09808 2.00312 -0.000829 0.000033 -0.000231 5.28355 13.61229 8.70914 -0.002489 -0.003822 -0.002422 5.28355 2.44331 8.70914 -0.002489 0.003822 -0.002422 0.43351 10.39778 8.64037 0.008118 -0.004175 -0.006646 0.43351 5.65782 8.64037 0.008118 0.004175 -0.006646 7.27584 3.11960 2.07922 -0.008569 -0.000689 -0.007331 7.27584 12.93600 2.07922 -0.008569 0.000689 -0.007331 5.32378 0.00000 4.82858 -0.006937 0.000000 -0.000665 0.87019 0.00000 11.40446 -0.003901 0.000000 0.036564 1.22193 8.02780 6.19653 -0.001909 0.000000 -0.000704 0.64623 8.02780 7.65387 -0.004334 0.000000 0.003460 6.96497 10.44275 2.64012 -0.003192 -0.003465 -0.003299 6.96497 5.61285 2.64012 -0.003192 0.003465 -0.003299 7.78130 9.76215 3.87320 -0.001931 -0.008746 0.006203 7.78130 6.29345 3.87320 -0.001931 0.008746 0.006203 2.38741 13.84105 6.19988 -0.001047 0.000633 0.003612 2.38741 2.21455 6.19988 -0.001047 -0.000633 0.003612 1.20284 14.45910 7.01507 -0.000365 -0.001280 0.000711 1.20284 1.59650 7.01507 -0.000365 0.001280 0.000711 8.29758 10.25100 7.73788 -0.009400 -0.004880 0.001881 8.29758 5.80460 7.73788 -0.009400 0.004880 0.001881 7.30832 9.69170 6.64266 -0.000345 0.001828 0.001081 7.30832 6.36390 6.64266 -0.000345 -0.001828 0.001081 0.80663 10.02501 3.85830 0.000068 -0.014242 -0.000834 0.80663 6.03059 3.85830 0.000068 0.014242 -0.000834 1.32019 11.15445 4.87181 0.006024 0.003482 0.009561 1.32019 4.90115 4.87181 0.006024 -0.003482 0.009561 5.48779 8.02780 9.62323 0.006468 0.000000 -0.004833 6.24372 8.02780 8.25843 -0.003382 0.000000 0.000019 6.15691 0.00000 6.41784 0.000331 0.000000 0.003842 0.87004 0.00000 9.82481 -0.006321 0.000000 0.003805 5.73806 0.00000 7.92130 0.005952 0.000000 -0.000119 1.62650 0.00000 8.42966 0.003996 0.000000 -0.000957 1.33949 2.59876 2.57220 0.001533 -0.001349 0.001227 1.33949 13.45684 2.57220 0.001533 0.001349 0.001227 0.30813 2.14601 1.49138 -0.000946 0.000941 -0.001248 0.30813 13.90959 1.49138 -0.000946 -0.000941 -0.001248 4.49553 13.39317 9.25237 0.002462 0.000175 -0.003598 4.49553 2.66243 9.25237 0.002462 -0.000175 -0.003598 5.99589 14.05038 9.24418 -0.000654 0.002417 0.004211 5.99589 2.00522 9.24418 -0.000654 -0.002417 0.004211 9.52678 10.71076 9.41945 -0.002637 0.002836 0.010706 9.52678 5.34484 9.41945 -0.002637 -0.002836 0.010706 1.27489 9.92844 8.97027 -0.000433 0.003890 -0.000492 1.27489 6.12716 8.97027 -0.000433 -0.003890 -0.000492 7.10021 2.17241 1.85178 0.001818 0.005350 0.002131 7.10021 13.88319 1.85178 0.001818 -0.005350 0.002131 6.71763 3.71402 1.52092 0.004534 -0.004982 0.007827 6.71763 12.34158 1.52092 0.004534 0.004982 0.007827 5.67752 0.00000 3.89369 -0.003866 0.000000 -0.000054 0.00558 0.00000 11.84941 0.012823 0.000000 -0.015976 4.34998 0.00000 4.74058 0.003960 0.000000 0.001287 1.55561 0.00000 12.08893 -0.031296 0.000000 -0.014920 ----------------------------------------------------------------------------------- total drift: -0.018247 0.000000 -0.019450 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4854096577 eV energy without entropy= -680.4854096577 energy(sigma->0) = -680.48540966 d Force = 0.1202785E-03[-0.753E-04, 0.316E-03] d Energy = 0.1461591E-03-0.259E-04 d Force =-0.1319467E+01[-0.132E+01,-0.132E+01] d Ewald =-0.1319466E+01-0.549E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.2453376E-04 (-0.5430222E-03) number of electron 559.9999990 magnetization augmentation part 34.9636490 magnetization free energy = -0.670953432548E+03 energy without entropy= -0.670953432548E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1046019E-04 (-0.1098305E-04) number of electron 559.9999990 magnetization augmentation part 34.9636477 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8519 0.8519 free energy = -0.670953443008E+03 energy without entropy= -0.670953443008E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) : 0.5083130E-06 (-0.9010000E-07) number of electron 559.9999990 magnetization augmentation part 34.9636477 magnetization free energy = -0.670953442500E+03 energy without entropy= -0.670953442500E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0993 2 -39.8033 3 -39.5834 4 -39.5834 5 -39.9264 6 -40.5863 7 -40.4885 8 -40.4885 9 -44.2054 10 -44.2054 11 -42.4144 12 -42.4144 13 -42.3405 14 -42.3732 15 -42.3163 16 -42.3163 17 -99.0780 18 -99.0780 19 -98.7269 20 -98.7269 21 -97.1042 22 -97.1042 23 -97.2351 24 -97.2351 25 -98.1469 26 -98.3569 27 -98.1880 28 -98.1880 29 -98.1047 30 -97.5072 31 -98.1255 32 -98.1255 33 -78.2746 34 -78.2746 35 -78.5288 36 -78.5288 37 -78.5162 38 -78.5162 39 -78.6920 40 -78.6920 41 -78.2739 42 -78.2739 43 -78.4067 44 -78.4067 45 -78.9787 46 -78.9787 47 -78.2514 48 -78.2514 49 -79.3945 50 -80.2964 51 -80.2964 52 -78.9255 53 -78.9255 54 -78.9934 55 -78.9934 56 -79.9857 57 -79.9857 58 -77.0448 59 -77.0448 60 -76.8776 61 -76.8776 62 -76.8368 63 -76.8368 64 -76.9864 65 -76.9864 66 -77.2247 67 -77.2247 68 -76.9501 69 -76.9501 70 -76.1837 71 -76.1837 72 -76.3030 73 -76.3030 74 -78.5345 75 -78.6475 76 -77.9732 77 -80.2129 78 -80.2129 79 -78.1310 80 -78.1310 81 -78.5533 82 -78.5533 83 -80.3668 84 -80.3668 85 -79.5856 86 -77.9092 87 -43.4473 88 -43.2285 89 -43.3119 90 -43.3119 91 -43.5249 92 -43.5249 93 -42.7845 94 -42.7845 95 -42.4312 96 -42.4312 97 -42.3677 98 -42.3677 99 -42.8844 100 -42.8844 101 -43.6380 102 -43.6380 103 -42.6468 104 -42.6468 105 -42.3531 106 -42.4868 107 -42.3595 108 -40.8363 109 -42.5883 110 -42.2733 111 -43.2253 112 -43.2253 113 -43.4023 114 -43.4023 115 -41.6969 116 -41.6969 117 -41.4526 118 -41.4526 119 -42.1826 120 -42.1826 121 -41.3577 122 -41.3577 123 -43.6908 124 -43.6908 125 -43.7823 126 -43.7823 127 -42.9171 128 -41.6905 129 -43.4574 130 -41.9864 E-fermi : -2.6598 XC(G=0): -3.8739 alpha+bet : -3.0568 Fermi energy: -2.6597833019 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7996 2.00000 2 -33.3012 2.00000 3 -33.2108 2.00000 4 -33.2108 2.00000 5 -32.6420 2.00000 6 -32.5299 2.00000 7 -32.3260 2.00000 8 -32.3255 2.00000 9 -27.5113 2.00000 10 -27.5042 2.00000 11 -27.0998 2.00000 12 -27.0915 2.00000 13 -25.5919 2.00000 14 -25.5856 2.00000 15 -25.4507 2.00000 16 -25.4450 2.00000 17 -24.9981 2.00000 18 -24.9962 2.00000 19 -24.7896 2.00000 20 -24.7866 2.00000 21 -24.7576 2.00000 22 -24.7557 2.00000 23 -24.5050 2.00000 24 -24.5034 2.00000 25 -24.2595 2.00000 26 -24.1117 2.00000 27 -23.7473 2.00000 28 -23.7172 2.00000 29 -23.6726 2.00000 30 -23.6570 2.00000 31 -23.4037 2.00000 32 -23.3504 2.00000 33 -23.3371 2.00000 34 -23.3104 2.00000 35 -23.3077 2.00000 36 -23.2591 2.00000 37 -23.2032 2.00000 38 -23.1876 2.00000 39 -23.1111 2.00000 40 -23.1036 2.00000 41 -23.0223 2.00000 42 -22.9631 2.00000 43 -22.8983 2.00000 44 -22.8801 2.00000 45 -22.8311 2.00000 46 -22.7611 2.00000 47 -22.7559 2.00000 48 -22.7380 2.00000 49 -22.7315 2.00000 50 -22.3784 2.00000 51 -21.5203 2.00000 52 -21.5093 2.00000 53 -21.4274 2.00000 54 -21.4239 2.00000 55 -21.3884 2.00000 56 -21.3663 2.00000 57 -21.3303 2.00000 58 -21.3167 2.00000 59 -21.2666 2.00000 60 -21.2543 2.00000 61 -21.2363 2.00000 62 -21.2222 2.00000 63 -17.9845 2.00000 64 -17.8894 2.00000 65 -17.8212 2.00000 66 -17.7765 2.00000 67 -17.7624 2.00000 68 -17.6743 2.00000 69 -17.6406 2.00000 70 -17.3180 2.00000 71 -17.2389 2.00000 72 -17.1751 2.00000 73 -17.1457 2.00000 74 -16.8277 2.00000 75 -16.7810 2.00000 76 -16.7542 2.00000 77 -16.7285 2.00000 78 -16.7128 2.00000 79 -16.7046 2.00000 80 -16.6407 2.00000 81 -16.6392 2.00000 82 -16.5414 2.00000 83 -16.1682 2.00000 84 -16.1575 2.00000 85 -16.0702 2.00000 86 -16.0626 2.00000 87 -16.0306 2.00000 88 -16.0122 2.00000 89 -15.8878 2.00000 90 -15.8704 2.00000 91 -15.8489 2.00000 92 -15.8400 2.00000 93 -15.8298 2.00000 94 -15.8249 2.00000 95 -13.4767 2.00000 96 -13.3204 2.00000 97 -13.1983 2.00000 98 -13.1175 2.00000 99 -12.9947 2.00000 100 -12.8171 2.00000 101 -12.6476 2.00000 102 -12.5536 2.00000 103 -12.4102 2.00000 104 -12.3609 2.00000 105 -12.2369 2.00000 106 -12.2219 2.00000 107 -12.1923 2.00000 108 -12.0484 2.00000 109 -11.8381 2.00000 110 -11.8357 2.00000 111 -11.7424 2.00000 112 -11.6751 2.00000 113 -11.6662 2.00000 114 -11.5987 2.00000 115 -11.5396 2.00000 116 -11.3387 2.00000 117 -11.3156 2.00000 118 -11.1621 2.00000 119 -11.0933 2.00000 120 -11.0237 2.00000 121 -10.9654 2.00000 122 -10.9554 2.00000 123 -10.8924 2.00000 124 -10.8486 2.00000 125 -10.7601 2.00000 126 -10.7516 2.00000 127 -10.7019 2.00000 128 -10.6586 2.00000 129 -10.5866 2.00000 130 -10.5818 2.00000 131 -10.4946 2.00000 132 -10.4059 2.00000 133 -10.3849 2.00000 134 -10.2014 2.00000 135 -10.1576 2.00000 136 -10.0963 2.00000 137 -10.0805 2.00000 138 -10.0436 2.00000 139 -9.9527 2.00000 140 -9.9197 2.00000 141 -9.6940 2.00000 142 -9.6571 2.00000 143 -9.5527 2.00000 144 -9.4195 2.00000 145 -9.3744 2.00000 146 -9.3735 2.00000 147 -9.3467 2.00000 148 -9.2780 2.00000 149 -9.2542 2.00000 150 -8.9936 2.00000 151 -8.9720 2.00000 152 -8.9127 2.00000 153 -8.8972 2.00000 154 -8.7030 2.00000 155 -8.4004 2.00000 156 -8.3587 2.00000 157 -8.3485 2.00000 158 -8.3215 2.00000 159 -8.2190 2.00000 160 -8.1696 2.00000 161 -8.0565 2.00000 162 -8.0084 2.00000 163 -7.9663 2.00000 164 -7.9044 2.00000 165 -7.8974 2.00000 166 -7.8390 2.00000 167 -7.8042 2.00000 168 -7.7707 2.00000 169 -7.7420 2.00000 170 -7.6706 2.00000 171 -7.6675 2.00000 172 -7.5828 2.00000 173 -7.5079 2.00000 174 -7.4534 2.00000 175 -7.4451 2.00000 176 -7.3315 2.00000 177 -7.3236 2.00000 178 -7.2852 2.00000 179 -7.2801 2.00000 180 -7.2420 2.00000 181 -7.2266 2.00000 182 -7.1964 2.00000 183 -7.1768 2.00000 184 -7.1051 2.00000 185 -7.0648 2.00000 186 -7.0625 2.00000 187 -7.0029 2.00000 188 -6.9815 2.00000 189 -6.9303 2.00000 190 -6.9056 2.00000 191 -6.8962 2.00000 192 -6.8342 2.00000 193 -6.7593 2.00000 194 -6.7014 2.00000 195 -6.6982 2.00000 196 -6.6423 2.00000 197 -6.6081 2.00000 198 -6.5321 2.00000 199 -6.4580 2.00000 200 -6.4445 2.00000 201 -6.4049 2.00000 202 -6.3319 2.00000 203 -6.2404 2.00000 204 -6.2181 2.00000 205 -6.1940 2.00000 206 -6.1220 2.00000 207 -6.1143 2.00000 208 -6.0877 2.00000 209 -6.0771 2.00000 210 -6.0629 2.00000 211 -6.0481 2.00000 212 -6.0219 2.00000 213 -6.0079 2.00000 214 -6.0071 2.00000 215 -6.0017 2.00000 216 -5.9727 2.00000 217 -5.9463 2.00000 218 -5.9364 2.00000 219 -5.9001 2.00000 220 -5.8855 2.00000 221 -5.8800 2.00000 222 -5.8749 2.00000 223 -5.8149 2.00000 224 -5.8084 2.00000 225 -5.7815 2.00000 226 -5.7734 2.00000 227 -5.7549 2.00000 228 -5.7297 2.00000 229 -5.6959 2.00000 230 -5.6763 2.00000 231 -5.6545 2.00000 232 -5.6391 2.00000 233 -5.6282 2.00000 234 -5.5416 2.00000 235 -5.5261 2.00000 236 -5.4674 2.00000 237 -5.4196 2.00000 238 -5.3180 2.00000 239 -5.2920 2.00000 240 -5.2603 2.00000 241 -5.2194 2.00000 242 -5.1918 2.00000 243 -5.1608 2.00000 244 -5.1542 2.00000 245 -5.1374 2.00000 246 -5.1051 2.00000 247 -5.0908 2.00000 248 -5.0826 2.00000 249 -5.0650 2.00000 250 -5.0416 2.00000 251 -5.0199 2.00000 252 -5.0152 2.00000 253 -5.0057 2.00000 254 -4.9884 2.00000 255 -4.9624 2.00000 256 -4.9303 2.00000 257 -4.8751 2.00000 258 -4.8267 2.00000 259 -4.8079 2.00000 260 -4.7850 2.00000 261 -4.7845 2.00000 262 -4.7425 2.00000 263 -4.7280 2.00000 264 -4.7032 2.00000 265 -4.6808 2.00000 266 -4.5762 2.00000 267 -4.4558 2.00000 268 -4.3097 2.00000 269 -3.9210 2.00000 270 -3.7485 2.00000 271 -3.6058 2.00000 272 -3.4670 2.00000 273 -3.1636 2.00000 274 -3.1082 2.00000 275 -3.1039 2.00000 276 -3.0772 2.00000 277 -3.0247 2.00000 278 -2.9429 2.00000 279 -2.9215 2.00000 280 -2.9003 2.00000 281 -0.5601 0.00000 282 0.2211 0.00000 283 0.2585 0.00000 284 0.6985 0.00000 285 1.1248 0.00000 286 1.1841 0.00000 287 1.1992 0.00000 288 1.3672 0.00000 289 1.4631 0.00000 290 1.5498 0.00000 291 1.7356 0.00000 292 1.7676 0.00000 293 1.8141 0.00000 294 1.8575 0.00000 295 1.9839 0.00000 296 2.0530 0.00000 297 2.0937 0.00000 298 2.1843 0.00000 299 2.2379 0.00000 300 2.2652 0.00000 301 2.3608 0.00000 302 2.3848 0.00000 303 2.4385 0.00000 304 2.4801 0.00000 305 2.5839 0.00000 306 2.6386 0.00000 307 2.6986 0.00000 308 2.7808 0.00000 309 2.7927 0.00000 310 2.8025 0.00000 311 2.8583 0.00000 312 2.8785 0.00000 313 2.9110 0.00000 314 2.9668 0.00000 315 3.0567 0.00000 316 3.0630 0.00000 317 3.1409 0.00000 318 3.1740 0.00000 319 3.1919 0.00000 320 3.1985 0.00000 321 3.2920 0.00000 322 3.2949 0.00000 323 3.3413 0.00000 324 3.3797 0.00000 325 3.4224 0.00000 326 3.4313 0.00000 327 3.5052 0.00000 328 3.5110 0.00000 329 3.5491 0.00000 330 3.5542 0.00000 331 3.6144 0.00000 332 3.6747 0.00000 333 3.6756 0.00000 334 3.7297 0.00000 335 3.7307 0.00000 336 3.7674 0.00000 337 3.7918 0.00000 338 3.8378 0.00000 339 3.8840 0.00000 340 3.8910 0.00000 341 3.9461 0.00000 342 3.9464 0.00000 343 3.9813 0.00000 344 4.0191 0.00000 345 4.0266 0.00000 346 4.0467 0.00000 347 4.0585 0.00000 348 4.0894 0.00000 349 4.1271 0.00000 350 4.1463 0.00000 351 4.1745 0.00000 352 4.1796 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7996 2.00000 2 -33.3012 2.00000 3 -33.2108 2.00000 4 -33.2108 2.00000 5 -32.6420 2.00000 6 -32.5299 2.00000 7 -32.3260 2.00000 8 -32.3255 2.00000 9 -27.5112 2.00000 10 -27.5041 2.00000 11 -27.1000 2.00000 12 -27.0917 2.00000 13 -25.5913 2.00000 14 -25.5850 2.00000 15 -25.4513 2.00000 16 -25.4456 2.00000 17 -24.9982 2.00000 18 -24.9963 2.00000 19 -24.7896 2.00000 20 -24.7866 2.00000 21 -24.7576 2.00000 22 -24.7558 2.00000 23 -24.5047 2.00000 24 -24.5030 2.00000 25 -24.2595 2.00000 26 -24.1117 2.00000 27 -23.7468 2.00000 28 -23.7168 2.00000 29 -23.6749 2.00000 30 -23.6588 2.00000 31 -23.4032 2.00000 32 -23.3494 2.00000 33 -23.3345 2.00000 34 -23.3111 2.00000 35 -23.3066 2.00000 36 -23.2586 2.00000 37 -23.2033 2.00000 38 -23.1878 2.00000 39 -23.1087 2.00000 40 -23.1025 2.00000 41 -23.0224 2.00000 42 -22.9643 2.00000 43 -22.9007 2.00000 44 -22.8816 2.00000 45 -22.8310 2.00000 46 -22.7606 2.00000 47 -22.7552 2.00000 48 -22.7390 2.00000 49 -22.7324 2.00000 50 -22.3784 2.00000 51 -21.5179 2.00000 52 -21.5071 2.00000 53 -21.4187 2.00000 54 -21.4176 2.00000 55 -21.3883 2.00000 56 -21.3631 2.00000 57 -21.3402 2.00000 58 -21.3266 2.00000 59 -21.2680 2.00000 60 -21.2561 2.00000 61 -21.2363 2.00000 62 -21.2223 2.00000 63 -17.9877 2.00000 64 -17.8894 2.00000 65 -17.8213 2.00000 66 -17.7711 2.00000 67 -17.7628 2.00000 68 -17.6856 2.00000 69 -17.6449 2.00000 70 -17.3176 2.00000 71 -17.2386 2.00000 72 -17.1463 2.00000 73 -17.1423 2.00000 74 -16.8277 2.00000 75 -16.7807 2.00000 76 -16.7542 2.00000 77 -16.7277 2.00000 78 -16.7131 2.00000 79 -16.7062 2.00000 80 -16.6395 2.00000 81 -16.6385 2.00000 82 -16.5616 2.00000 83 -16.1673 2.00000 84 -16.1581 2.00000 85 -16.0716 2.00000 86 -16.0629 2.00000 87 -16.0312 2.00000 88 -16.0121 2.00000 89 -15.8870 2.00000 90 -15.8707 2.00000 91 -15.8488 2.00000 92 -15.8381 2.00000 93 -15.8306 2.00000 94 -15.8250 2.00000 95 -13.4278 2.00000 96 -13.2705 2.00000 97 -13.1891 2.00000 98 -13.1218 2.00000 99 -13.0548 2.00000 100 -12.8993 2.00000 101 -12.6439 2.00000 102 -12.5529 2.00000 103 -12.4069 2.00000 104 -12.3585 2.00000 105 -12.2387 2.00000 106 -12.2217 2.00000 107 -12.1938 2.00000 108 -12.0459 2.00000 109 -11.8764 2.00000 110 -11.8582 2.00000 111 -11.7575 2.00000 112 -11.6630 2.00000 113 -11.6300 2.00000 114 -11.5256 2.00000 115 -11.5241 2.00000 116 -11.3271 2.00000 117 -11.3210 2.00000 118 -11.1913 2.00000 119 -11.1045 2.00000 120 -11.0640 2.00000 121 -10.9344 2.00000 122 -10.9099 2.00000 123 -10.9085 2.00000 124 -10.8495 2.00000 125 -10.7962 2.00000 126 -10.7911 2.00000 127 -10.7411 2.00000 128 -10.6548 2.00000 129 -10.5748 2.00000 130 -10.5658 2.00000 131 -10.4402 2.00000 132 -10.4074 2.00000 133 -10.3716 2.00000 134 -10.1675 2.00000 135 -10.1536 2.00000 136 -10.0915 2.00000 137 -10.0843 2.00000 138 -10.0462 2.00000 139 -9.9650 2.00000 140 -9.9151 2.00000 141 -9.7136 2.00000 142 -9.6803 2.00000 143 -9.5627 2.00000 144 -9.4219 2.00000 145 -9.4092 2.00000 146 -9.3516 2.00000 147 -9.3261 2.00000 148 -9.2775 2.00000 149 -9.1421 2.00000 150 -9.0406 2.00000 151 -8.9857 2.00000 152 -8.9527 2.00000 153 -8.8892 2.00000 154 -8.6791 2.00000 155 -8.4480 2.00000 156 -8.4107 2.00000 157 -8.3704 2.00000 158 -8.3020 2.00000 159 -8.2124 2.00000 160 -8.1663 2.00000 161 -7.9926 2.00000 162 -7.9904 2.00000 163 -7.9642 2.00000 164 -7.9588 2.00000 165 -7.9184 2.00000 166 -7.8408 2.00000 167 -7.7702 2.00000 168 -7.7632 2.00000 169 -7.7321 2.00000 170 -7.6471 2.00000 171 -7.6406 2.00000 172 -7.5704 2.00000 173 -7.4951 2.00000 174 -7.4874 2.00000 175 -7.4731 2.00000 176 -7.4084 2.00000 177 -7.3900 2.00000 178 -7.2824 2.00000 179 -7.2346 2.00000 180 -7.2150 2.00000 181 -7.1719 2.00000 182 -7.1532 2.00000 183 -7.1191 2.00000 184 -7.0818 2.00000 185 -7.0555 2.00000 186 -7.0460 2.00000 187 -7.0245 2.00000 188 -6.9388 2.00000 189 -6.9361 2.00000 190 -6.8850 2.00000 191 -6.8834 2.00000 192 -6.8215 2.00000 193 -6.8186 2.00000 194 -6.7161 2.00000 195 -6.7145 2.00000 196 -6.6874 2.00000 197 -6.6653 2.00000 198 -6.5286 2.00000 199 -6.4430 2.00000 200 -6.4146 2.00000 201 -6.3561 2.00000 202 -6.3032 2.00000 203 -6.2749 2.00000 204 -6.2197 2.00000 205 -6.1868 2.00000 206 -6.1453 2.00000 207 -6.1102 2.00000 208 -6.0761 2.00000 209 -6.0495 2.00000 210 -6.0478 2.00000 211 -6.0270 2.00000 212 -6.0257 2.00000 213 -6.0141 2.00000 214 -6.0013 2.00000 215 -5.9888 2.00000 216 -5.9877 2.00000 217 -5.9713 2.00000 218 -5.9551 2.00000 219 -5.9127 2.00000 220 -5.9122 2.00000 221 -5.8655 2.00000 222 -5.8584 2.00000 223 -5.8517 2.00000 224 -5.8076 2.00000 225 -5.7958 2.00000 226 -5.7778 2.00000 227 -5.7608 2.00000 228 -5.7479 2.00000 229 -5.6994 2.00000 230 -5.6852 2.00000 231 -5.6772 2.00000 232 -5.6283 2.00000 233 -5.6148 2.00000 234 -5.5028 2.00000 235 -5.4937 2.00000 236 -5.4633 2.00000 237 -5.4054 2.00000 238 -5.3424 2.00000 239 -5.2828 2.00000 240 -5.2738 2.00000 241 -5.2023 2.00000 242 -5.1982 2.00000 243 -5.1721 2.00000 244 -5.1573 2.00000 245 -5.1546 2.00000 246 -5.1191 2.00000 247 -5.1186 2.00000 248 -5.1030 2.00000 249 -5.0814 2.00000 250 -5.0511 2.00000 251 -5.0494 2.00000 252 -5.0155 2.00000 253 -5.0138 2.00000 254 -4.9612 2.00000 255 -4.9251 2.00000 256 -4.9181 2.00000 257 -4.8808 2.00000 258 -4.8763 2.00000 259 -4.8217 2.00000 260 -4.7955 2.00000 261 -4.7728 2.00000 262 -4.7473 2.00000 263 -4.7294 2.00000 264 -4.7081 2.00000 265 -4.6876 2.00000 266 -4.5729 2.00000 267 -4.4544 2.00000 268 -4.3123 2.00000 269 -3.8755 2.00000 270 -3.7107 2.00000 271 -3.6439 2.00000 272 -3.5051 2.00000 273 -3.1659 2.00000 274 -3.1066 2.00000 275 -3.1050 2.00000 276 -3.0819 2.00000 277 -3.0083 2.00000 278 -2.9352 2.00000 279 -2.9332 2.00000 280 -2.9097 2.00000 281 -0.0679 0.00000 282 -0.0384 0.00000 283 0.5461 0.00000 284 0.7217 0.00000 285 0.7528 0.00000 286 0.9035 0.00000 287 0.9280 0.00000 288 1.2250 0.00000 289 1.6212 0.00000 290 1.7093 0.00000 291 1.7300 0.00000 292 1.7756 0.00000 293 1.8692 0.00000 294 1.8981 0.00000 295 1.9842 0.00000 296 2.0837 0.00000 297 2.1253 0.00000 298 2.1483 0.00000 299 2.2323 0.00000 300 2.3513 0.00000 301 2.3750 0.00000 302 2.4284 0.00000 303 2.5160 0.00000 304 2.5643 0.00000 305 2.5886 0.00000 306 2.6368 0.00000 307 2.6918 0.00000 308 2.6992 0.00000 309 2.7771 0.00000 310 2.8001 0.00000 311 2.8362 0.00000 312 2.8951 0.00000 313 2.9233 0.00000 314 3.0016 0.00000 315 3.0343 0.00000 316 3.0939 0.00000 317 3.1715 0.00000 318 3.1763 0.00000 319 3.2199 0.00000 320 3.2358 0.00000 321 3.2373 0.00000 322 3.2569 0.00000 323 3.2837 0.00000 324 3.3617 0.00000 325 3.3985 0.00000 326 3.4305 0.00000 327 3.4631 0.00000 328 3.4845 0.00000 329 3.5348 0.00000 330 3.5902 0.00000 331 3.6052 0.00000 332 3.6504 0.00000 333 3.6688 0.00000 334 3.7337 0.00000 335 3.7560 0.00000 336 3.7600 0.00000 337 3.7796 0.00000 338 3.8071 0.00000 339 3.8084 0.00000 340 3.8206 0.00000 341 3.8744 0.00000 342 3.9053 0.00000 343 3.9102 0.00000 344 3.9379 0.00000 345 3.9746 0.00000 346 4.0493 0.00000 347 4.0601 0.00000 348 4.0877 0.00000 349 4.1151 0.00000 350 4.1190 0.00000 351 4.1674 0.00000 352 4.1715 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.522 -1.095 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.095 -1.335 0.000 0.003 -0.002 0.000 0.003 -0.001 0.000 0.000 -18.262 0.000 0.000 -17.962 0.000 0.000 0.001 0.003 0.000 -18.267 0.007 0.000 -17.968 0.007 -0.001 -0.002 0.000 0.007 -18.259 0.000 0.007 -17.960 0.000 0.000 -17.962 0.000 0.000 -17.661 0.000 0.000 0.001 0.003 0.000 -17.968 0.007 0.000 -17.666 0.007 -0.001 -0.001 0.000 0.007 -17.960 0.000 0.007 -17.658 0.000 0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 0.000 0.000 0.002 0.000 -0.000 0.002 0.000 -0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.006 0.001 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.021 0.000 -0.048 0.021 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.195 0.000 -0.223 0.089 0.000 0.190 -0.075 0.000 0.000 -0.009 0.008 0.000 0.000 0.000 3.156 0.000 0.000 -1.142 0.000 0.000 0.056 -0.041 0.000 0.000 0.000 0.047 -0.223 0.000 2.588 0.368 0.000 -0.644 -0.296 0.000 0.000 -0.037 0.005 0.008 -0.021 0.089 0.000 0.368 3.161 0.000 -0.296 -1.129 0.000 0.000 -0.016 -0.026 -0.025 0.000 0.000 -1.142 0.000 0.000 1.140 0.000 0.000 -0.049 0.033 0.000 0.000 0.000 -0.048 0.190 0.000 -0.644 -0.296 0.000 0.708 0.225 0.000 0.000 0.028 -0.003 -0.007 0.021 -0.075 0.000 -0.296 -1.129 0.000 0.225 1.107 0.000 0.000 0.013 0.020 0.024 0.000 0.000 0.056 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.041 0.000 0.000 0.033 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.009 0.000 -0.037 -0.016 0.000 0.028 0.013 0.000 0.000 0.005 -0.001 -0.001 -0.004 0.008 0.000 0.005 -0.026 0.000 -0.003 0.020 0.000 0.000 -0.001 0.002 0.001 -0.001 0.000 0.000 0.008 -0.025 0.000 -0.007 0.024 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130460 Edisp (eV): -9.53197 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127399.79122126739.78982************ 0.00000 -0.00000 713.47169 Hartree136411.48556136430.78017************ 0.00000 -0.00000 442.28261 E(xc) -2505.63085 -2509.45299 -2506.61298 0.00000 0.00000 2.14871 Local ************************254708.34533 0.00000 -0.00000 -1105.62481 n-local -683.16484 -691.91231 -680.62654 -0.00000 -0.00000 -2.82291 augment 154.53383 170.05427 155.93177 -0.00000 0.00000 -2.65507 Kinetic 10156.73101 10374.56704 10177.88619 -0.00000 -0.00000 -47.21876 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.72589 -11.19256 -8.36235 -0.00000 0.00000 0.40511 ------------------------------------------------------------------------------------- Total -5.60812 -5.57714 -3.45335 0.00000 0.00000 -0.01342 in kB -2.33135 -2.31847 -1.43559 0.00000 0.00000 -0.00558 external pressure = -2.03 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.602E+02 -.632E-11 0.134E+04 0.597E+02 0.129E-12 -.134E+04 0.583E+00 0.000E+00 -.137E+01 0.942E-03 0.295E-11 -.232E-02 -.521E+02 -.671E-11 0.874E+03 0.515E+02 0.317E-12 -.871E+03 0.561E+00 0.000E+00 -.319E+01 0.163E-03 0.367E-11 -.734E-03 0.861E+02 -.659E+02 0.665E+03 -.863E+02 0.654E+02 -.662E+03 0.108E+00 0.439E+00 -.239E+01 -.763E-03 0.961E-03 0.126E-03 0.861E+02 0.659E+02 0.665E+03 -.863E+02 -.654E+02 -.662E+03 0.108E+00 -.439E+00 -.239E+01 -.763E-03 -.961E-03 0.126E-03 -.818E+02 0.687E-12 0.775E+03 0.815E+02 -.875E-13 -.774E+03 0.322E+00 0.000E+00 -.619E+00 0.140E-03 -.233E-11 -.101E-02 -.612E+02 -.320E-11 0.134E+04 0.599E+02 -.853E-13 -.134E+04 0.131E+01 0.000E+00 -.254E+01 -.465E-03 -.315E-11 0.238E-03 -.594E+01 -.439E+02 0.135E+04 0.708E+01 0.444E+02 -.135E+04 -.106E+01 -.447E+00 -.307E+01 0.294E-03 0.370E-04 -.612E-03 -.594E+01 0.439E+02 0.135E+04 0.708E+01 -.444E+02 -.135E+04 -.106E+01 0.447E+00 -.307E+01 0.294E-03 -.370E-04 -.612E-03 -.447E+01 0.211E+02 0.230E+03 0.418E+01 -.204E+02 -.229E+03 0.293E+00 -.648E+00 -.108E+01 0.790E-05 0.872E-04 -.818E-04 -.447E+01 -.211E+02 0.230E+03 0.418E+01 0.204E+02 -.229E+03 0.293E+00 0.648E+00 -.108E+01 0.790E-05 -.872E-04 -.818E-04 -.142E+02 0.605E+01 -.130E+03 0.141E+02 -.543E+01 0.132E+03 0.787E-01 -.607E+00 -.189E+01 -.484E-04 0.483E-04 -.345E-03 -.142E+02 -.605E+01 -.130E+03 0.141E+02 0.543E+01 0.132E+03 0.787E-01 0.607E+00 -.189E+01 -.484E-04 -.483E-04 -.345E-03 0.113E+02 -.115E-12 -.151E+03 -.117E+02 0.129E-11 0.153E+03 0.317E+00 0.000E+00 -.152E+01 0.115E-03 0.131E-13 -.150E-03 0.551E+01 0.125E-11 -.135E+03 -.512E+01 0.281E-12 0.136E+03 -.388E+00 0.000E+00 -.117E+01 -.575E-04 0.766E-13 -.135E-03 -.757E+00 0.202E+02 -.151E+03 0.495E+00 -.200E+02 0.153E+03 0.252E+00 -.162E+00 -.187E+01 0.167E-03 0.696E-04 -.152E-03 -.757E+00 -.202E+02 -.151E+03 0.495E+00 0.200E+02 0.153E+03 0.252E+00 0.162E+00 -.187E+01 0.167E-03 -.696E-04 -.152E-03 0.625E+01 0.266E+02 0.791E+02 -.647E+01 -.286E+02 -.750E+02 0.217E+00 0.205E+01 -.414E+01 0.117E-02 -.164E-02 0.633E-03 0.625E+01 -.266E+02 0.791E+02 -.647E+01 0.286E+02 -.750E+02 0.217E+00 -.205E+01 -.414E+01 0.117E-02 0.164E-02 0.633E-03 -.314E+01 0.131E+02 0.109E+03 0.446E+01 -.137E+02 -.109E+03 -.132E+01 0.684E+00 -.539E+00 0.383E-03 0.181E-03 -.898E-03 -.314E+01 -.131E+02 0.109E+03 0.446E+01 0.137E+02 -.109E+03 -.132E+01 -.684E+00 -.539E+00 0.383E-03 -.181E-03 -.898E-03 0.225E+02 0.436E+02 -.858E+03 -.209E+02 -.440E+02 0.865E+03 -.162E+01 0.466E+00 -.687E+01 0.213E-03 0.705E-03 0.110E-02 0.225E+02 -.436E+02 -.858E+03 -.209E+02 0.440E+02 0.865E+03 -.162E+01 -.466E+00 -.687E+01 0.213E-03 -.705E-03 0.110E-02 -.863E+01 0.158E+02 -.845E+03 0.944E+01 -.145E+02 0.853E+03 -.837E+00 -.125E+01 -.780E+01 -.605E-03 -.769E-03 0.141E-03 -.863E+01 -.158E+02 -.845E+03 0.944E+01 0.145E+02 0.853E+03 -.837E+00 0.125E+01 -.780E+01 -.605E-03 0.769E-03 0.141E-03 0.114E+02 0.480E-11 0.865E+03 -.113E+02 0.125E-12 -.865E+03 -.157E+00 0.000E+00 0.111E+00 0.383E-03 0.287E-11 0.901E-03 -.620E+02 0.271E-11 0.287E+03 0.621E+02 0.476E-12 -.287E+03 -.104E+00 0.000E+00 -.791E+00 0.174E-02 0.149E-11 0.316E-03 -.491E+02 -.546E+02 0.622E+03 0.495E+02 0.549E+02 -.622E+03 -.338E+00 -.222E+00 -.698E+00 -.982E-03 0.693E-03 0.132E-03 -.491E+02 0.546E+02 0.622E+03 0.495E+02 -.549E+02 -.622E+03 -.338E+00 0.222E+00 -.698E+00 -.982E-03 -.693E-03 0.132E-03 0.130E+02 -.124E-11 0.100E+04 -.124E+02 -.941E-13 -.100E+04 -.619E+00 0.000E+00 0.574E+00 -.168E-02 -.164E-11 0.205E-02 0.285E+02 -.128E-11 0.110E+04 -.290E+02 -.715E-13 -.110E+04 0.562E+00 0.000E+00 0.637E+00 -.110E-03 -.387E-11 -.113E-03 0.487E+02 -.322E+02 0.110E+04 -.493E+02 0.326E+02 -.110E+04 0.534E+00 -.404E+00 0.102E+01 -.536E-03 -.811E-03 0.511E-03 0.487E+02 0.322E+02 0.110E+04 -.493E+02 -.326E+02 -.110E+04 0.534E+00 0.404E+00 0.102E+01 -.536E-03 0.811E-03 0.511E-03 -.148E+03 -.131E+03 -.143E+03 0.174E+03 0.159E+03 0.162E+03 -.265E+02 -.278E+02 -.184E+02 0.623E-03 -.601E-03 -.221E-02 -.148E+03 0.131E+03 -.143E+03 0.174E+03 -.159E+03 0.162E+03 -.265E+02 0.278E+02 -.184E+02 0.623E-03 0.601E-03 -.221E-02 -.129E+03 0.244E+03 -.303E+02 0.156E+03 -.280E+03 0.361E+02 -.273E+02 0.357E+02 -.586E+01 -.185E-02 0.193E-02 -.109E-02 -.129E+03 -.244E+03 -.303E+02 0.156E+03 0.280E+03 0.361E+02 -.273E+02 -.357E+02 -.586E+01 -.185E-02 -.193E-02 -.109E-02 0.234E+03 0.659E+02 -.131E+03 -.276E+03 -.729E+02 0.147E+03 0.424E+02 0.691E+01 -.161E+02 0.305E-02 -.193E-02 0.169E-02 0.234E+03 -.659E+02 -.131E+03 -.276E+03 0.729E+02 0.147E+03 0.424E+02 -.691E+01 -.161E+02 0.305E-02 0.193E-02 0.169E-02 -.878E+02 -.200E+03 -.837E+02 0.102E+03 0.238E+03 0.952E+02 -.139E+02 -.382E+02 -.115E+02 0.171E-02 0.414E-03 0.163E-02 -.878E+02 0.200E+03 -.837E+02 0.102E+03 -.238E+03 0.952E+02 -.139E+02 0.382E+02 -.115E+02 0.171E-02 -.414E-03 0.163E-02 -.522E+02 0.216E+03 -.550E+02 0.587E+02 -.256E+03 0.659E+02 -.647E+01 0.404E+02 -.110E+02 -.171E-02 -.132E-02 -.331E-02 -.522E+02 -.216E+03 -.550E+02 0.587E+02 0.256E+03 0.659E+02 -.647E+01 -.404E+02 -.110E+02 -.171E-02 0.132E-02 -.331E-02 0.198E+03 -.408E+02 0.107E+02 -.235E+03 0.536E+02 -.361E+01 0.371E+02 -.128E+02 -.715E+01 -.115E-02 0.490E-02 0.137E-02 0.198E+03 0.408E+02 0.107E+02 -.235E+03 -.536E+02 -.361E+01 0.371E+02 0.128E+02 -.715E+01 -.115E-02 -.490E-02 0.137E-02 0.174E+02 -.181E+02 0.611E+03 -.228E+02 0.284E+02 -.644E+03 0.535E+01 -.103E+02 0.329E+02 0.354E-02 -.442E-02 -.296E-02 0.174E+02 0.181E+02 0.611E+03 -.228E+02 -.284E+02 -.644E+03 0.535E+01 0.103E+02 0.329E+02 0.354E-02 0.442E-02 -.296E-02 -.697E+02 0.169E+02 0.654E+03 0.777E+02 -.156E+02 -.695E+03 -.799E+01 -.124E+01 0.413E+02 0.135E-02 -.640E-04 -.518E-03 -.697E+02 -.169E+02 0.654E+03 0.777E+02 0.156E+02 -.695E+03 -.799E+01 0.124E+01 0.413E+02 0.135E-02 0.640E-04 -.518E-03 0.127E+03 -.116E-11 -.170E+03 -.907E+02 0.119E-11 0.185E+03 -.367E+02 0.000E+00 -.150E+02 -.352E-02 -.257E-13 0.167E-02 -.371E+02 0.426E+02 0.631E+03 0.597E+02 -.255E+02 -.638E+03 -.225E+02 -.171E+02 0.616E+01 0.390E-02 -.449E-03 -.240E-02 -.371E+02 -.426E+02 0.631E+03 0.597E+02 0.255E+02 -.638E+03 -.225E+02 0.171E+02 0.616E+01 0.390E-02 0.449E-03 -.240E-02 -.188E+03 -.113E+03 -.224E+03 0.211E+03 0.110E+03 0.261E+03 -.227E+02 0.234E+01 -.365E+02 -.168E-03 -.134E-03 -.402E-03 -.188E+03 0.113E+03 -.224E+03 0.211E+03 -.110E+03 0.261E+03 -.227E+02 -.234E+01 -.365E+02 -.168E-03 0.134E-03 -.402E-03 -.155E+02 0.158E+03 -.307E+03 -.137E+02 -.151E+03 0.332E+03 0.292E+02 -.680E+01 -.249E+02 0.621E-02 0.935E-03 0.134E-02 -.155E+02 -.158E+03 -.307E+03 -.137E+02 0.151E+03 0.332E+03 0.292E+02 0.680E+01 -.249E+02 0.621E-02 -.935E-03 0.134E-02 0.486E+02 0.675E+02 0.539E+03 -.588E+02 -.427E+02 -.555E+03 0.102E+02 -.248E+02 0.160E+02 -.130E-02 0.102E-02 -.411E-03 0.486E+02 -.675E+02 0.539E+03 -.588E+02 0.427E+02 -.555E+03 0.102E+02 0.248E+02 0.160E+02 -.130E-02 -.102E-02 -.411E-03 0.721E+02 -.250E+03 -.646E+03 -.821E+02 0.284E+03 0.634E+03 0.100E+02 -.343E+02 0.119E+02 0.378E-03 -.781E-03 0.186E-02 0.721E+02 0.250E+03 -.646E+03 -.821E+02 -.284E+03 0.634E+03 0.100E+02 0.343E+02 0.119E+02 0.378E-03 0.781E-03 0.186E-02 0.134E+03 0.287E+03 -.751E+03 -.150E+03 -.321E+03 0.745E+03 0.161E+02 0.336E+02 0.597E+01 -.662E-03 -.205E-02 0.289E-02 0.134E+03 -.287E+03 -.751E+03 -.150E+03 0.321E+03 0.745E+03 0.161E+02 -.336E+02 0.597E+01 -.662E-03 0.205E-02 0.289E-02 -.263E+03 0.221E+02 -.655E+03 0.300E+03 -.171E+02 0.642E+03 -.361E+02 -.495E+01 0.133E+02 0.164E-03 0.250E-02 0.313E-02 -.263E+03 -.221E+02 -.655E+03 0.300E+03 0.171E+02 0.642E+03 -.361E+02 0.495E+01 0.133E+02 0.164E-03 -.250E-02 0.313E-02 0.188E+03 -.196E+03 -.718E+03 -.209E+03 0.223E+03 0.710E+03 0.211E+02 -.277E+02 0.856E+01 0.671E-03 0.898E-03 0.715E-05 0.188E+03 0.196E+03 -.718E+03 -.209E+03 -.223E+03 0.710E+03 0.211E+02 0.277E+02 0.856E+01 0.671E-03 -.898E-03 0.715E-05 0.130E+03 0.220E+03 -.657E+03 -.147E+03 -.247E+03 0.646E+03 0.168E+02 0.264E+02 0.112E+02 -.466E-03 -.438E-03 -.666E-03 0.130E+03 -.220E+03 -.657E+03 -.147E+03 0.247E+03 0.646E+03 0.168E+02 -.264E+02 0.112E+02 -.466E-03 0.438E-03 -.666E-03 -.280E+03 0.573E+02 -.751E+03 0.320E+03 -.647E+02 0.746E+03 -.402E+02 0.747E+01 0.476E+01 0.480E-03 -.342E-02 0.552E-03 -.280E+03 -.573E+02 -.751E+03 0.320E+03 0.647E+02 0.746E+03 -.402E+02 -.747E+01 0.476E+01 0.480E-03 0.342E-02 0.552E-03 0.194E+01 0.487E+02 -.125E+04 0.244E+01 -.472E+02 0.131E+04 -.440E+01 -.144E+01 -.531E+02 -.693E-03 0.205E-02 -.295E-02 0.194E+01 -.487E+02 -.125E+04 0.244E+01 0.472E+02 0.131E+04 -.440E+01 0.144E+01 -.531E+02 -.693E-03 -.205E-02 -.295E-02 0.350E+02 0.206E+02 -.125E+04 -.427E+02 -.214E+02 0.130E+04 0.773E+01 0.889E+00 -.536E+02 -.920E-03 -.368E-02 0.128E-02 0.350E+02 -.206E+02 -.125E+04 -.427E+02 0.214E+02 0.130E+04 0.773E+01 -.889E+00 -.536E+02 -.920E-03 0.368E-02 0.128E-02 -.126E+03 0.466E-11 -.583E+03 0.949E+02 0.704E-12 0.565E+03 0.315E+02 0.000E+00 0.179E+02 0.283E-02 -.229E-11 -.852E-02 0.138E+03 0.204E-11 -.260E+03 -.103E+03 0.145E-12 0.268E+03 -.356E+02 0.000E+00 -.827E+01 0.741E-03 -.142E-11 0.359E-03 -.148E+03 0.234E-12 -.569E+03 0.118E+03 0.932E-11 0.558E+03 0.303E+02 0.000E+00 0.112E+02 -.180E-02 -.274E-12 -.382E-02 -.127E+01 -.646E+02 0.901E+03 -.689E+01 0.970E+02 -.907E+03 0.817E+01 -.324E+02 0.576E+01 -.159E-02 -.325E-03 -.185E-02 -.127E+01 0.646E+02 0.901E+03 -.689E+01 -.970E+02 -.907E+03 0.817E+01 0.324E+02 0.576E+01 -.159E-02 0.325E-03 -.185E-02 0.122E+03 -.130E+03 -.567E+03 -.121E+03 0.129E+03 0.528E+03 -.112E+01 0.108E+01 0.383E+02 -.118E-02 -.758E-03 -.457E-03 0.122E+03 0.130E+03 -.567E+03 -.121E+03 -.129E+03 0.528E+03 -.112E+01 -.108E+01 0.383E+02 -.118E-02 0.758E-03 -.457E-03 0.100E+03 0.165E+03 -.547E+03 -.108E+03 -.166E+03 0.512E+03 0.811E+01 0.109E+01 0.352E+02 -.106E-02 0.560E-03 0.233E-02 0.100E+03 -.165E+03 -.547E+03 -.108E+03 0.166E+03 0.512E+03 0.811E+01 -.109E+01 0.352E+02 -.106E-02 -.560E-03 0.233E-02 0.155E+02 0.621E+01 0.861E+03 0.531E+01 0.358E+01 -.837E+03 -.208E+02 -.978E+01 -.241E+02 -.110E-02 0.547E-03 0.359E-02 0.155E+02 -.621E+01 0.861E+03 0.531E+01 -.358E+01 -.837E+03 -.208E+02 0.978E+01 -.241E+02 -.110E-02 -.547E-03 0.359E-02 0.613E+02 -.120E-11 0.273E+03 -.384E+02 -.152E-12 -.241E+03 -.229E+02 0.000E+00 -.320E+02 -.351E-02 -.117E-11 0.803E-03 -.136E+03 0.133E-11 -.951E+03 0.141E+03 0.214E-11 0.911E+03 -.557E+01 0.000E+00 0.394E+02 -.191E-01 0.150E-11 -.553E-02 0.422E+02 -.398E-13 0.868E+02 -.442E+02 0.140E-12 -.951E+02 0.194E+01 0.000E+00 0.827E+01 -.242E-03 0.147E-12 0.105E-04 0.890E+02 0.417E-12 -.939E+02 -.961E+02 0.252E-12 0.986E+02 0.703E+01 0.000E+00 -.474E+01 -.834E-05 -.932E-13 -.350E-04 0.539E+02 0.927E+01 0.149E+03 -.598E+02 -.941E+01 -.153E+03 0.583E+01 0.121E+00 0.370E+01 0.168E-04 0.680E-04 -.243E-03 0.539E+02 -.927E+01 0.149E+03 -.598E+02 0.941E+01 -.153E+03 0.583E+01 -.121E+00 0.370E+01 0.168E-04 -.680E-04 -.243E-03 -.101E+01 0.527E+02 0.311E+02 0.819E+00 -.579E+02 -.259E+02 0.163E+00 0.521E+01 -.520E+01 0.222E-03 0.265E-04 -.136E-03 -.101E+01 -.527E+02 0.311E+02 0.819E+00 0.579E+02 -.259E+02 0.163E+00 -.521E+01 -.520E+01 0.222E-03 -.265E-04 -.136E-03 -.416E+02 -.661E+01 0.732E+02 0.443E+02 0.494E+01 -.808E+02 -.269E+01 0.171E+01 0.758E+01 -.133E-04 -.121E-04 -.122E-03 -.416E+02 0.661E+01 0.732E+02 0.443E+02 -.494E+01 -.808E+02 -.269E+01 -.171E+01 0.758E+01 -.133E-04 0.121E-04 -.122E-03 0.203E+02 -.447E+02 -.192E+02 -.273E+02 0.481E+02 0.187E+02 0.706E+01 -.340E+01 0.483E+00 -.157E-04 0.232E-04 -.119E-03 0.203E+02 0.447E+02 -.192E+02 -.273E+02 -.481E+02 0.187E+02 0.706E+01 0.340E+01 0.483E+00 -.157E-04 -.232E-04 -.119E-03 -.622E+02 0.262E+02 -.695E+02 0.699E+02 -.251E+02 0.715E+02 -.770E+01 -.113E+01 -.202E+01 0.947E-05 0.259E-04 -.477E-04 -.622E+02 -.262E+02 -.695E+02 0.699E+02 0.251E+02 0.715E+02 -.770E+01 0.113E+01 -.202E+01 0.947E-05 -.259E-04 -.477E-04 -.596E+01 0.506E+02 0.536E+02 0.548E+01 -.543E+02 -.610E+02 0.502E+00 0.371E+01 0.737E+01 0.405E-03 -.151E-04 -.907E-04 -.596E+01 -.506E+02 0.536E+02 0.548E+01 0.543E+02 -.610E+02 0.502E+00 -.371E+01 0.737E+01 0.405E-03 0.151E-04 -.907E-04 0.839E+01 0.886E+02 0.974E+02 -.844E+01 -.966E+02 -.987E+02 0.643E-01 0.788E+01 0.132E+01 -.680E-04 0.878E-04 -.371E-04 0.839E+01 -.886E+02 0.974E+02 -.844E+01 0.966E+02 -.987E+02 0.643E-01 -.788E+01 0.132E+01 -.680E-04 -.878E-04 -.371E-04 -.153E+02 0.256E+01 0.138E+02 0.188E+02 -.133E+01 -.774E+01 -.349E+01 -.124E+01 -.599E+01 -.978E-04 0.191E-03 -.275E-04 -.153E+02 -.256E+01 0.138E+02 0.188E+02 0.133E+01 -.774E+01 -.349E+01 0.124E+01 -.599E+01 -.978E-04 -.191E-03 -.275E-04 -.364E+02 0.669E-12 -.217E+03 0.374E+02 0.120E-12 0.226E+03 -.918E+00 0.000E+00 -.848E+01 0.201E-03 -.253E-12 -.122E-03 -.929E+02 -.155E-12 -.524E+02 0.101E+03 0.132E-12 0.488E+02 -.771E+01 0.000E+00 0.366E+01 -.182E-03 -.200E-12 -.373E-03 0.441E+02 -.127E-12 0.525E+02 -.469E+02 -.142E-13 -.601E+02 0.280E+01 0.000E+00 0.760E+01 -.134E-03 -.284E-12 -.154E-03 -.392E+02 0.441E-12 -.180E+03 0.401E+02 0.136E-11 0.187E+03 -.776E+00 0.000E+00 -.696E+01 -.513E-03 0.231E-13 0.157E-04 0.931E+02 -.949E-12 -.116E+03 -.998E+02 -.476E-14 0.121E+03 0.663E+01 0.000E+00 -.526E+01 0.351E-04 -.229E-12 -.109E-03 -.106E+03 -.434E-12 -.562E+02 0.114E+03 0.770E-12 0.527E+02 -.775E+01 0.000E+00 0.350E+01 -.151E-03 -.850E-13 -.323E-03 -.506E+02 0.220E+02 0.968E+02 0.557E+02 -.244E+02 -.930E+02 -.508E+01 0.235E+01 -.381E+01 0.111E-04 -.121E-03 0.191E-05 -.506E+02 -.220E+02 0.968E+02 0.557E+02 0.244E+02 -.930E+02 -.508E+01 -.235E+01 -.381E+01 0.111E-04 0.121E-03 0.191E-05 0.201E+02 0.491E+02 0.193E+03 -.222E+02 -.552E+02 -.197E+03 0.210E+01 0.611E+01 0.398E+01 -.520E-04 0.526E-04 -.424E-04 0.201E+02 -.491E+02 0.193E+03 -.222E+02 0.552E+02 -.197E+03 0.210E+01 -.611E+01 0.398E+01 -.520E-04 -.526E-04 -.424E-04 0.626E+02 -.193E+02 -.164E+03 -.693E+02 0.175E+02 0.168E+03 0.670E+01 0.190E+01 -.427E+01 0.358E-04 -.158E-04 -.201E-03 0.626E+02 0.193E+02 -.164E+03 -.693E+02 -.175E+02 0.168E+03 0.670E+01 -.190E+01 -.427E+01 0.358E-04 0.158E-04 -.201E-03 -.920E+01 -.469E+02 -.163E+03 0.149E+02 0.504E+02 0.167E+03 -.570E+01 -.345E+01 -.395E+01 0.593E-05 -.315E-04 -.893E-04 -.920E+01 0.469E+02 -.163E+03 0.149E+02 -.504E+02 0.167E+03 -.570E+01 0.345E+01 -.395E+01 0.593E-05 0.315E-04 -.893E-04 0.430E+02 0.150E+02 -.192E+03 -.474E+02 -.123E+02 0.198E+03 0.440E+01 -.268E+01 -.638E+01 0.417E-04 -.843E-04 -.655E-04 0.430E+02 -.150E+02 -.192E+03 -.474E+02 0.123E+02 0.198E+03 0.440E+01 0.268E+01 -.638E+01 0.417E-04 0.843E-04 -.655E-04 -.116E+02 0.500E+02 -.132E+03 0.172E+02 -.531E+02 0.134E+03 -.558E+01 0.318E+01 -.206E+01 -.226E-04 -.345E-04 0.607E-04 -.116E+02 -.500E+02 -.132E+03 0.172E+02 0.531E+02 0.134E+03 -.558E+01 -.318E+01 -.206E+01 -.226E-04 0.345E-04 0.607E-04 0.177E+02 0.696E+02 0.167E+03 -.190E+02 -.772E+02 -.169E+03 0.127E+01 0.756E+01 0.168E+01 -.954E-04 -.743E-04 0.129E-03 0.177E+02 -.696E+02 0.167E+03 -.190E+02 0.772E+02 -.169E+03 0.127E+01 -.756E+01 0.168E+01 -.954E-04 0.743E-04 0.129E-03 0.456E+02 -.367E+02 0.198E+03 -.500E+02 0.416E+02 -.202E+03 0.438E+01 -.488E+01 0.437E+01 -.128E-03 0.535E-04 0.795E-04 0.456E+02 0.367E+02 0.198E+03 -.500E+02 -.416E+02 -.202E+03 0.438E+01 0.488E+01 0.437E+01 -.128E-03 -.535E-04 0.795E-04 -.170E+02 -.476E-12 0.146E+03 0.198E+02 -.191E-13 -.153E+03 -.277E+01 0.000E+00 0.677E+01 -.143E-03 -.252E-12 -.241E-03 0.660E+02 -.616E-12 -.204E+03 -.737E+02 0.221E-12 0.208E+03 0.764E+01 0.000E+00 -.366E+01 -.583E-03 0.355E-12 -.664E-03 0.848E+02 -.159E-12 0.518E+02 -.930E+02 -.261E-13 -.524E+02 0.822E+01 0.000E+00 0.560E+00 0.384E-05 -.254E-12 0.286E-04 -.791E+02 0.177E-13 -.212E+03 0.853E+02 0.998E-13 0.218E+03 -.616E+01 0.000E+00 -.586E+01 -.491E-03 0.301E-12 0.567E-03 ----------------------------------------------------------------------------------------------- 0.669E+02 -.604E-10 0.128E+03 0.938E-12 -.258E-12 0.114E-11 -.669E+02 0.000E+00 -.128E+03 -.983E-02 0.379E-10 -.133E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.95641 8.02780 1.52460 0.006632 0.000000 0.000093 4.46444 8.02780 4.07001 0.000399 0.000000 -0.001498 5.58295 13.20689 4.57602 0.003113 -0.001420 0.004797 5.58295 2.84871 4.57602 0.003113 0.001420 0.004797 0.01809 0.00000 4.20006 -0.000869 0.000000 0.001115 3.40445 0.00000 1.34821 0.002030 0.000000 0.000229 2.87340 4.95032 2.17942 -0.001137 0.000900 0.000314 2.87340 11.10528 2.17942 -0.001137 -0.000900 0.000314 8.87474 12.17404 3.26050 0.002290 -0.009953 -0.006776 8.87474 3.88156 3.26050 0.002290 0.009953 -0.006776 1.40302 12.19896 7.98390 0.000568 0.001457 -0.000375 1.40302 3.85664 7.98390 0.000568 -0.001457 -0.000375 8.39279 0.00000 8.22733 -0.000352 0.000000 0.000223 3.45715 8.02780 7.96356 0.002558 0.000000 -0.002681 6.17664 11.78472 8.21069 0.002654 0.001538 0.000624 6.17664 4.27088 8.21069 0.002654 -0.001538 0.000624 8.53670 13.35022 6.15826 -0.005651 -0.012793 0.019215 8.53670 2.70538 6.15826 -0.005651 0.012793 0.019215 3.79042 10.75150 5.93743 -0.011943 -0.006703 0.001661 3.79042 5.30410 5.93743 -0.011943 0.006703 0.001661 8.52316 13.28617 9.90473 -0.019595 0.002069 0.004493 8.52316 2.76943 9.90473 -0.019595 -0.002069 0.004493 3.57389 10.75693 9.81400 -0.004103 0.008217 -0.012424 3.57389 5.29867 9.81400 -0.004103 -0.008217 -0.012424 1.38236 8.02780 2.77472 -0.000950 0.000000 -0.002553 7.56544 8.02780 4.89738 0.002262 0.000000 -0.004884 2.75844 14.11718 3.69296 -0.001483 0.001038 -0.000537 2.75844 1.93842 3.69296 -0.001483 -0.001038 -0.000537 6.44432 0.00000 2.01397 -0.004556 0.000000 0.006056 0.40100 0.00000 1.01665 0.000397 0.000000 0.005982 5.69069 5.71498 1.17248 -0.000637 -0.000546 -0.001107 5.69069 10.34062 1.17248 -0.000637 0.000546 -0.001107 4.77354 11.63546 6.59936 0.009420 0.009767 0.007194 4.77354 4.42014 6.59936 0.009420 -0.009767 0.007194 9.50640 12.28364 6.44705 0.014582 -0.010550 0.003732 9.50640 3.77196 6.44705 0.014582 0.010550 0.003732 7.19870 13.04285 6.66577 0.000373 0.007870 -0.010667 7.19870 3.01275 6.66577 0.000373 -0.007870 -0.010667 9.03187 14.68077 6.61005 -0.005956 0.006737 -0.007939 9.03187 1.37483 6.61005 -0.005956 -0.006737 -0.007939 3.93912 9.35035 6.38638 -0.004344 0.001481 0.002982 3.93912 6.70525 6.38638 -0.004344 -0.001481 0.002982 2.39177 11.24762 6.19343 0.008508 0.000282 -0.003934 2.39177 4.80798 6.19343 0.008508 -0.000282 -0.003934 8.42304 13.47367 4.63089 -0.003606 0.015286 0.004206 8.42304 2.58193 4.63089 -0.003606 -0.015286 0.004206 4.03960 10.78605 4.45879 -0.002331 0.004416 -0.012351 4.03960 5.26955 4.45879 -0.002331 -0.004416 -0.012351 1.46735 8.02780 7.13380 0.001009 0.000000 -0.001858 7.81953 10.47763 3.17729 0.012643 0.009799 -0.006203 7.81953 5.57797 3.17729 0.012643 -0.009799 -0.006203 2.09221 14.03576 7.11154 0.002356 0.000344 -0.000868 2.09221 2.01984 7.11154 0.002356 -0.000344 -0.000868 7.34469 10.12316 7.51657 0.011165 -0.000524 -0.003309 7.34469 5.93244 7.51657 0.011165 0.000524 -0.003309 0.80849 10.99774 4.01153 -0.006871 0.012238 -0.010559 0.80849 5.05786 4.01153 -0.006871 -0.012238 -0.010559 2.98611 11.99293 9.16057 0.009130 -0.009619 0.007694 2.98611 4.06267 9.16057 0.009130 0.009619 0.007694 7.75014 12.06936 9.44060 0.008223 0.005758 0.000004 7.75014 3.98624 9.44060 0.008223 -0.005758 0.000004 0.24629 13.24588 9.21387 0.010111 -0.003608 -0.005415 0.24629 2.80972 9.21387 0.010111 0.003608 -0.005415 7.77335 14.50749 9.37505 0.002708 -0.003143 -0.001751 7.77335 1.54811 9.37505 0.002708 0.003143 -0.001751 2.85791 9.56784 9.14181 -0.001253 -0.003462 -0.000669 2.85791 6.48776 9.14181 -0.001253 0.003462 -0.000669 5.01098 10.70101 9.42610 -0.000766 0.001384 -0.003225 5.01098 5.35459 9.42610 -0.000766 -0.001384 -0.003225 8.64077 13.33588 11.33908 0.001623 -0.000024 0.006973 8.64077 2.71972 11.33908 0.001623 0.000024 0.006973 3.36561 10.73287 11.23482 -0.002351 -0.001096 0.008822 3.36561 5.32273 11.23482 -0.002351 0.001096 0.008822 5.36186 8.02780 8.66039 -0.001966 0.000000 -0.008560 6.51076 0.00000 7.33224 -0.006134 0.000000 -0.000485 0.74214 0.00000 8.82354 -0.005408 0.000000 -0.017507 0.58089 2.95751 2.00318 -0.001478 0.000051 -0.001176 0.58089 13.09809 2.00318 -0.001478 -0.000051 -0.001176 5.28359 13.61233 8.70914 -0.002882 -0.003129 0.000521 5.28359 2.44327 8.70914 -0.002882 0.003129 0.000521 0.43351 10.39775 8.64029 0.006497 -0.003225 -0.004206 0.43351 5.65785 8.64029 0.006497 0.003225 -0.004206 7.27590 3.11958 2.07910 -0.007010 -0.000082 -0.003175 7.27590 12.93602 2.07910 -0.007010 0.000082 -0.003175 5.32388 0.00000 4.82853 -0.005873 0.000000 -0.000940 0.87066 0.00000 11.40458 -0.006587 0.000000 0.027940 1.22214 8.02780 6.19644 -0.002139 0.000000 0.000082 0.64627 8.02780 7.65376 -0.003852 0.000000 0.002822 6.96493 10.44284 2.64026 -0.005379 -0.003771 -0.005062 6.96493 5.61276 2.64026 -0.005379 0.003771 -0.005062 7.78116 9.76221 3.87328 -0.001730 -0.009307 0.006427 7.78116 6.29339 3.87328 -0.001730 0.009307 0.006427 2.38739 13.84109 6.19986 -0.000731 0.000365 0.003149 2.38739 2.21451 6.19986 -0.000731 -0.000365 0.003149 1.20280 14.45907 7.01502 0.000128 -0.001477 0.000882 1.20280 1.59653 7.01502 0.000128 0.001477 0.000882 8.29741 10.25096 7.73777 -0.008486 -0.004808 0.001971 8.29741 5.80464 7.73777 -0.008486 0.004808 0.001971 7.30803 9.69160 6.64269 0.000046 0.001636 0.000431 7.30803 6.36400 6.64269 0.000046 -0.001636 0.000431 0.80660 10.02495 3.85825 0.000254 -0.012573 -0.000480 0.80660 6.03065 3.85825 0.000254 0.012573 -0.000480 1.32017 11.15440 4.87179 0.006587 0.003485 0.010413 1.32017 4.90120 4.87179 0.006587 -0.003485 0.010413 5.48766 8.02780 9.62348 0.006534 0.000000 -0.006089 6.24370 8.02780 8.25870 -0.003654 0.000000 -0.000255 6.15696 0.00000 6.41779 0.000093 0.000000 0.003783 0.87011 0.00000 9.82482 -0.005218 0.000000 0.006131 5.73805 0.00000 7.92124 0.005176 0.000000 0.000184 1.62645 0.00000 8.42956 0.004652 0.000000 -0.000658 1.33955 2.59880 2.57227 0.001321 -0.001583 0.000966 1.33955 13.45680 2.57227 0.001321 0.001583 0.000966 0.30818 2.14600 1.49141 -0.000737 0.001213 -0.001077 0.30818 13.90960 1.49141 -0.000737 -0.001213 -0.001077 4.49556 13.39334 9.25247 0.003549 0.000165 -0.004976 4.49556 2.66226 9.25247 0.003549 -0.000165 -0.004976 5.99597 14.05045 9.24420 -0.001829 0.001472 0.002648 5.99597 2.00515 9.24420 -0.001829 -0.001472 0.002648 9.52666 10.71071 9.41937 -0.001641 0.002347 0.009032 9.52666 5.34489 9.41937 -0.001641 -0.002347 0.009032 1.27483 9.92844 8.97029 -0.000052 0.003652 -0.000538 1.27483 6.12716 8.97029 -0.000052 -0.003652 -0.000538 7.10028 2.17243 1.85171 0.001141 0.003369 0.001502 7.10028 13.88317 1.85171 0.001141 -0.003369 0.001502 6.71772 3.71401 1.52091 0.002574 -0.003376 0.005902 6.71772 12.34159 1.52091 0.002574 0.003376 0.005902 5.67763 0.00000 3.89364 -0.003956 0.000000 -0.000072 0.00617 0.00000 11.84958 0.008930 0.000000 -0.014151 4.35010 0.00000 4.74052 0.002573 0.000000 0.001218 1.55615 0.00000 12.08874 -0.026895 0.000000 -0.009171 ----------------------------------------------------------------------------------- total drift: -0.016116 -0.000000 -0.003585 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4854112028 eV energy without entropy= -680.4854112028 energy(sigma->0) = -680.48541120 d Force = 0.4000540E-05[-0.650E-05, 0.145E-04] d Energy = 0.1545064E-05 0.246E-05 d Force = 0.2538247E+00[ 0.254E+00, 0.254E+00] d Ewald = 0.2538246E+00 0.636E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4273523E-04 (-0.1550805E-02) number of electron 559.9999990 magnetization augmentation part 34.9631390 magnetization free energy = -0.670953485744E+03 energy without entropy= -0.670953485744E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3421019E-04 (-0.4132331E-04) number of electron 559.9999990 magnetization augmentation part 34.9633026 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1381 1.1381 free energy = -0.670953519954E+03 energy without entropy= -0.670953519954E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) : 0.4690577E-05 (-0.1049140E-05) number of electron 559.9999990 magnetization augmentation part 34.9633026 magnetization free energy = -0.670953515263E+03 energy without entropy= -0.670953515263E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0994 2 -39.8036 3 -39.5833 4 -39.5833 5 -39.9261 6 -40.5862 7 -40.4884 8 -40.4884 9 -44.2046 10 -44.2046 11 -42.4147 12 -42.4147 13 -42.3407 14 -42.3735 15 -42.3170 16 -42.3170 17 -99.0782 18 -99.0782 19 -98.7276 20 -98.7276 21 -97.1044 22 -97.1044 23 -97.2349 24 -97.2349 25 -98.1471 26 -98.3577 27 -98.1878 28 -98.1878 29 -98.1047 30 -97.5072 31 -98.1258 32 -98.1258 33 -78.2739 34 -78.2739 35 -78.5289 36 -78.5289 37 -78.5191 38 -78.5191 39 -78.6910 40 -78.6910 41 -78.2756 42 -78.2756 43 -78.4090 44 -78.4090 45 -78.9772 46 -78.9772 47 -78.2509 48 -78.2509 49 -79.3949 50 -80.2953 51 -80.2953 52 -78.9256 53 -78.9256 54 -78.9939 55 -78.9939 56 -79.9852 57 -79.9852 58 -77.0474 59 -77.0474 60 -76.8791 61 -76.8791 62 -76.8349 63 -76.8349 64 -76.9881 65 -76.9881 66 -77.2243 67 -77.2243 68 -76.9501 69 -76.9501 70 -76.1832 71 -76.1832 72 -76.3000 73 -76.3000 74 -78.5347 75 -78.6483 76 -77.9729 77 -80.2126 78 -80.2126 79 -78.1315 80 -78.1315 81 -78.5533 82 -78.5533 83 -80.3665 84 -80.3665 85 -79.5854 86 -77.9092 87 -43.4480 88 -43.2284 89 -43.3079 90 -43.3079 91 -43.5209 92 -43.5209 93 -42.7852 94 -42.7852 95 -42.4311 96 -42.4311 97 -42.3711 98 -42.3711 99 -42.8852 100 -42.8852 101 -43.6349 102 -43.6349 103 -42.6432 104 -42.6432 105 -42.3519 106 -42.4887 107 -42.3607 108 -40.8318 109 -42.5899 110 -42.2726 111 -43.2245 112 -43.2245 113 -43.4026 114 -43.4026 115 -41.6994 116 -41.6994 117 -41.4535 118 -41.4535 119 -42.1811 120 -42.1811 121 -41.3582 122 -41.3582 123 -43.6906 124 -43.6906 125 -43.7828 126 -43.7828 127 -42.9170 128 -41.6961 129 -43.4587 130 -41.9887 E-fermi : -2.6604 XC(G=0): -3.8768 alpha+bet : -3.0568 Fermi energy: -2.6604125715 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7997 2.00000 2 -33.3012 2.00000 3 -33.2107 2.00000 4 -33.2106 2.00000 5 -32.6417 2.00000 6 -32.5302 2.00000 7 -32.3259 2.00000 8 -32.3254 2.00000 9 -27.5111 2.00000 10 -27.5040 2.00000 11 -27.0994 2.00000 12 -27.0911 2.00000 13 -25.5918 2.00000 14 -25.5855 2.00000 15 -25.4505 2.00000 16 -25.4448 2.00000 17 -24.9970 2.00000 18 -24.9951 2.00000 19 -24.7878 2.00000 20 -24.7848 2.00000 21 -24.7570 2.00000 22 -24.7551 2.00000 23 -24.5025 2.00000 24 -24.5008 2.00000 25 -24.2598 2.00000 26 -24.1120 2.00000 27 -23.7476 2.00000 28 -23.7176 2.00000 29 -23.6740 2.00000 30 -23.6584 2.00000 31 -23.4042 2.00000 32 -23.3522 2.00000 33 -23.3395 2.00000 34 -23.3098 2.00000 35 -23.3082 2.00000 36 -23.2596 2.00000 37 -23.2015 2.00000 38 -23.1855 2.00000 39 -23.1108 2.00000 40 -23.1034 2.00000 41 -23.0228 2.00000 42 -22.9624 2.00000 43 -22.8992 2.00000 44 -22.8821 2.00000 45 -22.8310 2.00000 46 -22.7606 2.00000 47 -22.7557 2.00000 48 -22.7384 2.00000 49 -22.7323 2.00000 50 -22.3794 2.00000 51 -21.5201 2.00000 52 -21.5093 2.00000 53 -21.4292 2.00000 54 -21.4246 2.00000 55 -21.3851 2.00000 56 -21.3636 2.00000 57 -21.3296 2.00000 58 -21.3153 2.00000 59 -21.2680 2.00000 60 -21.2562 2.00000 61 -21.2366 2.00000 62 -21.2230 2.00000 63 -17.9851 2.00000 64 -17.8893 2.00000 65 -17.8210 2.00000 66 -17.7768 2.00000 67 -17.7627 2.00000 68 -17.6744 2.00000 69 -17.6409 2.00000 70 -17.3182 2.00000 71 -17.2391 2.00000 72 -17.1751 2.00000 73 -17.1458 2.00000 74 -16.8277 2.00000 75 -16.7809 2.00000 76 -16.7541 2.00000 77 -16.7284 2.00000 78 -16.7127 2.00000 79 -16.7045 2.00000 80 -16.6405 2.00000 81 -16.6391 2.00000 82 -16.5413 2.00000 83 -16.1679 2.00000 84 -16.1571 2.00000 85 -16.0699 2.00000 86 -16.0629 2.00000 87 -16.0309 2.00000 88 -16.0124 2.00000 89 -15.8877 2.00000 90 -15.8703 2.00000 91 -15.8489 2.00000 92 -15.8400 2.00000 93 -15.8298 2.00000 94 -15.8248 2.00000 95 -13.4768 2.00000 96 -13.3204 2.00000 97 -13.1968 2.00000 98 -13.1165 2.00000 99 -12.9950 2.00000 100 -12.8168 2.00000 101 -12.6455 2.00000 102 -12.5512 2.00000 103 -12.4097 2.00000 104 -12.3599 2.00000 105 -12.2347 2.00000 106 -12.2198 2.00000 107 -12.1922 2.00000 108 -12.0488 2.00000 109 -11.8389 2.00000 110 -11.8367 2.00000 111 -11.7425 2.00000 112 -11.6753 2.00000 113 -11.6665 2.00000 114 -11.5997 2.00000 115 -11.5402 2.00000 116 -11.3397 2.00000 117 -11.3164 2.00000 118 -11.1621 2.00000 119 -11.0932 2.00000 120 -11.0237 2.00000 121 -10.9660 2.00000 122 -10.9560 2.00000 123 -10.8928 2.00000 124 -10.8481 2.00000 125 -10.7606 2.00000 126 -10.7522 2.00000 127 -10.7023 2.00000 128 -10.6593 2.00000 129 -10.5867 2.00000 130 -10.5822 2.00000 131 -10.4950 2.00000 132 -10.4059 2.00000 133 -10.3866 2.00000 134 -10.2019 2.00000 135 -10.1581 2.00000 136 -10.0968 2.00000 137 -10.0809 2.00000 138 -10.0437 2.00000 139 -9.9527 2.00000 140 -9.9201 2.00000 141 -9.6938 2.00000 142 -9.6569 2.00000 143 -9.5530 2.00000 144 -9.4197 2.00000 145 -9.3745 2.00000 146 -9.3735 2.00000 147 -9.3469 2.00000 148 -9.2785 2.00000 149 -9.2544 2.00000 150 -8.9937 2.00000 151 -8.9723 2.00000 152 -8.9125 2.00000 153 -8.8971 2.00000 154 -8.7035 2.00000 155 -8.4006 2.00000 156 -8.3592 2.00000 157 -8.3485 2.00000 158 -8.3217 2.00000 159 -8.2193 2.00000 160 -8.1695 2.00000 161 -8.0568 2.00000 162 -8.0086 2.00000 163 -7.9665 2.00000 164 -7.9045 2.00000 165 -7.8975 2.00000 166 -7.8388 2.00000 167 -7.8039 2.00000 168 -7.7703 2.00000 169 -7.7420 2.00000 170 -7.6708 2.00000 171 -7.6673 2.00000 172 -7.5821 2.00000 173 -7.5074 2.00000 174 -7.4532 2.00000 175 -7.4450 2.00000 176 -7.3315 2.00000 177 -7.3239 2.00000 178 -7.2854 2.00000 179 -7.2802 2.00000 180 -7.2420 2.00000 181 -7.2270 2.00000 182 -7.1963 2.00000 183 -7.1765 2.00000 184 -7.1057 2.00000 185 -7.0651 2.00000 186 -7.0629 2.00000 187 -7.0033 2.00000 188 -6.9815 2.00000 189 -6.9302 2.00000 190 -6.9053 2.00000 191 -6.8962 2.00000 192 -6.8346 2.00000 193 -6.7595 2.00000 194 -6.7014 2.00000 195 -6.6985 2.00000 196 -6.6421 2.00000 197 -6.6082 2.00000 198 -6.5326 2.00000 199 -6.4585 2.00000 200 -6.4449 2.00000 201 -6.4045 2.00000 202 -6.3324 2.00000 203 -6.2410 2.00000 204 -6.2184 2.00000 205 -6.1941 2.00000 206 -6.1224 2.00000 207 -6.1144 2.00000 208 -6.0877 2.00000 209 -6.0775 2.00000 210 -6.0630 2.00000 211 -6.0485 2.00000 212 -6.0221 2.00000 213 -6.0080 2.00000 214 -6.0071 2.00000 215 -6.0018 2.00000 216 -5.9728 2.00000 217 -5.9465 2.00000 218 -5.9365 2.00000 219 -5.9003 2.00000 220 -5.8857 2.00000 221 -5.8800 2.00000 222 -5.8750 2.00000 223 -5.8151 2.00000 224 -5.8086 2.00000 225 -5.7817 2.00000 226 -5.7737 2.00000 227 -5.7552 2.00000 228 -5.7302 2.00000 229 -5.6962 2.00000 230 -5.6766 2.00000 231 -5.6549 2.00000 232 -5.6395 2.00000 233 -5.6282 2.00000 234 -5.5422 2.00000 235 -5.5264 2.00000 236 -5.4674 2.00000 237 -5.4199 2.00000 238 -5.3177 2.00000 239 -5.2921 2.00000 240 -5.2600 2.00000 241 -5.2193 2.00000 242 -5.1917 2.00000 243 -5.1606 2.00000 244 -5.1544 2.00000 245 -5.1374 2.00000 246 -5.1046 2.00000 247 -5.0915 2.00000 248 -5.0829 2.00000 249 -5.0644 2.00000 250 -5.0420 2.00000 251 -5.0201 2.00000 252 -5.0159 2.00000 253 -5.0056 2.00000 254 -4.9893 2.00000 255 -4.9630 2.00000 256 -4.9304 2.00000 257 -4.8755 2.00000 258 -4.8268 2.00000 259 -4.8086 2.00000 260 -4.7853 2.00000 261 -4.7847 2.00000 262 -4.7422 2.00000 263 -4.7286 2.00000 264 -4.7036 2.00000 265 -4.6813 2.00000 266 -4.5769 2.00000 267 -4.4558 2.00000 268 -4.3099 2.00000 269 -3.9213 2.00000 270 -3.7488 2.00000 271 -3.6060 2.00000 272 -3.4671 2.00000 273 -3.1620 2.00000 274 -3.1068 2.00000 275 -3.1029 2.00000 276 -3.0762 2.00000 277 -3.0248 2.00000 278 -2.9430 2.00000 279 -2.9212 2.00000 280 -2.9001 2.00000 281 -0.5601 0.00000 282 0.2210 0.00000 283 0.2585 0.00000 284 0.6983 0.00000 285 1.1246 0.00000 286 1.1842 0.00000 287 1.1992 0.00000 288 1.3671 0.00000 289 1.4628 0.00000 290 1.5495 0.00000 291 1.7350 0.00000 292 1.7671 0.00000 293 1.8139 0.00000 294 1.8571 0.00000 295 1.9835 0.00000 296 2.0531 0.00000 297 2.0931 0.00000 298 2.1838 0.00000 299 2.2374 0.00000 300 2.2643 0.00000 301 2.3604 0.00000 302 2.3849 0.00000 303 2.4375 0.00000 304 2.4794 0.00000 305 2.5826 0.00000 306 2.6382 0.00000 307 2.6967 0.00000 308 2.7807 0.00000 309 2.7930 0.00000 310 2.8017 0.00000 311 2.8571 0.00000 312 2.8761 0.00000 313 2.9077 0.00000 314 2.9660 0.00000 315 3.0560 0.00000 316 3.0585 0.00000 317 3.1403 0.00000 318 3.1736 0.00000 319 3.1899 0.00000 320 3.1971 0.00000 321 3.2917 0.00000 322 3.2946 0.00000 323 3.3408 0.00000 324 3.3791 0.00000 325 3.4211 0.00000 326 3.4268 0.00000 327 3.5047 0.00000 328 3.5106 0.00000 329 3.5474 0.00000 330 3.5525 0.00000 331 3.6093 0.00000 332 3.6744 0.00000 333 3.6748 0.00000 334 3.7287 0.00000 335 3.7290 0.00000 336 3.7650 0.00000 337 3.7879 0.00000 338 3.8373 0.00000 339 3.8839 0.00000 340 3.8901 0.00000 341 3.9447 0.00000 342 3.9458 0.00000 343 3.9812 0.00000 344 4.0180 0.00000 345 4.0246 0.00000 346 4.0442 0.00000 347 4.0579 0.00000 348 4.0887 0.00000 349 4.1242 0.00000 350 4.1457 0.00000 351 4.1739 0.00000 352 4.1789 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7997 2.00000 2 -33.3012 2.00000 3 -33.2107 2.00000 4 -33.2106 2.00000 5 -32.6417 2.00000 6 -32.5302 2.00000 7 -32.3259 2.00000 8 -32.3254 2.00000 9 -27.5110 2.00000 10 -27.5039 2.00000 11 -27.0996 2.00000 12 -27.0912 2.00000 13 -25.5913 2.00000 14 -25.5849 2.00000 15 -25.4511 2.00000 16 -25.4454 2.00000 17 -24.9970 2.00000 18 -24.9952 2.00000 19 -24.7878 2.00000 20 -24.7848 2.00000 21 -24.7571 2.00000 22 -24.7552 2.00000 23 -24.5021 2.00000 24 -24.5004 2.00000 25 -24.2598 2.00000 26 -24.1121 2.00000 27 -23.7471 2.00000 28 -23.7171 2.00000 29 -23.6764 2.00000 30 -23.6603 2.00000 31 -23.4036 2.00000 32 -23.3513 2.00000 33 -23.3371 2.00000 34 -23.3104 2.00000 35 -23.3070 2.00000 36 -23.2591 2.00000 37 -23.2016 2.00000 38 -23.1857 2.00000 39 -23.1084 2.00000 40 -23.1022 2.00000 41 -23.0228 2.00000 42 -22.9635 2.00000 43 -22.9016 2.00000 44 -22.8837 2.00000 45 -22.8308 2.00000 46 -22.7600 2.00000 47 -22.7550 2.00000 48 -22.7393 2.00000 49 -22.7332 2.00000 50 -22.3794 2.00000 51 -21.5177 2.00000 52 -21.5070 2.00000 53 -21.4204 2.00000 54 -21.4182 2.00000 55 -21.3858 2.00000 56 -21.3612 2.00000 57 -21.3389 2.00000 58 -21.3248 2.00000 59 -21.2695 2.00000 60 -21.2580 2.00000 61 -21.2365 2.00000 62 -21.2230 2.00000 63 -17.9883 2.00000 64 -17.8893 2.00000 65 -17.8212 2.00000 66 -17.7714 2.00000 67 -17.7631 2.00000 68 -17.6857 2.00000 69 -17.6451 2.00000 70 -17.3178 2.00000 71 -17.2388 2.00000 72 -17.1464 2.00000 73 -17.1424 2.00000 74 -16.8277 2.00000 75 -16.7807 2.00000 76 -16.7541 2.00000 77 -16.7276 2.00000 78 -16.7129 2.00000 79 -16.7061 2.00000 80 -16.6394 2.00000 81 -16.6384 2.00000 82 -16.5615 2.00000 83 -16.1670 2.00000 84 -16.1577 2.00000 85 -16.0713 2.00000 86 -16.0632 2.00000 87 -16.0315 2.00000 88 -16.0123 2.00000 89 -15.8869 2.00000 90 -15.8706 2.00000 91 -15.8487 2.00000 92 -15.8381 2.00000 93 -15.8305 2.00000 94 -15.8249 2.00000 95 -13.4278 2.00000 96 -13.2703 2.00000 97 -13.1877 2.00000 98 -13.1211 2.00000 99 -13.0549 2.00000 100 -12.8992 2.00000 101 -12.6417 2.00000 102 -12.5504 2.00000 103 -12.4064 2.00000 104 -12.3576 2.00000 105 -12.2365 2.00000 106 -12.2195 2.00000 107 -12.1937 2.00000 108 -12.0463 2.00000 109 -11.8771 2.00000 110 -11.8590 2.00000 111 -11.7579 2.00000 112 -11.6629 2.00000 113 -11.6305 2.00000 114 -11.5267 2.00000 115 -11.5247 2.00000 116 -11.3281 2.00000 117 -11.3217 2.00000 118 -11.1914 2.00000 119 -11.1043 2.00000 120 -11.0639 2.00000 121 -10.9347 2.00000 122 -10.9103 2.00000 123 -10.9086 2.00000 124 -10.8497 2.00000 125 -10.7962 2.00000 126 -10.7922 2.00000 127 -10.7417 2.00000 128 -10.6552 2.00000 129 -10.5749 2.00000 130 -10.5661 2.00000 131 -10.4402 2.00000 132 -10.4087 2.00000 133 -10.3724 2.00000 134 -10.1680 2.00000 135 -10.1540 2.00000 136 -10.0919 2.00000 137 -10.0848 2.00000 138 -10.0462 2.00000 139 -9.9650 2.00000 140 -9.9155 2.00000 141 -9.7134 2.00000 142 -9.6802 2.00000 143 -9.5629 2.00000 144 -9.4220 2.00000 145 -9.4096 2.00000 146 -9.3517 2.00000 147 -9.3264 2.00000 148 -9.2776 2.00000 149 -9.1421 2.00000 150 -9.0407 2.00000 151 -8.9856 2.00000 152 -8.9528 2.00000 153 -8.8894 2.00000 154 -8.6796 2.00000 155 -8.4481 2.00000 156 -8.4107 2.00000 157 -8.3707 2.00000 158 -8.3025 2.00000 159 -8.2127 2.00000 160 -8.1662 2.00000 161 -7.9929 2.00000 162 -7.9907 2.00000 163 -7.9644 2.00000 164 -7.9589 2.00000 165 -7.9187 2.00000 166 -7.8404 2.00000 167 -7.7699 2.00000 168 -7.7628 2.00000 169 -7.7318 2.00000 170 -7.6471 2.00000 171 -7.6408 2.00000 172 -7.5696 2.00000 173 -7.4952 2.00000 174 -7.4868 2.00000 175 -7.4730 2.00000 176 -7.4084 2.00000 177 -7.3900 2.00000 178 -7.2824 2.00000 179 -7.2343 2.00000 180 -7.2150 2.00000 181 -7.1719 2.00000 182 -7.1536 2.00000 183 -7.1190 2.00000 184 -7.0819 2.00000 185 -7.0557 2.00000 186 -7.0462 2.00000 187 -7.0251 2.00000 188 -6.9387 2.00000 189 -6.9360 2.00000 190 -6.8853 2.00000 191 -6.8835 2.00000 192 -6.8216 2.00000 193 -6.8189 2.00000 194 -6.7161 2.00000 195 -6.7145 2.00000 196 -6.6876 2.00000 197 -6.6652 2.00000 198 -6.5289 2.00000 199 -6.4428 2.00000 200 -6.4149 2.00000 201 -6.3562 2.00000 202 -6.3037 2.00000 203 -6.2755 2.00000 204 -6.2199 2.00000 205 -6.1871 2.00000 206 -6.1459 2.00000 207 -6.1102 2.00000 208 -6.0765 2.00000 209 -6.0496 2.00000 210 -6.0481 2.00000 211 -6.0272 2.00000 212 -6.0258 2.00000 213 -6.0142 2.00000 214 -6.0014 2.00000 215 -5.9889 2.00000 216 -5.9878 2.00000 217 -5.9716 2.00000 218 -5.9554 2.00000 219 -5.9128 2.00000 220 -5.9124 2.00000 221 -5.8660 2.00000 222 -5.8587 2.00000 223 -5.8517 2.00000 224 -5.8078 2.00000 225 -5.7959 2.00000 226 -5.7780 2.00000 227 -5.7611 2.00000 228 -5.7481 2.00000 229 -5.6997 2.00000 230 -5.6857 2.00000 231 -5.6777 2.00000 232 -5.6282 2.00000 233 -5.6151 2.00000 234 -5.5033 2.00000 235 -5.4939 2.00000 236 -5.4633 2.00000 237 -5.4057 2.00000 238 -5.3421 2.00000 239 -5.2825 2.00000 240 -5.2739 2.00000 241 -5.2022 2.00000 242 -5.1981 2.00000 243 -5.1721 2.00000 244 -5.1571 2.00000 245 -5.1547 2.00000 246 -5.1188 2.00000 247 -5.1187 2.00000 248 -5.1031 2.00000 249 -5.0817 2.00000 250 -5.0509 2.00000 251 -5.0497 2.00000 252 -5.0156 2.00000 253 -5.0147 2.00000 254 -4.9616 2.00000 255 -4.9253 2.00000 256 -4.9184 2.00000 257 -4.8812 2.00000 258 -4.8766 2.00000 259 -4.8213 2.00000 260 -4.7958 2.00000 261 -4.7732 2.00000 262 -4.7479 2.00000 263 -4.7300 2.00000 264 -4.7086 2.00000 265 -4.6880 2.00000 266 -4.5735 2.00000 267 -4.4544 2.00000 268 -4.3125 2.00000 269 -3.8760 2.00000 270 -3.7111 2.00000 271 -3.6440 2.00000 272 -3.5050 2.00000 273 -3.1643 2.00000 274 -3.1057 2.00000 275 -3.1035 2.00000 276 -3.0809 2.00000 277 -3.0082 2.00000 278 -2.9349 2.00000 279 -2.9332 2.00000 280 -2.9096 2.00000 281 -0.0679 0.00000 282 -0.0385 0.00000 283 0.5460 0.00000 284 0.7218 0.00000 285 0.7527 0.00000 286 0.9033 0.00000 287 0.9278 0.00000 288 1.2249 0.00000 289 1.6208 0.00000 290 1.7090 0.00000 291 1.7298 0.00000 292 1.7756 0.00000 293 1.8687 0.00000 294 1.8980 0.00000 295 1.9836 0.00000 296 2.0834 0.00000 297 2.1252 0.00000 298 2.1480 0.00000 299 2.2319 0.00000 300 2.3498 0.00000 301 2.3748 0.00000 302 2.4280 0.00000 303 2.5154 0.00000 304 2.5650 0.00000 305 2.5877 0.00000 306 2.6364 0.00000 307 2.6913 0.00000 308 2.6984 0.00000 309 2.7762 0.00000 310 2.7990 0.00000 311 2.8354 0.00000 312 2.8938 0.00000 313 2.9230 0.00000 314 2.9991 0.00000 315 3.0340 0.00000 316 3.0900 0.00000 317 3.1676 0.00000 318 3.1754 0.00000 319 3.2189 0.00000 320 3.2324 0.00000 321 3.2364 0.00000 322 3.2561 0.00000 323 3.2822 0.00000 324 3.3588 0.00000 325 3.3967 0.00000 326 3.4279 0.00000 327 3.4597 0.00000 328 3.4837 0.00000 329 3.5335 0.00000 330 3.5882 0.00000 331 3.6048 0.00000 332 3.6481 0.00000 333 3.6683 0.00000 334 3.7313 0.00000 335 3.7526 0.00000 336 3.7579 0.00000 337 3.7796 0.00000 338 3.7988 0.00000 339 3.8070 0.00000 340 3.8187 0.00000 341 3.8729 0.00000 342 3.9053 0.00000 343 3.9083 0.00000 344 3.9363 0.00000 345 3.9729 0.00000 346 4.0441 0.00000 347 4.0584 0.00000 348 4.0809 0.00000 349 4.1131 0.00000 350 4.1168 0.00000 351 4.1669 0.00000 352 4.1714 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.522 -1.095 0.000 0.001 -0.001 0.000 0.001 -0.001 -1.095 -1.335 0.000 0.003 -0.002 0.000 0.003 -0.001 0.000 0.000 -18.262 0.000 -0.000 -17.963 0.000 -0.000 0.001 0.003 0.000 -18.268 0.007 0.000 -17.968 0.007 -0.001 -0.002 -0.000 0.007 -18.259 -0.000 0.007 -17.960 0.000 0.000 -17.963 0.000 -0.000 -17.661 0.000 -0.000 0.001 0.003 0.000 -17.968 0.007 0.000 -17.666 0.007 -0.001 -0.001 -0.000 0.007 -17.960 -0.000 0.007 -17.658 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 0.000 0.000 0.002 0.000 -0.000 0.002 0.000 -0.000 -0.003 -0.001 -0.000 0.003 0.001 -0.000 0.003 0.001 0.006 0.001 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 -0.000 0.000 -0.001 -0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.047 -0.021 0.000 -0.048 0.021 0.000 0.000 0.002 -0.004 -0.001 -0.008 0.195 0.000 -0.224 0.090 0.000 0.190 -0.075 0.000 0.000 -0.009 0.008 0.000 0.000 0.000 3.156 0.000 0.000 -1.142 0.000 0.000 0.056 -0.041 0.000 0.000 0.000 0.047 -0.224 0.000 2.589 0.368 0.000 -0.644 -0.296 0.000 0.000 -0.037 0.005 0.008 -0.021 0.090 0.000 0.368 3.160 0.000 -0.296 -1.129 0.000 0.000 -0.016 -0.026 -0.025 0.000 0.000 -1.142 0.000 0.000 1.140 0.000 0.000 -0.049 0.033 0.000 0.000 0.000 -0.048 0.190 0.000 -0.644 -0.296 0.000 0.709 0.225 0.000 0.000 0.028 -0.003 -0.007 0.021 -0.075 0.000 -0.296 -1.129 0.000 0.225 1.107 0.000 0.000 0.013 0.020 0.024 0.000 0.000 0.056 0.000 0.000 -0.049 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.041 0.000 0.000 0.033 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.009 0.000 -0.037 -0.016 0.000 0.028 0.013 0.000 0.000 0.005 -0.001 -0.001 -0.004 0.008 0.000 0.005 -0.026 0.000 -0.003 0.020 0.000 0.000 -0.001 0.002 0.001 -0.001 0.000 0.000 0.008 -0.025 0.000 -0.007 0.024 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130448 Edisp (eV): -9.53202 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127399.85411126740.30243************ -0.00000 0.00000 713.46255 Hartree136410.93099136430.58072************ 0.00000 -0.00000 442.23130 E(xc) -2505.62356 -2509.44501 -2506.60661 -0.00000 -0.00000 2.14920 Local ************************254708.90939 -0.00000 -0.00000 -1105.55124 n-local -683.15044 -691.87506 -680.65136 -0.00000 -0.00000 -2.81675 augment 154.53037 170.05096 155.93056 -0.00000 -0.00000 -2.65523 Kinetic 10156.66281 10374.45888 10177.92666 -0.00000 0.00000 -47.23736 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.72558 -11.19251 -8.36234 -0.00000 0.00000 0.40523 ------------------------------------------------------------------------------------- Total -5.57702 -5.60193 -3.55700 0.00000 0.00000 -0.01231 in kB -2.31842 -2.32878 -1.47868 0.00000 0.00000 -0.00512 external pressure = -2.04 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.602E+02 0.258E-11 0.134E+04 0.596E+02 0.178E-14 -.134E+04 0.584E+00 0.000E+00 -.137E+01 -.216E-02 -.809E-13 0.747E-03 -.521E+02 -.503E-12 0.874E+03 0.516E+02 -.385E-13 -.871E+03 0.562E+00 0.000E+00 -.319E+01 -.340E-03 -.214E-11 0.410E-02 0.861E+02 -.659E+02 0.665E+03 -.863E+02 0.654E+02 -.662E+03 0.108E+00 0.440E+00 -.239E+01 -.247E-03 -.129E-02 0.279E-02 0.861E+02 0.659E+02 0.665E+03 -.863E+02 -.654E+02 -.662E+03 0.108E+00 -.440E+00 -.239E+01 -.247E-03 0.129E-02 0.279E-02 -.818E+02 0.172E-11 0.775E+03 0.815E+02 -.160E-13 -.774E+03 0.323E+00 0.000E+00 -.620E+00 0.365E-03 -.175E-11 0.864E-03 -.612E+02 0.143E-11 0.134E+04 0.599E+02 -.178E-14 -.134E+04 0.131E+01 0.000E+00 -.254E+01 0.861E-03 -.122E-11 -.121E-02 -.594E+01 -.439E+02 0.135E+04 0.708E+01 0.444E+02 -.135E+04 -.106E+01 -.447E+00 -.307E+01 0.913E-03 0.124E-02 0.507E-03 -.594E+01 0.439E+02 0.135E+04 0.708E+01 -.444E+02 -.135E+04 -.106E+01 0.447E+00 -.307E+01 0.913E-03 -.124E-02 0.507E-03 -.446E+01 0.211E+02 0.230E+03 0.417E+01 -.204E+02 -.229E+03 0.292E+00 -.645E+00 -.108E+01 -.134E-03 -.192E-03 0.274E-03 -.446E+01 -.211E+02 0.230E+03 0.417E+01 0.204E+02 -.229E+03 0.292E+00 0.645E+00 -.108E+01 -.134E-03 0.192E-03 0.274E-03 -.142E+02 0.605E+01 -.130E+03 0.141E+02 -.543E+01 0.132E+03 0.812E-01 -.608E+00 -.189E+01 0.692E-03 -.432E-03 -.188E-03 -.142E+02 -.605E+01 -.130E+03 0.141E+02 0.543E+01 0.132E+03 0.812E-01 0.608E+00 -.189E+01 0.692E-03 0.432E-03 -.188E-03 0.113E+02 0.682E-12 -.151E+03 -.117E+02 0.458E-14 0.153E+03 0.315E+00 0.000E+00 -.152E+01 -.103E-02 -.206E-12 0.498E-03 0.550E+01 -.310E-12 -.135E+03 -.512E+01 -.794E-14 0.136E+03 -.388E+00 0.000E+00 -.117E+01 0.251E-03 0.200E-12 -.127E-02 -.758E+00 0.202E+02 -.151E+03 0.496E+00 -.200E+02 0.153E+03 0.252E+00 -.162E+00 -.187E+01 0.147E-03 0.305E-03 -.216E-03 -.758E+00 -.202E+02 -.151E+03 0.496E+00 0.200E+02 0.153E+03 0.252E+00 0.162E+00 -.187E+01 0.147E-03 -.305E-03 -.216E-03 0.617E+01 0.266E+02 0.791E+02 -.638E+01 -.287E+02 -.750E+02 0.236E+00 0.205E+01 -.415E+01 -.210E-02 -.181E-02 0.297E-02 0.617E+01 -.266E+02 0.791E+02 -.638E+01 0.287E+02 -.750E+02 0.236E+00 -.205E+01 -.415E+01 -.210E-02 0.181E-02 0.297E-02 -.322E+01 0.130E+02 0.109E+03 0.453E+01 -.137E+02 -.109E+03 -.130E+01 0.694E+00 -.542E+00 -.352E-03 -.151E-02 0.231E-02 -.322E+01 -.130E+02 0.109E+03 0.453E+01 0.137E+02 -.109E+03 -.130E+01 -.694E+00 -.542E+00 -.352E-03 0.151E-02 0.231E-02 0.224E+02 0.436E+02 -.858E+03 -.209E+02 -.440E+02 0.865E+03 -.160E+01 0.466E+00 -.687E+01 -.266E-02 -.101E-03 -.238E-02 0.224E+02 -.436E+02 -.858E+03 -.209E+02 0.440E+02 0.865E+03 -.160E+01 -.466E+00 -.687E+01 -.266E-02 0.101E-03 -.238E-02 -.866E+01 0.158E+02 -.845E+03 0.946E+01 -.145E+02 0.853E+03 -.834E+00 -.126E+01 -.777E+01 0.536E-03 0.270E-02 -.470E-02 -.866E+01 -.158E+02 -.845E+03 0.946E+01 0.145E+02 0.853E+03 -.834E+00 0.126E+01 -.777E+01 0.536E-03 -.270E-02 -.470E-02 0.114E+02 0.324E-11 0.865E+03 -.113E+02 0.249E-13 -.865E+03 -.158E+00 0.000E+00 0.110E+00 0.619E-03 0.112E-11 0.418E-03 -.620E+02 0.179E-11 0.287E+03 0.620E+02 0.254E-13 -.287E+03 -.107E+00 0.000E+00 -.793E+00 -.279E-02 -.202E-12 0.235E-02 -.491E+02 -.546E+02 0.622E+03 0.495E+02 0.549E+02 -.622E+03 -.335E+00 -.223E+00 -.698E+00 0.223E-02 -.128E-02 0.970E-03 -.491E+02 0.546E+02 0.622E+03 0.495E+02 -.549E+02 -.622E+03 -.335E+00 0.223E+00 -.698E+00 0.223E-02 0.128E-02 0.970E-03 0.130E+02 0.266E-12 0.100E+04 -.124E+02 0.213E-13 -.100E+04 -.615E+00 0.000E+00 0.568E+00 0.137E-02 -.614E-12 -.328E-02 0.285E+02 0.412E-11 0.110E+04 -.290E+02 -.399E-14 -.110E+04 0.562E+00 0.000E+00 0.636E+00 -.971E-04 -.200E-12 -.216E-02 0.487E+02 -.322E+02 0.110E+04 -.493E+02 0.326E+02 -.110E+04 0.536E+00 -.402E+00 0.102E+01 0.183E-03 0.178E-02 -.130E-02 0.487E+02 0.322E+02 0.110E+04 -.493E+02 -.326E+02 -.110E+04 0.536E+00 0.402E+00 0.102E+01 0.183E-03 -.178E-02 -.130E-02 -.148E+03 -.131E+03 -.143E+03 0.174E+03 0.159E+03 0.162E+03 -.265E+02 -.278E+02 -.184E+02 -.582E-02 -.467E-02 -.428E-03 -.148E+03 0.131E+03 -.143E+03 0.174E+03 -.159E+03 0.162E+03 -.265E+02 0.278E+02 -.184E+02 -.582E-02 0.467E-02 -.428E-03 -.129E+03 0.244E+03 -.303E+02 0.156E+03 -.280E+03 0.361E+02 -.273E+02 0.357E+02 -.585E+01 -.338E-02 0.279E-03 0.727E-03 -.129E+03 -.244E+03 -.303E+02 0.156E+03 0.280E+03 0.361E+02 -.273E+02 -.357E+02 -.585E+01 -.338E-02 -.279E-03 0.727E-03 0.234E+03 0.660E+02 -.131E+03 -.276E+03 -.729E+02 0.147E+03 0.424E+02 0.691E+01 -.161E+02 -.587E-02 -.181E-02 0.485E-02 0.234E+03 -.660E+02 -.131E+03 -.276E+03 0.729E+02 0.147E+03 0.424E+02 -.691E+01 -.161E+02 -.587E-02 0.181E-02 0.485E-02 -.878E+02 -.200E+03 -.837E+02 0.102E+03 0.238E+03 0.951E+02 -.139E+02 -.381E+02 -.115E+02 -.203E-02 -.416E-02 0.273E-02 -.878E+02 0.200E+03 -.837E+02 0.102E+03 -.238E+03 0.951E+02 -.139E+02 0.381E+02 -.115E+02 -.203E-02 0.416E-02 0.273E-02 -.522E+02 0.216E+03 -.549E+02 0.587E+02 -.256E+03 0.659E+02 -.647E+01 0.404E+02 -.110E+02 0.242E-02 -.245E-03 0.166E-02 -.522E+02 -.216E+03 -.549E+02 0.587E+02 0.256E+03 0.659E+02 -.647E+01 -.404E+02 -.110E+02 0.242E-02 0.245E-03 0.166E-02 0.198E+03 -.408E+02 0.107E+02 -.235E+03 0.537E+02 -.361E+01 0.371E+02 -.129E+02 -.715E+01 -.173E-02 -.518E-02 0.133E-02 0.198E+03 0.408E+02 0.107E+02 -.235E+03 -.537E+02 -.361E+01 0.371E+02 0.129E+02 -.715E+01 -.173E-02 0.518E-02 0.133E-02 0.174E+02 -.181E+02 0.611E+03 -.228E+02 0.284E+02 -.643E+03 0.535E+01 -.103E+02 0.329E+02 -.321E-02 -.201E-02 0.411E-02 0.174E+02 0.181E+02 0.611E+03 -.228E+02 -.284E+02 -.643E+03 0.535E+01 0.103E+02 0.329E+02 -.321E-02 0.201E-02 0.411E-02 -.697E+02 0.169E+02 0.654E+03 0.777E+02 -.156E+02 -.695E+03 -.800E+01 -.124E+01 0.413E+02 -.151E-02 -.254E-02 0.790E-02 -.697E+02 -.169E+02 0.654E+03 0.777E+02 0.156E+02 -.695E+03 -.800E+01 0.124E+01 0.413E+02 -.151E-02 0.254E-02 0.790E-02 0.127E+03 0.405E-11 -.170E+03 -.907E+02 0.359E-13 0.185E+03 -.367E+02 0.000E+00 -.150E+02 0.328E-02 0.841E-12 -.256E-02 -.371E+02 0.426E+02 0.631E+03 0.596E+02 -.256E+02 -.638E+03 -.225E+02 -.171E+02 0.616E+01 -.840E-02 -.504E-02 0.494E-02 -.371E+02 -.426E+02 0.631E+03 0.596E+02 0.256E+02 -.638E+03 -.225E+02 0.171E+02 0.616E+01 -.840E-02 0.504E-02 0.494E-02 -.188E+03 -.113E+03 -.224E+03 0.211E+03 0.110E+03 0.261E+03 -.227E+02 0.234E+01 -.365E+02 0.156E-02 -.188E-02 0.152E-02 -.188E+03 0.113E+03 -.224E+03 0.211E+03 -.110E+03 0.261E+03 -.227E+02 -.234E+01 -.365E+02 0.156E-02 0.188E-02 0.152E-02 -.154E+02 0.158E+03 -.307E+03 -.138E+02 -.151E+03 0.332E+03 0.292E+02 -.679E+01 -.249E+02 -.975E-02 0.141E-03 -.112E-02 -.154E+02 -.158E+03 -.307E+03 -.138E+02 0.151E+03 0.332E+03 0.292E+02 0.679E+01 -.249E+02 -.975E-02 -.141E-03 -.112E-02 0.486E+02 0.675E+02 0.539E+03 -.587E+02 -.428E+02 -.555E+03 0.102E+02 -.248E+02 0.160E+02 0.530E-02 -.682E-02 0.666E-02 0.486E+02 -.675E+02 0.539E+03 -.587E+02 0.428E+02 -.555E+03 0.102E+02 0.248E+02 0.160E+02 0.530E-02 0.682E-02 0.666E-02 0.721E+02 -.250E+03 -.646E+03 -.821E+02 0.285E+03 0.634E+03 0.101E+02 -.344E+02 0.119E+02 -.331E-02 0.673E-02 -.929E-02 0.721E+02 0.250E+03 -.646E+03 -.821E+02 -.285E+03 0.634E+03 0.101E+02 0.344E+02 0.119E+02 -.331E-02 -.673E-02 -.929E-02 0.134E+03 0.287E+03 -.751E+03 -.150E+03 -.321E+03 0.746E+03 0.161E+02 0.336E+02 0.596E+01 -.384E-02 0.341E-03 -.533E-02 0.134E+03 -.287E+03 -.751E+03 -.150E+03 0.321E+03 0.746E+03 0.161E+02 -.336E+02 0.596E+01 -.384E-02 -.341E-03 -.533E-02 -.263E+03 0.221E+02 -.655E+03 0.299E+03 -.171E+02 0.642E+03 -.361E+02 -.495E+01 0.133E+02 -.740E-02 -.148E-02 -.583E-03 -.263E+03 -.221E+02 -.655E+03 0.299E+03 0.171E+02 0.642E+03 -.361E+02 0.495E+01 0.133E+02 -.740E-02 0.148E-02 -.583E-03 0.188E+03 -.196E+03 -.718E+03 -.209E+03 0.223E+03 0.710E+03 0.211E+02 -.277E+02 0.856E+01 -.378E-02 0.545E-03 -.939E-03 0.188E+03 0.196E+03 -.718E+03 -.209E+03 -.223E+03 0.710E+03 0.211E+02 0.277E+02 0.856E+01 -.378E-02 -.545E-03 -.939E-03 0.130E+03 0.220E+03 -.657E+03 -.147E+03 -.247E+03 0.646E+03 0.168E+02 0.264E+02 0.112E+02 0.104E-02 0.316E-02 -.442E-02 0.130E+03 -.220E+03 -.657E+03 -.147E+03 0.247E+03 0.646E+03 0.168E+02 -.264E+02 0.112E+02 0.104E-02 -.316E-02 -.442E-02 -.280E+03 0.573E+02 -.751E+03 0.320E+03 -.648E+02 0.746E+03 -.402E+02 0.747E+01 0.476E+01 0.716E-03 0.453E-02 -.370E-02 -.280E+03 -.573E+02 -.751E+03 0.320E+03 0.648E+02 0.746E+03 -.402E+02 -.747E+01 0.476E+01 0.716E-03 -.453E-02 -.370E-02 0.193E+01 0.487E+02 -.125E+04 0.246E+01 -.473E+02 0.131E+04 -.441E+01 -.144E+01 -.531E+02 -.143E-02 -.122E-02 -.242E-02 0.193E+01 -.487E+02 -.125E+04 0.246E+01 0.473E+02 0.131E+04 -.441E+01 0.144E+01 -.531E+02 -.143E-02 0.122E-02 -.242E-02 0.350E+02 0.206E+02 -.125E+04 -.427E+02 -.215E+02 0.130E+04 0.773E+01 0.897E+00 -.536E+02 0.170E-02 0.558E-02 -.861E-02 0.350E+02 -.206E+02 -.125E+04 -.427E+02 0.215E+02 0.130E+04 0.773E+01 -.897E+00 -.536E+02 0.170E-02 -.558E-02 -.861E-02 -.126E+03 0.654E-11 -.583E+03 0.948E+02 0.399E-13 0.565E+03 0.315E+02 0.000E+00 0.179E+02 -.188E-02 0.334E-11 0.573E-02 0.138E+03 0.150E-11 -.260E+03 -.103E+03 0.135E-13 0.268E+03 -.356E+02 0.000E+00 -.827E+01 0.536E-03 -.125E-11 0.183E-02 -.148E+03 -.195E-11 -.569E+03 0.118E+03 0.108E-13 0.558E+03 0.303E+02 0.000E+00 0.112E+02 0.310E-02 -.384E-12 0.100E-01 -.128E+01 -.646E+02 0.902E+03 -.688E+01 0.970E+02 -.907E+03 0.817E+01 -.324E+02 0.576E+01 0.226E-02 0.314E-03 0.103E-02 -.128E+01 0.646E+02 0.902E+03 -.688E+01 -.970E+02 -.907E+03 0.817E+01 0.324E+02 0.576E+01 0.226E-02 -.314E-03 0.103E-02 0.122E+03 -.130E+03 -.567E+03 -.121E+03 0.129E+03 0.528E+03 -.112E+01 0.107E+01 0.383E+02 0.360E-02 0.173E-02 -.110E-02 0.122E+03 0.130E+03 -.567E+03 -.121E+03 -.129E+03 0.528E+03 -.112E+01 -.107E+01 0.383E+02 0.360E-02 -.173E-02 -.110E-02 0.100E+03 0.165E+03 -.547E+03 -.108E+03 -.166E+03 0.512E+03 0.812E+01 0.109E+01 0.352E+02 -.235E-02 0.145E-02 -.248E-02 0.100E+03 -.165E+03 -.547E+03 -.108E+03 0.166E+03 0.512E+03 0.812E+01 -.109E+01 0.352E+02 -.235E-02 -.145E-02 -.248E-02 0.155E+02 0.623E+01 0.861E+03 0.529E+01 0.357E+01 -.837E+03 -.208E+02 -.978E+01 -.241E+02 0.240E-02 -.699E-03 -.277E-02 0.155E+02 -.623E+01 0.861E+03 0.529E+01 -.357E+01 -.837E+03 -.208E+02 0.978E+01 -.241E+02 0.240E-02 0.699E-03 -.277E-02 0.613E+02 0.524E-12 0.273E+03 -.384E+02 0.213E-13 -.241E+03 -.229E+02 0.000E+00 -.320E+02 0.478E-02 -.757E-12 0.145E-02 -.136E+03 -.295E-11 -.951E+03 0.141E+03 0.485E-14 0.911E+03 -.560E+01 0.000E+00 0.394E+02 0.170E-01 -.885E-12 -.742E-02 0.422E+02 -.324E-12 0.868E+02 -.442E+02 0.384E-14 -.951E+02 0.195E+01 0.000E+00 0.827E+01 0.450E-03 0.111E-12 -.417E-04 0.890E+02 -.230E-13 -.939E+02 -.961E+02 0.161E-14 0.986E+02 0.703E+01 0.000E+00 -.474E+01 0.118E-03 0.162E-12 -.428E-03 0.539E+02 0.929E+01 0.149E+03 -.598E+02 -.943E+01 -.153E+03 0.582E+01 0.123E+00 0.370E+01 -.330E-03 -.395E-03 0.288E-03 0.539E+02 -.929E+01 0.149E+03 -.598E+02 0.943E+01 -.153E+03 0.582E+01 -.123E+00 0.370E+01 -.330E-03 0.395E-03 0.288E-03 -.996E+00 0.526E+02 0.311E+02 0.808E+00 -.579E+02 -.259E+02 0.163E+00 0.521E+01 -.519E+01 -.494E-03 -.286E-03 0.383E-03 -.996E+00 -.526E+02 0.311E+02 0.808E+00 0.579E+02 -.259E+02 0.163E+00 -.521E+01 -.519E+01 -.494E-03 0.286E-03 0.383E-03 -.416E+02 -.660E+01 0.732E+02 0.443E+02 0.493E+01 -.808E+02 -.269E+01 0.171E+01 0.758E+01 0.250E-03 -.350E-03 0.315E-03 -.416E+02 0.660E+01 0.732E+02 0.443E+02 -.493E+01 -.808E+02 -.269E+01 -.171E+01 0.758E+01 0.250E-03 0.350E-03 0.315E-03 0.203E+02 -.447E+02 -.192E+02 -.273E+02 0.481E+02 0.187E+02 0.706E+01 -.340E+01 0.483E+00 0.290E-03 -.294E-03 0.136E-03 0.203E+02 0.447E+02 -.192E+02 -.273E+02 -.481E+02 0.187E+02 0.706E+01 0.340E+01 0.483E+00 0.290E-03 0.294E-03 0.136E-03 -.622E+02 0.262E+02 -.695E+02 0.699E+02 -.251E+02 0.716E+02 -.770E+01 -.113E+01 -.202E+01 -.245E-03 0.151E-03 -.343E-05 -.622E+02 -.262E+02 -.695E+02 0.699E+02 0.251E+02 0.716E+02 -.770E+01 0.113E+01 -.202E+01 -.245E-03 -.151E-03 -.343E-05 -.595E+01 0.506E+02 0.536E+02 0.548E+01 -.543E+02 -.610E+02 0.502E+00 0.371E+01 0.737E+01 -.650E-03 -.102E-05 0.201E-03 -.595E+01 -.506E+02 0.536E+02 0.548E+01 0.543E+02 -.610E+02 0.502E+00 -.371E+01 0.737E+01 -.650E-03 0.102E-05 0.201E-03 0.838E+01 0.886E+02 0.974E+02 -.843E+01 -.965E+02 -.987E+02 0.629E-01 0.787E+01 0.132E+01 0.381E-03 -.295E-03 0.571E-03 0.838E+01 -.886E+02 0.974E+02 -.843E+01 0.965E+02 -.987E+02 0.629E-01 -.787E+01 0.132E+01 0.381E-03 0.295E-03 0.571E-03 -.152E+02 0.258E+01 0.138E+02 0.187E+02 -.135E+01 -.779E+01 -.349E+01 -.124E+01 -.598E+01 0.486E-03 -.618E-03 0.654E-03 -.152E+02 -.258E+01 0.138E+02 0.187E+02 0.135E+01 -.779E+01 -.349E+01 0.124E+01 -.598E+01 0.486E-03 0.618E-03 0.654E-03 -.364E+02 -.690E-12 -.217E+03 0.374E+02 0.161E-14 0.226E+03 -.920E+00 0.000E+00 -.848E+01 -.496E-05 0.378E-12 -.493E-03 -.929E+02 -.505E-13 -.524E+02 0.101E+03 -.345E-14 0.488E+02 -.772E+01 0.000E+00 0.366E+01 0.258E-03 0.291E-12 -.636E-04 0.441E+02 0.356E-12 0.525E+02 -.469E+02 -.228E-14 -.601E+02 0.280E+01 0.000E+00 0.760E+01 0.652E-04 -.929E-13 0.499E-03 -.392E+02 0.410E-12 -.180E+03 0.401E+02 -.290E-14 0.187E+03 -.775E+00 0.000E+00 -.694E+01 0.391E-03 -.100E-12 0.188E-04 0.931E+02 -.326E-12 -.116E+03 -.998E+02 -.407E-14 0.121E+03 0.663E+01 0.000E+00 -.526E+01 0.119E-03 -.376E-13 0.217E-03 -.106E+03 0.127E-12 -.562E+02 0.114E+03 0.472E-14 0.528E+02 -.775E+01 0.000E+00 0.350E+01 0.460E-03 -.904E-13 0.464E-03 -.506E+02 0.220E+02 0.968E+02 0.557E+02 -.244E+02 -.930E+02 -.508E+01 0.235E+01 -.381E+01 0.160E-03 0.139E-03 -.543E-04 -.506E+02 -.220E+02 0.968E+02 0.557E+02 0.244E+02 -.930E+02 -.508E+01 -.235E+01 -.381E+01 0.160E-03 -.139E-03 -.543E-04 0.201E+02 0.491E+02 0.193E+03 -.222E+02 -.552E+02 -.197E+03 0.210E+01 0.611E+01 0.398E+01 0.282E-04 -.124E-03 -.196E-03 0.201E+02 -.491E+02 0.193E+03 -.222E+02 0.552E+02 -.197E+03 0.210E+01 -.611E+01 0.398E+01 0.282E-04 0.124E-03 -.196E-03 0.626E+02 -.193E+02 -.164E+03 -.693E+02 0.175E+02 0.168E+03 0.670E+01 0.191E+01 -.427E+01 0.658E-04 0.182E-04 -.271E-03 0.626E+02 0.193E+02 -.164E+03 -.693E+02 -.175E+02 0.168E+03 0.670E+01 -.191E+01 -.427E+01 0.658E-04 -.182E-04 -.271E-03 -.921E+01 -.469E+02 -.163E+03 0.149E+02 0.504E+02 0.167E+03 -.570E+01 -.345E+01 -.395E+01 0.156E-03 -.600E-04 -.400E-03 -.921E+01 0.469E+02 -.163E+03 0.149E+02 -.504E+02 0.167E+03 -.570E+01 0.345E+01 -.395E+01 0.156E-03 0.600E-04 -.400E-03 0.430E+02 0.150E+02 -.192E+03 -.474E+02 -.123E+02 0.198E+03 0.440E+01 -.268E+01 -.638E+01 -.304E-03 0.675E-04 -.521E-03 0.430E+02 -.150E+02 -.192E+03 -.474E+02 0.123E+02 0.198E+03 0.440E+01 0.268E+01 -.638E+01 -.304E-03 -.675E-04 -.521E-03 -.116E+02 0.500E+02 -.132E+03 0.172E+02 -.531E+02 0.134E+03 -.558E+01 0.318E+01 -.206E+01 0.283E-04 0.229E-03 -.566E-03 -.116E+02 -.500E+02 -.132E+03 0.172E+02 0.531E+02 0.134E+03 -.558E+01 -.318E+01 -.206E+01 0.283E-04 -.229E-03 -.566E-03 0.177E+02 0.696E+02 0.167E+03 -.190E+02 -.772E+02 -.169E+03 0.127E+01 0.756E+01 0.168E+01 0.598E-04 -.707E-04 -.277E-03 0.177E+02 -.696E+02 0.167E+03 -.190E+02 0.772E+02 -.169E+03 0.127E+01 -.756E+01 0.168E+01 0.598E-04 0.707E-04 -.277E-03 0.456E+02 -.367E+02 0.198E+03 -.500E+02 0.416E+02 -.202E+03 0.438E+01 -.488E+01 0.437E+01 -.421E-04 0.141E-03 -.341E-03 0.456E+02 0.367E+02 0.198E+03 -.500E+02 -.416E+02 -.202E+03 0.438E+01 0.488E+01 0.437E+01 -.421E-04 -.141E-03 -.341E-03 -.170E+02 -.248E-13 0.146E+03 0.198E+02 0.178E-14 -.153E+03 -.277E+01 0.000E+00 0.677E+01 0.879E-04 -.120E-12 0.471E-03 0.661E+02 0.294E-12 -.204E+03 -.737E+02 -.270E-14 0.208E+03 0.765E+01 0.000E+00 -.366E+01 0.274E-03 -.123E-12 0.819E-04 0.848E+02 -.145E-12 0.518E+02 -.931E+02 0.277E-15 -.524E+02 0.822E+01 0.000E+00 0.560E+00 0.735E-04 -.177E-12 0.210E-03 -.792E+02 0.127E-12 -.212E+03 0.853E+02 -.108E-14 0.218E+03 -.616E+01 0.000E+00 -.587E+01 0.867E-03 -.476E-13 -.896E-03 ----------------------------------------------------------------------------------------------- 0.667E+02 0.124E-10 0.128E+03 -.153E-11 -.586E-13 -.338E-11 -.667E+02 0.000E+00 -.128E+03 -.606E-01 -.111E-10 0.615E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.95658 8.02780 1.52447 0.006986 0.000000 -0.000197 4.46452 8.02780 4.06994 0.000663 0.000000 -0.001511 5.58295 13.20691 4.57622 0.002447 -0.001080 0.004280 5.58295 2.84869 4.57622 0.002447 0.001080 0.004280 0.01802 0.00000 4.20003 -0.000733 0.000000 0.001528 3.40439 0.00000 1.34822 0.001839 0.000000 0.000307 2.87339 4.95038 2.17941 -0.001352 0.000841 0.000249 2.87339 11.10522 2.17941 -0.001352 -0.000841 0.000249 8.87477 12.17401 3.26047 0.001709 -0.008423 -0.006455 8.87477 3.88159 3.26047 0.001709 0.008423 -0.006455 1.40313 12.19899 7.98392 -0.000606 0.002161 0.000473 1.40313 3.85661 7.98392 -0.000606 -0.002161 0.000473 8.39276 0.00000 8.22722 0.000220 0.000000 -0.000667 3.45712 8.02780 7.96340 0.002279 0.000000 -0.000931 6.17680 11.78467 8.21065 0.001406 0.000726 0.001329 6.17680 4.27093 8.21065 0.001406 -0.000726 0.001329 8.53663 13.35013 6.15839 0.010165 -0.006145 0.010013 8.53663 2.70547 6.15839 0.010165 0.006145 0.010013 3.79033 10.75146 5.93745 0.001224 0.001338 -0.003147 3.79033 5.30414 5.93745 0.001224 -0.001338 -0.003147 8.52299 13.28623 9.90472 -0.002717 0.001452 0.006996 8.52299 2.76937 9.90472 -0.002717 -0.001452 0.006996 3.57390 10.75700 9.81382 -0.002422 -0.003174 0.011439 3.57390 5.29860 9.81382 -0.002422 0.003174 0.011439 1.38237 8.02780 2.77477 -0.000576 0.000000 -0.001899 7.56556 8.02780 4.89735 0.001998 0.000000 -0.005232 2.75835 14.11720 3.69296 -0.001271 0.000952 -0.000562 2.75835 1.93840 3.69296 -0.001271 -0.000952 -0.000562 6.44414 0.00000 2.01423 -0.004079 0.000000 0.005868 0.40099 0.00000 1.01671 0.000421 0.000000 0.005846 5.69064 5.71493 1.17252 -0.000169 -0.000067 -0.000898 5.69064 10.34067 1.17252 -0.000169 0.000067 -0.000898 4.77371 11.63554 6.59941 0.002304 0.002886 0.002896 4.77371 4.42006 6.59941 0.002304 -0.002886 0.002896 9.50653 12.28357 6.44709 0.009983 -0.007180 0.003360 9.50653 3.77203 6.44709 0.009983 0.007180 0.003360 7.19881 13.04287 6.66573 -0.009148 0.004618 -0.005484 7.19881 3.01273 6.66573 -0.009148 -0.004618 -0.005484 9.03184 14.68086 6.61001 -0.007278 0.001600 -0.007772 9.03184 1.37474 6.61001 -0.007278 -0.001600 -0.007772 3.93899 9.35033 6.38628 -0.004301 -0.000215 0.003732 3.93899 6.70527 6.38628 -0.004301 0.000215 0.003732 2.39190 11.24781 6.19345 0.003644 0.000308 -0.003650 2.39190 4.80779 6.19345 0.003644 -0.000308 -0.003650 8.42311 13.47371 4.63086 -0.004255 0.013420 0.008098 8.42311 2.58189 4.63086 -0.004255 -0.013420 0.008098 4.03963 10.78610 4.45864 -0.003908 0.003799 -0.004635 4.03963 5.26950 4.45864 -0.003908 -0.003799 -0.004635 1.46724 8.02780 7.13384 -0.001551 0.000000 0.001555 7.81981 10.47769 3.17712 0.002005 -0.000463 -0.004342 7.81981 5.57791 3.17712 0.002005 0.000463 -0.004342 2.09224 14.03575 7.11155 0.002290 0.000078 0.000845 2.09224 2.01985 7.11155 0.002290 -0.000078 0.000845 7.34503 10.12318 7.51656 0.003493 -0.000621 -0.003493 7.34503 5.93242 7.51656 0.003493 0.000621 -0.003493 0.80837 10.99793 4.01140 0.001539 0.002844 -0.000983 0.80837 5.05767 4.01140 0.001539 -0.002844 -0.000983 2.98625 11.99280 9.16075 0.003718 -0.000258 0.000927 2.98625 4.06280 9.16075 0.003718 0.000258 0.000927 7.75022 12.06936 9.44073 0.004887 0.003552 -0.002601 7.75022 3.98624 9.44073 0.004887 -0.003552 -0.002601 0.24648 13.24592 9.21392 0.000326 -0.003564 -0.002059 0.24648 2.80968 9.21392 0.000326 0.003564 -0.002059 7.77338 14.50748 9.37501 0.000151 -0.001173 -0.003101 7.77338 1.54812 9.37501 0.000151 0.001173 -0.003101 2.85790 9.56779 9.14176 -0.000723 -0.001994 -0.001479 2.85790 6.48781 9.14176 -0.000723 0.001994 -0.001479 5.01101 10.70089 9.42608 0.000151 0.002571 -0.004323 5.01101 5.35471 9.42608 0.000151 -0.002571 -0.004323 8.64075 13.33595 11.33910 0.000640 0.000244 0.004825 8.64075 2.71965 11.33910 0.000640 -0.000244 0.004825 3.36556 10.73272 11.23495 0.000720 -0.000400 -0.006129 3.36556 5.32288 11.23495 0.000720 0.000400 -0.006129 5.36191 8.02780 8.66001 -0.003581 0.000000 -0.007565 6.51071 0.00000 7.33227 -0.002006 0.000000 0.000168 0.74202 0.00000 8.82322 0.000646 0.000000 -0.002034 0.58082 2.95752 2.00309 0.000202 -0.000735 -0.000070 0.58082 13.09808 2.00309 0.000202 0.000735 -0.000070 5.28351 13.61224 8.70915 0.002657 -0.002214 -0.004303 5.28351 2.44336 8.70915 0.002657 0.002214 -0.004303 0.43359 10.39775 8.64034 0.001330 -0.000074 0.000008 0.43359 5.65785 8.64034 0.001330 0.000074 0.000008 7.27574 3.11960 2.07921 -0.005056 -0.001601 -0.002321 7.27574 12.93600 2.07921 -0.005056 0.001601 -0.002321 5.32369 0.00000 4.82858 -0.003087 0.000000 -0.000019 0.87001 0.00000 11.40477 -0.006749 0.000000 0.007124 1.22185 8.02780 6.19655 -0.002356 0.000000 -0.001763 0.64617 8.02780 7.65393 -0.001274 0.000000 0.001611 6.96491 10.44268 2.64003 0.002381 -0.002237 -0.000797 6.96491 5.61292 2.64003 0.002381 0.002237 -0.000797 7.78131 9.76202 3.87326 -0.000625 -0.001822 -0.000374 7.78131 6.29358 3.87326 -0.000625 0.001822 -0.000374 2.38740 13.84104 6.19993 -0.000353 0.000305 0.001295 2.38740 2.21456 6.19993 -0.000353 -0.000305 0.001295 1.20285 14.45909 7.01510 -0.000262 -0.001336 0.000757 1.20285 1.59651 7.01510 -0.000262 0.001336 0.000757 8.29752 10.25095 7.73793 -0.000559 -0.004120 0.003062 8.29752 5.80465 7.73793 -0.000559 0.004120 0.003062 7.30838 9.69174 6.64266 0.000413 0.000907 -0.000851 7.30838 6.36386 6.64266 0.000413 -0.000907 -0.000851 0.80664 10.02487 3.85831 -0.000366 -0.003176 -0.000060 0.80664 6.03073 3.85831 -0.000366 0.003176 -0.000060 1.32027 11.15450 4.87194 0.000942 0.002928 0.000906 1.32027 4.90110 4.87194 0.000942 -0.002928 0.000906 5.48789 8.02780 9.62310 0.005281 0.000000 -0.006290 6.24369 8.02780 8.25836 -0.001050 0.000000 -0.002151 6.15689 0.00000 6.41790 -0.001013 0.000000 0.001061 0.86996 0.00000 9.82488 -0.008070 0.000000 -0.005293 5.73812 0.00000 7.92131 0.002046 0.000000 0.002230 1.62657 0.00000 8.42967 0.002465 0.000000 -0.001089 1.33949 2.59874 2.57220 0.000375 -0.000758 0.000383 1.33949 13.45686 2.57220 0.000375 0.000758 0.000383 0.30811 2.14602 1.49136 -0.001062 0.000819 -0.001473 0.30811 13.90958 1.49136 -0.001062 -0.000819 -0.001473 4.49556 13.39314 9.25228 -0.001253 -0.000658 -0.000769 4.49556 2.66246 9.25228 -0.001253 0.000658 -0.000769 5.99585 14.05038 9.24421 -0.002224 0.001732 0.003291 5.99585 2.00522 9.24421 -0.002224 -0.001732 0.003291 9.52678 10.71080 9.41958 0.001716 0.000487 0.003979 9.52678 5.34480 9.41958 0.001716 -0.000487 0.003979 1.27490 9.92849 8.97026 0.001578 0.002287 0.000357 1.27490 6.12711 8.97026 0.001578 -0.002287 0.000357 7.10021 2.17244 1.85182 0.001112 0.003618 0.001333 7.10021 13.88316 1.85182 0.001112 -0.003618 0.001333 6.71764 3.71399 1.52099 0.001443 -0.002326 0.004648 6.71764 12.34161 1.52099 0.001443 0.002326 0.004648 5.67745 0.00000 3.89370 -0.003952 0.000000 -0.000241 0.00556 0.00000 11.84920 -0.002497 0.000000 -0.007271 4.34998 0.00000 4.74061 -0.000313 0.000000 0.000821 1.55517 0.00000 12.08886 -0.016042 0.000000 0.001333 ----------------------------------------------------------------------------------- total drift: -0.016492 0.000000 -0.005924 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4855317160 eV energy without entropy= -680.4855317160 energy(sigma->0) = -680.48553172 d Force = 0.1206980E-03[ 0.672E-04, 0.174E-03] d Energy = 0.1205132E-03 0.185E-06 d Force = 0.3048449E+00[ 0.305E+00, 0.305E+00] d Ewald = 0.3048450E+00-0.528E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000121 1 .order -0.000121 -0.000174 -0.000067 (g-gl).g = 0.474E-03 g.g = 0.668E-03 gl.gl = 0.137E-02 g(Force) = 0.668E-03 g(Stress)= 0.000E+00 ortho = 0.915E-04 gamma = 0.34660 trial = 0.24899 opt step = 0.40528 (harmonic = 0.40528) maximal distance =0.00056935 next E = -680.485553 (d E = -0.00014) -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation volume of typ 1: 7.3 % volume of typ 2: 2.2 % volume of typ 3: 0.9 % volume of typ 4: 0.8 % volume of typ 5: 2.3 % volume of typ 6: 0.2 % total charge # of ion s p d tot ------------------------------------------ 1 2.017 5.971 0.155 8.142 2 2.045 6.037 0.260 8.341 3 2.060 6.074 0.310 8.443 4 2.060 6.074 0.310 8.443 5 2.030 6.011 0.210 8.251 6 2.043 6.006 0.199 8.248 7 2.043 6.027 0.243 8.312 8 2.043 6.027 0.243 8.312 9 0.282 0.419 0.270 0.971 10 0.282 0.419 0.270 0.971 11 0.257 0.381 0.249 0.887 12 0.257 0.381 0.249 0.887 13 0.251 0.376 0.248 0.875 14 0.251 0.386 0.259 0.896 15 0.249 0.371 0.242 0.862 16 0.249 0.371 0.242 0.862 17 1.051 1.906 0.823 3.780 18 1.051 1.906 0.823 3.780 19 1.050 1.900 0.818 3.768 20 1.050 1.900 0.818 3.768 21 1.050 1.898 0.813 3.761 22 1.050 1.898 0.813 3.761 23 1.051 1.899 0.809 3.759 24 1.051 1.899 0.809 3.759 25 1.316 2.835 0.001 4.152 26 1.318 2.848 0.003 4.169 27 1.317 2.853 0.002 4.173 28 1.317 2.853 0.002 4.173 29 1.318 2.839 0.002 4.160 30 1.318 2.840 0.002 4.160 31 1.318 2.842 0.002 4.163 32 1.318 2.842 0.002 4.163 33 1.262 2.925 0.016 4.203 34 1.262 2.925 0.016 4.203 35 1.267 2.920 0.017 4.204 36 1.267 2.920 0.017 4.204 37 1.267 2.921 0.017 4.205 38 1.267 2.921 0.017 4.205 39 1.264 2.916 0.015 4.195 40 1.264 2.916 0.015 4.195 41 1.262 2.929 0.016 4.206 42 1.262 2.929 0.016 4.206 43 1.262 2.905 0.014 4.181 44 1.262 2.905 0.014 4.181 45 1.254 2.927 0.012 4.193 46 1.254 2.927 0.012 4.193 47 1.264 2.901 0.015 4.179 48 1.264 2.901 0.015 4.179 49 1.236 2.979 0.014 4.228 50 1.235 2.984 0.010 4.229 51 1.235 2.984 0.010 4.229 52 1.245 2.958 0.014 4.217 53 1.245 2.958 0.014 4.217 54 1.238 2.970 0.013 4.221 55 1.238 2.970 0.013 4.221 56 1.231 2.984 0.011 4.226 57 1.231 2.984 0.011 4.226 58 1.257 2.923 0.013 4.193 59 1.257 2.923 0.013 4.193 60 1.257 2.921 0.013 4.190 61 1.257 2.921 0.013 4.190 62 1.256 2.937 0.014 4.207 63 1.256 2.937 0.014 4.207 64 1.255 2.918 0.012 4.186 65 1.255 2.918 0.012 4.186 66 1.254 2.919 0.012 4.184 67 1.254 2.919 0.012 4.184 68 1.259 2.929 0.015 4.203 69 1.259 2.929 0.015 4.203 70 1.281 2.880 0.021 4.182 71 1.281 2.880 0.021 4.182 72 1.283 2.877 0.021 4.182 73 1.283 2.877 0.021 4.182 74 1.231 3.000 0.013 4.243 75 1.232 2.992 0.013 4.237 76 1.229 2.998 0.011 4.239 77 1.238 2.968 0.011 4.218 78 1.238 2.968 0.011 4.218 79 1.239 2.971 0.013 4.222 80 1.239 2.971 0.013 4.222 81 1.239 2.965 0.012 4.215 82 1.239 2.965 0.012 4.215 83 1.233 2.979 0.011 4.223 84 1.233 2.979 0.011 4.223 85 1.242 2.956 0.013 4.211 86 1.235 2.971 0.014 4.220 87 0.157 0.006 0.000 0.164 88 0.155 0.006 0.000 0.161 89 0.141 0.006 0.000 0.147 90 0.141 0.006 0.000 0.147 91 0.143 0.006 0.000 0.150 92 0.143 0.006 0.000 0.150 93 0.155 0.006 0.000 0.161 94 0.155 0.006 0.000 0.161 95 0.149 0.006 0.000 0.155 96 0.149 0.006 0.000 0.155 97 0.148 0.006 0.000 0.155 98 0.148 0.006 0.000 0.155 99 0.155 0.006 0.000 0.161 100 0.155 0.006 0.000 0.161 101 0.150 0.006 0.000 0.156 102 0.150 0.006 0.000 0.156 103 0.136 0.006 0.000 0.142 104 0.136 0.006 0.000 0.142 105 0.155 0.006 0.000 0.161 106 0.155 0.006 0.000 0.162 107 0.150 0.006 0.000 0.157 108 0.138 0.006 0.000 0.144 109 0.156 0.006 0.000 0.162 110 0.157 0.006 0.000 0.164 111 0.141 0.006 0.000 0.147 112 0.141 0.006 0.000 0.147 113 0.144 0.006 0.000 0.150 114 0.144 0.006 0.000 0.150 115 0.150 0.006 0.000 0.157 116 0.150 0.006 0.000 0.157 117 0.146 0.006 0.000 0.152 118 0.146 0.006 0.000 0.152 119 0.151 0.006 0.000 0.157 120 0.151 0.006 0.000 0.157 121 0.137 0.006 0.000 0.143 122 0.137 0.006 0.000 0.143 123 0.146 0.006 0.000 0.152 124 0.146 0.006 0.000 0.152 125 0.148 0.006 0.000 0.154 126 0.148 0.006 0.000 0.154 127 0.146 0.006 0.000 0.152 128 0.155 0.006 0.000 0.161 129 0.154 0.006 0.000 0.160 130 0.157 0.006 0.000 0.164 -------------------------------------------------- tot 111.48 248.30 11.27 371.05 total amount of memory used by VASP MPI-rank0 334560. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 46293. kBytes fftplans : 33909. kBytes grid : 165903. kBytes one-center: 1054. kBytes wavefun : 57401. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 33014.520 User time (sec): 30771.248 System time (sec): 2243.272 Elapsed time (sec): 33112.527 Maximum memory used (kb): 566192. Average memory used (kb): N/A Minor page faults: 29136849 Major page faults: 0 Voluntary context switches: 58128